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 1ati_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASSLDELVA LCKRRGFIFQ SSEIYGGLQG VYDYGPLGVE LKNNLKQAWW DATA SEQUENCE RRNVYERDDM EGLDASVLTH RLVLHYSGHE ATFADPMVDN XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXWT PPRYFNMMFQ DLRGPRGGRG LLAYLRPETA QGIFVNFKNV DATA SEQUENCE LDATSRKLGF GIAQIGKAFR NEITPRNFIF RVREFEQMEI EYFVRPGEDE DATA SEQUENCE YWHRYWVEER LKWWQEMGLS RENLVPYQQP PESSAHYAKA TVDILYRFPH DATA SEQUENCE GSLELEGIAQ RTDFDLGSHT KDQEALGITA RVLRNEHSTQ RLAYRDPETG DATA SEQUENCE KWFVPYVIEP SAGVDRGVLA LLAEAFTREE LPNGEERIVL KLKPQLAPIK DATA SEQUENCE VAVIPLVKNR PEITEYAKRL KARLLALGLG RVLYEDTGNI GKAYRRHDEV DATA SEQUENCE GTPFAVTVDY DTIGQSKDGT TRLKDTVTVR DRDTMEQIRL HVDELEGFLR DATA SEQUENCE ERLRW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.652 177.584 0.114 0.000 1.274 1 A CA 0.000 52.108 52.037 0.118 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 A N 0.382 123.209 122.820 0.012 0.000 2.304 2 A HA 0.676 4.995 4.320 -0.002 0.000 0.301 2 A C 1.138 178.607 177.584 -0.192 0.000 1.132 2 A CA 0.314 52.176 52.037 -0.292 0.000 0.819 2 A CB 0.395 19.032 19.000 -0.605 0.000 1.094 2 A HN 2.040 nan 8.150 nan 0.000 0.492 3 S N 0.573 116.138 115.700 -0.225 0.000 2.456 3 S HA 0.148 4.617 4.470 -0.002 0.000 0.224 3 S C 0.939 175.470 174.600 -0.114 0.000 1.035 3 S CA 0.644 58.771 58.200 -0.122 0.000 0.940 3 S CB -0.330 62.824 63.200 -0.077 0.000 0.799 3 S HN 1.486 nan 8.310 nan 0.000 0.508 4 S N 0.329 115.928 115.700 -0.169 0.000 2.566 4 S HA 0.573 5.041 4.470 -0.002 0.000 0.298 4 S C 0.502 175.019 174.600 -0.139 0.000 1.083 4 S CA -0.933 57.194 58.200 -0.121 0.000 0.978 4 S CB 1.439 64.575 63.200 -0.106 0.000 1.073 4 S HN 0.140 nan 8.310 nan 0.000 0.491 5 L N 1.215 122.378 121.223 -0.099 0.000 2.156 5 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 5 L C 1.066 177.803 176.870 -0.222 0.000 1.095 5 L CA 1.911 56.666 54.840 -0.142 0.000 0.770 5 L CB -1.136 40.824 42.059 -0.164 0.000 0.914 5 L HN 0.774 nan 8.230 nan 0.000 0.439 6 D N -0.254 120.038 120.400 -0.181 0.000 2.224 6 D HA -0.157 4.481 4.640 -0.002 0.000 0.205 6 D C 1.980 178.192 176.300 -0.146 0.000 0.965 6 D CA 0.643 54.536 54.000 -0.177 0.000 0.852 6 D CB 0.089 40.821 40.800 -0.113 0.000 0.947 6 D HN 0.431 nan 8.370 nan 0.000 0.494 7 E N 0.377 120.491 120.200 -0.142 0.000 2.058 7 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 7 E C 2.249 178.827 176.600 -0.036 0.000 0.997 7 E CA 0.620 56.965 56.400 -0.092 0.000 0.801 7 E CB -0.027 29.508 29.700 -0.275 0.000 0.746 7 E HN 0.278 nan 8.360 nan 0.000 0.450 8 L N 0.248 121.384 121.223 -0.145 0.000 1.988 8 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 8 L C 2.548 179.330 176.870 -0.147 0.000 1.071 8 L CA 0.780 55.570 54.840 -0.082 0.000 0.744 8 L CB -0.656 41.334 42.059 -0.115 0.000 0.893 8 L HN 0.049 nan 8.230 nan 0.000 0.433 9 V N 0.492 120.169 119.914 -0.395 0.000 2.317 9 V HA -0.382 3.737 4.120 -0.002 0.000 0.251 9 V C 2.774 178.776 176.094 -0.154 0.000 1.065 9 V CA 2.047 64.008 62.300 -0.564 0.000 1.049 9 V CB -1.084 30.309 31.823 -0.717 0.000 0.651 9 V HN 0.530 nan 8.190 nan 0.000 0.450 10 A N -0.355 122.416 122.820 -0.081 0.000 1.858 10 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 10 A C 2.182 179.816 177.584 0.084 0.000 1.190 10 A CA 2.147 54.196 52.037 0.019 0.000 0.617 10 A CB -0.619 18.396 19.000 0.025 0.000 0.827 10 A HN 0.470 nan 8.150 nan 0.000 0.443 11 L N -0.324 120.963 121.223 0.108 0.000 2.017 11 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 11 L C 2.526 179.513 176.870 0.195 0.000 1.073 11 L CA 2.271 57.202 54.840 0.151 0.000 0.745 11 L CB -0.774 41.388 42.059 0.172 0.000 0.894 11 L HN 0.466 nan 8.230 nan 0.000 0.432 12 C N -0.187 119.205 119.300 0.152 0.000 2.401 12 C HA -0.225 4.233 4.460 -0.002 0.000 0.276 12 C C 2.891 178.013 174.990 0.221 0.000 1.233 12 C CA 1.582 60.730 59.018 0.218 0.000 1.753 12 C CB -0.916 26.943 27.740 0.198 0.000 2.029 12 C HN 0.622 nan 8.230 nan 0.000 0.478 13 K N 0.394 120.922 120.400 0.213 0.000 2.076 13 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 13 K C 2.366 179.144 176.600 0.296 0.000 1.051 13 K CA 0.979 57.444 56.287 0.296 0.000 0.949 13 K CB -0.322 32.344 32.500 0.276 0.000 0.726 13 K HN 0.382 nan 8.250 nan 0.000 0.443 14 R N 0.411 121.034 120.500 0.206 0.000 2.105 14 R HA -0.054 4.285 4.340 -0.002 0.000 0.239 14 R C 1.510 177.904 176.300 0.156 0.000 1.135 14 R CA 1.440 57.639 56.100 0.165 0.000 0.967 14 R CB 0.126 30.499 30.300 0.121 0.000 0.861 14 R HN 0.117 nan 8.270 nan 0.000 0.442 15 R N -0.960 119.645 120.500 0.175 0.000 2.397 15 R HA 0.166 4.504 4.340 -0.002 0.000 0.241 15 R C 0.232 176.499 176.300 -0.055 0.000 0.914 15 R CA 0.654 56.808 56.100 0.091 0.000 1.071 15 R CB 1.258 31.648 30.300 0.150 0.000 1.116 15 R HN 0.445 nan 8.270 nan 0.000 0.524 16 G N 1.383 110.170 108.800 -0.022 0.000 2.303 16 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.260 16 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.260 16 G C 0.085 174.690 174.900 -0.491 0.000 1.106 16 G CA -0.228 44.707 45.100 -0.275 0.000 0.900 16 G HN 0.289 nan 8.290 nan 0.000 0.495 17 F N -0.325 119.437 119.950 -0.314 0.000 2.399 17 F HA 0.511 5.037 4.527 -0.002 0.000 0.282 17 F C 1.566 177.136 175.800 -0.384 0.000 1.027 17 F CA 0.703 58.577 58.000 -0.210 0.000 1.333 17 F CB 0.411 39.365 39.000 -0.077 0.000 1.132 17 F HN 0.216 nan 8.300 nan 0.000 0.590 18 I N -0.795 119.615 120.570 -0.267 0.000 2.722 18 I HA 0.314 4.483 4.170 -0.002 0.000 0.295 18 I C -1.553 174.409 176.117 -0.259 0.000 1.161 18 I CA -0.775 60.279 61.300 -0.409 0.000 1.032 18 I CB 2.597 40.366 38.000 -0.384 0.000 1.244 18 I HN -0.269 nan 8.210 nan 0.000 0.421 19 F N 1.809 121.798 119.950 0.064 0.000 2.588 19 F HA 0.402 4.927 4.527 -0.002 0.000 0.314 19 F C 0.119 176.003 175.800 0.140 0.000 1.069 19 F CA -1.099 56.967 58.000 0.111 0.000 0.931 19 F CB 1.533 40.563 39.000 0.051 0.000 1.260 19 F HN 0.332 nan 8.300 nan 0.000 0.465 20 Q N 1.597 121.582 119.800 0.308 0.000 2.262 20 Q HA 0.217 4.556 4.340 -0.002 0.000 0.272 20 Q C 0.062 176.050 176.000 -0.021 0.000 1.076 20 Q CA 0.173 55.983 55.803 0.012 0.000 0.905 20 Q CB 0.882 29.615 28.738 -0.008 0.000 1.182 20 Q HN 0.625 nan 8.270 nan 0.000 0.390 21 S N 3.972 119.612 115.700 -0.099 0.000 2.552 21 S HA 0.085 4.554 4.470 -0.002 0.000 0.289 21 S C -0.002 174.581 174.600 -0.028 0.000 1.304 21 S CA 0.689 58.877 58.200 -0.022 0.000 1.063 21 S CB -0.146 63.046 63.200 -0.014 0.000 0.848 21 S HN 0.942 nan 8.310 nan 0.000 0.499 22 S N 1.807 117.505 115.700 -0.002 0.000 3.476 22 S HA -0.194 4.274 4.470 -0.002 0.000 0.309 22 S C 0.944 175.526 174.600 -0.031 0.000 1.222 22 S CA 1.113 59.315 58.200 0.003 0.000 0.922 22 S CB -2.086 61.149 63.200 0.057 0.000 1.023 22 S HN 0.943 nan 8.310 nan 0.000 0.591 23 E N 1.213 121.377 120.200 -0.060 0.000 2.108 23 E HA -0.258 4.091 4.350 -0.002 0.000 0.203 23 E C 1.884 178.424 176.600 -0.100 0.000 1.022 23 E CA 2.025 58.384 56.400 -0.068 0.000 0.823 23 E CB -0.300 29.353 29.700 -0.078 0.000 0.744 23 E HN 0.938 nan 8.360 nan 0.000 0.456 24 I N -1.848 118.599 120.570 -0.206 0.000 2.657 24 I HA -0.206 3.963 4.170 -0.002 0.000 0.261 24 I C 0.780 176.748 176.117 -0.249 0.000 1.212 24 I CA 1.232 62.353 61.300 -0.297 0.000 1.453 24 I CB -0.266 37.447 38.000 -0.478 0.000 1.092 24 I HN 0.032 nan 8.210 nan 0.000 0.452 25 Y N 1.903 122.190 120.300 -0.022 0.000 2.681 25 Y HA 0.509 5.058 4.550 -0.002 0.000 0.267 25 Y C 1.584 177.476 175.900 -0.014 0.000 1.166 25 Y CA -0.689 57.401 58.100 -0.016 0.000 1.209 25 Y CB 0.413 38.864 38.460 -0.014 0.000 1.161 25 Y HN 0.365 nan 8.280 nan 0.000 0.534 26 G N -0.891 107.968 108.800 0.098 0.000 2.176 26 G HA2 0.028 3.987 3.960 -0.002 0.000 0.232 26 G HA3 0.028 3.987 3.960 -0.002 0.000 0.232 26 G C 0.616 175.537 174.900 0.034 0.000 0.986 26 G CA 0.044 45.179 45.100 0.058 0.000 0.643 26 G HN 1.088 nan 8.290 nan 0.000 0.522 27 G N -1.370 107.448 108.800 0.030 0.000 2.731 27 G HA2 0.184 4.142 3.960 -0.002 0.000 0.686 27 G HA3 0.184 4.142 3.960 -0.002 0.000 0.686 27 G C -0.180 174.721 174.900 0.002 0.000 1.395 27 G CA 0.059 45.155 45.100 -0.006 0.000 0.870 27 G HN 1.686 nan 8.290 nan 0.000 0.591 28 L N 1.826 123.035 121.223 -0.023 0.000 2.959 28 L HA 0.432 4.770 4.340 -0.002 0.000 0.236 28 L C 1.180 178.031 176.870 -0.030 0.000 1.296 28 L CA -0.136 54.703 54.840 -0.003 0.000 1.047 28 L CB 0.341 42.406 42.059 0.011 0.000 1.395 28 L HN 0.827 nan 8.230 nan 0.000 0.492 29 Q N 1.304 121.079 119.800 -0.041 0.000 3.700 29 Q HA -0.116 4.223 4.340 -0.002 0.000 0.401 29 Q C 1.105 177.101 176.000 -0.007 0.000 1.030 29 Q CA 1.586 57.361 55.803 -0.047 0.000 1.246 29 Q CB 0.038 28.782 28.738 0.011 0.000 1.132 29 Q HN 0.922 nan 8.270 nan 0.000 0.504 30 G N 1.685 110.456 108.800 -0.048 0.000 2.218 30 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 30 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 30 G C -0.203 174.758 174.900 0.102 0.000 0.994 30 G CA -0.003 45.154 45.100 0.096 0.000 0.637 30 G HN 1.370 nan 8.290 nan 0.000 0.505 31 V N -1.792 118.080 119.914 -0.070 0.000 2.604 31 V HA 0.938 5.056 4.120 -0.002 0.000 0.305 31 V C -0.508 175.446 176.094 -0.233 0.000 1.043 31 V CA -1.678 60.627 62.300 0.009 0.000 0.888 31 V CB 1.527 33.395 31.823 0.075 0.000 0.995 31 V HN 0.383 nan 8.190 nan 0.000 0.429 32 Y N 1.264 121.564 120.300 0.001 0.000 2.630 32 Y HA 0.782 5.331 4.550 -0.002 0.000 0.337 32 Y C -0.181 175.703 175.900 -0.026 0.000 1.051 32 Y CA -0.843 57.222 58.100 -0.058 0.000 1.121 32 Y CB 1.944 40.261 38.460 -0.238 0.000 1.299 32 Y HN 0.674 nan 8.280 nan 0.000 0.498 33 D N -0.098 120.376 120.400 0.124 0.000 2.619 33 D HA 0.234 4.873 4.640 -0.002 0.000 0.241 33 D C -1.574 174.708 176.300 -0.031 0.000 1.087 33 D CA -0.529 53.548 54.000 0.129 0.000 0.851 33 D CB 1.725 42.643 40.800 0.198 0.000 1.474 33 D HN 0.344 nan 8.370 nan 0.000 0.478 34 Y N 0.587 120.902 120.300 0.026 0.000 2.367 34 Y HA 0.437 4.986 4.550 -0.002 0.000 0.342 34 Y C 1.311 177.157 175.900 -0.089 0.000 0.979 34 Y CA -0.335 57.735 58.100 -0.050 0.000 1.161 34 Y CB 1.342 39.788 38.460 -0.023 0.000 1.155 34 Y HN 0.328 nan 8.280 nan 0.000 0.503 35 G N 4.053 112.738 108.800 -0.192 0.000 2.621 35 G HA2 0.159 4.118 3.960 -0.002 0.000 0.271 35 G HA3 0.159 4.118 3.960 -0.002 0.000 0.271 35 G C -1.652 173.197 174.900 -0.085 0.000 1.236 35 G CA -1.257 43.721 45.100 -0.203 0.000 0.958 35 G HN 0.404 nan 8.290 nan 0.000 0.512 36 P HA -0.172 nan 4.420 nan 0.000 0.219 36 P C 2.058 179.287 177.300 -0.120 0.000 1.161 36 P CA 1.259 64.325 63.100 -0.058 0.000 0.909 36 P CB 0.056 31.725 31.700 -0.052 0.000 0.793 37 L N -1.904 119.147 121.223 -0.287 0.000 2.109 37 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 37 L C 2.638 179.367 176.870 -0.235 0.000 1.086 37 L CA 1.647 56.211 54.840 -0.460 0.000 0.760 37 L CB -1.401 39.995 42.059 -1.104 0.000 0.910 37 L HN 0.070 nan 8.230 nan 0.000 0.437 38 G N -0.209 108.540 108.800 -0.085 0.000 2.414 38 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.215 38 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.215 38 G C 1.558 176.604 174.900 0.244 0.000 1.188 38 G CA 1.018 46.302 45.100 0.307 0.000 0.783 38 G HN 0.205 nan 8.290 nan 0.000 0.537 39 V N 0.980 120.972 119.914 0.131 0.000 2.324 39 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 39 V C 2.755 178.861 176.094 0.020 0.000 1.060 39 V CA 2.125 64.445 62.300 0.033 0.000 1.042 39 V CB -0.597 31.242 31.823 0.026 0.000 0.650 39 V HN 0.257 nan 8.190 nan 0.000 0.450 40 E N 0.236 120.461 120.200 0.042 0.000 2.023 40 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 40 E C 2.169 178.822 176.600 0.089 0.000 1.003 40 E CA 1.484 57.917 56.400 0.055 0.000 0.809 40 E CB -0.733 28.996 29.700 0.048 0.000 0.755 40 E HN 0.481 nan 8.360 nan 0.000 0.449 41 L N 1.753 123.060 121.223 0.139 0.000 2.013 41 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 41 L C 2.423 179.363 176.870 0.117 0.000 1.073 41 L CA 2.186 57.128 54.840 0.169 0.000 0.753 41 L CB -0.583 41.635 42.059 0.264 0.000 0.890 41 L HN 0.049 nan 8.230 nan 0.000 0.432 42 K N -0.405 120.034 120.400 0.066 0.000 2.020 42 K HA -0.252 4.067 4.320 -0.002 0.000 0.212 42 K C 1.921 178.506 176.600 -0.026 0.000 1.050 42 K CA 2.417 58.677 56.287 -0.044 0.000 0.929 42 K CB -0.336 31.991 32.500 -0.289 0.000 0.714 42 K HN 0.565 nan 8.250 nan 0.000 0.443 43 N N -0.036 118.651 118.700 -0.022 0.000 2.120 43 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 43 N C 1.520 177.065 175.510 0.058 0.000 1.024 43 N CA 1.596 54.643 53.050 -0.004 0.000 0.852 43 N CB -0.180 38.305 38.487 -0.004 0.000 1.003 43 N HN 0.330 nan 8.380 nan 0.000 0.424 44 N N 0.475 119.233 118.700 0.097 0.000 2.149 44 N HA -0.155 4.583 4.740 -0.002 0.000 0.188 44 N C 1.659 177.286 175.510 0.194 0.000 1.019 44 N CA 0.559 53.703 53.050 0.157 0.000 0.857 44 N CB -0.038 38.553 38.487 0.173 0.000 0.997 44 N HN 0.134 nan 8.380 nan 0.000 0.426 45 L N 1.808 123.134 121.223 0.172 0.000 2.027 45 L HA -0.096 4.243 4.340 -0.002 0.000 0.206 45 L C 1.762 178.776 176.870 0.240 0.000 1.074 45 L CA 1.663 56.637 54.840 0.222 0.000 0.745 45 L CB -0.284 41.889 42.059 0.191 0.000 0.898 45 L HN 0.005 nan 8.230 nan 0.000 0.433 46 K N -0.750 119.724 120.400 0.123 0.000 2.063 46 K HA -0.230 4.089 4.320 -0.002 0.000 0.208 46 K C 2.067 178.788 176.600 0.203 0.000 1.048 46 K CA 1.965 58.305 56.287 0.089 0.000 0.928 46 K CB -0.347 32.144 32.500 -0.017 0.000 0.713 46 K HN 0.523 nan 8.250 nan 0.000 0.442 47 Q N 0.433 120.325 119.800 0.153 0.000 2.050 47 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 47 Q C 2.292 178.395 176.000 0.172 0.000 0.980 47 Q CA 1.474 57.363 55.803 0.143 0.000 0.840 47 Q CB -0.268 28.532 28.738 0.104 0.000 0.898 47 Q HN 0.377 nan 8.270 nan 0.000 0.424 48 A N 0.170 123.113 122.820 0.205 0.000 1.940 48 A HA -0.214 4.104 4.320 -0.002 0.000 0.219 48 A C 1.725 179.469 177.584 0.266 0.000 1.176 48 A CA 1.310 53.442 52.037 0.159 0.000 0.631 48 A CB -0.981 18.162 19.000 0.239 0.000 0.814 48 A HN 0.654 nan 8.150 nan 0.000 0.446 49 W N -0.813 120.558 121.300 0.117 0.000 2.381 49 W HA -0.141 4.517 4.660 -0.002 0.000 0.301 49 W C 2.199 178.587 176.519 -0.219 0.000 1.205 49 W CA 1.583 58.791 57.345 -0.229 0.000 1.285 49 W CB -0.247 29.028 29.460 -0.309 0.000 1.133 49 W HN 0.504 nan 8.180 nan 0.000 0.521 50 W N 1.598 122.937 121.300 0.065 0.000 2.381 50 W HA -0.179 4.480 4.660 -0.002 0.000 0.301 50 W C 2.435 178.656 176.519 -0.497 0.000 1.205 50 W CA 2.086 59.324 57.345 -0.178 0.000 1.285 50 W CB -0.705 28.671 29.460 -0.141 0.000 1.133 50 W HN -0.079 nan 8.180 nan 0.000 0.521 51 R N 0.735 121.113 120.500 -0.203 0.000 2.083 51 R HA -0.268 4.070 4.340 -0.002 0.000 0.237 51 R C 2.399 178.543 176.300 -0.260 0.000 1.137 51 R CA 2.381 58.300 56.100 -0.302 0.000 0.951 51 R CB -0.584 29.638 30.300 -0.130 0.000 0.851 51 R HN -0.064 nan 8.270 nan 0.000 0.434 52 R N 0.953 121.291 120.500 -0.271 0.000 2.070 52 R HA -0.064 4.274 4.340 -0.002 0.000 0.233 52 R C 1.495 177.550 176.300 -0.407 0.000 1.137 52 R CA 2.305 58.228 56.100 -0.295 0.000 0.945 52 R CB -0.568 29.548 30.300 -0.306 0.000 0.845 52 R HN 0.392 nan 8.270 nan 0.000 0.430 53 N N -0.554 117.742 118.700 -0.674 0.000 2.422 53 N HA -0.012 4.727 4.740 -0.002 0.000 0.181 53 N C 1.119 176.307 175.510 -0.537 0.000 1.080 53 N CA 1.085 53.734 53.050 -0.669 0.000 0.893 53 N CB 0.625 38.450 38.487 -1.104 0.000 0.973 53 N HN 0.154 nan 8.380 nan 0.000 0.456 54 V N -0.229 119.329 119.914 -0.592 0.000 2.840 54 V HA 0.025 4.144 4.120 -0.002 0.000 0.234 54 V C 1.724 177.787 176.094 -0.052 0.000 1.159 54 V CA 0.374 62.408 62.300 -0.444 0.000 1.194 54 V CB -0.587 30.739 31.823 -0.829 0.000 0.971 54 V HN -0.017 nan 8.190 nan 0.000 0.494 55 Y N 1.778 121.981 120.300 -0.162 0.000 2.114 55 Y HA -0.095 4.454 4.550 -0.002 0.000 0.284 55 Y C 2.556 178.417 175.900 -0.064 0.000 1.143 55 Y CA 1.102 59.167 58.100 -0.059 0.000 1.135 55 Y CB -0.892 37.566 38.460 -0.003 0.000 0.980 55 Y HN 0.408 nan 8.280 nan 0.000 0.499 56 E N 0.265 120.513 120.200 0.080 0.000 2.418 56 E HA -0.064 4.284 4.350 -0.002 0.000 0.197 56 E C 0.533 177.135 176.600 0.003 0.000 1.026 56 E CA 0.305 56.718 56.400 0.022 0.000 0.862 56 E CB 0.062 29.750 29.700 -0.019 0.000 0.799 56 E HN 0.375 nan 8.360 nan 0.000 0.518 57 R N 0.343 120.838 120.500 -0.008 0.000 2.700 57 R HA 0.228 4.567 4.340 -0.002 0.000 0.253 57 R C -0.001 176.316 176.300 0.029 0.000 1.091 57 R CA -0.549 55.558 56.100 0.011 0.000 1.104 57 R CB 0.724 31.031 30.300 0.012 0.000 1.202 57 R HN -0.069 nan 8.270 nan 0.000 0.532 58 D N 0.128 120.555 120.400 0.046 0.000 2.503 58 D HA 0.017 4.656 4.640 -0.002 0.000 0.218 58 D C -0.271 176.059 176.300 0.050 0.000 1.183 58 D CA 0.318 54.341 54.000 0.039 0.000 0.827 58 D CB 0.598 41.418 40.800 0.034 0.000 1.034 58 D HN 0.516 nan 8.370 nan 0.000 0.510 59 D N -0.666 119.788 120.400 0.090 0.000 2.535 59 D HA 0.079 4.718 4.640 -0.002 0.000 0.229 59 D C 0.332 176.735 176.300 0.171 0.000 1.238 59 D CA -0.178 53.902 54.000 0.133 0.000 0.824 59 D CB 0.383 41.300 40.800 0.195 0.000 1.045 59 D HN -0.097 nan 8.370 nan 0.000 0.500 60 M N 0.734 120.390 119.600 0.093 0.000 2.321 60 M HA 0.439 4.918 4.480 -0.002 0.000 0.315 60 M C -0.902 175.402 176.300 0.007 0.000 1.052 60 M CA -0.407 54.925 55.300 0.054 0.000 0.936 60 M CB 2.371 34.934 32.600 -0.062 0.000 1.639 60 M HN -0.182 nan 8.290 nan 0.000 0.433 61 E N 1.018 121.246 120.200 0.047 0.000 2.183 61 E HA 0.704 5.052 4.350 -0.002 0.000 0.271 61 E C -0.121 176.486 176.600 0.012 0.000 0.919 61 E CA -0.099 56.323 56.400 0.038 0.000 0.781 61 E CB 1.820 31.561 29.700 0.068 0.000 1.140 61 E HN 0.815 nan 8.360 nan 0.000 0.402 62 G N 1.786 110.622 108.800 0.060 0.000 2.502 62 G HA2 0.627 4.585 3.960 -0.002 0.000 0.305 62 G HA3 0.627 4.585 3.960 -0.002 0.000 0.305 62 G C -1.255 173.797 174.900 0.254 0.000 1.190 62 G CA -0.240 44.949 45.100 0.147 0.000 0.933 62 G HN 0.431 nan 8.290 nan 0.000 0.503 63 L N -0.583 120.853 121.223 0.355 0.000 2.622 63 L HA 0.630 4.969 4.340 -0.002 0.000 0.258 63 L C -2.012 174.979 176.870 0.203 0.000 0.996 63 L CA -0.655 54.317 54.840 0.221 0.000 0.858 63 L CB 2.878 45.015 42.059 0.130 0.000 1.449 63 L HN 0.498 nan 8.230 nan 0.000 0.411 64 D N 2.304 122.768 120.400 0.106 0.000 2.328 64 D HA 0.641 5.280 4.640 -0.002 0.000 0.243 64 D C -1.124 175.192 176.300 0.027 0.000 1.324 64 D CA 0.070 54.101 54.000 0.052 0.000 0.966 64 D CB 1.517 42.325 40.800 0.014 0.000 1.324 64 D HN 0.775 nan 8.370 nan 0.000 0.549 65 A N 1.731 124.562 122.820 0.019 0.000 2.282 65 A HA 0.709 5.028 4.320 -0.002 0.000 0.319 65 A C 0.566 178.155 177.584 0.007 0.000 1.121 65 A CA -0.450 51.593 52.037 0.011 0.000 0.836 65 A CB 0.720 19.722 19.000 0.002 0.000 1.146 65 A HN 0.526 nan 8.150 nan 0.000 0.494 66 S N 0.007 115.715 115.700 0.013 0.000 2.593 66 S HA 0.295 4.764 4.470 -0.002 0.000 0.269 66 S C 0.839 175.456 174.600 0.029 0.000 1.334 66 S CA -0.128 58.083 58.200 0.017 0.000 1.015 66 S CB 1.028 64.239 63.200 0.017 0.000 0.912 66 S HN 0.667 nan 8.310 nan 0.000 0.541 67 V N 0.937 120.877 119.914 0.042 0.000 2.535 67 V HA 0.071 4.190 4.120 -0.002 0.000 0.246 67 V C 1.016 177.149 176.094 0.066 0.000 1.045 67 V CA 0.842 63.188 62.300 0.078 0.000 1.058 67 V CB -0.673 31.224 31.823 0.123 0.000 0.689 67 V HN 0.698 nan 8.190 nan 0.000 0.461 68 L N 1.741 122.986 121.223 0.037 0.000 2.456 68 L HA 0.166 4.505 4.340 -0.002 0.000 0.277 68 L C 0.051 176.962 176.870 0.068 0.000 1.124 68 L CA 0.370 55.232 54.840 0.036 0.000 0.880 68 L CB 0.197 42.259 42.059 0.004 0.000 1.192 68 L HN 0.233 nan 8.230 nan 0.000 0.463 69 T N 1.727 116.350 114.554 0.114 0.000 2.794 69 T HA 0.197 4.546 4.350 -0.002 0.000 0.280 69 T C -0.230 174.608 174.700 0.230 0.000 0.987 69 T CA -0.520 61.673 62.100 0.154 0.000 0.993 69 T CB 0.944 69.897 68.868 0.142 0.000 0.939 69 T HN 0.478 nan 8.240 nan 0.000 0.449 70 H N 2.584 121.713 119.070 0.097 0.000 2.928 70 H HA 0.112 4.666 4.556 -0.002 0.000 0.338 70 H C 1.826 177.252 175.328 0.164 0.000 1.047 70 H CA -0.504 55.599 56.048 0.093 0.000 1.435 70 H CB 0.603 30.402 29.762 0.063 0.000 1.428 70 H HN 0.646 nan 8.280 nan 0.000 0.590 71 R N 3.914 124.756 120.500 0.571 0.000 2.133 71 R HA -0.219 4.119 4.340 -0.002 0.000 0.245 71 R C 1.724 178.210 176.300 0.310 0.000 1.137 71 R CA 2.239 58.631 56.100 0.487 0.000 0.947 71 R CB -0.361 30.112 30.300 0.288 0.000 0.865 71 R HN 0.790 nan 8.270 nan 0.000 0.437 72 L N 0.309 121.598 121.223 0.111 0.000 2.043 72 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 72 L C 2.593 179.478 176.870 0.026 0.000 1.075 72 L CA 1.400 56.156 54.840 -0.139 0.000 0.752 72 L CB -0.511 41.278 42.059 -0.449 0.000 0.891 72 L HN 0.153 nan 8.230 nan 0.000 0.432 73 V N 0.378 120.337 119.914 0.074 0.000 2.252 73 V HA -0.326 3.793 4.120 -0.002 0.000 0.249 73 V C 2.263 178.507 176.094 0.249 0.000 1.056 73 V CA 1.969 64.401 62.300 0.219 0.000 1.022 73 V CB -0.491 31.406 31.823 0.123 0.000 0.641 73 V HN 0.400 nan 8.190 nan 0.000 0.445 74 L N -0.715 120.581 121.223 0.122 0.000 2.551 74 L HA -0.069 4.270 4.340 -0.002 0.000 0.228 74 L C 2.303 179.230 176.870 0.095 0.000 1.153 74 L CA 0.844 55.705 54.840 0.034 0.000 0.851 74 L CB -0.703 41.199 42.059 -0.260 0.000 0.959 74 L HN 0.478 nan 8.230 nan 0.000 0.451 75 H N -0.440 118.625 119.070 -0.008 0.000 2.306 75 H HA -0.120 4.434 4.556 -0.002 0.000 0.307 75 H C 1.838 177.152 175.328 -0.024 0.000 1.061 75 H CA 1.556 57.556 56.048 -0.081 0.000 1.359 75 H CB -0.186 29.400 29.762 -0.294 0.000 1.407 75 H HN 0.110 nan 8.280 nan 0.000 0.517 76 Y N 0.817 121.055 120.300 -0.104 0.000 2.569 76 Y HA -0.074 4.474 4.550 -0.002 0.000 0.293 76 Y C 2.599 178.297 175.900 -0.336 0.000 1.144 76 Y CA 1.127 59.066 58.100 -0.268 0.000 1.321 76 Y CB -0.518 37.818 38.460 -0.206 0.000 0.982 76 Y HN 0.424 nan 8.280 nan 0.000 0.558 77 S N -2.326 113.382 115.700 0.013 0.000 2.575 77 S HA 0.371 4.840 4.470 -0.002 0.000 0.215 77 S C 1.945 176.633 174.600 0.146 0.000 0.966 77 S CA 0.412 58.643 58.200 0.051 0.000 0.911 77 S CB 0.068 63.470 63.200 0.336 0.000 0.780 77 S HN 0.533 nan 8.310 nan 0.000 0.514 78 G N 1.186 110.043 108.800 0.095 0.000 2.284 78 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.230 78 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.230 78 G C 0.586 175.527 174.900 0.068 0.000 1.021 78 G CA 0.407 45.555 45.100 0.081 0.000 0.619 78 G HN 0.601 nan 8.290 nan 0.000 0.510 79 H N 0.488 119.607 119.070 0.081 0.000 2.321 79 H HA -0.028 4.527 4.556 -0.002 0.000 0.295 79 H C 2.279 177.659 175.328 0.085 0.000 1.102 79 H CA 2.079 58.181 56.048 0.090 0.000 1.266 79 H CB -0.152 29.583 29.762 -0.045 0.000 1.363 79 H HN 0.606 nan 8.280 nan 0.000 0.492 80 E N -0.075 120.225 120.200 0.166 0.000 2.130 80 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 80 E C 2.130 178.821 176.600 0.151 0.000 0.998 80 E CA 1.018 57.504 56.400 0.144 0.000 0.806 80 E CB -0.068 29.752 29.700 0.198 0.000 0.738 80 E HN 0.559 nan 8.360 nan 0.000 0.459 81 A N -0.482 122.419 122.820 0.135 0.000 1.997 81 A HA -0.022 4.297 4.320 -0.002 0.000 0.212 81 A C 2.092 179.749 177.584 0.122 0.000 1.178 81 A CA 1.395 53.505 52.037 0.121 0.000 0.698 81 A CB 0.067 19.124 19.000 0.095 0.000 0.842 81 A HN 0.403 nan 8.150 nan 0.000 0.458 82 T N -5.762 108.864 114.554 0.119 0.000 2.969 82 T HA 0.228 4.576 4.350 -0.002 0.000 0.258 82 T C 0.317 175.074 174.700 0.095 0.000 0.962 82 T CA -0.235 61.923 62.100 0.097 0.000 0.903 82 T CB -0.382 68.530 68.868 0.073 0.000 1.177 82 T HN 0.072 nan 8.240 nan 0.000 0.511 83 F N 3.873 123.825 119.950 0.005 0.000 2.659 83 F HA 0.641 5.167 4.527 -0.002 0.000 0.356 83 F C 0.373 176.159 175.800 -0.023 0.000 1.273 83 F CA -1.279 56.734 58.000 0.022 0.000 1.243 83 F CB -1.188 37.904 39.000 0.153 0.000 1.683 83 F HN 0.461 nan 8.300 nan 0.000 0.679 84 A N 2.843 125.483 122.820 -0.301 0.000 2.593 84 A HA 0.679 4.998 4.320 -0.002 0.000 0.290 84 A C -1.556 175.849 177.584 -0.298 0.000 1.126 84 A CA -0.796 51.061 52.037 -0.300 0.000 0.695 84 A CB 1.235 20.169 19.000 -0.110 0.000 1.290 84 A HN 0.329 nan 8.150 nan 0.000 0.414 85 D N -0.037 120.249 120.400 -0.190 0.000 2.490 85 D HA 0.670 5.309 4.640 -0.002 0.000 0.232 85 D C -2.814 173.439 176.300 -0.079 0.000 1.053 85 D CA -0.974 52.933 54.000 -0.156 0.000 0.914 85 D CB 2.451 43.215 40.800 -0.060 0.000 1.431 85 D HN 0.287 nan 8.370 nan 0.000 0.483 86 P HA 0.204 nan 4.420 nan 0.000 0.287 86 P C -1.023 176.320 177.300 0.071 0.000 1.307 86 P CA -0.274 62.841 63.100 0.025 0.000 0.777 86 P CB 0.735 32.411 31.700 -0.040 0.000 0.883 87 M N 4.552 124.231 119.600 0.132 0.000 2.690 87 M HA 0.614 5.093 4.480 -0.002 0.000 0.302 87 M C -1.165 175.182 176.300 0.078 0.000 1.234 87 M CA -0.874 54.478 55.300 0.086 0.000 0.853 87 M CB 2.597 35.254 32.600 0.095 0.000 1.748 87 M HN 0.230 nan 8.290 nan 0.000 0.469 88 V N -1.403 118.547 119.914 0.059 0.000 3.156 88 V HA 0.718 4.837 4.120 -0.002 0.000 0.306 88 V C -1.724 174.457 176.094 0.145 0.000 1.468 88 V CA -0.857 61.499 62.300 0.093 0.000 1.047 88 V CB 2.144 34.007 31.823 0.066 0.000 1.078 88 V HN 0.937 nan 8.190 nan 0.000 0.468 89 D N -0.757 119.782 120.400 0.231 0.000 2.652 89 D HA 0.695 5.333 4.640 -0.002 0.000 0.285 89 D C -0.297 176.198 176.300 0.325 0.000 1.173 89 D CA 0.243 54.383 54.000 0.233 0.000 0.981 89 D CB 2.117 42.982 40.800 0.109 0.000 1.440 89 D HN 1.131 nan 8.370 nan 0.000 0.485 160 T N -0.048 114.679 114.554 0.289 0.000 2.788 160 T HA 0.622 4.971 4.350 -0.002 0.000 0.280 160 T C -1.837 172.945 174.700 0.138 0.000 0.984 160 T CA -1.338 60.858 62.100 0.161 0.000 0.972 160 T CB 1.125 70.062 68.868 0.115 0.000 1.039 160 T HN 0.150 nan 8.240 nan 0.000 0.530 161 P HA 0.365 nan 4.420 nan 0.000 0.274 161 P C -2.831 174.506 177.300 0.062 0.000 1.231 161 P CA -1.504 61.635 63.100 0.065 0.000 0.790 161 P CB -0.591 31.135 31.700 0.043 0.000 0.951 162 P HA 0.304 nan 4.420 nan 0.000 0.279 162 P C -0.272 177.064 177.300 0.060 0.000 1.239 162 P CA -0.023 63.111 63.100 0.057 0.000 0.789 162 P CB 0.582 32.309 31.700 0.045 0.000 0.933 163 R N 1.544 122.108 120.500 0.106 0.000 2.663 163 R HA 0.360 4.699 4.340 -0.002 0.000 0.267 163 R C -1.399 175.066 176.300 0.276 0.000 1.038 163 R CA -0.705 55.451 56.100 0.093 0.000 0.886 163 R CB 0.280 30.605 30.300 0.042 0.000 1.249 163 R HN 0.190 nan 8.270 nan 0.000 0.463 164 Y N 1.578 121.915 120.300 0.060 0.000 2.359 164 Y HA 0.312 4.861 4.550 -0.002 0.000 0.330 164 Y C 0.165 176.131 175.900 0.111 0.000 1.143 164 Y CA -1.246 56.891 58.100 0.062 0.000 1.318 164 Y CB 0.147 38.618 38.460 0.019 0.000 1.234 164 Y HN 0.495 nan 8.280 nan 0.000 0.522 165 F N 5.213 125.251 119.950 0.147 0.000 2.361 165 F HA 0.330 4.855 4.527 -0.002 0.000 0.364 165 F C -0.027 175.801 175.800 0.045 0.000 1.117 165 F CA -1.200 56.847 58.000 0.078 0.000 1.071 165 F CB 0.484 39.507 39.000 0.039 0.000 1.188 165 F HN 0.463 nan 8.300 nan 0.000 0.464 166 N N 6.739 125.082 118.700 -0.594 0.000 2.431 166 N HA 0.035 4.773 4.740 -0.002 0.000 0.265 166 N C 0.243 175.180 175.510 -0.955 0.000 1.184 166 N CA 0.033 52.776 53.050 -0.511 0.000 0.943 166 N CB 0.756 39.139 38.487 -0.174 0.000 1.080 166 N HN 0.857 nan 8.380 nan 0.000 0.477 167 M N 3.315 122.517 119.600 -0.662 0.000 2.654 167 M HA 0.116 4.594 4.480 -0.002 0.000 0.217 167 M C 0.313 176.580 176.300 -0.055 0.000 1.183 167 M CA 0.382 55.424 55.300 -0.429 0.000 0.991 167 M CB -0.060 32.377 32.600 -0.271 0.000 1.749 167 M HN 0.355 nan 8.290 nan 0.000 0.475 168 M N -0.289 119.328 119.600 0.029 0.000 2.314 168 M HA 0.323 4.802 4.480 -0.002 0.000 0.342 168 M C -0.654 175.719 176.300 0.121 0.000 1.171 168 M CA -0.425 54.965 55.300 0.151 0.000 1.098 168 M CB 1.102 33.788 32.600 0.143 0.000 1.559 168 M HN -0.064 nan 8.290 nan 0.000 0.459 169 F N 2.458 122.587 119.950 0.297 0.000 2.421 169 F HA 0.220 4.745 4.527 -0.002 0.000 0.358 169 F C 0.458 176.391 175.800 0.222 0.000 1.115 169 F CA -0.453 57.682 58.000 0.226 0.000 1.160 169 F CB 0.473 39.566 39.000 0.154 0.000 1.123 169 F HN 0.385 nan 8.300 nan 0.000 0.508 170 Q N 1.597 121.604 119.800 0.345 0.000 2.266 170 Q HA 0.678 5.017 4.340 -0.002 0.000 0.261 170 Q C -1.618 174.396 176.000 0.023 0.000 0.985 170 Q CA -1.056 54.793 55.803 0.076 0.000 0.873 170 Q CB 2.838 31.560 28.738 -0.027 0.000 1.306 170 Q HN 0.602 nan 8.270 nan 0.000 0.447 171 D N 1.279 121.628 120.400 -0.084 0.000 2.736 171 D HA 0.416 5.055 4.640 -0.002 0.000 0.223 171 D C -1.808 174.427 176.300 -0.108 0.000 1.231 171 D CA -0.571 53.387 54.000 -0.070 0.000 0.818 171 D CB 1.656 42.414 40.800 -0.070 0.000 1.587 171 D HN 0.524 nan 8.370 nan 0.000 0.463 172 L N 2.313 123.485 121.223 -0.084 0.000 2.282 172 L HA 0.487 4.825 4.340 -0.002 0.000 0.288 172 L C 0.511 177.335 176.870 -0.077 0.000 1.033 172 L CA -0.761 54.026 54.840 -0.088 0.000 0.807 172 L CB 1.435 43.451 42.059 -0.072 0.000 1.209 172 L HN 0.372 nan 8.230 nan 0.000 0.423 173 R N 3.240 123.689 120.500 -0.085 0.000 2.357 173 R HA 0.406 4.745 4.340 -0.002 0.000 0.330 173 R C 0.519 176.783 176.300 -0.060 0.000 1.102 173 R CA 1.015 57.070 56.100 -0.074 0.000 0.974 173 R CB -0.403 29.846 30.300 -0.086 0.000 1.002 173 R HN 0.896 nan 8.270 nan 0.000 0.463 174 G N 5.823 114.592 108.800 -0.050 0.000 2.520 174 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.248 174 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.248 174 G C -1.274 173.604 174.900 -0.036 0.000 1.161 174 G CA -0.211 44.865 45.100 -0.041 0.000 0.946 174 G HN 0.546 nan 8.290 nan 0.000 0.565 175 P HA -0.009 nan 4.420 nan 0.000 0.209 175 P C 1.055 178.339 177.300 -0.026 0.000 1.167 175 P CA 1.330 64.414 63.100 -0.027 0.000 0.941 175 P CB 0.034 31.719 31.700 -0.025 0.000 0.787 176 R N -1.590 118.893 120.500 -0.028 0.000 2.803 176 R HA 0.429 4.767 4.340 -0.002 0.000 0.276 176 R C 0.742 177.023 176.300 -0.031 0.000 0.978 176 R CA -0.253 55.832 56.100 -0.026 0.000 0.939 176 R CB 1.418 31.705 30.300 -0.021 0.000 1.179 176 R HN 0.156 nan 8.270 nan 0.000 0.472 177 G N 0.570 109.354 108.800 -0.027 0.000 3.262 177 G HA2 0.012 3.971 3.960 -0.002 0.000 0.222 177 G HA3 0.012 3.971 3.960 -0.002 0.000 0.222 177 G C 0.590 175.472 174.900 -0.031 0.000 1.269 177 G CA 0.146 45.228 45.100 -0.030 0.000 1.032 177 G HN 0.580 nan 8.290 nan 0.000 0.502 178 G N -0.321 108.460 108.800 -0.032 0.000 2.432 178 G HA2 0.205 4.164 3.960 -0.002 0.000 0.239 178 G HA3 0.205 4.164 3.960 -0.002 0.000 0.239 178 G C 1.009 175.885 174.900 -0.039 0.000 1.291 178 G CA -0.530 44.552 45.100 -0.030 0.000 0.863 178 G HN 0.258 nan 8.290 nan 0.000 0.560 179 R N 1.449 121.929 120.500 -0.033 0.000 2.154 179 R HA -0.098 4.240 4.340 -0.002 0.000 0.248 179 R C 2.478 178.749 176.300 -0.049 0.000 1.155 179 R CA 2.005 58.083 56.100 -0.037 0.000 0.979 179 R CB -0.558 29.727 30.300 -0.025 0.000 0.869 179 R HN 0.571 nan 8.270 nan 0.000 0.452 180 G N -1.441 107.332 108.800 -0.045 0.000 2.920 180 G HA2 0.021 3.980 3.960 -0.002 0.000 0.208 180 G HA3 0.021 3.980 3.960 -0.002 0.000 0.208 180 G C 0.788 175.644 174.900 -0.074 0.000 1.159 180 G CA -0.057 45.013 45.100 -0.051 0.000 0.784 180 G HN 0.315 nan 8.290 nan 0.000 0.535 181 L N 0.542 121.718 121.223 -0.077 0.000 2.818 181 L HA 0.396 4.735 4.340 -0.002 0.000 0.243 181 L C 0.055 176.856 176.870 -0.114 0.000 1.185 181 L CA -0.488 54.297 54.840 -0.091 0.000 0.988 181 L CB 0.539 42.556 42.059 -0.069 0.000 1.292 181 L HN 0.100 nan 8.230 nan 0.000 0.519 182 L N 0.971 122.113 121.223 -0.134 0.000 2.350 182 L HA 0.765 5.104 4.340 -0.002 0.000 0.275 182 L C -0.045 176.679 176.870 -0.244 0.000 1.099 182 L CA 0.077 54.799 54.840 -0.196 0.000 0.808 182 L CB 1.109 43.041 42.059 -0.213 0.000 1.149 182 L HN 0.025 nan 8.230 nan 0.000 0.442 183 A N 3.528 126.169 122.820 -0.298 0.000 2.569 183 A HA 0.787 5.105 4.320 -0.002 0.000 0.290 183 A C -1.866 175.542 177.584 -0.294 0.000 1.136 183 A CA -0.482 51.425 52.037 -0.217 0.000 0.710 183 A CB 0.930 19.871 19.000 -0.098 0.000 1.303 183 A HN 0.637 nan 8.150 nan 0.000 0.413 184 Y N -0.612 119.708 120.300 0.034 0.000 2.570 184 Y HA 0.567 5.116 4.550 -0.002 0.000 0.345 184 Y C -0.105 175.819 175.900 0.039 0.000 1.014 184 Y CA -0.775 57.356 58.100 0.051 0.000 1.063 184 Y CB 1.893 40.390 38.460 0.062 0.000 1.272 184 Y HN 0.480 nan 8.280 nan 0.000 0.477 185 L N 3.953 125.338 121.223 0.270 0.000 2.268 185 L HA 0.409 4.748 4.340 -0.002 0.000 0.289 185 L C 0.199 177.232 176.870 0.271 0.000 1.064 185 L CA -0.741 54.192 54.840 0.155 0.000 0.824 185 L CB 0.400 42.420 42.059 -0.066 0.000 1.202 185 L HN 0.672 nan 8.230 nan 0.000 0.433 186 R N 4.426 125.037 120.500 0.185 0.000 2.500 186 R HA -0.037 4.301 4.340 -0.002 0.000 0.281 186 R C -1.971 174.379 176.300 0.083 0.000 0.953 186 R CA -0.631 55.512 56.100 0.071 0.000 1.108 186 R CB 0.032 30.346 30.300 0.024 0.000 0.901 186 R HN 0.363 nan 8.270 nan 0.000 0.410 187 P HA -0.017 nan 4.420 nan 0.000 0.261 187 P C -0.943 176.310 177.300 -0.079 0.000 1.268 187 P CA 0.582 63.632 63.100 -0.083 0.000 0.833 187 P CB 0.295 31.723 31.700 -0.453 0.000 1.231 188 E N -3.269 116.864 120.200 -0.112 0.000 2.388 188 E HA 0.273 4.622 4.350 -0.002 0.000 0.280 188 E C -0.543 176.017 176.600 -0.068 0.000 1.019 188 E CA -0.710 55.663 56.400 -0.045 0.000 0.806 188 E CB 0.149 29.853 29.700 0.007 0.000 1.246 188 E HN -0.437 nan 8.360 nan 0.000 0.443 189 T N 0.784 115.302 114.554 -0.060 0.000 2.985 189 T HA -0.027 4.322 4.350 -0.002 0.000 0.266 189 T C 1.729 176.365 174.700 -0.107 0.000 1.076 189 T CA 1.419 63.473 62.100 -0.077 0.000 1.135 189 T CB -0.244 68.577 68.868 -0.079 0.000 0.890 189 T HN 0.569 nan 8.240 nan 0.000 0.480 190 A N 1.852 124.602 122.820 -0.116 0.000 1.927 190 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 190 A C 2.324 179.664 177.584 -0.408 0.000 1.185 190 A CA 1.444 53.306 52.037 -0.292 0.000 0.639 190 A CB -0.577 18.358 19.000 -0.109 0.000 0.820 190 A HN 0.340 nan 8.150 nan 0.000 0.451 191 Q N -0.640 119.127 119.800 -0.055 0.000 2.181 191 Q HA -0.155 4.183 4.340 -0.002 0.000 0.205 191 Q C 2.182 178.139 176.000 -0.072 0.000 0.980 191 Q CA 1.565 57.407 55.803 0.064 0.000 0.862 191 Q CB -1.163 27.625 28.738 0.083 0.000 0.905 191 Q HN 0.694 nan 8.270 nan 0.000 0.429 192 G N 0.978 109.721 108.800 -0.095 0.000 2.442 192 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 192 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 192 G C 1.588 176.435 174.900 -0.088 0.000 1.141 192 G CA 0.670 45.729 45.100 -0.070 0.000 0.763 192 G HN 0.311 nan 8.290 nan 0.000 0.554 193 I N -0.122 120.332 120.570 -0.194 0.000 2.133 193 I HA -0.092 4.076 4.170 -0.002 0.000 0.238 193 I C 2.487 178.559 176.117 -0.075 0.000 1.074 193 I CA 0.888 62.083 61.300 -0.176 0.000 1.342 193 I CB -0.465 37.341 38.000 -0.323 0.000 1.053 193 I HN 0.036 nan 8.210 nan 0.000 0.404 194 F N 1.347 121.345 119.950 0.080 0.000 2.091 194 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 194 F C 2.605 178.381 175.800 -0.040 0.000 1.103 194 F CA 1.682 59.707 58.000 0.042 0.000 1.228 194 F CB -1.704 37.297 39.000 0.003 0.000 0.984 194 F HN 0.006 nan 8.300 nan 0.000 0.477 195 V N -1.827 118.096 119.914 0.015 0.000 3.078 195 V HA -0.111 4.008 4.120 -0.002 0.000 0.265 195 V C 1.308 177.422 176.094 0.034 0.000 1.122 195 V CA 1.908 64.174 62.300 -0.058 0.000 1.141 195 V CB -0.740 31.003 31.823 -0.134 0.000 0.735 195 V HN 0.368 nan 8.190 nan 0.000 0.498 196 N N -0.811 117.928 118.700 0.065 0.000 2.203 196 N HA 0.188 4.927 4.740 -0.002 0.000 0.207 196 N C 1.065 176.618 175.510 0.072 0.000 1.130 196 N CA 0.297 53.381 53.050 0.057 0.000 0.861 196 N CB 0.336 38.843 38.487 0.034 0.000 1.005 196 N HN 0.581 nan 8.380 nan 0.000 0.507 197 F N 2.975 122.902 119.950 -0.038 0.000 2.043 197 F HA -0.325 4.200 4.527 -0.002 0.000 0.297 197 F C 2.435 178.200 175.800 -0.058 0.000 1.118 197 F CA 1.929 59.861 58.000 -0.112 0.000 1.202 197 F CB -0.033 38.838 39.000 -0.215 0.000 0.965 197 F HN -0.104 nan 8.300 nan 0.000 0.482 198 K N 0.902 121.273 120.400 -0.048 0.000 2.032 198 K HA -0.225 4.093 4.320 -0.002 0.000 0.209 198 K C 1.853 178.370 176.600 -0.139 0.000 1.048 198 K CA 2.046 58.269 56.287 -0.107 0.000 0.927 198 K CB -0.790 31.736 32.500 0.042 0.000 0.712 198 K HN 0.269 nan 8.250 nan 0.000 0.441 199 N N 0.148 118.805 118.700 -0.072 0.000 2.018 199 N HA -0.170 4.569 4.740 -0.002 0.000 0.196 199 N C 1.800 177.253 175.510 -0.095 0.000 1.043 199 N CA 1.936 54.950 53.050 -0.059 0.000 0.856 199 N CB -0.680 37.794 38.487 -0.022 0.000 1.042 199 N HN 0.087 nan 8.380 nan 0.000 0.423 200 V N 1.325 121.171 119.914 -0.113 0.000 2.332 200 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 200 V C 2.418 178.383 176.094 -0.214 0.000 1.055 200 V CA 1.131 63.358 62.300 -0.121 0.000 1.038 200 V CB -0.640 31.145 31.823 -0.064 0.000 0.651 200 V HN 0.192 nan 8.190 nan 0.000 0.450 201 L N 0.505 121.528 121.223 -0.333 0.000 1.989 201 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 201 L C 2.188 178.920 176.870 -0.229 0.000 1.071 201 L CA 2.178 56.794 54.840 -0.373 0.000 0.749 201 L CB -0.973 40.773 42.059 -0.522 0.000 0.890 201 L HN 0.312 nan 8.230 nan 0.000 0.431 202 D N -0.239 120.061 120.400 -0.166 0.000 2.087 202 D HA -0.202 4.437 4.640 -0.002 0.000 0.192 202 D C 2.139 178.380 176.300 -0.099 0.000 0.993 202 D CA 1.815 55.752 54.000 -0.105 0.000 0.828 202 D CB -0.356 40.402 40.800 -0.070 0.000 0.968 202 D HN 0.487 nan 8.370 nan 0.000 0.448 203 A N 0.191 122.954 122.820 -0.095 0.000 1.972 203 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 203 A C 2.225 179.753 177.584 -0.093 0.000 1.169 203 A CA 2.503 54.492 52.037 -0.079 0.000 0.635 203 A CB -0.594 18.370 19.000 -0.060 0.000 0.810 203 A HN 0.423 nan 8.150 nan 0.000 0.446 204 T N -5.192 109.281 114.554 -0.137 0.000 3.015 204 T HA 0.213 4.562 4.350 -0.002 0.000 0.250 204 T C 0.729 175.326 174.700 -0.171 0.000 1.057 204 T CA 0.845 62.850 62.100 -0.157 0.000 1.066 204 T CB -0.080 68.662 68.868 -0.209 0.000 0.959 204 T HN 0.643 nan 8.240 nan 0.000 0.488 205 S N 1.245 116.840 115.700 -0.175 0.000 3.698 205 S HA -0.129 4.340 4.470 -0.002 0.000 0.338 205 S C 0.205 174.696 174.600 -0.181 0.000 1.089 205 S CA -0.066 58.048 58.200 -0.145 0.000 0.991 205 S CB -1.250 61.891 63.200 -0.098 0.000 0.909 205 S HN 0.536 nan 8.310 nan 0.000 0.485 206 R N 1.081 121.388 120.500 -0.320 0.000 2.594 206 R HA 0.427 4.766 4.340 -0.002 0.000 0.272 206 R C 0.426 176.579 176.300 -0.246 0.000 1.074 206 R CA 0.130 55.954 56.100 -0.461 0.000 1.105 206 R CB 0.377 29.984 30.300 -1.155 0.000 1.008 206 R HN 0.226 nan 8.270 nan 0.000 0.472 207 K N 1.135 121.451 120.400 -0.141 0.000 2.185 207 K HA 0.430 4.749 4.320 -0.002 0.000 0.240 207 K C 0.080 176.700 176.600 0.034 0.000 0.983 207 K CA -0.658 55.649 56.287 0.034 0.000 0.873 207 K CB 0.861 33.402 32.500 0.068 0.000 1.118 207 K HN 0.308 nan 8.250 nan 0.000 0.441 208 L N 1.074 122.261 121.223 -0.061 0.000 2.461 208 L HA 0.301 4.640 4.340 -0.002 0.000 0.272 208 L C 0.527 177.409 176.870 0.020 0.000 1.197 208 L CA 0.650 55.446 54.840 -0.074 0.000 0.836 208 L CB 0.563 42.454 42.059 -0.279 0.000 1.105 208 L HN 0.886 nan 8.230 nan 0.000 0.477 209 G N 3.628 112.374 108.800 -0.090 0.000 3.035 209 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.214 209 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.214 209 G C -0.938 173.840 174.900 -0.203 0.000 1.063 209 G CA -0.225 44.770 45.100 -0.175 0.000 1.109 209 G HN 0.716 nan 8.290 nan 0.000 0.563 210 F N -0.444 119.086 119.950 -0.700 0.000 2.688 210 F HA 0.836 5.362 4.527 -0.002 0.000 0.308 210 F C 0.017 175.460 175.800 -0.596 0.000 1.117 210 F CA -0.464 57.219 58.000 -0.528 0.000 0.976 210 F CB 0.921 39.800 39.000 -0.201 0.000 1.291 210 F HN 0.747 nan 8.300 nan 0.000 0.439 211 G N 2.100 110.734 108.800 -0.276 0.000 2.818 211 G HA2 0.755 4.714 3.960 -0.002 0.000 0.286 211 G HA3 0.755 4.714 3.960 -0.002 0.000 0.286 211 G C -2.024 172.938 174.900 0.103 0.000 1.364 211 G CA -1.160 43.777 45.100 -0.272 0.000 0.938 211 G HN 0.817 nan 8.290 nan 0.000 0.490 212 I N 0.758 121.344 120.570 0.025 0.000 2.468 212 I HA 0.525 4.694 4.170 -0.002 0.000 0.285 212 I C 0.202 176.290 176.117 -0.047 0.000 1.039 212 I CA -0.732 60.621 61.300 0.089 0.000 1.074 212 I CB 2.017 40.151 38.000 0.224 0.000 1.228 212 I HN 0.620 nan 8.210 nan 0.000 0.436 213 A N 5.912 128.664 122.820 -0.113 0.000 2.306 213 A HA 0.850 5.169 4.320 -0.002 0.000 0.330 213 A C -0.681 176.932 177.584 0.048 0.000 1.146 213 A CA -0.330 51.633 52.037 -0.123 0.000 0.827 213 A CB 1.679 20.415 19.000 -0.439 0.000 1.178 213 A HN 0.730 nan 8.150 nan 0.000 0.490 214 Q N 0.616 120.557 119.800 0.235 0.000 2.479 214 Q HA 0.636 4.974 4.340 -0.002 0.000 0.276 214 Q C -2.198 173.921 176.000 0.198 0.000 0.989 214 Q CA -0.504 55.481 55.803 0.304 0.000 0.864 214 Q CB 1.501 30.316 28.738 0.127 0.000 1.444 214 Q HN 0.705 nan 8.270 nan 0.000 0.388 215 I N 1.818 122.496 120.570 0.181 0.000 2.608 215 I HA 0.929 5.097 4.170 -0.002 0.000 0.295 215 I C 0.157 176.234 176.117 -0.066 0.000 1.049 215 I CA -0.760 60.513 61.300 -0.045 0.000 1.063 215 I CB 2.364 40.319 38.000 -0.075 0.000 1.248 215 I HN 0.821 nan 8.210 nan 0.000 0.424 216 G N 3.651 112.379 108.800 -0.121 0.000 2.430 216 G HA2 0.345 4.303 3.960 -0.002 0.000 0.300 216 G HA3 0.345 4.303 3.960 -0.002 0.000 0.300 216 G C -2.010 172.774 174.900 -0.193 0.000 1.330 216 G CA -0.766 44.259 45.100 -0.124 0.000 0.813 216 G HN 0.442 nan 8.290 nan 0.000 0.487 217 K N -0.603 119.673 120.400 -0.208 0.000 2.098 217 K HA 0.800 5.118 4.320 -0.002 0.000 0.258 217 K C -0.181 176.110 176.600 -0.515 0.000 0.973 217 K CA -0.040 56.014 56.287 -0.388 0.000 0.898 217 K CB 1.750 34.078 32.500 -0.287 0.000 1.057 217 K HN 0.963 nan 8.250 nan 0.000 0.447 218 A N 2.169 124.370 122.820 -1.032 0.000 2.572 218 A HA 0.728 5.047 4.320 -0.002 0.000 0.295 218 A C -1.785 174.951 177.584 -1.414 0.000 1.072 218 A CA -0.696 50.776 52.037 -0.943 0.000 0.691 218 A CB 0.747 19.312 19.000 -0.725 0.000 1.291 218 A HN 0.530 nan 8.150 nan 0.000 0.404 219 F N 0.562 120.452 119.950 -0.100 0.000 2.499 219 F HA 0.648 5.174 4.527 -0.002 0.000 0.333 219 F C 0.288 176.408 175.800 0.534 0.000 1.138 219 F CA -0.296 57.896 58.000 0.321 0.000 0.945 219 F CB 2.183 41.442 39.000 0.432 0.000 1.181 219 F HN 0.646 nan 8.300 nan 0.000 0.435 220 R N 2.081 123.044 120.500 0.771 0.000 2.343 220 R HA 0.363 4.702 4.340 -0.002 0.000 0.320 220 R C -0.336 176.116 176.300 0.254 0.000 0.956 220 R CA -0.498 55.923 56.100 0.535 0.000 0.836 220 R CB 0.675 31.293 30.300 0.530 0.000 1.151 220 R HN 0.512 nan 8.270 nan 0.000 0.450 221 N N 3.277 121.850 118.700 -0.212 0.000 3.254 221 N HA -0.019 4.720 4.740 -0.002 0.000 0.308 221 N C -0.752 174.792 175.510 0.056 0.000 1.281 221 N CA -0.076 52.680 53.050 -0.490 0.000 1.212 221 N CB -0.026 38.019 38.487 -0.738 0.000 1.478 221 N HN 0.596 nan 8.380 nan 0.000 0.548 222 E N 0.622 120.902 120.200 0.133 0.000 2.458 222 E HA -0.070 4.279 4.350 -0.002 0.000 0.264 222 E C 1.257 177.926 176.600 0.116 0.000 1.097 222 E CA 0.098 56.580 56.400 0.136 0.000 0.973 222 E CB 0.431 30.216 29.700 0.141 0.000 0.963 222 E HN 0.229 nan 8.360 nan 0.000 0.451 223 I N 1.058 121.671 120.570 0.073 0.000 2.512 223 I HA -0.040 4.129 4.170 -0.002 0.000 0.247 223 I C 0.687 176.813 176.117 0.014 0.000 1.094 223 I CA 1.153 62.448 61.300 -0.008 0.000 1.427 223 I CB -0.784 37.190 38.000 -0.043 0.000 1.149 223 I HN 0.585 nan 8.210 nan 0.000 0.438 224 T N 0.622 115.197 114.554 0.036 0.000 2.892 224 T HA 0.501 4.850 4.350 -0.002 0.000 0.311 224 T C -2.683 172.058 174.700 0.069 0.000 1.033 224 T CA -1.860 60.267 62.100 0.045 0.000 0.991 224 T CB 1.441 70.329 68.868 0.033 0.000 0.981 224 T HN -0.154 nan 8.240 nan 0.000 0.457 225 P HA 0.421 nan 4.420 nan 0.000 0.279 225 P C 0.050 177.421 177.300 0.118 0.000 1.318 225 P CA -0.463 62.706 63.100 0.116 0.000 0.819 225 P CB 0.482 32.263 31.700 0.135 0.000 0.927 226 R N 2.568 123.135 120.500 0.113 0.000 2.549 226 R HA 0.260 4.599 4.340 -0.002 0.000 0.259 226 R C 0.206 176.594 176.300 0.146 0.000 1.095 226 R CA -0.776 55.388 56.100 0.107 0.000 1.148 226 R CB 0.231 30.578 30.300 0.078 0.000 1.181 226 R HN 0.423 nan 8.270 nan 0.000 0.571 227 N N 1.646 120.415 118.700 0.115 0.000 1.874 227 N HA -0.285 4.454 4.740 -0.002 0.000 0.333 227 N C -0.176 175.500 175.510 0.278 0.000 1.214 227 N CA 0.647 53.772 53.050 0.124 0.000 0.856 227 N CB -0.626 37.838 38.487 -0.038 0.000 1.109 227 N HN 0.552 nan 8.380 nan 0.000 0.525 228 F N 0.616 120.574 119.950 0.013 0.000 2.157 228 F HA -0.395 4.131 4.527 -0.002 0.000 0.312 228 F C 1.594 177.195 175.800 -0.331 0.000 0.144 228 F CA 1.228 59.111 58.000 -0.195 0.000 0.896 228 F CB -1.324 37.516 39.000 -0.267 0.000 4.054 228 F HN 0.354 nan 8.300 nan 0.000 0.189 229 I N 0.853 120.860 120.570 -0.938 0.000 2.623 229 I HA -0.274 3.895 4.170 -0.002 0.000 0.261 229 I C 1.980 177.682 176.117 -0.692 0.000 1.204 229 I CA 1.391 62.099 61.300 -0.986 0.000 1.444 229 I CB -0.818 36.470 38.000 -1.186 0.000 1.094 229 I HN 0.392 nan 8.210 nan 0.000 0.451 230 F N 0.498 120.336 119.950 -0.187 0.000 2.128 230 F HA -0.032 4.494 4.527 -0.002 0.000 0.295 230 F C 1.242 176.988 175.800 -0.090 0.000 1.100 230 F CA 0.934 58.858 58.000 -0.128 0.000 1.260 230 F CB -0.327 38.610 39.000 -0.105 0.000 1.009 230 F HN -0.130 nan 8.300 nan 0.000 0.476 231 R N 1.268 121.842 120.500 0.123 0.000 2.396 231 R HA 0.433 4.772 4.340 -0.002 0.000 0.292 231 R C -0.821 175.538 176.300 0.098 0.000 1.240 231 R CA -0.308 55.842 56.100 0.083 0.000 1.270 231 R CB 0.507 30.869 30.300 0.104 0.000 1.108 231 R HN 0.073 nan 8.270 nan 0.000 0.573 232 V N -0.896 119.053 119.914 0.059 0.000 3.046 232 V HA 0.563 4.682 4.120 -0.002 0.000 0.316 232 V C 0.905 177.152 176.094 0.254 0.000 1.104 232 V CA -1.147 61.253 62.300 0.165 0.000 1.006 232 V CB 2.916 34.836 31.823 0.163 0.000 1.058 232 V HN 0.463 nan 8.190 nan 0.000 0.440 233 R N -0.142 120.579 120.500 0.368 0.000 2.206 233 R HA 0.343 4.682 4.340 -0.002 0.000 0.198 233 R C 0.412 177.081 176.300 0.615 0.000 0.986 233 R CA 0.352 56.780 56.100 0.547 0.000 1.029 233 R CB 0.644 31.292 30.300 0.581 0.000 0.966 233 R HN 0.886 nan 8.270 nan 0.000 0.487 234 E N 0.396 120.854 120.200 0.429 0.000 2.248 234 E HA 0.396 4.744 4.350 -0.002 0.000 0.267 234 E C -1.359 175.361 176.600 0.201 0.000 0.877 234 E CA -0.728 55.716 56.400 0.072 0.000 0.759 234 E CB 1.219 31.003 29.700 0.141 0.000 1.182 234 E HN -0.082 nan 8.360 nan 0.000 0.418 235 F N 0.137 119.948 119.950 -0.233 0.000 3.122 235 F HA 0.513 5.038 4.527 -0.002 0.000 0.325 235 F C -1.434 174.253 175.800 -0.187 0.000 1.162 235 F CA -1.073 56.847 58.000 -0.133 0.000 0.876 235 F CB 0.795 39.747 39.000 -0.080 0.000 1.429 235 F HN 0.294 nan 8.300 nan 0.000 0.484 236 E N 0.300 120.472 120.200 -0.046 0.000 2.312 236 E HA 0.583 4.932 4.350 -0.002 0.000 0.267 236 E C -1.589 174.998 176.600 -0.022 0.000 0.894 236 E CA -1.132 55.177 56.400 -0.151 0.000 0.773 236 E CB 2.949 32.555 29.700 -0.157 0.000 1.241 236 E HN 0.588 nan 8.360 nan 0.000 0.432 237 Q N 1.099 120.839 119.800 -0.100 0.000 2.458 237 Q HA 0.577 4.916 4.340 -0.002 0.000 0.282 237 Q C -0.934 174.918 176.000 -0.246 0.000 1.106 237 Q CA -0.831 54.920 55.803 -0.087 0.000 0.814 237 Q CB 2.683 31.412 28.738 -0.016 0.000 1.425 237 Q HN 0.388 nan 8.270 nan 0.000 0.437 238 M N 1.758 121.141 119.600 -0.362 0.000 2.022 238 M HA 0.431 4.909 4.480 -0.002 0.000 0.298 238 M C -1.114 174.969 176.300 -0.361 0.000 0.909 238 M CA -0.232 54.586 55.300 -0.804 0.000 0.914 238 M CB 1.474 33.041 32.600 -1.722 0.000 1.486 238 M HN 0.446 nan 8.290 nan 0.000 0.415 239 E N 3.171 123.304 120.200 -0.112 0.000 2.299 239 E HA 0.789 5.138 4.350 -0.002 0.000 0.265 239 E C -1.119 175.545 176.600 0.107 0.000 0.911 239 E CA -0.878 55.543 56.400 0.035 0.000 0.789 239 E CB 3.311 32.993 29.700 -0.030 0.000 1.246 239 E HN 0.562 nan 8.360 nan 0.000 0.427 240 I N 1.338 121.883 120.570 -0.041 0.000 2.686 240 I HA 0.254 4.423 4.170 -0.002 0.000 0.295 240 I C -0.881 175.055 176.117 -0.301 0.000 1.114 240 I CA -0.814 60.363 61.300 -0.204 0.000 1.038 240 I CB 2.134 39.876 38.000 -0.430 0.000 1.238 240 I HN 0.289 nan 8.210 nan 0.000 0.420 241 E N 5.186 125.170 120.200 -0.358 0.000 2.235 241 E HA 0.227 4.576 4.350 -0.002 0.000 0.252 241 E C -1.582 174.520 176.600 -0.831 0.000 0.886 241 E CA -0.571 55.516 56.400 -0.522 0.000 0.767 241 E CB 2.076 31.503 29.700 -0.456 0.000 1.205 241 E HN 0.367 nan 8.360 nan 0.000 0.421 242 Y N 3.238 123.025 120.300 -0.855 0.000 2.454 242 Y HA 0.282 4.830 4.550 -0.002 0.000 0.345 242 Y C -0.731 174.691 175.900 -0.796 0.000 0.970 242 Y CA -0.871 56.764 58.100 -0.774 0.000 1.204 242 Y CB 0.239 38.353 38.460 -0.576 0.000 1.122 242 Y HN 0.279 nan 8.280 nan 0.000 0.514 243 F N 5.226 124.780 119.950 -0.661 0.000 2.438 243 F HA 0.460 4.986 4.527 -0.002 0.000 0.356 243 F C -0.107 175.416 175.800 -0.462 0.000 1.099 243 F CA -0.426 57.278 58.000 -0.494 0.000 1.185 243 F CB 0.387 39.040 39.000 -0.579 0.000 1.115 243 F HN 0.100 nan 8.300 nan 0.000 0.526 244 V N 3.522 123.430 119.914 -0.010 0.000 2.962 244 V HA 0.438 4.556 4.120 -0.002 0.000 0.313 244 V C -0.223 175.994 176.094 0.205 0.000 1.099 244 V CA -1.391 60.951 62.300 0.071 0.000 0.971 244 V CB 2.321 34.252 31.823 0.180 0.000 1.028 244 V HN 0.700 nan 8.190 nan 0.000 0.430 245 R N 3.718 124.336 120.500 0.197 0.000 2.401 245 R HA 0.156 4.494 4.340 -0.002 0.000 0.299 245 R C -1.735 174.514 176.300 -0.086 0.000 1.064 245 R CA -0.908 55.274 56.100 0.137 0.000 1.000 245 R CB 0.989 31.337 30.300 0.081 0.000 0.973 245 R HN 0.414 nan 8.270 nan 0.000 0.438 246 P HA -0.257 nan 4.420 nan 0.000 0.226 246 P C 0.926 177.916 177.300 -0.517 0.000 1.154 246 P CA 2.326 64.944 63.100 -0.803 0.000 0.918 246 P CB 0.022 31.369 31.700 -0.589 0.000 0.790 247 G N -0.362 108.280 108.800 -0.262 0.000 2.421 247 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 247 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 247 G C 1.169 176.060 174.900 -0.015 0.000 1.171 247 G CA 0.594 45.617 45.100 -0.127 0.000 0.775 247 G HN 0.350 nan 8.290 nan 0.000 0.543 248 E N 1.376 121.621 120.200 0.076 0.000 2.516 248 E HA -0.037 4.312 4.350 -0.002 0.000 0.199 248 E C 1.842 178.665 176.600 0.372 0.000 1.069 248 E CA 0.494 57.032 56.400 0.229 0.000 0.876 248 E CB -0.041 29.876 29.700 0.362 0.000 0.843 248 E HN 0.707 nan 8.360 nan 0.000 0.530 249 D N 2.117 122.689 120.400 0.287 0.000 2.116 249 D HA -0.276 4.362 4.640 -0.002 0.000 0.193 249 D C 1.348 177.876 176.300 0.379 0.000 0.998 249 D CA 1.257 55.490 54.000 0.389 0.000 0.836 249 D CB -0.185 40.870 40.800 0.424 0.000 0.951 249 D HN 0.319 nan 8.370 nan 0.000 0.449 250 E N -0.309 120.051 120.200 0.267 0.000 2.150 250 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 250 E C 2.163 178.893 176.600 0.218 0.000 0.985 250 E CA 0.775 57.302 56.400 0.211 0.000 0.814 250 E CB -0.493 29.284 29.700 0.128 0.000 0.752 250 E HN 0.481 nan 8.360 nan 0.000 0.466 251 Y N 0.519 120.862 120.300 0.072 0.000 2.109 251 Y HA -0.213 4.335 4.550 -0.003 0.000 0.285 251 Y C 1.846 177.730 175.900 -0.026 0.000 1.131 251 Y CA 1.447 59.502 58.100 -0.075 0.000 1.121 251 Y CB -0.795 37.492 38.460 -0.288 0.000 0.987 251 Y HN -0.023 nan 8.280 nan 0.000 0.495 252 W N 0.081 121.333 121.300 -0.080 0.000 2.325 252 W HA -0.276 4.383 4.660 -0.002 0.000 0.299 252 W C 2.866 179.442 176.519 0.094 0.000 1.215 252 W CA 1.716 59.007 57.345 -0.091 0.000 1.244 252 W CB -0.632 28.959 29.460 0.218 0.000 1.140 252 W HN 0.286 nan 8.180 nan 0.000 0.523 253 H N 1.410 120.660 119.070 0.299 0.000 2.319 253 H HA -0.191 4.364 4.556 -0.001 0.000 0.299 253 H C 2.262 177.670 175.328 0.134 0.000 1.092 253 H CA 2.342 58.531 56.048 0.236 0.000 1.302 253 H CB -0.203 29.666 29.762 0.178 0.000 1.373 253 H HN 0.233 nan 8.280 nan 0.000 0.497 254 R N -0.436 120.210 120.500 0.243 0.000 2.148 254 R HA -0.148 4.191 4.340 -0.002 0.000 0.223 254 R C 2.268 178.550 176.300 -0.030 0.000 1.088 254 R CA 1.365 57.542 56.100 0.128 0.000 0.985 254 R CB -1.035 29.311 30.300 0.076 0.000 0.880 254 R HN 0.329 nan 8.270 nan 0.000 0.451 255 Y N 0.375 120.495 120.300 -0.298 0.000 2.114 255 Y HA -0.177 4.372 4.550 -0.003 0.000 0.284 255 Y C 1.438 177.125 175.900 -0.356 0.000 1.143 255 Y CA 1.515 59.342 58.100 -0.454 0.000 1.135 255 Y CB -0.632 37.352 38.460 -0.792 0.000 0.980 255 Y HN 0.092 nan 8.280 nan 0.000 0.499 256 W N -0.301 120.777 121.300 -0.370 0.000 2.363 256 W HA -0.153 4.506 4.660 -0.003 0.000 0.296 256 W C 2.442 178.783 176.519 -0.297 0.000 1.212 256 W CA 1.802 58.889 57.345 -0.431 0.000 1.260 256 W CB -0.417 28.888 29.460 -0.259 0.000 1.131 256 W HN -0.100 nan 8.180 nan 0.000 0.530 257 V N 0.165 120.082 119.914 0.004 0.000 2.295 257 V HA -0.292 3.826 4.120 -0.002 0.000 0.246 257 V C 1.867 177.967 176.094 0.010 0.000 1.049 257 V CA 2.077 64.404 62.300 0.046 0.000 1.024 257 V CB -0.943 30.938 31.823 0.096 0.000 0.648 257 V HN 0.187 nan 8.190 nan 0.000 0.447 258 E N -0.101 120.050 120.200 -0.081 0.000 2.077 258 E HA -0.271 4.077 4.350 -0.002 0.000 0.193 258 E C 2.244 178.786 176.600 -0.097 0.000 0.989 258 E CA 1.382 57.736 56.400 -0.076 0.000 0.800 258 E CB -0.119 29.510 29.700 -0.118 0.000 0.746 258 E HN 0.589 nan 8.360 nan 0.000 0.452 259 E N 1.259 121.298 120.200 -0.268 0.000 2.038 259 E HA -0.186 4.162 4.350 -0.002 0.000 0.195 259 E C 1.999 178.585 176.600 -0.023 0.000 1.000 259 E CA 1.415 57.645 56.400 -0.284 0.000 0.803 259 E CB 0.046 29.306 29.700 -0.734 0.000 0.750 259 E HN 0.025 nan 8.360 nan 0.000 0.448 260 R N 0.120 120.670 120.500 0.082 0.000 2.081 260 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 260 R C 2.338 178.884 176.300 0.409 0.000 1.131 260 R CA 0.895 57.137 56.100 0.238 0.000 0.960 260 R CB -1.013 29.463 30.300 0.294 0.000 0.856 260 R HN 0.313 nan 8.270 nan 0.000 0.436 261 L N 1.823 123.236 121.223 0.318 0.000 2.012 261 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 261 L C 2.354 179.398 176.870 0.290 0.000 1.073 261 L CA 1.846 56.877 54.840 0.319 0.000 0.748 261 L CB -0.662 41.502 42.059 0.175 0.000 0.891 261 L HN 0.168 nan 8.230 nan 0.000 0.431 262 K N -1.044 119.470 120.400 0.190 0.000 2.026 262 K HA -0.274 4.045 4.320 -0.002 0.000 0.208 262 K C 2.135 178.851 176.600 0.194 0.000 1.048 262 K CA 1.985 58.359 56.287 0.146 0.000 0.929 262 K CB -0.536 32.007 32.500 0.071 0.000 0.713 262 K HN 0.407 nan 8.250 nan 0.000 0.439 263 W N 0.671 121.980 121.300 0.015 0.000 2.333 263 W HA -0.231 4.427 4.660 -0.003 0.000 0.316 263 W C 1.697 178.224 176.519 0.013 0.000 1.215 263 W CA 2.004 59.316 57.345 -0.055 0.000 1.278 263 W CB -0.880 28.459 29.460 -0.202 0.000 1.154 263 W HN 0.181 nan 8.180 nan 0.000 0.486 264 W N 0.451 121.878 121.300 0.213 0.000 2.325 264 W HA -0.271 4.387 4.660 -0.002 0.000 0.299 264 W C 2.583 179.037 176.519 -0.109 0.000 1.215 264 W CA 1.836 59.179 57.345 -0.003 0.000 1.244 264 W CB -0.745 28.814 29.460 0.166 0.000 1.140 264 W HN 0.051 nan 8.180 nan 0.000 0.523 265 Q N -0.126 119.789 119.800 0.191 0.000 2.123 265 Q HA -0.169 4.170 4.340 -0.002 0.000 0.199 265 Q C 1.920 177.926 176.000 0.010 0.000 0.966 265 Q CA 1.327 57.190 55.803 0.101 0.000 0.845 265 Q CB -0.385 28.413 28.738 0.099 0.000 0.907 265 Q HN 0.435 nan 8.270 nan 0.000 0.439 266 E N 0.301 120.468 120.200 -0.054 0.000 2.160 266 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 266 E C 1.742 178.272 176.600 -0.116 0.000 0.991 266 E CA 0.760 57.117 56.400 -0.072 0.000 0.810 266 E CB 0.010 29.660 29.700 -0.083 0.000 0.742 266 E HN 0.328 nan 8.360 nan 0.000 0.466 267 M N -0.958 118.464 119.600 -0.297 0.000 2.557 267 M HA 0.018 4.497 4.480 -0.002 0.000 0.259 267 M C 1.509 177.766 176.300 -0.071 0.000 1.086 267 M CA 1.132 56.271 55.300 -0.268 0.000 1.096 267 M CB 0.003 32.271 32.600 -0.554 0.000 1.424 267 M HN 0.349 nan 8.290 nan 0.000 0.488 268 G N 0.145 108.930 108.800 -0.025 0.000 2.205 268 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.180 268 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.180 268 G C 0.035 174.963 174.900 0.048 0.000 1.004 268 G CA -0.513 44.595 45.100 0.013 0.000 0.670 268 G HN 0.371 nan 8.290 nan 0.000 0.496 269 L N 2.143 123.414 121.223 0.080 0.000 2.326 269 L HA 0.523 4.862 4.340 -0.002 0.000 0.278 269 L C 0.734 177.673 176.870 0.116 0.000 1.092 269 L CA -0.534 54.381 54.840 0.124 0.000 0.810 269 L CB 1.442 43.590 42.059 0.149 0.000 1.153 269 L HN 0.133 nan 8.230 nan 0.000 0.439 270 S N 1.519 117.284 115.700 0.108 0.000 2.565 270 S HA 0.108 4.577 4.470 -0.002 0.000 0.276 270 S C 0.924 175.551 174.600 0.044 0.000 1.326 270 S CA -0.644 57.591 58.200 0.059 0.000 1.045 270 S CB 1.503 64.721 63.200 0.030 0.000 0.918 270 S HN 0.528 nan 8.310 nan 0.000 0.505 271 R N 2.067 122.587 120.500 0.033 0.000 2.127 271 R HA -0.118 4.221 4.340 -0.002 0.000 0.238 271 R C 1.343 177.636 176.300 -0.012 0.000 1.134 271 R CA 1.664 57.779 56.100 0.024 0.000 0.975 271 R CB -0.504 29.812 30.300 0.026 0.000 0.865 271 R HN 0.607 nan 8.270 nan 0.000 0.447 272 E N 0.078 120.261 120.200 -0.028 0.000 2.209 272 E HA -0.110 4.238 4.350 -0.002 0.000 0.196 272 E C 0.890 177.422 176.600 -0.114 0.000 0.993 272 E CA 1.271 57.636 56.400 -0.058 0.000 0.819 272 E CB -0.150 29.517 29.700 -0.054 0.000 0.745 272 E HN 0.422 nan 8.360 nan 0.000 0.477 273 N N -0.287 118.323 118.700 -0.150 0.000 2.280 273 N HA 0.079 4.818 4.740 -0.002 0.000 0.192 273 N C -0.176 175.140 175.510 -0.324 0.000 1.109 273 N CA 0.136 52.986 53.050 -0.333 0.000 0.855 273 N CB 0.714 38.896 38.487 -0.509 0.000 0.974 273 N HN 0.157 nan 8.380 nan 0.000 0.482 274 L N 0.888 122.033 121.223 -0.130 0.000 2.322 274 L HA 0.474 4.813 4.340 -0.002 0.000 0.279 274 L C -0.382 176.455 176.870 -0.055 0.000 1.036 274 L CA -0.695 54.105 54.840 -0.067 0.000 0.807 274 L CB 2.133 44.201 42.059 0.016 0.000 1.226 274 L HN -0.287 nan 8.230 nan 0.000 0.433 275 V N 3.531 123.421 119.914 -0.040 0.000 2.445 275 V HA 0.265 4.384 4.120 -0.002 0.000 0.283 275 V C -2.409 173.716 176.094 0.052 0.000 1.014 275 V CA -1.349 60.948 62.300 -0.005 0.000 0.852 275 V CB 1.689 33.492 31.823 -0.033 0.000 1.021 275 V HN 0.577 nan 8.190 nan 0.000 0.435 276 P HA 0.212 nan 4.420 nan 0.000 0.277 276 P C -1.076 176.301 177.300 0.128 0.000 1.354 276 P CA -0.012 63.147 63.100 0.097 0.000 0.891 276 P CB -0.071 31.674 31.700 0.075 0.000 1.058 277 Y N 2.743 123.055 120.300 0.021 0.000 2.323 277 Y HA 0.363 4.912 4.550 -0.002 0.000 0.331 277 Y C 0.202 176.118 175.900 0.026 0.000 1.092 277 Y CA -0.544 57.564 58.100 0.014 0.000 1.150 277 Y CB 1.411 39.873 38.460 0.002 0.000 1.200 277 Y HN 0.242 nan 8.280 nan 0.000 0.472 278 Q N 5.144 124.552 119.800 -0.653 0.000 2.325 278 Q HA 0.290 4.629 4.340 -0.002 0.000 0.262 278 Q C -1.156 174.347 176.000 -0.827 0.000 0.968 278 Q CA -0.757 54.749 55.803 -0.496 0.000 0.877 278 Q CB 1.014 29.569 28.738 -0.305 0.000 1.253 278 Q HN 0.752 nan 8.270 nan 0.000 0.448 279 Q N 4.502 124.074 119.800 -0.380 0.000 2.352 279 Q HA 0.256 4.594 4.340 -0.002 0.000 0.260 279 Q C -2.056 173.852 176.000 -0.154 0.000 0.976 279 Q CA -1.601 54.094 55.803 -0.180 0.000 0.881 279 Q CB 0.700 29.457 28.738 0.033 0.000 1.235 279 Q HN 0.485 nan 8.270 nan 0.000 0.419 280 P HA 0.115 nan 4.420 nan 0.000 0.278 280 P C -2.397 174.881 177.300 -0.038 0.000 1.238 280 P CA -1.696 61.372 63.100 -0.054 0.000 0.794 280 P CB 0.817 32.516 31.700 -0.002 0.000 0.955 281 P HA -0.200 nan 4.420 nan 0.000 0.221 281 P C 0.977 178.253 177.300 -0.040 0.000 1.141 281 P CA 1.514 64.586 63.100 -0.047 0.000 0.794 281 P CB 0.043 31.718 31.700 -0.042 0.000 0.764 282 E N -1.283 118.902 120.200 -0.025 0.000 2.107 282 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 282 E C 1.981 178.567 176.600 -0.024 0.000 0.982 282 E CA 1.269 57.657 56.400 -0.021 0.000 0.809 282 E CB -0.683 29.012 29.700 -0.009 0.000 0.756 282 E HN 0.217 nan 8.360 nan 0.000 0.459 283 S N 0.223 115.916 115.700 -0.013 0.000 2.425 283 S HA 0.037 4.505 4.470 -0.002 0.000 0.225 283 S C 0.939 175.513 174.600 -0.044 0.000 1.024 283 S CA 0.003 58.199 58.200 -0.008 0.000 0.951 283 S CB 0.096 63.324 63.200 0.046 0.000 0.796 283 S HN 0.019 nan 8.310 nan 0.000 0.498 284 S N 2.667 118.328 115.700 -0.066 0.000 2.571 284 S HA 0.373 4.842 4.470 -0.002 0.000 0.297 284 S C 0.442 174.921 174.600 -0.201 0.000 1.234 284 S CA -0.479 57.645 58.200 -0.126 0.000 1.120 284 S CB 0.011 63.137 63.200 -0.122 0.000 0.923 284 S HN 0.548 nan 8.310 nan 0.000 0.504 285 A N 2.951 125.589 122.820 -0.302 0.000 2.531 285 A HA 0.157 4.476 4.320 -0.002 0.000 0.236 285 A C 1.271 178.498 177.584 -0.595 0.000 1.062 285 A CA 0.414 52.192 52.037 -0.431 0.000 0.760 285 A CB -0.224 18.423 19.000 -0.589 0.000 0.995 285 A HN 1.157 nan 8.150 nan 0.000 0.501 286 H N 0.928 119.749 119.070 -0.415 0.000 2.375 286 H HA -0.353 4.201 4.556 -0.003 0.000 0.289 286 H C 1.082 176.213 175.328 -0.329 0.000 1.121 286 H CA 2.962 58.826 56.048 -0.308 0.000 1.207 286 H CB -0.837 28.817 29.762 -0.180 0.000 1.355 286 H HN 0.897 nan 8.280 nan 0.000 0.486 287 Y N -0.476 119.283 120.300 -0.901 0.000 2.511 287 Y HA 0.567 5.116 4.550 -0.002 0.000 0.279 287 Y C 1.232 176.938 175.900 -0.323 0.000 1.157 287 Y CA -0.479 57.247 58.100 -0.623 0.000 1.300 287 Y CB -0.387 37.488 38.460 -0.976 0.000 1.052 287 Y HN 0.444 nan 8.280 nan 0.000 0.529 288 A N 2.398 124.821 122.820 -0.662 0.000 2.671 288 A HA 0.177 4.496 4.320 -0.002 0.000 0.306 288 A C 1.521 179.007 177.584 -0.163 0.000 1.473 288 A CA -0.486 51.358 52.037 -0.321 0.000 1.155 288 A CB -0.223 18.536 19.000 -0.402 0.000 1.123 288 A HN 0.522 nan 8.150 nan 0.000 0.545 289 K N 1.349 121.706 120.400 -0.070 0.000 2.286 289 K HA 0.019 4.338 4.320 -0.002 0.000 0.203 289 K C 0.443 177.007 176.600 -0.060 0.000 1.045 289 K CA 1.438 57.703 56.287 -0.036 0.000 0.935 289 K CB -0.144 32.373 32.500 0.028 0.000 0.737 289 K HN 1.030 nan 8.250 nan 0.000 0.460 290 A N -0.966 121.811 122.820 -0.071 0.000 2.550 290 A HA 0.409 4.728 4.320 -0.002 0.000 0.295 290 A C -1.027 176.533 177.584 -0.040 0.000 1.001 290 A CA -0.271 51.695 52.037 -0.119 0.000 0.660 290 A CB 1.111 19.965 19.000 -0.242 0.000 1.308 290 A HN 0.096 nan 8.150 nan 0.000 0.426 291 T N -0.861 113.686 114.554 -0.011 0.000 3.087 291 T HA 0.584 4.933 4.350 -0.002 0.000 0.351 291 T C -1.806 172.965 174.700 0.119 0.000 1.520 291 T CA -0.111 62.079 62.100 0.150 0.000 1.111 291 T CB 1.061 69.998 68.868 0.115 0.000 1.353 291 T HN 1.760 nan 8.240 nan 0.000 0.481 292 V N 3.535 123.570 119.914 0.202 0.000 2.656 292 V HA 0.625 4.744 4.120 -0.002 0.000 0.307 292 V C -0.916 175.277 176.094 0.166 0.000 1.051 292 V CA -0.766 61.627 62.300 0.154 0.000 0.893 292 V CB 2.080 34.010 31.823 0.178 0.000 0.999 292 V HN 0.970 nan 8.190 nan 0.000 0.426 293 D N 3.302 123.812 120.400 0.183 0.000 2.248 293 D HA 0.580 5.219 4.640 -0.002 0.000 0.246 293 D C -0.491 175.900 176.300 0.152 0.000 1.027 293 D CA -0.163 53.941 54.000 0.174 0.000 0.853 293 D CB 2.429 43.343 40.800 0.191 0.000 1.243 293 D HN 0.330 nan 8.370 nan 0.000 0.462 294 I N 2.553 123.192 120.570 0.115 0.000 2.330 294 I HA 0.250 4.419 4.170 -0.002 0.000 0.289 294 I C -0.199 175.928 176.117 0.016 0.000 1.001 294 I CA -0.561 60.779 61.300 0.067 0.000 1.193 294 I CB 0.730 38.762 38.000 0.054 0.000 1.345 294 I HN 0.067 nan 8.210 nan 0.000 0.461 295 L N 6.106 127.333 121.223 0.008 0.000 2.344 295 L HA 0.480 4.819 4.340 -0.002 0.000 0.272 295 L C -0.895 175.943 176.870 -0.053 0.000 1.035 295 L CA -0.974 53.858 54.840 -0.013 0.000 0.807 295 L CB 1.487 43.525 42.059 -0.036 0.000 1.237 295 L HN 0.429 nan 8.230 nan 0.000 0.442 296 Y N 1.083 121.258 120.300 -0.208 0.000 2.377 296 Y HA 0.364 4.913 4.550 -0.002 0.000 0.339 296 Y C 0.184 175.852 175.900 -0.386 0.000 1.011 296 Y CA -0.905 56.968 58.100 -0.377 0.000 1.093 296 Y CB 1.492 39.570 38.460 -0.636 0.000 1.201 296 Y HN 0.456 nan 8.280 nan 0.000 0.455 297 R N 5.443 125.318 120.500 -1.042 0.000 2.878 297 R HA 0.190 4.529 4.340 -0.002 0.000 0.239 297 R C -1.306 174.600 176.300 -0.657 0.000 1.515 297 R CA 0.084 55.756 56.100 -0.712 0.000 1.210 297 R CB -0.691 29.235 30.300 -0.625 0.000 1.209 297 R HN 0.457 nan 8.270 nan 0.000 0.610 298 F N 3.272 123.106 119.950 -0.195 0.000 2.378 298 F HA 0.263 4.789 4.527 -0.002 0.000 0.319 298 F C -0.900 174.855 175.800 -0.075 0.000 1.155 298 F CA -2.255 55.755 58.000 0.016 0.000 1.157 298 F CB 0.642 39.703 39.000 0.101 0.000 1.252 298 F HN 0.363 nan 8.300 nan 0.000 0.550 299 P HA -0.193 nan 4.420 nan 0.000 0.216 299 P C 0.911 178.252 177.300 0.069 0.000 1.153 299 P CA 1.994 65.157 63.100 0.105 0.000 0.858 299 P CB -0.258 31.495 31.700 0.088 0.000 0.789 300 H N -2.928 116.125 119.070 -0.029 0.000 2.547 300 H HA 0.433 4.988 4.556 -0.002 0.000 0.266 300 H C 0.828 176.098 175.328 -0.097 0.000 0.988 300 H CA 0.220 56.216 56.048 -0.088 0.000 1.147 300 H CB -0.181 29.493 29.762 -0.146 0.000 1.365 300 H HN 0.135 nan 8.280 nan 0.000 0.589 301 G N -0.659 107.831 108.800 -0.516 0.000 2.361 301 G HA2 0.006 3.965 3.960 -0.002 0.000 0.331 301 G HA3 0.006 3.965 3.960 -0.002 0.000 0.331 301 G C -1.249 173.412 174.900 -0.399 0.000 1.324 301 G CA -0.521 44.317 45.100 -0.436 0.000 0.984 301 G HN 0.201 nan 8.290 nan 0.000 0.586 302 S N -0.385 115.154 115.700 -0.269 0.000 2.505 302 S HA 0.594 5.063 4.470 -0.002 0.000 0.276 302 S C 0.147 174.674 174.600 -0.123 0.000 1.274 302 S CA 0.005 58.098 58.200 -0.179 0.000 1.053 302 S CB 0.458 63.558 63.200 -0.167 0.000 0.919 302 S HN 0.574 nan 8.310 nan 0.000 0.490 303 L N 2.538 123.800 121.223 0.064 0.000 2.370 303 L HA 0.434 4.773 4.340 -0.002 0.000 0.266 303 L C 0.180 177.165 176.870 0.192 0.000 1.002 303 L CA -0.625 54.285 54.840 0.117 0.000 0.818 303 L CB 1.871 43.963 42.059 0.054 0.000 1.325 303 L HN 0.570 nan 8.230 nan 0.000 0.418 304 E N 2.475 122.757 120.200 0.136 0.000 2.366 304 E HA 0.051 4.400 4.350 -0.002 0.000 0.266 304 E C -0.022 176.665 176.600 0.146 0.000 1.015 304 E CA 0.042 56.511 56.400 0.115 0.000 0.906 304 E CB 0.850 30.604 29.700 0.090 0.000 0.979 304 E HN 0.590 nan 8.360 nan 0.000 0.443 305 L N 3.329 124.592 121.223 0.068 0.000 2.265 305 L HA 0.220 4.559 4.340 -0.002 0.000 0.195 305 L C 1.012 177.933 176.870 0.086 0.000 1.083 305 L CA 0.502 55.336 54.840 -0.011 0.000 0.798 305 L CB 0.220 42.064 42.059 -0.359 0.000 0.989 305 L HN 0.631 nan 8.230 nan 0.000 0.472 306 E N -1.320 118.947 120.200 0.111 0.000 2.393 306 E HA 0.511 4.860 4.350 -0.002 0.000 0.273 306 E C -1.212 175.495 176.600 0.177 0.000 0.918 306 E CA -0.663 55.873 56.400 0.225 0.000 0.773 306 E CB 2.461 32.422 29.700 0.435 0.000 1.275 306 E HN 0.056 nan 8.360 nan 0.000 0.451 307 G N 1.994 110.896 108.800 0.169 0.000 2.707 307 G HA2 0.551 4.510 3.960 -0.002 0.000 0.299 307 G HA3 0.551 4.510 3.960 -0.002 0.000 0.299 307 G C -1.351 173.621 174.900 0.119 0.000 1.442 307 G CA -0.530 44.656 45.100 0.144 0.000 1.009 307 G HN 0.316 nan 8.290 nan 0.000 0.515 308 I N 2.538 123.172 120.570 0.107 0.000 2.371 308 I HA 0.546 4.715 4.170 -0.002 0.000 0.282 308 I C 0.745 176.901 176.117 0.065 0.000 1.031 308 I CA -0.360 60.953 61.300 0.021 0.000 1.180 308 I CB 1.315 39.288 38.000 -0.045 0.000 1.336 308 I HN 0.584 nan 8.210 nan 0.000 0.467 309 A N 4.898 127.770 122.820 0.087 0.000 2.263 309 A HA 0.893 5.212 4.320 -0.002 0.000 0.318 309 A C -0.405 177.311 177.584 0.220 0.000 1.111 309 A CA -0.480 51.675 52.037 0.197 0.000 0.901 309 A CB 1.103 20.197 19.000 0.157 0.000 1.280 309 A HN 0.592 nan 8.150 nan 0.000 0.503 310 Q N -0.417 119.555 119.800 0.286 0.000 2.337 310 Q HA 0.504 4.843 4.340 -0.002 0.000 0.260 310 Q C -0.898 175.206 176.000 0.173 0.000 0.982 310 Q CA -0.105 55.876 55.803 0.297 0.000 0.734 310 Q CB 1.120 30.132 28.738 0.457 0.000 1.272 310 Q HN 0.584 nan 8.270 nan 0.000 0.461 311 R N 2.510 123.099 120.500 0.148 0.000 2.466 311 R HA 0.198 4.537 4.340 -0.002 0.000 0.279 311 R C 0.345 176.642 176.300 -0.006 0.000 0.976 311 R CA 0.580 56.779 56.100 0.165 0.000 1.081 311 R CB -0.051 30.352 30.300 0.171 0.000 1.215 311 R HN 1.063 nan 8.270 nan 0.000 0.546 312 T N -0.044 114.397 114.554 -0.188 0.000 13.670 312 T HA -0.304 4.045 4.350 -0.002 0.000 0.415 312 T C 0.463 174.811 174.700 -0.588 0.000 1.443 312 T CA 1.643 63.239 62.100 -0.840 0.000 2.307 312 T CB -0.930 67.460 68.868 -0.797 0.000 2.689 312 T HN 0.460 nan 8.240 nan 0.000 0.291 313 D N 0.555 120.642 120.400 -0.521 0.000 2.525 313 D HA 0.381 5.020 4.640 -0.002 0.000 0.229 313 D C 0.938 177.157 176.300 -0.136 0.000 1.202 313 D CA -0.290 53.614 54.000 -0.160 0.000 0.828 313 D CB -0.408 40.424 40.800 0.052 0.000 1.008 313 D HN 0.499 nan 8.370 nan 0.000 0.493 314 F N 1.833 121.603 119.950 -0.301 0.000 2.113 314 F HA -0.112 4.414 4.527 -0.002 0.000 0.297 314 F C 1.472 177.010 175.800 -0.437 0.000 1.103 314 F CA 1.458 59.249 58.000 -0.349 0.000 1.248 314 F CB 0.096 38.796 39.000 -0.500 0.000 0.999 314 F HN -0.145 nan 8.300 nan 0.000 0.475 315 D N 0.780 120.743 120.400 -0.728 0.000 2.077 315 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 315 D C 2.542 178.414 176.300 -0.713 0.000 0.986 315 D CA 1.585 54.967 54.000 -1.030 0.000 0.829 315 D CB -0.760 39.017 40.800 -1.704 0.000 0.983 315 D HN 0.311 nan 8.370 nan 0.000 0.453 316 L N 1.147 122.061 121.223 -0.515 0.000 2.079 316 L HA -0.124 4.214 4.340 -0.002 0.000 0.210 316 L C 2.654 179.361 176.870 -0.271 0.000 1.081 316 L CA 1.392 56.044 54.840 -0.314 0.000 0.752 316 L CB -0.872 40.979 42.059 -0.347 0.000 0.896 316 L HN 0.102 nan 8.230 nan 0.000 0.433 317 G N -0.693 107.920 108.800 -0.312 0.000 2.480 317 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.216 317 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.216 317 G C 1.653 176.342 174.900 -0.352 0.000 1.200 317 G CA 0.945 45.888 45.100 -0.261 0.000 0.782 317 G HN 0.373 nan 8.290 nan 0.000 0.554 318 S N -0.108 115.233 115.700 -0.598 0.000 2.440 318 S HA -0.095 4.374 4.470 -0.002 0.000 0.238 318 S C 1.859 176.071 174.600 -0.647 0.000 1.010 318 S CA 0.975 58.769 58.200 -0.675 0.000 0.972 318 S CB -0.289 62.296 63.200 -1.025 0.000 0.774 318 S HN 0.537 nan 8.310 nan 0.000 0.501 319 H N -0.331 118.554 119.070 -0.309 0.000 2.648 319 H HA 0.247 4.802 4.556 -0.002 0.000 0.265 319 H C 0.955 176.180 175.328 -0.172 0.000 0.961 319 H CA 0.276 56.201 56.048 -0.204 0.000 1.185 319 H CB 0.074 29.778 29.762 -0.097 0.000 1.449 319 H HN 0.223 nan 8.280 nan 0.000 0.523 320 T N 0.963 115.461 114.554 -0.093 0.000 2.882 320 T HA 0.169 4.518 4.350 -0.002 0.000 0.287 320 T C 0.294 174.933 174.700 -0.101 0.000 1.014 320 T CA -0.496 61.563 62.100 -0.068 0.000 1.049 320 T CB 1.371 70.205 68.868 -0.057 0.000 1.001 320 T HN 0.093 nan 8.240 nan 0.000 0.525 321 K N 1.496 121.852 120.400 -0.072 0.000 2.087 321 K HA 0.171 4.489 4.320 -0.002 0.000 0.255 321 K C -0.401 176.143 176.600 -0.093 0.000 0.988 321 K CA -0.313 55.924 56.287 -0.084 0.000 0.915 321 K CB 0.450 32.910 32.500 -0.066 0.000 1.043 321 K HN 0.797 nan 8.250 nan 0.000 0.457 322 D N 2.171 122.513 120.400 -0.097 0.000 2.800 322 D HA -0.181 4.458 4.640 -0.002 0.000 0.232 322 D C 0.821 177.075 176.300 -0.077 0.000 1.137 322 D CA 0.775 54.717 54.000 -0.097 0.000 0.718 322 D CB -0.848 39.870 40.800 -0.137 0.000 1.084 322 D HN 0.645 nan 8.370 nan 0.000 0.432 323 Q N 0.134 119.888 119.800 -0.076 0.000 2.062 323 Q HA -0.237 4.102 4.340 -0.002 0.000 0.209 323 Q C 2.032 178.014 176.000 -0.030 0.000 0.996 323 Q CA 2.012 57.779 55.803 -0.061 0.000 0.859 323 Q CB -0.105 28.584 28.738 -0.082 0.000 0.920 323 Q HN 0.551 nan 8.270 nan 0.000 0.415 324 E N 0.058 120.241 120.200 -0.028 0.000 2.511 324 E HA -0.020 4.329 4.350 -0.002 0.000 0.196 324 E C 1.289 177.888 176.600 -0.001 0.000 1.066 324 E CA 0.950 57.345 56.400 -0.008 0.000 0.871 324 E CB 0.058 29.752 29.700 -0.010 0.000 0.863 324 E HN 0.317 nan 8.360 nan 0.000 0.520 325 A N 0.960 123.772 122.820 -0.014 0.000 2.030 325 A HA 0.229 4.548 4.320 -0.002 0.000 0.215 325 A C 1.245 178.848 177.584 0.031 0.000 1.164 325 A CA 0.018 52.050 52.037 -0.009 0.000 0.697 325 A CB -0.074 18.894 19.000 -0.054 0.000 0.827 325 A HN 0.197 nan 8.150 nan 0.000 0.457 326 L N 0.436 121.683 121.223 0.040 0.000 2.264 326 L HA 0.484 4.823 4.340 -0.002 0.000 0.289 326 L C 0.824 177.757 176.870 0.104 0.000 1.044 326 L CA -0.570 54.332 54.840 0.104 0.000 0.807 326 L CB 1.404 43.522 42.059 0.099 0.000 1.192 326 L HN 0.201 nan 8.230 nan 0.000 0.425 327 G N 5.432 114.312 108.800 0.132 0.000 2.734 327 G HA2 0.178 4.137 3.960 -0.002 0.000 0.287 327 G HA3 0.178 4.137 3.960 -0.002 0.000 0.287 327 G C 0.330 175.309 174.900 0.131 0.000 0.728 327 G CA -0.449 44.720 45.100 0.115 0.000 1.999 327 G HN 0.358 nan 8.290 nan 0.000 0.535 328 I N 2.747 123.378 120.570 0.101 0.000 2.533 328 I HA 0.043 4.212 4.170 -0.002 0.000 0.284 328 I C 1.813 177.995 176.117 0.109 0.000 1.109 328 I CA 0.088 61.447 61.300 0.099 0.000 1.412 328 I CB 0.646 38.675 38.000 0.047 0.000 1.396 328 I HN 0.466 nan 8.210 nan 0.000 0.543 329 T N 2.839 117.476 114.554 0.138 0.000 2.976 329 T HA 0.175 4.523 4.350 -0.002 0.000 0.257 329 T C 0.908 175.673 174.700 0.108 0.000 1.051 329 T CA 0.338 62.519 62.100 0.134 0.000 1.141 329 T CB 0.163 69.151 68.868 0.200 0.000 0.881 329 T HN 0.622 nan 8.240 nan 0.000 0.461 330 A N 2.260 125.143 122.820 0.104 0.000 2.304 330 A HA 0.633 4.952 4.320 -0.002 0.000 0.271 330 A C 0.353 178.056 177.584 0.197 0.000 1.091 330 A CA -0.983 51.150 52.037 0.160 0.000 0.812 330 A CB 0.222 19.345 19.000 0.204 0.000 1.056 330 A HN 0.743 nan 8.150 nan 0.000 0.489 331 R N 0.302 120.943 120.500 0.235 0.000 2.370 331 R HA 0.431 4.770 4.340 -0.002 0.000 0.309 331 R C -0.394 176.070 176.300 0.273 0.000 1.059 331 R CA 0.101 56.307 56.100 0.177 0.000 0.981 331 R CB -0.129 30.211 30.300 0.066 0.000 0.972 331 R HN 0.724 nan 8.270 nan 0.000 0.437 332 V N 1.092 121.100 119.914 0.157 0.000 3.046 332 V HA 0.574 4.692 4.120 -0.002 0.000 0.316 332 V C 0.002 176.121 176.094 0.042 0.000 1.104 332 V CA -1.491 60.872 62.300 0.105 0.000 1.006 332 V CB 1.583 33.373 31.823 -0.055 0.000 1.058 332 V HN 0.679 nan 8.190 nan 0.000 0.440 333 L N 1.151 122.379 121.223 0.008 0.000 2.418 333 L HA 0.562 4.901 4.340 -0.002 0.000 0.265 333 L C 0.566 177.423 176.870 -0.022 0.000 1.143 333 L CA -0.627 54.231 54.840 0.031 0.000 0.809 333 L CB 0.746 42.860 42.059 0.093 0.000 1.124 333 L HN 0.700 nan 8.230 nan 0.000 0.456 334 R N 2.300 122.816 120.500 0.026 0.000 2.449 334 R HA 0.013 4.352 4.340 -0.002 0.000 0.296 334 R C -0.290 175.979 176.300 -0.051 0.000 1.047 334 R CA 0.279 56.371 56.100 -0.013 0.000 1.018 334 R CB -0.075 30.242 30.300 0.028 0.000 0.962 334 R HN 0.461 nan 8.270 nan 0.000 0.428 335 N N 3.299 121.856 118.700 -0.237 0.000 2.546 335 N HA 0.059 4.798 4.740 -0.002 0.000 0.238 335 N C -0.746 174.627 175.510 -0.229 0.000 0.984 335 N CA -0.116 52.622 53.050 -0.519 0.000 0.935 335 N CB 1.036 39.083 38.487 -0.733 0.000 1.122 335 N HN 0.599 nan 8.380 nan 0.000 0.510 336 E N 1.204 121.353 120.200 -0.086 0.000 2.437 336 E HA 0.068 4.417 4.350 -0.002 0.000 0.189 336 E C 0.035 176.375 176.600 -0.433 0.000 1.054 336 E CA 0.267 56.520 56.400 -0.245 0.000 0.874 336 E CB 0.379 29.909 29.700 -0.284 0.000 1.011 336 E HN 0.643 nan 8.360 nan 0.000 0.474 337 H N -1.768 117.371 119.070 0.115 0.000 2.657 337 H HA 0.181 4.736 4.556 -0.002 0.000 0.262 337 H C 0.678 176.047 175.328 0.068 0.000 0.965 337 H CA -0.009 56.118 56.048 0.133 0.000 1.184 337 H CB 0.491 30.407 29.762 0.257 0.000 1.443 337 H HN -0.087 nan 8.280 nan 0.000 0.462 338 S N 1.359 117.132 115.700 0.122 0.000 2.563 338 S HA -0.067 4.402 4.470 -0.002 0.000 0.294 338 S C 1.480 176.102 174.600 0.037 0.000 1.279 338 S CA 0.539 58.779 58.200 0.067 0.000 1.069 338 S CB 0.311 63.516 63.200 0.007 0.000 0.828 338 S HN 0.586 nan 8.310 nan 0.000 0.497 339 T N 2.319 116.900 114.554 0.046 0.000 3.081 339 T HA 0.255 4.604 4.350 -0.002 0.000 0.250 339 T C 0.434 175.141 174.700 0.012 0.000 1.100 339 T CA 0.135 62.251 62.100 0.028 0.000 1.038 339 T CB -0.038 68.854 68.868 0.039 0.000 0.962 339 T HN 0.686 nan 8.240 nan 0.000 0.516 340 Q N 0.507 120.316 119.800 0.016 0.000 2.433 340 Q HA 0.504 4.843 4.340 -0.002 0.000 0.279 340 Q C -0.944 175.061 176.000 0.008 0.000 1.105 340 Q CA -1.085 54.726 55.803 0.014 0.000 0.815 340 Q CB 2.498 31.256 28.738 0.034 0.000 1.403 340 Q HN 0.177 nan 8.270 nan 0.000 0.435 341 R N 2.052 122.555 120.500 0.005 0.000 2.198 341 R HA 0.290 4.629 4.340 -0.002 0.000 0.339 341 R C -0.965 175.390 176.300 0.091 0.000 1.020 341 R CA -0.259 55.842 56.100 0.001 0.000 0.864 341 R CB 0.185 30.439 30.300 -0.077 0.000 1.105 341 R HN 0.600 nan 8.270 nan 0.000 0.463 342 L N 5.146 126.428 121.223 0.098 0.000 2.423 342 L HA 0.392 4.731 4.340 -0.002 0.000 0.249 342 L C -0.047 176.902 176.870 0.131 0.000 1.276 342 L CA -0.288 54.666 54.840 0.191 0.000 1.199 342 L CB 0.275 42.398 42.059 0.106 0.000 1.407 342 L HN 0.700 nan 8.230 nan 0.000 0.410 343 A N 1.015 123.999 122.820 0.274 0.000 2.564 343 A HA 0.717 5.035 4.320 -0.002 0.000 0.288 343 A C -2.063 175.729 177.584 0.348 0.000 1.164 343 A CA -0.473 51.707 52.037 0.238 0.000 0.712 343 A CB 1.676 20.846 19.000 0.284 0.000 1.303 343 A HN 0.261 nan 8.150 nan 0.000 0.418 344 Y N 0.400 120.617 120.300 -0.138 0.000 2.468 344 Y HA 0.716 5.264 4.550 -0.002 0.000 0.342 344 Y C 0.026 175.504 175.900 -0.702 0.000 1.021 344 Y CA -0.741 57.136 58.100 -0.370 0.000 1.079 344 Y CB 1.587 39.736 38.460 -0.520 0.000 1.226 344 Y HN 0.913 nan 8.280 nan 0.000 0.460 345 R N 1.882 121.581 120.500 -1.335 0.000 2.808 345 R HA 0.629 4.967 4.340 -0.002 0.000 0.272 345 R C -1.641 174.038 176.300 -1.035 0.000 0.995 345 R CA -0.749 54.564 56.100 -1.312 0.000 0.917 345 R CB 1.435 30.338 30.300 -2.328 0.000 1.217 345 R HN 0.520 nan 8.270 nan 0.000 0.471 346 D N 0.330 120.388 120.400 -0.570 0.000 2.945 346 D HA -0.059 4.580 4.640 -0.002 0.000 0.237 346 D C -2.257 174.013 176.300 -0.049 0.000 1.025 346 D CA 0.101 53.922 54.000 -0.298 0.000 0.848 346 D CB -0.111 40.490 40.800 -0.330 0.000 1.010 346 D HN 0.619 nan 8.370 nan 0.000 0.428 347 P HA 0.201 nan 4.420 nan 0.000 0.218 347 P C 0.495 177.828 177.300 0.056 0.000 1.793 347 P CA 0.509 63.695 63.100 0.143 0.000 0.941 347 P CB 0.430 32.210 31.700 0.134 0.000 1.919 348 E N -1.113 119.104 120.200 0.029 0.000 4.756 348 E HA -0.211 4.138 4.350 -0.002 0.000 0.242 348 E C 0.568 177.162 176.600 -0.011 0.000 0.834 348 E CA 1.723 58.129 56.400 0.009 0.000 2.024 348 E CB -1.424 28.287 29.700 0.017 0.000 1.768 348 E HN 0.492 nan 8.360 nan 0.000 0.481 349 T N -3.703 110.844 114.554 -0.010 0.000 3.564 349 T HA 0.584 4.933 4.350 -0.002 0.000 0.266 349 T C 1.198 175.868 174.700 -0.050 0.000 1.106 349 T CA 0.354 62.445 62.100 -0.015 0.000 1.134 349 T CB 0.812 69.682 68.868 0.004 0.000 2.476 349 T HN 0.351 nan 8.240 nan 0.000 0.471 350 G N -0.209 108.567 108.800 -0.041 0.000 4.165 350 G HA2 0.330 4.289 3.960 -0.002 0.000 0.287 350 G HA3 0.330 4.289 3.960 -0.002 0.000 0.287 350 G C -0.050 174.798 174.900 -0.086 0.000 1.019 350 G CA -0.426 44.613 45.100 -0.102 0.000 0.806 350 G HN 0.651 nan 8.290 nan 0.000 0.447 351 K N 1.089 121.493 120.400 0.006 0.000 2.412 351 K HA 0.166 4.485 4.320 -0.002 0.000 0.281 351 K C -0.327 176.354 176.600 0.135 0.000 1.027 351 K CA -0.572 55.796 56.287 0.136 0.000 0.989 351 K CB 0.190 32.792 32.500 0.169 0.000 0.935 351 K HN 0.092 nan 8.250 nan 0.000 0.475 352 W N 6.535 127.915 121.300 0.133 0.000 2.376 352 W HA 0.367 5.026 4.660 -0.002 0.000 0.322 352 W C -0.465 176.196 176.519 0.238 0.000 1.160 352 W CA -0.353 57.041 57.345 0.081 0.000 1.218 352 W CB 0.819 30.293 29.460 0.022 0.000 1.205 352 W HN 0.549 nan 8.180 nan 0.000 0.559 353 F N 0.476 120.598 119.950 0.287 0.000 2.678 353 F HA 0.551 5.078 4.527 -0.002 0.000 0.308 353 F C -1.731 174.203 175.800 0.223 0.000 1.118 353 F CA -1.432 56.702 58.000 0.223 0.000 0.959 353 F CB 0.063 39.162 39.000 0.164 0.000 1.305 353 F HN -0.144 nan 8.300 nan 0.000 0.443 354 V N 3.377 123.513 119.914 0.370 0.000 2.406 354 V HA 0.397 4.516 4.120 -0.002 0.000 0.272 354 V C -2.049 174.268 176.094 0.371 0.000 1.043 354 V CA -1.711 60.709 62.300 0.199 0.000 0.915 354 V CB 0.996 32.885 31.823 0.110 0.000 0.988 354 V HN 0.621 nan 8.190 nan 0.000 0.466 355 P HA 0.134 nan 4.420 nan 0.000 0.270 355 P C -0.946 176.597 177.300 0.403 0.000 1.223 355 P CA -0.105 63.208 63.100 0.355 0.000 0.785 355 P CB 0.348 32.129 31.700 0.136 0.000 0.923 356 Y N -0.012 120.388 120.300 0.166 0.000 2.335 356 Y HA 0.429 4.977 4.550 -0.003 0.000 0.323 356 Y C 0.528 176.481 175.900 0.089 0.000 1.224 356 Y CA -1.018 57.159 58.100 0.128 0.000 1.241 356 Y CB 0.965 39.517 38.460 0.154 0.000 1.235 356 Y HN 0.053 nan 8.280 nan 0.000 0.492 357 V N 4.239 124.240 119.914 0.145 0.000 2.588 357 V HA 0.607 4.726 4.120 -0.002 0.000 0.304 357 V C -1.162 174.958 176.094 0.044 0.000 1.042 357 V CA -0.781 61.524 62.300 0.009 0.000 0.877 357 V CB 1.402 33.197 31.823 -0.046 0.000 0.996 357 V HN 0.504 nan 8.190 nan 0.000 0.425 358 I N 4.830 125.397 120.570 -0.005 0.000 2.392 358 I HA 0.589 4.758 4.170 -0.002 0.000 0.295 358 I C 0.127 176.144 176.117 -0.166 0.000 0.985 358 I CA -0.039 61.258 61.300 -0.005 0.000 1.221 358 I CB 1.522 39.556 38.000 0.057 0.000 1.366 358 I HN 0.914 nan 8.210 nan 0.000 0.467 359 E N 8.102 128.227 120.200 -0.125 0.000 2.402 359 E HA 0.417 4.766 4.350 -0.002 0.000 0.244 359 E C -2.735 173.792 176.600 -0.123 0.000 0.945 359 E CA -1.688 54.629 56.400 -0.138 0.000 0.774 359 E CB 2.123 31.827 29.700 0.007 0.000 1.296 359 E HN 0.207 nan 8.360 nan 0.000 0.414 360 P HA 0.131 nan 4.420 nan 0.000 0.287 360 P C -1.180 176.123 177.300 0.004 0.000 1.281 360 P CA -0.254 62.788 63.100 -0.097 0.000 0.781 360 P CB 1.334 32.913 31.700 -0.202 0.000 0.903 361 S N 2.617 118.364 115.700 0.078 0.000 2.707 361 S HA 0.780 5.249 4.470 -0.002 0.000 0.303 361 S C -0.926 173.758 174.600 0.141 0.000 1.132 361 S CA -0.492 57.763 58.200 0.090 0.000 1.046 361 S CB 0.316 63.567 63.200 0.086 0.000 1.004 361 S HN 0.404 nan 8.310 nan 0.000 0.483 362 A N 3.214 126.109 122.820 0.125 0.000 2.354 362 A HA 0.912 5.230 4.320 -0.002 0.000 0.321 362 A C 0.256 177.910 177.584 0.118 0.000 1.125 362 A CA -0.615 51.544 52.037 0.203 0.000 0.799 362 A CB 1.310 20.522 19.000 0.352 0.000 1.293 362 A HN 1.141 nan 8.150 nan 0.000 0.452 363 G N 0.044 108.943 108.800 0.165 0.000 2.415 363 G HA2 0.466 4.425 3.960 -0.002 0.000 0.317 363 G HA3 0.466 4.425 3.960 -0.002 0.000 0.317 363 G C 0.611 175.585 174.900 0.124 0.000 1.152 363 G CA -0.174 45.003 45.100 0.127 0.000 0.956 363 G HN 0.677 nan 8.290 nan 0.000 0.458 364 V N 3.136 123.085 119.914 0.059 0.000 2.250 364 V HA -0.266 3.853 4.120 -0.002 0.000 0.250 364 V C 2.521 178.656 176.094 0.069 0.000 1.060 364 V CA 2.651 64.973 62.300 0.037 0.000 1.030 364 V CB -0.572 31.213 31.823 -0.063 0.000 0.643 364 V HN 0.700 nan 8.190 nan 0.000 0.445 365 D N -0.344 120.086 120.400 0.050 0.000 2.117 365 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 365 D C 2.343 178.619 176.300 -0.040 0.000 0.987 365 D CA 0.983 55.002 54.000 0.031 0.000 0.829 365 D CB -0.310 40.486 40.800 -0.007 0.000 0.961 365 D HN 0.293 nan 8.370 nan 0.000 0.460 366 R N 0.638 121.117 120.500 -0.035 0.000 2.083 366 R HA -0.076 4.263 4.340 -0.002 0.000 0.237 366 R C 2.494 178.878 176.300 0.140 0.000 1.137 366 R CA 1.489 57.600 56.100 0.019 0.000 0.951 366 R CB -1.277 29.093 30.300 0.116 0.000 0.851 366 R HN 0.342 nan 8.270 nan 0.000 0.434 367 G N 0.905 109.811 108.800 0.177 0.000 2.446 367 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.217 367 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.217 367 G C 1.626 176.644 174.900 0.197 0.000 1.168 367 G CA 1.071 46.334 45.100 0.273 0.000 0.771 367 G HN 0.172 nan 8.290 nan 0.000 0.551 368 V N 0.792 120.803 119.914 0.162 0.000 2.287 368 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 368 V C 2.818 178.970 176.094 0.096 0.000 1.053 368 V CA 1.602 63.982 62.300 0.132 0.000 1.027 368 V CB -0.487 31.427 31.823 0.152 0.000 0.646 368 V HN 0.344 nan 8.190 nan 0.000 0.447 369 L N -0.397 120.877 121.223 0.086 0.000 2.083 369 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 369 L C 2.659 179.713 176.870 0.307 0.000 1.083 369 L CA 1.546 56.471 54.840 0.141 0.000 0.752 369 L CB -0.584 41.483 42.059 0.012 0.000 0.899 369 L HN 0.400 nan 8.230 nan 0.000 0.433 370 A N 0.034 122.986 122.820 0.220 0.000 1.883 370 A HA -0.226 4.092 4.320 -0.002 0.000 0.217 370 A C 2.149 179.547 177.584 -0.310 0.000 1.186 370 A CA 1.555 53.357 52.037 -0.391 0.000 0.624 370 A CB -0.757 17.725 19.000 -0.863 0.000 0.822 370 A HN 0.403 nan 8.150 nan 0.000 0.444 371 L N -0.755 120.407 121.223 -0.101 0.000 2.042 371 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 371 L C 2.607 179.488 176.870 0.018 0.000 1.076 371 L CA 1.116 55.943 54.840 -0.022 0.000 0.749 371 L CB -0.474 41.614 42.059 0.049 0.000 0.893 371 L HN 0.386 nan 8.230 nan 0.000 0.432 372 L N -0.859 120.383 121.223 0.033 0.000 2.027 372 L HA -0.176 4.162 4.340 -0.002 0.000 0.206 372 L C 2.897 179.848 176.870 0.135 0.000 1.074 372 L CA 1.111 55.969 54.840 0.030 0.000 0.745 372 L CB -0.740 41.293 42.059 -0.043 0.000 0.898 372 L HN 0.235 nan 8.230 nan 0.000 0.433 373 A N 0.229 123.154 122.820 0.175 0.000 1.873 373 A HA -0.322 3.996 4.320 -0.002 0.000 0.218 373 A C 2.172 179.882 177.584 0.210 0.000 1.193 373 A CA 2.302 54.478 52.037 0.232 0.000 0.629 373 A CB -0.690 18.558 19.000 0.414 0.000 0.826 373 A HN 0.437 nan 8.150 nan 0.000 0.447 374 E N -0.053 120.252 120.200 0.175 0.000 2.058 374 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 374 E C 2.003 178.687 176.600 0.140 0.000 0.997 374 E CA 1.807 58.310 56.400 0.173 0.000 0.801 374 E CB -0.459 29.322 29.700 0.135 0.000 0.746 374 E HN 0.494 nan 8.360 nan 0.000 0.450 375 A N 0.132 123.022 122.820 0.118 0.000 1.930 375 A HA -0.051 4.267 4.320 -0.002 0.000 0.217 375 A C 0.903 178.564 177.584 0.129 0.000 1.175 375 A CA 0.404 52.495 52.037 0.090 0.000 0.627 375 A CB -0.737 18.293 19.000 0.050 0.000 0.815 375 A HN 0.394 nan 8.150 nan 0.000 0.443 376 F N 2.614 122.569 119.950 0.008 0.000 2.612 376 F HA 0.319 4.845 4.527 -0.002 0.000 0.389 376 F C 0.605 176.413 175.800 0.013 0.000 1.055 376 F CA 1.062 59.065 58.000 0.006 0.000 1.232 376 F CB 0.196 39.202 39.000 0.010 0.000 1.044 376 F HN 0.223 nan 8.300 nan 0.000 0.560 377 T N 4.921 119.533 114.554 0.097 0.000 2.982 377 T HA 0.576 4.925 4.350 -0.002 0.000 0.321 377 T C -0.976 173.738 174.700 0.022 0.000 1.229 377 T CA -1.323 60.873 62.100 0.161 0.000 1.044 377 T CB 1.442 70.353 68.868 0.071 0.000 1.184 377 T HN 0.655 nan 8.240 nan 0.000 0.477 378 R N 1.881 122.451 120.500 0.117 0.000 2.338 378 R HA 0.612 4.951 4.340 -0.002 0.000 0.317 378 R C -0.515 175.805 176.300 0.034 0.000 0.968 378 R CA -0.773 55.364 56.100 0.061 0.000 0.849 378 R CB 1.728 32.104 30.300 0.127 0.000 1.128 378 R HN 0.659 nan 8.270 nan 0.000 0.448 379 E N 1.927 122.130 120.200 0.005 0.000 2.199 379 E HA 0.106 4.455 4.350 -0.002 0.000 0.269 379 E C -1.016 175.587 176.600 0.005 0.000 0.899 379 E CA -0.646 55.756 56.400 0.004 0.000 0.772 379 E CB 2.464 32.157 29.700 -0.011 0.000 1.155 379 E HN 0.443 nan 8.360 nan 0.000 0.408 380 E N 3.517 123.722 120.200 0.008 0.000 2.259 380 E HA 0.226 4.574 4.350 -0.002 0.000 0.281 380 E C -0.874 175.728 176.600 0.003 0.000 1.027 380 E CA -0.353 56.052 56.400 0.008 0.000 0.838 380 E CB 0.697 30.403 29.700 0.010 0.000 1.066 380 E HN 0.351 nan 8.360 nan 0.000 0.401 381 L N 6.371 127.596 121.223 0.004 0.000 2.343 381 L HA 0.318 4.656 4.340 -0.002 0.000 0.275 381 L C -1.257 175.615 176.870 0.004 0.000 1.056 381 L CA -1.927 52.914 54.840 0.002 0.000 0.804 381 L CB 1.212 43.272 42.059 0.002 0.000 1.203 381 L HN 0.589 nan 8.230 nan 0.000 0.440 382 P HA -0.203 nan 4.420 nan 0.000 0.217 382 P C 0.659 177.962 177.300 0.006 0.000 1.148 382 P CA 1.514 64.616 63.100 0.004 0.000 0.834 382 P CB -0.092 31.610 31.700 0.003 0.000 0.783 383 N N -0.887 117.817 118.700 0.007 0.000 2.457 383 N HA -0.031 4.708 4.740 -0.002 0.000 0.180 383 N C 1.551 177.066 175.510 0.009 0.000 1.050 383 N CA 1.613 54.668 53.050 0.008 0.000 0.906 383 N CB -0.477 38.016 38.487 0.010 0.000 0.968 383 N HN 0.312 nan 8.380 nan 0.000 0.445 384 G N -0.346 108.459 108.800 0.008 0.000 2.796 384 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.198 384 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.198 384 G C -0.162 174.744 174.900 0.010 0.000 1.062 384 G CA -0.160 44.946 45.100 0.009 0.000 0.752 384 G HN 0.398 nan 8.290 nan 0.000 0.487 385 E N 1.443 121.649 120.200 0.011 0.000 2.376 385 E HA 0.560 4.909 4.350 -0.002 0.000 0.254 385 E C 0.630 177.236 176.600 0.011 0.000 1.213 385 E CA 0.133 56.540 56.400 0.012 0.000 0.945 385 E CB 0.557 30.265 29.700 0.013 0.000 1.057 385 E HN 0.779 nan 8.360 nan 0.000 0.479 386 E N -0.242 119.966 120.200 0.012 0.000 2.281 386 E HA 0.664 5.013 4.350 -0.002 0.000 0.257 386 E C -0.638 175.964 176.600 0.004 0.000 0.971 386 E CA -1.181 55.225 56.400 0.010 0.000 0.839 386 E CB 1.443 31.154 29.700 0.018 0.000 1.238 386 E HN 0.428 nan 8.360 nan 0.000 0.412 387 R N -0.035 120.461 120.500 -0.007 0.000 2.668 387 R HA 0.557 4.896 4.340 -0.002 0.000 0.272 387 R C -1.314 174.952 176.300 -0.056 0.000 1.019 387 R CA -0.829 55.257 56.100 -0.024 0.000 0.894 387 R CB 1.054 31.339 30.300 -0.024 0.000 1.228 387 R HN 0.559 nan 8.270 nan 0.000 0.460 388 I N 2.567 123.079 120.570 -0.097 0.000 2.359 388 I HA 0.408 4.577 4.170 -0.002 0.000 0.294 388 I C -0.628 175.364 176.117 -0.207 0.000 0.987 388 I CA -1.305 59.864 61.300 -0.219 0.000 1.225 388 I CB 2.038 39.860 38.000 -0.297 0.000 1.366 388 I HN 0.346 nan 8.210 nan 0.000 0.466 389 V N 6.971 126.741 119.914 -0.239 0.000 2.482 389 V HA 0.325 4.444 4.120 -0.002 0.000 0.295 389 V C -0.090 175.898 176.094 -0.178 0.000 1.026 389 V CA -0.602 61.602 62.300 -0.160 0.000 0.856 389 V CB 1.957 33.720 31.823 -0.100 0.000 1.001 389 V HN 0.527 nan 8.190 nan 0.000 0.424 390 L N 5.035 126.179 121.223 -0.132 0.000 2.342 390 L HA 0.353 4.692 4.340 -0.002 0.000 0.285 390 L C 0.756 177.602 176.870 -0.041 0.000 1.095 390 L CA -0.129 54.659 54.840 -0.086 0.000 0.843 390 L CB 0.794 42.830 42.059 -0.039 0.000 1.201 390 L HN 0.673 nan 8.230 nan 0.000 0.445 391 K N 5.814 126.198 120.400 -0.027 0.000 2.502 391 K HA 0.283 4.602 4.320 -0.002 0.000 0.244 391 K C -0.276 176.319 176.600 -0.008 0.000 1.249 391 K CA -0.190 56.083 56.287 -0.023 0.000 1.193 391 K CB 0.045 32.537 32.500 -0.014 0.000 1.674 391 K HN 0.528 nan 8.250 nan 0.000 0.302 392 L N 1.303 122.523 121.223 -0.005 0.000 2.418 392 L HA 0.170 4.509 4.340 -0.002 0.000 0.265 392 L C 0.813 177.672 176.870 -0.018 0.000 1.143 392 L CA -0.367 54.477 54.840 0.007 0.000 0.809 392 L CB 0.543 42.621 42.059 0.033 0.000 1.124 392 L HN 0.258 nan 8.230 nan 0.000 0.456 393 K N 3.278 123.666 120.400 -0.019 0.000 2.447 393 K HA 0.040 4.358 4.320 -0.002 0.000 0.281 393 K C -1.723 174.827 176.600 -0.083 0.000 1.031 393 K CA -1.185 55.067 56.287 -0.059 0.000 1.019 393 K CB 1.072 33.536 32.500 -0.059 0.000 0.918 393 K HN 0.216 nan 8.250 nan 0.000 0.476 394 P HA -0.237 nan 4.420 nan 0.000 0.216 394 P C 0.533 177.751 177.300 -0.136 0.000 1.167 394 P CA 1.601 64.639 63.100 -0.102 0.000 0.914 394 P CB 0.166 31.813 31.700 -0.088 0.000 0.793 395 Q N -1.231 118.375 119.800 -0.323 0.000 2.308 395 Q HA -0.094 4.244 4.340 -0.002 0.000 0.209 395 Q C 1.906 177.860 176.000 -0.077 0.000 0.985 395 Q CA 1.079 56.619 55.803 -0.440 0.000 0.881 395 Q CB -0.711 27.167 28.738 -1.432 0.000 0.917 395 Q HN 0.324 nan 8.270 nan 0.000 0.443 396 L N -0.824 120.391 121.223 -0.014 0.000 2.590 396 L HA 0.319 4.658 4.340 -0.002 0.000 0.227 396 L C 0.554 177.484 176.870 0.100 0.000 1.099 396 L CA -0.493 54.410 54.840 0.106 0.000 0.872 396 L CB -0.149 41.980 42.059 0.116 0.000 1.088 396 L HN 0.020 nan 8.230 nan 0.000 0.479 397 A N 1.739 124.598 122.820 0.065 0.000 2.565 397 A HA 0.096 4.414 4.320 -0.002 0.000 0.237 397 A C -1.111 176.538 177.584 0.109 0.000 1.053 397 A CA -0.778 51.312 52.037 0.089 0.000 0.755 397 A CB -0.233 18.803 19.000 0.059 0.000 0.980 397 A HN 0.037 nan 8.150 nan 0.000 0.506 398 P HA -0.088 nan 4.420 nan 0.000 0.218 398 P C 0.129 177.480 177.300 0.086 0.000 1.148 398 P CA 1.365 64.528 63.100 0.105 0.000 0.822 398 P CB 0.037 31.788 31.700 0.084 0.000 0.784 399 I N -1.558 119.070 120.570 0.096 0.000 2.533 399 I HA 0.243 4.412 4.170 -0.002 0.000 0.290 399 I C 0.985 177.155 176.117 0.088 0.000 1.056 399 I CA -0.862 60.495 61.300 0.094 0.000 1.057 399 I CB 2.489 40.562 38.000 0.123 0.000 1.240 399 I HN -0.396 nan 8.210 nan 0.000 0.423 400 K N 3.163 123.614 120.400 0.086 0.000 2.078 400 K HA 0.230 4.549 4.320 -0.002 0.000 0.203 400 K C -0.060 176.620 176.600 0.132 0.000 1.043 400 K CA 1.057 57.407 56.287 0.105 0.000 0.960 400 K CB 0.262 32.824 32.500 0.104 0.000 0.761 400 K HN 0.385 nan 8.250 nan 0.000 0.448 401 V N 0.151 120.122 119.914 0.094 0.000 2.789 401 V HA 0.702 4.821 4.120 -0.002 0.000 0.311 401 V C -1.177 174.917 176.094 -0.001 0.000 1.073 401 V CA -1.410 60.938 62.300 0.081 0.000 0.921 401 V CB 1.780 33.649 31.823 0.076 0.000 1.009 401 V HN 0.152 nan 8.190 nan 0.000 0.426 402 A N 3.317 126.091 122.820 -0.078 0.000 2.318 402 A HA 0.837 5.155 4.320 -0.002 0.000 0.317 402 A C -0.877 176.665 177.584 -0.070 0.000 1.159 402 A CA -0.547 51.394 52.037 -0.160 0.000 0.799 402 A CB 1.489 20.159 19.000 -0.551 0.000 1.194 402 A HN 0.705 nan 8.150 nan 0.000 0.479 403 V N 4.360 124.263 119.914 -0.019 0.000 2.350 403 V HA 0.387 4.506 4.120 -0.002 0.000 0.276 403 V C -0.335 175.745 176.094 -0.024 0.000 1.028 403 V CA -0.023 62.292 62.300 0.024 0.000 0.860 403 V CB 0.621 32.505 31.823 0.101 0.000 0.990 403 V HN 0.694 nan 8.190 nan 0.000 0.453 404 I N 7.436 127.981 120.570 -0.042 0.000 2.418 404 I HA 0.441 4.610 4.170 -0.002 0.000 0.287 404 I C -2.505 173.566 176.117 -0.077 0.000 1.008 404 I CA -2.133 59.103 61.300 -0.107 0.000 1.104 404 I CB 2.704 40.623 38.000 -0.135 0.000 1.264 404 I HN 0.386 nan 8.210 nan 0.000 0.438 405 P HA 0.087 nan 4.420 nan 0.000 0.286 405 P C 0.432 177.672 177.300 -0.100 0.000 1.269 405 P CA -0.482 62.587 63.100 -0.053 0.000 0.787 405 P CB 2.122 33.831 31.700 0.016 0.000 0.920 406 L N 4.864 126.018 121.223 -0.115 0.000 2.042 406 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 406 L C 0.740 177.554 176.870 -0.094 0.000 1.076 406 L CA 1.920 56.694 54.840 -0.110 0.000 0.749 406 L CB -0.520 41.478 42.059 -0.103 0.000 0.893 406 L HN 0.281 nan 8.230 nan 0.000 0.432 407 V N -3.770 116.077 119.914 -0.112 0.000 2.540 407 V HA 0.440 4.559 4.120 -0.002 0.000 0.302 407 V C 0.884 176.946 176.094 -0.053 0.000 1.035 407 V CA -0.992 61.266 62.300 -0.069 0.000 0.873 407 V CB 1.501 33.291 31.823 -0.055 0.000 0.992 407 V HN -0.059 nan 8.190 nan 0.000 0.428 408 K N 3.057 123.440 120.400 -0.027 0.000 2.217 408 K HA -0.050 4.269 4.320 -0.002 0.000 0.202 408 K C 1.899 178.506 176.600 0.011 0.000 1.051 408 K CA 1.718 58.000 56.287 -0.008 0.000 0.952 408 K CB -0.210 32.284 32.500 -0.011 0.000 0.736 408 K HN 0.948 nan 8.250 nan 0.000 0.453 409 N N -0.051 118.656 118.700 0.012 0.000 2.376 409 N HA -0.089 4.650 4.740 -0.002 0.000 0.177 409 N C 0.038 175.562 175.510 0.023 0.000 1.024 409 N CA 0.526 53.589 53.050 0.022 0.000 0.893 409 N CB -0.049 38.455 38.487 0.027 0.000 0.980 409 N HN -0.178 nan 8.380 nan 0.000 0.439 410 R N 2.261 122.768 120.500 0.011 0.000 2.404 410 R HA 0.127 4.466 4.340 -0.002 0.000 0.315 410 R C -1.345 174.959 176.300 0.006 0.000 1.032 410 R CA -1.449 54.655 56.100 0.007 0.000 0.992 410 R CB 0.342 30.621 30.300 -0.036 0.000 0.959 410 R HN 0.287 nan 8.270 nan 0.000 0.428 411 P HA -0.079 nan 4.420 nan 0.000 0.218 411 P C 0.105 177.419 177.300 0.023 0.000 1.152 411 P CA 0.993 64.106 63.100 0.021 0.000 0.826 411 P CB 0.467 32.179 31.700 0.021 0.000 0.790 412 E N -0.295 119.921 120.200 0.026 0.000 2.268 412 E HA -0.053 4.296 4.350 -0.002 0.000 0.195 412 E C 2.154 178.782 176.600 0.047 0.000 0.995 412 E CA 0.694 57.119 56.400 0.041 0.000 0.836 412 E CB -0.679 29.049 29.700 0.047 0.000 0.763 412 E HN 0.316 nan 8.360 nan 0.000 0.491 413 I N 0.660 121.228 120.570 -0.004 0.000 2.206 413 I HA -0.230 3.939 4.170 -0.002 0.000 0.239 413 I C 2.504 178.667 176.117 0.076 0.000 1.078 413 I CA 1.565 62.852 61.300 -0.023 0.000 1.367 413 I CB -0.653 37.260 38.000 -0.146 0.000 1.078 413 I HN 0.243 nan 8.210 nan 0.000 0.413 414 T N -1.495 113.103 114.554 0.073 0.000 2.699 414 T HA -0.285 4.063 4.350 -0.002 0.000 0.268 414 T C 1.743 176.448 174.700 0.009 0.000 1.036 414 T CA 1.558 63.732 62.100 0.123 0.000 1.147 414 T CB -0.552 68.384 68.868 0.114 0.000 0.862 414 T HN 0.335 nan 8.240 nan 0.000 0.446 415 E N -0.365 119.836 120.200 0.002 0.000 2.204 415 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 415 E C 1.855 178.441 176.600 -0.025 0.000 0.990 415 E CA 0.930 57.306 56.400 -0.040 0.000 0.821 415 E CB -0.208 29.483 29.700 -0.015 0.000 0.750 415 E HN 0.769 nan 8.360 nan 0.000 0.477 416 Y N 0.493 120.762 120.300 -0.053 0.000 2.206 416 Y HA -0.052 4.496 4.550 -0.002 0.000 0.292 416 Y C 2.153 178.032 175.900 -0.034 0.000 1.123 416 Y CA 1.487 59.563 58.100 -0.041 0.000 1.142 416 Y CB -0.477 37.963 38.460 -0.034 0.000 1.006 416 Y HN 0.066 nan 8.280 nan 0.000 0.518 417 A N 0.673 123.644 122.820 0.251 0.000 1.873 417 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 417 A C 2.193 179.814 177.584 0.061 0.000 1.193 417 A CA 2.386 54.566 52.037 0.239 0.000 0.629 417 A CB -0.711 18.517 19.000 0.380 0.000 0.826 417 A HN 0.516 nan 8.150 nan 0.000 0.447 418 K N -0.872 119.436 120.400 -0.153 0.000 2.063 418 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 418 K C 2.330 178.821 176.600 -0.182 0.000 1.048 418 K CA 1.652 57.760 56.287 -0.299 0.000 0.928 418 K CB -0.194 32.020 32.500 -0.475 0.000 0.713 418 K HN 0.381 nan 8.250 nan 0.000 0.442 419 R N 0.395 120.773 120.500 -0.204 0.000 2.096 419 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 419 R C 2.279 178.448 176.300 -0.218 0.000 1.127 419 R CA 0.972 56.938 56.100 -0.224 0.000 0.968 419 R CB -0.252 29.868 30.300 -0.299 0.000 0.861 419 R HN 0.114 nan 8.270 nan 0.000 0.440 420 L N 1.491 122.574 121.223 -0.234 0.000 2.044 420 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 420 L C 2.205 179.041 176.870 -0.057 0.000 1.075 420 L CA 1.829 56.577 54.840 -0.152 0.000 0.747 420 L CB -0.481 41.532 42.059 -0.076 0.000 0.903 420 L HN -0.031 nan 8.230 nan 0.000 0.435 421 K N -0.084 120.308 120.400 -0.014 0.000 2.113 421 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 421 K C 1.831 178.429 176.600 -0.004 0.000 1.047 421 K CA 1.673 57.973 56.287 0.021 0.000 0.928 421 K CB -0.251 32.291 32.500 0.071 0.000 0.716 421 K HN 0.473 nan 8.250 nan 0.000 0.446 422 A N 1.741 124.541 122.820 -0.034 0.000 1.898 422 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 422 A C 2.242 179.807 177.584 -0.033 0.000 1.181 422 A CA 1.227 53.244 52.037 -0.034 0.000 0.620 422 A CB -0.557 18.410 19.000 -0.055 0.000 0.819 422 A HN 0.368 nan 8.150 nan 0.000 0.442 423 R N -0.165 120.305 120.500 -0.051 0.000 2.096 423 R HA -0.091 4.247 4.340 -0.002 0.000 0.235 423 R C 1.899 178.186 176.300 -0.022 0.000 1.127 423 R CA 1.597 57.670 56.100 -0.044 0.000 0.968 423 R CB -0.401 29.860 30.300 -0.064 0.000 0.861 423 R HN 0.566 nan 8.270 nan 0.000 0.440 424 L N 0.494 121.707 121.223 -0.017 0.000 2.109 424 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 424 L C 2.463 179.340 176.870 0.012 0.000 1.086 424 L CA 0.339 55.178 54.840 -0.002 0.000 0.760 424 L CB -0.478 41.582 42.059 0.001 0.000 0.910 424 L HN 0.215 nan 8.230 nan 0.000 0.437 425 L N 0.804 122.035 121.223 0.014 0.000 2.079 425 L HA -0.140 4.198 4.340 -0.002 0.000 0.210 425 L C 2.605 179.488 176.870 0.023 0.000 1.081 425 L CA 1.960 56.815 54.840 0.024 0.000 0.752 425 L CB -0.921 41.151 42.059 0.022 0.000 0.896 425 L HN 0.163 nan 8.230 nan 0.000 0.433 426 A N -0.849 121.979 122.820 0.012 0.000 2.076 426 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 426 A C 2.221 179.817 177.584 0.020 0.000 1.160 426 A CA 1.582 53.626 52.037 0.013 0.000 0.653 426 A CB -0.811 18.190 19.000 0.002 0.000 0.801 426 A HN 0.534 nan 8.150 nan 0.000 0.455 427 L N -1.223 120.014 121.223 0.022 0.000 2.275 427 L HA 0.019 4.358 4.340 -0.002 0.000 0.215 427 L C 1.745 178.640 176.870 0.042 0.000 1.119 427 L CA 0.703 55.560 54.840 0.028 0.000 0.790 427 L CB -0.554 41.521 42.059 0.026 0.000 0.919 427 L HN 0.587 nan 8.230 nan 0.000 0.443 428 G N 0.183 109.011 108.800 0.047 0.000 2.225 428 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.264 428 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.264 428 G C 0.439 175.387 174.900 0.080 0.000 1.060 428 G CA 0.172 45.310 45.100 0.063 0.000 0.833 428 G HN 0.340 nan 8.290 nan 0.000 0.498 429 L N -0.359 120.906 121.223 0.071 0.000 2.693 429 L HA 0.562 4.901 4.340 -0.002 0.000 0.235 429 L C 1.433 178.351 176.870 0.080 0.000 1.127 429 L CA 0.578 55.463 54.840 0.074 0.000 0.914 429 L CB 0.271 42.361 42.059 0.052 0.000 1.193 429 L HN 1.059 nan 8.230 nan 0.000 0.502 430 G N 0.340 109.191 108.800 0.084 0.000 2.355 430 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.619 430 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.619 430 G C -1.049 173.896 174.900 0.075 0.000 1.337 430 G CA -1.096 44.057 45.100 0.088 0.000 0.993 430 G HN 0.081 nan 8.290 nan 0.000 0.599 431 R N -0.438 120.107 120.500 0.076 0.000 2.504 431 R HA 0.401 4.739 4.340 -0.002 0.000 0.291 431 R C -0.015 176.326 176.300 0.067 0.000 0.974 431 R CA 0.218 56.359 56.100 0.068 0.000 1.077 431 R CB 0.211 30.551 30.300 0.067 0.000 0.926 431 R HN 0.642 nan 8.270 nan 0.000 0.407 432 V N 6.670 126.620 119.914 0.061 0.000 2.581 432 V HA 0.446 4.564 4.120 -0.002 0.000 0.303 432 V C -0.443 175.692 176.094 0.068 0.000 1.041 432 V CA -0.899 61.436 62.300 0.059 0.000 0.907 432 V CB 1.540 33.392 31.823 0.049 0.000 0.994 432 V HN 0.721 nan 8.190 nan 0.000 0.442 433 L N 4.415 125.680 121.223 0.070 0.000 2.385 433 L HA 0.585 4.924 4.340 -0.002 0.000 0.273 433 L C -1.115 175.822 176.870 0.112 0.000 0.990 433 L CA -0.610 54.285 54.840 0.093 0.000 0.821 433 L CB 1.725 43.842 42.059 0.096 0.000 1.279 433 L HN 0.705 nan 8.230 nan 0.000 0.412 434 Y N 3.707 124.022 120.300 0.025 0.000 2.365 434 Y HA 0.465 5.014 4.550 -0.002 0.000 0.340 434 Y C -0.432 175.487 175.900 0.033 0.000 1.016 434 Y CA -0.242 57.869 58.100 0.019 0.000 1.196 434 Y CB 0.983 39.449 38.460 0.010 0.000 1.167 434 Y HN 0.706 nan 8.280 nan 0.000 0.509 435 E N 4.212 124.123 120.200 -0.482 0.000 2.113 435 E HA 0.194 4.543 4.350 -0.002 0.000 0.273 435 E C -0.790 175.448 176.600 -0.603 0.000 0.924 435 E CA -0.503 55.672 56.400 -0.375 0.000 0.764 435 E CB 0.669 30.308 29.700 -0.102 0.000 1.104 435 E HN 0.751 nan 8.360 nan 0.000 0.406 436 D N 1.546 121.674 120.400 -0.454 0.000 2.402 436 D HA 0.077 4.716 4.640 -0.002 0.000 0.216 436 D C -0.237 175.976 176.300 -0.144 0.000 1.128 436 D CA -0.328 53.484 54.000 -0.314 0.000 0.833 436 D CB 0.367 41.077 40.800 -0.151 0.000 0.971 436 D HN 0.216 nan 8.370 nan 0.000 0.503 437 T N 0.709 115.188 114.554 -0.125 0.000 2.930 437 T HA 0.442 4.790 4.350 -0.002 0.000 0.306 437 T C 0.958 175.611 174.700 -0.079 0.000 1.045 437 T CA 0.046 62.098 62.100 -0.080 0.000 1.134 437 T CB 1.064 69.891 68.868 -0.068 0.000 0.961 437 T HN 0.331 nan 8.240 nan 0.000 0.545 438 G N 2.288 111.054 108.800 -0.056 0.000 2.554 438 G HA2 0.318 4.277 3.960 -0.002 0.000 0.238 438 G HA3 0.318 4.277 3.960 -0.002 0.000 0.238 438 G C 0.118 174.983 174.900 -0.058 0.000 1.259 438 G CA -0.328 44.741 45.100 -0.051 0.000 0.843 438 G HN 0.924 nan 8.290 nan 0.000 0.582 439 N N -0.530 118.133 118.700 -0.061 0.000 2.883 439 N HA -0.198 4.540 4.740 -0.002 0.000 0.277 439 N C 0.645 176.088 175.510 -0.112 0.000 1.707 439 N CA 0.511 53.520 53.050 -0.067 0.000 1.494 439 N CB -0.684 37.777 38.487 -0.044 0.000 0.821 439 N HN 0.737 nan 8.380 nan 0.000 0.482 440 I N 3.397 123.878 120.570 -0.148 0.000 2.567 440 I HA 0.059 4.228 4.170 -0.002 0.000 0.257 440 I C 1.910 177.830 176.117 -0.328 0.000 1.184 440 I CA 2.317 63.447 61.300 -0.284 0.000 1.451 440 I CB -0.356 37.483 38.000 -0.268 0.000 1.089 440 I HN 0.629 nan 8.210 nan 0.000 0.441 441 G N 0.222 108.943 108.800 -0.132 0.000 2.396 441 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.214 441 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.214 441 G C 1.720 176.621 174.900 0.002 0.000 1.166 441 G CA 0.468 45.554 45.100 -0.022 0.000 0.793 441 G HN 0.265 nan 8.290 nan 0.000 0.533 442 K N 1.433 121.816 120.400 -0.027 0.000 2.057 442 K HA 0.035 4.354 4.320 -0.002 0.000 0.207 442 K C 2.721 179.316 176.600 -0.008 0.000 1.049 442 K CA 1.415 57.694 56.287 -0.013 0.000 0.931 442 K CB -0.707 31.776 32.500 -0.028 0.000 0.714 442 K HN 0.173 nan 8.250 nan 0.000 0.440 443 A N 0.606 123.399 122.820 -0.045 0.000 1.851 443 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 443 A C 2.129 179.813 177.584 0.167 0.000 1.195 443 A CA 1.645 53.688 52.037 0.009 0.000 0.622 443 A CB -1.023 17.928 19.000 -0.081 0.000 0.831 443 A HN 0.344 nan 8.150 nan 0.000 0.444 444 Y N -0.210 120.135 120.300 0.076 0.000 2.151 444 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 444 Y C 2.590 178.523 175.900 0.055 0.000 1.166 444 Y CA 1.805 59.947 58.100 0.070 0.000 1.163 444 Y CB -0.832 37.647 38.460 0.031 0.000 0.974 444 Y HN 0.342 nan 8.280 nan 0.000 0.511 445 R N 0.948 121.559 120.500 0.185 0.000 2.070 445 R HA -0.133 4.205 4.340 -0.002 0.000 0.233 445 R C 2.401 178.728 176.300 0.044 0.000 1.137 445 R CA 1.791 57.943 56.100 0.087 0.000 0.945 445 R CB -0.779 29.552 30.300 0.052 0.000 0.845 445 R HN 0.248 nan 8.270 nan 0.000 0.430 446 R N -0.607 119.894 120.500 0.002 0.000 2.103 446 R HA -0.194 4.145 4.340 -0.002 0.000 0.242 446 R C 1.990 178.203 176.300 -0.144 0.000 1.142 446 R CA 1.939 57.980 56.100 -0.098 0.000 0.960 446 R CB -0.463 29.724 30.300 -0.189 0.000 0.858 446 R HN 0.475 nan 8.270 nan 0.000 0.439 447 H N 0.048 119.146 119.070 0.047 0.000 2.395 447 H HA -0.055 4.500 4.556 -0.002 0.000 0.299 447 H C 1.596 176.939 175.328 0.026 0.000 1.070 447 H CA 1.354 57.429 56.048 0.044 0.000 1.356 447 H CB -0.023 29.779 29.762 0.067 0.000 1.401 447 H HN 0.299 nan 8.280 nan 0.000 0.524 448 D N 0.796 121.266 120.400 0.117 0.000 2.144 448 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 448 D C 1.982 178.283 176.300 0.001 0.000 0.978 448 D CA 0.671 54.691 54.000 0.033 0.000 0.833 448 D CB -0.108 40.691 40.800 -0.002 0.000 0.961 448 D HN 0.513 nan 8.370 nan 0.000 0.470 449 E N 0.184 120.385 120.200 0.001 0.000 2.150 449 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 449 E C 1.844 178.484 176.600 0.067 0.000 0.985 449 E CA 0.828 57.219 56.400 -0.016 0.000 0.814 449 E CB 0.267 29.964 29.700 -0.005 0.000 0.752 449 E HN 0.266 nan 8.360 nan 0.000 0.466 450 V N -2.845 117.138 119.914 0.115 0.000 3.514 450 V HA 0.401 4.520 4.120 -0.002 0.000 0.301 450 V C 1.089 177.316 176.094 0.222 0.000 1.346 450 V CA 0.330 62.782 62.300 0.253 0.000 1.156 450 V CB -0.216 31.668 31.823 0.102 0.000 1.029 450 V HN 0.225 nan 8.190 nan 0.000 0.428 451 G N 1.552 110.424 108.800 0.119 0.000 2.225 451 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.267 451 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.267 451 G C 0.321 175.258 174.900 0.061 0.000 1.024 451 G CA 0.746 45.888 45.100 0.070 0.000 0.784 451 G HN 1.380 nan 8.290 nan 0.000 0.507 452 T N -1.050 113.565 114.554 0.100 0.000 2.761 452 T HA 0.586 4.935 4.350 -0.002 0.000 0.296 452 T C -0.140 174.526 174.700 -0.057 0.000 0.934 452 T CA -0.939 61.199 62.100 0.064 0.000 1.091 452 T CB 2.042 70.996 68.868 0.144 0.000 0.896 452 T HN 0.077 nan 8.240 nan 0.000 0.515 453 P HA -0.064 nan 4.420 nan 0.000 0.216 453 P C -0.151 176.641 177.300 -0.848 0.000 1.150 453 P CA 1.080 63.895 63.100 -0.475 0.000 0.843 453 P CB -0.008 31.439 31.700 -0.421 0.000 0.787 454 F N -0.922 119.027 119.950 -0.001 0.000 2.588 454 F HA 0.637 5.163 4.527 -0.002 0.000 0.310 454 F C -0.272 175.493 175.800 -0.059 0.000 1.082 454 F CA -1.240 56.750 58.000 -0.016 0.000 0.929 454 F CB 1.864 40.870 39.000 0.011 0.000 1.254 454 F HN -0.192 nan 8.300 nan 0.000 0.455 455 A N 1.924 124.833 122.820 0.148 0.000 2.385 455 A HA 0.769 5.087 4.320 -0.002 0.000 0.290 455 A C -1.617 176.025 177.584 0.098 0.000 1.094 455 A CA -0.668 51.419 52.037 0.084 0.000 0.729 455 A CB 0.876 19.970 19.000 0.157 0.000 1.194 455 A HN 0.510 nan 8.150 nan 0.000 0.442 456 V N 1.876 121.818 119.914 0.047 0.000 2.472 456 V HA 0.771 4.890 4.120 -0.002 0.000 0.290 456 V C 0.594 176.707 176.094 0.031 0.000 1.037 456 V CA -0.142 62.170 62.300 0.020 0.000 0.908 456 V CB 1.599 33.415 31.823 -0.011 0.000 0.985 456 V HN 0.980 nan 8.190 nan 0.000 0.454 457 T N 3.458 118.029 114.554 0.029 0.000 2.861 457 T HA 0.694 5.043 4.350 -0.002 0.000 0.287 457 T C -1.070 173.619 174.700 -0.018 0.000 1.003 457 T CA -0.454 61.651 62.100 0.008 0.000 0.977 457 T CB 1.652 70.535 68.868 0.026 0.000 0.996 457 T HN 0.372 nan 8.240 nan 0.000 0.448 458 V N 5.301 125.192 119.914 -0.038 0.000 2.459 458 V HA 0.613 4.732 4.120 -0.002 0.000 0.295 458 V C -0.429 175.584 176.094 -0.136 0.000 1.029 458 V CA -0.603 61.644 62.300 -0.087 0.000 0.874 458 V CB 1.512 33.304 31.823 -0.052 0.000 0.985 458 V HN 1.100 nan 8.190 nan 0.000 0.438 459 D N 1.979 122.280 120.400 -0.165 0.000 2.614 459 D HA 0.316 4.954 4.640 -0.002 0.000 0.264 459 D C 0.502 176.683 176.300 -0.199 0.000 1.092 459 D CA -0.738 53.153 54.000 -0.181 0.000 1.071 459 D CB 0.704 41.472 40.800 -0.053 0.000 1.443 459 D HN 0.216 nan 8.370 nan 0.000 0.528 460 Y N 0.189 120.446 120.300 -0.072 0.000 2.241 460 Y HA -0.180 4.368 4.550 -0.002 0.000 0.286 460 Y C 1.715 177.566 175.900 -0.081 0.000 1.166 460 Y CA 1.869 59.928 58.100 -0.069 0.000 1.203 460 Y CB -0.431 38.004 38.460 -0.042 0.000 0.977 460 Y HN 0.398 nan 8.280 nan 0.000 0.529 461 D N -0.978 119.471 120.400 0.082 0.000 2.144 461 D HA -0.120 4.518 4.640 -0.002 0.000 0.200 461 D C 1.964 178.234 176.300 -0.051 0.000 0.978 461 D CA 1.802 55.816 54.000 0.022 0.000 0.833 461 D CB -0.314 40.498 40.800 0.020 0.000 0.961 461 D HN 0.364 nan 8.370 nan 0.000 0.470 462 T N 1.941 116.418 114.554 -0.128 0.000 2.684 462 T HA -0.145 4.203 4.350 -0.002 0.000 0.267 462 T C 2.293 176.787 174.700 -0.344 0.000 1.036 462 T CA 0.767 62.712 62.100 -0.259 0.000 1.148 462 T CB -0.268 68.363 68.868 -0.396 0.000 0.863 462 T HN 0.147 nan 8.240 nan 0.000 0.436 463 I N 0.619 120.990 120.570 -0.332 0.000 2.058 463 I HA -0.041 4.127 4.170 -0.002 0.000 0.235 463 I C 2.343 178.417 176.117 -0.071 0.000 1.053 463 I CA 1.824 62.986 61.300 -0.230 0.000 1.313 463 I CB -0.378 37.562 38.000 -0.101 0.000 1.039 463 I HN 0.560 nan 8.210 nan 0.000 0.396 464 G N -0.899 107.890 108.800 -0.017 0.000 3.732 464 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.220 464 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.220 464 G C 0.241 175.161 174.900 0.034 0.000 0.903 464 G CA -0.525 44.584 45.100 0.015 0.000 0.896 464 G HN 0.295 nan 8.290 nan 0.000 0.685 465 Q N 1.877 121.716 119.800 0.065 0.000 3.170 465 Q HA 0.355 4.693 4.340 -0.002 0.000 0.346 465 Q C -0.026 175.995 176.000 0.034 0.000 1.333 465 Q CA -0.133 55.710 55.803 0.067 0.000 0.958 465 Q CB 0.329 29.147 28.738 0.134 0.000 1.600 465 Q HN 0.293 nan 8.270 nan 0.000 0.482 466 S N 2.194 117.906 115.700 0.020 0.000 2.488 466 S HA -0.009 4.460 4.470 -0.002 0.000 0.278 466 S C 1.361 175.947 174.600 -0.024 0.000 1.259 466 S CA -0.430 57.773 58.200 0.004 0.000 1.061 466 S CB 0.683 63.888 63.200 0.008 0.000 0.910 466 S HN 0.469 nan 8.310 nan 0.000 0.491 467 K N 3.472 123.843 120.400 -0.049 0.000 2.360 467 K HA -0.199 4.120 4.320 -0.002 0.000 0.201 467 K C 0.812 177.390 176.600 -0.037 0.000 1.046 467 K CA 1.572 57.822 56.287 -0.062 0.000 0.940 467 K CB -0.399 32.053 32.500 -0.079 0.000 0.748 467 K HN 0.771 nan 8.250 nan 0.000 0.465 468 D N -0.451 119.935 120.400 -0.023 0.000 2.305 468 D HA -0.004 4.635 4.640 -0.002 0.000 0.206 468 D C 1.328 177.621 176.300 -0.011 0.000 0.974 468 D CA 1.118 55.109 54.000 -0.015 0.000 0.871 468 D CB 0.141 40.936 40.800 -0.009 0.000 0.947 468 D HN 0.386 nan 8.370 nan 0.000 0.516 469 G N 0.602 109.397 108.800 -0.009 0.000 2.238 469 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 469 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 469 G C 0.616 175.517 174.900 0.002 0.000 0.996 469 G CA 0.410 45.507 45.100 -0.004 0.000 0.632 469 G HN 0.733 nan 8.290 nan 0.000 0.503 470 T N -1.078 113.477 114.554 0.003 0.000 2.788 470 T HA 0.556 4.904 4.350 -0.002 0.000 0.280 470 T C 1.084 175.791 174.700 0.011 0.000 0.984 470 T CA 1.110 63.214 62.100 0.007 0.000 0.972 470 T CB 1.562 70.434 68.868 0.007 0.000 1.039 470 T HN 1.019 nan 8.240 nan 0.000 0.530 471 T N -2.863 111.700 114.554 0.015 0.000 3.288 471 T HA 0.278 4.627 4.350 -0.002 0.000 0.293 471 T C 1.349 176.064 174.700 0.025 0.000 1.008 471 T CA -0.692 61.421 62.100 0.021 0.000 0.929 471 T CB 0.004 68.886 68.868 0.024 0.000 1.152 471 T HN 0.626 nan 8.240 nan 0.000 0.517 472 R N 1.040 121.552 120.500 0.020 0.000 2.152 472 R HA 0.146 4.484 4.340 -0.002 0.000 0.232 472 R C 1.340 177.660 176.300 0.034 0.000 1.117 472 R CA 0.916 57.028 56.100 0.021 0.000 0.981 472 R CB -0.225 30.084 30.300 0.014 0.000 0.870 472 R HN 0.448 nan 8.270 nan 0.000 0.451 473 L N 1.009 122.251 121.223 0.031 0.000 2.592 473 L HA 0.123 4.462 4.340 -0.002 0.000 0.227 473 L C 0.748 177.637 176.870 0.032 0.000 1.127 473 L CA 0.010 54.870 54.840 0.034 0.000 0.884 473 L CB -0.034 42.037 42.059 0.020 0.000 1.065 473 L HN 0.057 nan 8.230 nan 0.000 0.457 474 K N 1.243 121.667 120.400 0.040 0.000 2.448 474 K HA -0.070 4.249 4.320 -0.002 0.000 0.278 474 K C -0.132 176.509 176.600 0.068 0.000 1.009 474 K CA 0.263 56.570 56.287 0.032 0.000 0.995 474 K CB 0.414 32.944 32.500 0.051 0.000 0.917 474 K HN 0.090 nan 8.250 nan 0.000 0.481 475 D N 1.306 121.708 120.400 0.003 0.000 2.907 475 D HA -0.140 4.499 4.640 -0.002 0.000 0.226 475 D C -0.571 175.652 176.300 -0.130 0.000 1.141 475 D CA 1.532 55.519 54.000 -0.023 0.000 0.779 475 D CB -1.427 39.395 40.800 0.038 0.000 1.095 475 D HN 0.758 nan 8.370 nan 0.000 0.430 476 T N -2.838 111.679 114.554 -0.063 0.000 2.887 476 T HA 0.739 5.087 4.350 -0.002 0.000 0.288 476 T C 0.109 174.767 174.700 -0.069 0.000 1.021 476 T CA -0.646 61.424 62.100 -0.050 0.000 1.000 476 T CB 2.991 71.875 68.868 0.027 0.000 1.034 476 T HN 0.129 nan 8.240 nan 0.000 0.467 477 V N -0.738 119.136 119.914 -0.068 0.000 3.130 477 V HA 0.884 5.003 4.120 -0.002 0.000 0.310 477 V C 0.104 176.166 176.094 -0.053 0.000 1.158 477 V CA -1.170 61.094 62.300 -0.060 0.000 1.029 477 V CB 1.486 33.279 31.823 -0.051 0.000 1.057 477 V HN 1.192 nan 8.190 nan 0.000 0.436 478 T N -0.067 114.469 114.554 -0.030 0.000 2.806 478 T HA 0.664 5.013 4.350 -0.002 0.000 0.290 478 T C -0.365 174.321 174.700 -0.023 0.000 0.966 478 T CA -0.490 61.599 62.100 -0.018 0.000 1.060 478 T CB 1.412 70.293 68.868 0.021 0.000 0.927 478 T HN 1.585 nan 8.240 nan 0.000 0.485 479 V N 3.873 123.749 119.914 -0.063 0.000 2.407 479 V HA 0.614 4.733 4.120 -0.002 0.000 0.291 479 V C -0.201 175.892 176.094 -0.003 0.000 1.018 479 V CA -1.136 61.124 62.300 -0.067 0.000 0.842 479 V CB 1.271 32.940 31.823 -0.258 0.000 0.996 479 V HN 1.053 nan 8.190 nan 0.000 0.426 480 R N 5.051 125.569 120.500 0.029 0.000 2.229 480 R HA 0.329 4.668 4.340 -0.002 0.000 0.332 480 R C -0.321 175.983 176.300 0.007 0.000 0.989 480 R CA -0.549 55.525 56.100 -0.044 0.000 0.842 480 R CB 0.870 31.003 30.300 -0.278 0.000 1.119 480 R HN 0.887 nan 8.270 nan 0.000 0.456 481 D N 3.486 123.914 120.400 0.048 0.000 2.425 481 D HA -0.047 4.592 4.640 -0.002 0.000 0.247 481 D C 0.862 177.069 176.300 -0.155 0.000 1.147 481 D CA 0.262 54.257 54.000 -0.008 0.000 0.879 481 D CB 1.039 41.889 40.800 0.084 0.000 1.179 481 D HN 0.623 nan 8.370 nan 0.000 0.456 482 R N 3.264 123.600 120.500 -0.272 0.000 2.070 482 R HA -0.161 4.178 4.340 -0.002 0.000 0.232 482 R C 0.864 177.076 176.300 -0.146 0.000 1.138 482 R CA 1.496 57.474 56.100 -0.204 0.000 0.936 482 R CB 0.054 30.218 30.300 -0.226 0.000 0.839 482 R HN 0.511 nan 8.270 nan 0.000 0.429 483 D N -0.295 120.018 120.400 -0.146 0.000 2.088 483 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 483 D C 1.909 178.169 176.300 -0.066 0.000 0.983 483 D CA 2.337 56.282 54.000 -0.093 0.000 0.846 483 D CB -0.867 39.883 40.800 -0.083 0.000 0.992 483 D HN 0.417 nan 8.370 nan 0.000 0.448 484 T N -1.433 113.092 114.554 -0.049 0.000 2.929 484 T HA -0.163 4.186 4.350 -0.002 0.000 0.271 484 T C 1.461 176.137 174.700 -0.039 0.000 1.085 484 T CA 1.560 63.644 62.100 -0.027 0.000 1.125 484 T CB -0.238 68.631 68.868 0.002 0.000 0.874 484 T HN 0.282 nan 8.240 nan 0.000 0.494 485 M N -0.359 119.202 119.600 -0.066 0.000 2.901 485 M HA -0.177 4.302 4.480 -0.002 0.000 0.182 485 M C 0.174 176.429 176.300 -0.075 0.000 0.641 485 M CA 0.963 56.205 55.300 -0.097 0.000 0.689 485 M CB -1.916 30.631 32.600 -0.089 0.000 2.484 485 M HN 0.639 nan 8.290 nan 0.000 0.302 486 E N 2.199 122.383 120.200 -0.027 0.000 2.360 486 E HA 0.175 4.524 4.350 -0.002 0.000 0.269 486 E C -0.309 176.292 176.600 0.002 0.000 1.022 486 E CA 0.259 56.659 56.400 -0.000 0.000 0.887 486 E CB 0.684 30.405 29.700 0.035 0.000 0.990 486 E HN 0.342 nan 8.360 nan 0.000 0.426 487 Q N 4.242 124.040 119.800 -0.003 0.000 2.333 487 Q HA 0.499 4.838 4.340 -0.002 0.000 0.267 487 Q C -0.432 175.576 176.000 0.013 0.000 1.012 487 Q CA -0.653 55.148 55.803 -0.003 0.000 0.824 487 Q CB 1.881 30.613 28.738 -0.010 0.000 1.290 487 Q HN 0.542 nan 8.270 nan 0.000 0.449 488 I N -1.580 118.993 120.570 0.005 0.000 2.730 488 I HA 0.659 4.828 4.170 -0.002 0.000 0.298 488 I C -1.012 175.092 176.117 -0.023 0.000 1.089 488 I CA -1.223 60.080 61.300 0.006 0.000 1.041 488 I CB 2.400 40.418 38.000 0.029 0.000 1.235 488 I HN 0.469 nan 8.210 nan 0.000 0.423 489 R N 5.180 125.674 120.500 -0.009 0.000 2.295 489 R HA 0.733 5.071 4.340 -0.002 0.000 0.324 489 R C -1.694 174.599 176.300 -0.012 0.000 0.968 489 R CA -0.493 55.596 56.100 -0.018 0.000 0.837 489 R CB 1.232 31.531 30.300 -0.002 0.000 1.133 489 R HN 0.735 nan 8.270 nan 0.000 0.450 490 L N 0.255 121.455 121.223 -0.037 0.000 2.327 490 L HA 0.520 4.858 4.340 -0.002 0.000 0.258 490 L C -0.210 176.668 176.870 0.013 0.000 1.024 490 L CA -1.072 53.766 54.840 -0.003 0.000 0.825 490 L CB 0.885 42.930 42.059 -0.024 0.000 1.386 490 L HN 0.480 nan 8.230 nan 0.000 0.417 491 H N 0.071 119.131 119.070 -0.017 0.000 2.707 491 H HA 0.233 4.788 4.556 -0.002 0.000 0.359 491 H C 0.682 176.006 175.328 -0.007 0.000 1.113 491 H CA 0.183 56.229 56.048 -0.004 0.000 1.422 491 H CB 1.946 31.712 29.762 0.007 0.000 1.443 491 H HN 0.579 nan 8.280 nan 0.000 0.591 492 V N 3.923 123.482 119.914 -0.593 0.000 2.282 492 V HA -0.315 3.804 4.120 -0.002 0.000 0.249 492 V C 1.835 177.869 176.094 -0.099 0.000 1.057 492 V CA 2.234 64.347 62.300 -0.312 0.000 1.032 492 V CB -0.383 31.250 31.823 -0.315 0.000 0.645 492 V HN 0.767 nan 8.190 nan 0.000 0.447 493 D N -0.181 120.257 120.400 0.062 0.000 2.221 493 D HA -0.167 4.471 4.640 -0.002 0.000 0.204 493 D C 2.130 178.496 176.300 0.111 0.000 0.982 493 D CA 1.262 55.349 54.000 0.146 0.000 0.857 493 D CB -0.178 40.764 40.800 0.237 0.000 0.934 493 D HN 0.622 nan 8.370 nan 0.000 0.475 494 E N -0.001 120.276 120.200 0.128 0.000 2.112 494 E HA -0.067 4.281 4.350 -0.002 0.000 0.190 494 E C 2.014 178.662 176.600 0.079 0.000 0.979 494 E CA -0.121 56.340 56.400 0.100 0.000 0.814 494 E CB -0.039 29.727 29.700 0.109 0.000 0.762 494 E HN 0.065 nan 8.360 nan 0.000 0.460 495 L N 2.227 123.457 121.223 0.011 0.000 2.089 495 L HA -0.256 4.082 4.340 -0.002 0.000 0.213 495 L C 1.784 178.656 176.870 0.003 0.000 1.079 495 L CA 1.855 56.656 54.840 -0.066 0.000 0.758 495 L CB -0.373 41.609 42.059 -0.128 0.000 0.891 495 L HN 0.085 nan 8.230 nan 0.000 0.433 496 E N -0.749 119.462 120.200 0.018 0.000 2.017 496 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 496 E C 2.096 178.726 176.600 0.050 0.000 0.997 496 E CA 1.126 57.541 56.400 0.026 0.000 0.804 496 E CB -0.673 29.041 29.700 0.023 0.000 0.757 496 E HN 0.654 nan 8.360 nan 0.000 0.448 497 G N 0.765 109.603 108.800 0.063 0.000 2.450 497 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.220 497 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.220 497 G C 1.360 176.296 174.900 0.061 0.000 1.130 497 G CA 0.524 45.657 45.100 0.053 0.000 0.760 497 G HN 0.189 nan 8.290 nan 0.000 0.557 498 F N 1.276 121.179 119.950 -0.079 0.000 2.069 498 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 498 F C 2.456 178.148 175.800 -0.179 0.000 1.113 498 F CA 1.382 59.308 58.000 -0.123 0.000 1.214 498 F CB -0.293 38.614 39.000 -0.156 0.000 0.978 498 F HN 0.063 nan 8.300 nan 0.000 0.474 499 L N -0.068 121.270 121.223 0.192 0.000 2.056 499 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 499 L C 2.653 179.515 176.870 -0.013 0.000 1.078 499 L CA 1.322 56.179 54.840 0.029 0.000 0.749 499 L CB -0.725 41.331 42.059 -0.006 0.000 0.901 499 L HN 0.046 nan 8.230 nan 0.000 0.433 500 R N -0.215 120.285 120.500 0.000 0.000 2.080 500 R HA -0.168 4.171 4.340 -0.002 0.000 0.236 500 R C 2.276 178.560 176.300 -0.027 0.000 1.137 500 R CA 1.257 57.356 56.100 -0.001 0.000 0.943 500 R CB -0.401 29.905 30.300 0.010 0.000 0.846 500 R HN 0.305 nan 8.270 nan 0.000 0.431 501 E N 0.631 120.794 120.200 -0.063 0.000 2.065 501 E HA -0.224 4.124 4.350 -0.002 0.000 0.201 501 E C 2.019 178.559 176.600 -0.101 0.000 1.016 501 E CA 1.563 57.905 56.400 -0.098 0.000 0.818 501 E CB -0.112 29.483 29.700 -0.175 0.000 0.749 501 E HN 0.232 nan 8.360 nan 0.000 0.453 502 R N -0.527 119.896 120.500 -0.128 0.000 2.161 502 R HA 0.134 4.473 4.340 -0.002 0.000 0.213 502 R C 2.199 178.501 176.300 0.004 0.000 1.055 502 R CA 0.298 56.367 56.100 -0.052 0.000 0.996 502 R CB 0.180 30.475 30.300 -0.008 0.000 0.901 502 R HN 0.100 nan 8.270 nan 0.000 0.456 503 L N 0.434 121.652 121.223 -0.008 0.000 2.590 503 L HA 0.198 4.537 4.340 -0.002 0.000 0.227 503 L C 0.565 177.370 176.870 -0.109 0.000 1.099 503 L CA -0.296 54.523 54.840 -0.035 0.000 0.872 503 L CB 0.105 42.176 42.059 0.020 0.000 1.088 503 L HN 0.071 nan 8.230 nan 0.000 0.479 504 R N -0.764 119.703 120.500 -0.055 0.000 2.679 504 R HA 0.066 4.405 4.340 -0.002 0.000 0.269 504 R C -0.690 175.583 176.300 -0.046 0.000 1.076 504 R CA -0.463 55.631 56.100 -0.010 0.000 1.160 504 R CB 0.353 30.683 30.300 0.051 0.000 1.054 504 R HN -0.071 nan 8.270 nan 0.000 0.507 505 W N 0.000 121.329 121.300 0.049 0.000 2.388 505 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 505 W CA 0.000 57.374 57.345 0.048 0.000 1.226 505 W CB 0.000 29.496 29.460 0.060 0.000 1.126 505 W HN 0.000 nan 8.180 nan 0.000 0.535