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 3e1c_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.254 176.300 -0.077 0.000 1.140 8 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 8 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 9 L N -3.321 117.823 121.223 -0.131 0.000 2.397 9 L HA 0.616 4.956 4.340 0.000 0.000 0.251 9 L C 0.532 177.278 176.870 -0.208 0.000 1.064 9 L CA -0.943 53.808 54.840 -0.149 0.000 0.859 9 L CB 1.122 43.085 42.059 -0.159 0.000 1.468 9 L HN 0.059 nan 8.230 nan 0.000 0.411 10 K N 0.794 121.080 120.400 -0.191 0.000 2.113 10 K HA -0.132 4.189 4.320 0.000 0.000 0.208 10 K C 1.682 178.055 176.600 -0.379 0.000 1.047 10 K CA 2.284 58.442 56.287 -0.216 0.000 0.928 10 K CB -0.247 32.177 32.500 -0.127 0.000 0.716 10 K HN 0.814 nan 8.250 nan 0.000 0.446 11 A N 0.767 123.228 122.820 -0.599 0.000 1.978 11 A HA -0.077 4.243 4.320 0.000 0.000 0.220 11 A C 2.321 179.228 177.584 -1.127 0.000 1.170 11 A CA 1.717 53.138 52.037 -1.026 0.000 0.636 11 A CB -1.192 16.810 19.000 -1.663 0.000 0.810 11 A HN 0.573 nan 8.150 nan 0.000 0.448 12 G N -0.699 107.653 108.800 -0.747 0.000 2.499 12 G HA2 -0.125 3.835 3.960 0.000 0.000 0.221 12 G HA3 -0.125 3.835 3.960 0.000 0.000 0.221 12 G C 1.342 175.712 174.900 -0.883 0.000 1.109 12 G CA 1.108 45.821 45.100 -0.646 0.000 0.749 12 G HN 0.346 nan 8.290 nan 0.000 0.568 13 V N 1.437 120.861 119.914 -0.816 0.000 2.759 13 V HA -0.056 4.064 4.120 0.000 0.000 0.256 13 V C 1.281 176.961 176.094 -0.690 0.000 1.080 13 V CA 1.340 63.175 62.300 -0.775 0.000 1.101 13 V CB -0.770 30.847 31.823 -0.343 0.000 0.698 13 V HN 0.755 nan 8.190 nan 0.000 0.477 14 H N -1.967 116.856 119.070 -0.413 0.000 3.045 14 H HA 0.239 4.795 4.556 0.000 0.000 0.254 14 H C 0.646 175.880 175.328 -0.157 0.000 1.747 14 H CA -1.107 54.818 56.048 -0.205 0.000 1.444 14 H CB -1.348 28.358 29.762 -0.093 0.000 1.778 14 H HN 0.286 nan 8.280 nan 0.000 0.544 15 F N 2.175 122.187 119.950 0.103 0.000 2.408 15 F HA 0.098 4.625 4.527 0.000 0.000 0.300 15 F C 1.660 177.519 175.800 0.099 0.000 1.090 15 F CA 0.912 58.962 58.000 0.083 0.000 1.427 15 F CB 0.150 39.186 39.000 0.060 0.000 1.070 15 F HN 0.915 nan 8.300 nan 0.000 0.549 16 G N -0.864 108.099 108.800 0.270 0.000 2.674 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 16 G C -0.317 174.753 174.900 0.284 0.000 1.195 16 G CA -0.217 45.018 45.100 0.225 0.000 0.776 16 G HN 0.402 nan 8.290 nan 0.000 0.654 17 H N 0.234 119.394 119.070 0.151 0.000 3.207 17 H HA 0.176 4.732 4.556 0.000 0.000 0.237 17 H C 0.307 175.750 175.328 0.192 0.000 0.959 17 H CA 0.063 56.198 56.048 0.145 0.000 1.091 17 H CB 0.553 30.391 29.762 0.126 0.000 1.447 17 H HN 0.355 nan 8.280 nan 0.000 0.477 18 Q N 2.695 122.640 119.800 0.242 0.000 2.534 18 Q HA 0.111 4.451 4.340 0.000 0.000 0.223 18 Q C -0.518 175.708 176.000 0.377 0.000 1.239 18 Q CA 0.027 55.974 55.803 0.239 0.000 0.936 18 Q CB 0.402 29.277 28.738 0.228 0.000 1.457 18 Q HN 0.283 nan 8.270 nan 0.000 0.547 19 T N 4.892 119.574 114.554 0.213 0.000 2.695 19 T HA -0.051 4.299 4.350 0.000 0.000 0.264 19 T C 0.916 175.510 174.700 -0.177 0.000 0.993 19 T CA -0.063 62.049 62.100 0.021 0.000 1.248 19 T CB 0.117 68.956 68.868 -0.049 0.000 0.946 19 T HN 0.523 nan 8.240 nan 0.000 0.526 20 R N 1.327 121.907 120.500 0.134 0.000 4.074 20 R HA -0.235 4.105 4.340 0.000 0.000 0.379 20 R C 0.954 177.241 176.300 -0.022 0.000 0.711 20 R CA 1.961 58.093 56.100 0.053 0.000 1.712 20 R CB -2.184 27.997 30.300 -0.198 0.000 2.173 20 R HN 0.739 nan 8.270 nan 0.000 0.449 21 Y N 0.286 120.698 120.300 0.186 0.000 2.890 21 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 21 Y C 1.225 177.227 175.900 0.171 0.000 1.164 21 Y CA 0.285 58.465 58.100 0.133 0.000 1.538 21 Y CB -0.710 37.804 38.460 0.089 0.000 0.963 21 Y HN 0.238 nan 8.280 nan 0.000 0.597 22 W N 3.053 124.374 121.300 0.036 0.000 2.774 22 W HA 0.042 4.702 4.660 0.000 0.000 0.353 22 W C 0.078 176.593 176.519 -0.008 0.000 1.373 22 W CA -0.939 56.371 57.345 -0.058 0.000 1.432 22 W CB -0.820 28.515 29.460 -0.207 0.000 1.545 22 W HN 0.044 nan 8.180 nan 0.000 0.531 23 N N 7.231 126.121 118.700 0.316 0.000 2.483 23 N HA 0.084 4.824 4.740 0.000 0.000 0.264 23 N C -1.388 174.187 175.510 0.108 0.000 1.197 23 N CA -1.085 52.060 53.050 0.158 0.000 0.927 23 N CB 1.250 39.821 38.487 0.139 0.000 1.065 23 N HN 0.106 nan 8.380 nan 0.000 0.461 24 P HA -0.247 nan 4.420 nan 0.000 0.217 24 P C 0.594 177.903 177.300 0.015 0.000 1.162 24 P CA 1.934 64.988 63.100 -0.077 0.000 0.901 24 P CB 0.140 31.793 31.700 -0.079 0.000 0.793 25 K N -1.737 118.694 120.400 0.052 0.000 2.293 25 K HA -0.179 4.141 4.320 0.000 0.000 0.204 25 K C 1.794 178.487 176.600 0.156 0.000 1.045 25 K CA 1.335 57.672 56.287 0.083 0.000 0.933 25 K CB -0.390 32.155 32.500 0.075 0.000 0.736 25 K HN 0.144 nan 8.250 nan 0.000 0.463 26 M N 0.626 120.370 119.600 0.239 0.000 2.465 26 M HA 0.018 4.499 4.480 0.000 0.000 0.249 26 M C 1.602 178.110 176.300 0.346 0.000 1.130 26 M CA 0.942 56.435 55.300 0.322 0.000 1.067 26 M CB 0.203 32.985 32.600 0.302 0.000 1.394 26 M HN -0.096 nan 8.290 nan 0.000 0.483 27 K N 1.267 121.895 120.400 0.379 0.000 2.044 27 K HA -0.120 4.200 4.320 0.000 0.000 0.210 27 K C -0.993 175.685 176.600 0.130 0.000 1.049 27 K CA 1.958 58.519 56.287 0.456 0.000 0.927 27 K CB -1.284 31.359 32.500 0.239 0.000 0.713 27 K HN 0.258 nan 8.250 nan 0.000 0.443 28 P HA -0.164 nan 4.420 nan 0.000 0.223 28 P C 0.450 177.374 177.300 -0.626 0.000 1.144 28 P CA 1.237 64.073 63.100 -0.441 0.000 0.783 28 P CB -0.070 31.288 31.700 -0.570 0.000 0.771 29 F N -0.917 119.064 119.950 0.052 0.000 2.749 29 F HA 0.162 4.689 4.527 0.000 0.000 0.300 29 F C 1.540 177.324 175.800 -0.027 0.000 1.103 29 F CA -0.340 57.661 58.000 0.002 0.000 1.342 29 F CB -0.383 38.606 39.000 -0.018 0.000 1.098 29 F HN -0.226 nan 8.300 nan 0.000 0.586 30 I N -0.468 120.138 120.570 0.059 0.000 2.834 30 I HA 0.025 4.195 4.170 0.000 0.000 0.305 30 I C 0.761 176.966 176.117 0.146 0.000 1.008 30 I CA -0.337 60.945 61.300 -0.031 0.000 1.273 30 I CB 0.427 38.207 38.000 -0.366 0.000 1.432 30 I HN 0.094 nan 8.210 nan 0.000 0.557 31 F N 0.749 120.669 119.950 -0.049 0.000 2.728 31 F HA 0.400 4.927 4.527 0.000 0.000 0.314 31 F C 0.967 176.782 175.800 0.024 0.000 1.094 31 F CA 0.461 58.466 58.000 0.009 0.000 1.217 31 F CB 1.053 40.070 39.000 0.028 0.000 1.056 31 F HN 0.721 nan 8.300 nan 0.000 0.577 32 G N 1.410 110.281 108.800 0.120 0.000 2.498 32 G HA2 0.244 4.204 3.960 0.000 0.000 0.651 32 G HA3 0.244 4.204 3.960 0.000 0.000 0.651 32 G C -1.560 173.390 174.900 0.084 0.000 1.284 32 G CA -0.562 44.591 45.100 0.087 0.000 0.950 32 G HN 0.571 nan 8.290 nan 0.000 0.511 33 A N -0.414 122.461 122.820 0.092 0.000 2.435 33 A HA 0.969 5.289 4.320 0.000 0.000 0.296 33 A C 0.002 177.602 177.584 0.027 0.000 1.147 33 A CA -0.103 51.981 52.037 0.079 0.000 0.775 33 A CB 2.039 21.125 19.000 0.143 0.000 1.340 33 A HN 1.346 nan 8.150 nan 0.000 0.427 34 R N 1.094 121.596 120.500 0.004 0.000 2.476 34 R HA 0.288 4.628 4.340 0.000 0.000 0.305 34 R C -1.013 175.275 176.300 -0.020 0.000 0.965 34 R CA -0.238 55.853 56.100 -0.014 0.000 0.867 34 R CB 0.205 30.485 30.300 -0.033 0.000 1.176 34 R HN 0.918 nan 8.270 nan 0.000 0.447 35 N N 4.597 123.289 118.700 -0.013 0.000 2.691 35 N HA -0.266 4.474 4.740 0.000 0.000 0.277 35 N C -0.571 174.924 175.510 -0.026 0.000 1.029 35 N CA 1.238 54.278 53.050 -0.017 0.000 0.798 35 N CB -0.544 37.929 38.487 -0.023 0.000 0.922 35 N HN 0.833 nan 8.380 nan 0.000 0.562 36 K N -3.737 116.657 120.400 -0.010 0.000 3.529 36 K HA -0.237 4.083 4.320 0.000 0.000 0.313 36 K C -0.761 175.783 176.600 -0.093 0.000 1.316 36 K CA 1.272 57.546 56.287 -0.021 0.000 0.988 36 K CB -1.299 31.184 32.500 -0.029 0.000 1.252 36 K HN 0.302 nan 8.250 nan 0.000 0.438 37 V N 2.969 122.818 119.914 -0.109 0.000 2.275 37 V HA 0.152 4.272 4.120 0.000 0.000 0.272 37 V C 0.065 176.080 176.094 -0.131 0.000 1.028 37 V CA -0.854 61.322 62.300 -0.207 0.000 0.810 37 V CB 0.244 31.985 31.823 -0.136 0.000 1.043 37 V HN 0.255 nan 8.190 nan 0.000 0.453 38 H N 3.463 122.529 119.070 -0.007 0.000 2.707 38 H HA 0.720 5.277 4.556 0.000 0.000 0.359 38 H C -0.671 174.627 175.328 -0.051 0.000 1.113 38 H CA -0.820 55.189 56.048 -0.065 0.000 1.422 38 H CB 0.633 30.282 29.762 -0.189 0.000 1.443 38 H HN 0.467 nan 8.280 nan 0.000 0.591 39 I N 2.476 123.126 120.570 0.132 0.000 2.608 39 I HA 0.243 4.413 4.170 0.000 0.000 0.295 39 I C -0.105 176.119 176.117 0.179 0.000 1.049 39 I CA -0.900 60.513 61.300 0.190 0.000 1.063 39 I CB 1.954 40.093 38.000 0.233 0.000 1.248 39 I HN 0.529 nan 8.210 nan 0.000 0.424 40 I N 4.457 125.110 120.570 0.138 0.000 2.575 40 I HA 0.043 4.213 4.170 0.000 0.000 0.285 40 I C 0.790 176.830 176.117 -0.128 0.000 1.085 40 I CA -0.191 61.126 61.300 0.028 0.000 1.403 40 I CB 0.399 38.420 38.000 0.035 0.000 1.409 40 I HN 0.563 nan 8.210 nan 0.000 0.557 41 N N 6.571 125.100 118.700 -0.286 0.000 2.410 41 N HA 0.016 4.756 4.740 0.000 0.000 0.281 41 N C 0.922 176.045 175.510 -0.645 0.000 1.241 41 N CA 0.151 52.698 53.050 -0.837 0.000 0.998 41 N CB 0.443 38.735 38.487 -0.325 0.000 1.376 41 N HN 0.542 nan 8.380 nan 0.000 0.490 42 L N 1.692 122.451 121.223 -0.773 0.000 2.450 42 L HA -0.172 4.168 4.340 0.000 0.000 0.225 42 L C 1.513 178.212 176.870 -0.285 0.000 1.145 42 L CA 1.124 55.731 54.840 -0.388 0.000 0.801 42 L CB -0.097 41.823 42.059 -0.232 0.000 0.924 42 L HN 0.540 nan 8.230 nan 0.000 0.447 43 E N -0.533 119.469 120.200 -0.331 0.000 2.306 43 E HA -0.062 4.288 4.350 0.000 0.000 0.201 43 E C 1.820 178.380 176.600 -0.067 0.000 0.874 43 E CA -0.060 56.259 56.400 -0.134 0.000 0.972 43 E CB 0.205 29.881 29.700 -0.040 0.000 0.957 43 E HN 0.247 nan 8.360 nan 0.000 0.492 44 K N 0.972 121.331 120.400 -0.069 0.000 2.280 44 K HA -0.089 4.231 4.320 0.000 0.000 0.202 44 K C 2.074 178.712 176.600 0.064 0.000 1.047 44 K CA 1.274 57.580 56.287 0.032 0.000 0.942 44 K CB 0.063 32.603 32.500 0.068 0.000 0.739 44 K HN -0.037 nan 8.250 nan 0.000 0.457 45 T N -0.315 114.253 114.554 0.023 0.000 3.014 45 T HA -0.024 4.326 4.350 0.000 0.000 0.263 45 T C 1.618 176.401 174.700 0.140 0.000 1.078 45 T CA 0.771 62.911 62.100 0.067 0.000 1.135 45 T CB -0.004 68.902 68.868 0.063 0.000 0.895 45 T HN 0.019 nan 8.240 nan 0.000 0.480 46 V N 3.168 123.123 119.914 0.069 0.000 2.242 46 V HA -0.246 3.874 4.120 0.000 0.000 0.257 46 V C -0.141 176.040 176.094 0.145 0.000 1.073 46 V CA 2.556 64.907 62.300 0.085 0.000 1.058 46 V CB -1.950 29.882 31.823 0.015 0.000 0.664 46 V HN 0.477 nan 8.190 nan 0.000 0.451 47 P HA -0.167 nan 4.420 nan 0.000 0.217 47 P C 1.739 179.127 177.300 0.147 0.000 1.148 47 P CA 1.553 64.725 63.100 0.121 0.000 0.828 47 P CB -0.247 31.512 31.700 0.099 0.000 0.783 48 M N -2.340 117.346 119.600 0.143 0.000 2.279 48 M HA -0.070 4.410 4.480 0.000 0.000 0.264 48 M C 1.766 177.989 176.300 -0.128 0.000 1.062 48 M CA 1.261 56.597 55.300 0.061 0.000 1.099 48 M CB -1.918 30.665 32.600 -0.029 0.000 1.394 48 M HN -0.051 nan 8.290 nan 0.000 0.426 49 F N 1.056 120.988 119.950 -0.030 0.000 2.811 49 F HA -0.079 4.448 4.527 0.000 0.000 0.301 49 F C 1.738 177.544 175.800 0.010 0.000 1.151 49 F CA 0.645 58.628 58.000 -0.029 0.000 1.412 49 F CB -0.504 38.476 39.000 -0.033 0.000 1.113 49 F HN 0.454 nan 8.300 nan 0.000 0.579 50 N N -1.366 117.392 118.700 0.096 0.000 2.594 50 N HA -0.029 4.711 4.740 0.000 0.000 0.237 50 N C 1.306 176.837 175.510 0.035 0.000 1.057 50 N CA 0.094 53.182 53.050 0.064 0.000 0.883 50 N CB -0.522 38.012 38.487 0.078 0.000 1.538 50 N HN 0.036 nan 8.380 nan 0.000 0.451 51 E N 0.542 120.796 120.200 0.090 0.000 2.118 51 E HA -0.178 4.172 4.350 0.000 0.000 0.195 51 E C 1.812 178.444 176.600 0.054 0.000 0.992 51 E CA 1.398 57.917 56.400 0.199 0.000 0.804 51 E CB -0.135 29.801 29.700 0.393 0.000 0.741 51 E HN 0.592 nan 8.360 nan 0.000 0.458 52 A N 0.881 123.461 122.820 -0.400 0.000 1.898 52 A HA -0.101 4.219 4.320 0.000 0.000 0.214 52 A C 2.070 179.390 177.584 -0.440 0.000 1.183 52 A CA 0.672 52.148 52.037 -0.936 0.000 0.622 52 A CB -0.209 18.331 19.000 -0.767 0.000 0.824 52 A HN 0.078 nan 8.150 nan 0.000 0.444 53 L N -0.279 120.799 121.223 -0.243 0.000 2.046 53 L HA -0.136 4.204 4.340 0.000 0.000 0.208 53 L C 2.950 179.756 176.870 -0.105 0.000 1.077 53 L CA 2.025 56.766 54.840 -0.164 0.000 0.747 53 L CB -1.964 40.049 42.059 -0.076 0.000 0.896 53 L HN 0.436 nan 8.230 nan 0.000 0.432 54 A N -0.459 122.334 122.820 -0.046 0.000 1.933 54 A HA -0.155 4.165 4.320 0.000 0.000 0.218 54 A C 2.188 179.796 177.584 0.039 0.000 1.175 54 A CA 1.207 53.250 52.037 0.010 0.000 0.628 54 A CB -0.253 18.776 19.000 0.048 0.000 0.814 54 A HN 0.391 nan 8.150 nan 0.000 0.444 55 E N -0.031 120.214 120.200 0.075 0.000 2.158 55 E HA -0.036 4.314 4.350 0.000 0.000 0.191 55 E C 1.959 178.625 176.600 0.109 0.000 0.982 55 E CA 0.549 57.046 56.400 0.162 0.000 0.823 55 E CB -0.312 29.618 29.700 0.384 0.000 0.766 55 E HN 0.669 nan 8.360 nan 0.000 0.468 56 L N 1.490 122.669 121.223 -0.074 0.000 2.201 56 L HA -0.128 4.212 4.340 0.000 0.000 0.212 56 L C 2.367 179.188 176.870 -0.083 0.000 1.105 56 L CA 0.619 55.359 54.840 -0.166 0.000 0.775 56 L CB -0.446 41.376 42.059 -0.396 0.000 0.913 56 L HN 0.138 nan 8.230 nan 0.000 0.440 57 N N 0.767 119.435 118.700 -0.053 0.000 2.223 57 N HA -0.195 4.545 4.740 0.000 0.000 0.185 57 N C 1.669 177.180 175.510 0.001 0.000 1.016 57 N CA 1.241 54.276 53.050 -0.026 0.000 0.863 57 N CB 0.170 38.648 38.487 -0.015 0.000 0.983 57 N HN 0.428 nan 8.380 nan 0.000 0.429 58 K N 0.667 121.082 120.400 0.024 0.000 2.097 58 K HA -0.059 4.261 4.320 0.000 0.000 0.205 58 K C 2.039 178.663 176.600 0.040 0.000 1.050 58 K CA 0.907 57.217 56.287 0.040 0.000 0.938 58 K CB -0.044 32.493 32.500 0.060 0.000 0.718 58 K HN 0.316 nan 8.250 nan 0.000 0.442 59 I N -1.271 119.326 120.570 0.045 0.000 3.030 59 I HA 0.088 4.258 4.170 0.000 0.000 0.270 59 I C 2.044 178.178 176.117 0.029 0.000 1.211 59 I CA 0.987 62.314 61.300 0.045 0.000 1.479 59 I CB -1.255 36.784 38.000 0.065 0.000 1.105 59 I HN -0.098 nan 8.210 nan 0.000 0.447 60 A N 1.849 124.674 122.820 0.010 0.000 1.865 60 A HA -0.167 4.153 4.320 0.000 0.000 0.217 60 A C 2.518 180.107 177.584 0.008 0.000 1.191 60 A CA 2.423 54.461 52.037 0.001 0.000 0.623 60 A CB -1.125 17.863 19.000 -0.021 0.000 0.826 60 A HN 0.510 nan 8.150 nan 0.000 0.444 61 S N -0.716 114.990 115.700 0.009 0.000 2.377 61 S HA -0.207 4.263 4.470 0.000 0.000 0.224 61 S C 1.996 176.606 174.600 0.017 0.000 1.042 61 S CA 1.934 60.141 58.200 0.012 0.000 1.086 61 S CB -0.340 62.869 63.200 0.014 0.000 0.995 61 S HN 0.512 nan 8.310 nan 0.000 0.428 62 R N 1.653 122.167 120.500 0.023 0.000 2.328 62 R HA 0.163 4.503 4.340 0.000 0.000 0.206 62 R C -0.458 175.859 176.300 0.028 0.000 0.990 62 R CA 0.081 56.195 56.100 0.025 0.000 1.085 62 R CB -0.992 29.326 30.300 0.029 0.000 0.998 62 R HN 0.267 nan 8.270 nan 0.000 0.484 63 K N -0.418 119.999 120.400 0.029 0.000 4.789 63 K HA -0.207 4.113 4.320 0.000 0.000 0.290 63 K C -0.197 176.432 176.600 0.048 0.000 0.798 63 K CA 0.943 57.252 56.287 0.038 0.000 0.860 63 K CB -1.299 31.222 32.500 0.036 0.000 1.852 63 K HN 0.474 nan 8.250 nan 0.000 0.413 64 G N 1.682 110.515 108.800 0.055 0.000 2.591 64 G HA2 0.365 4.325 3.960 0.000 0.000 0.306 64 G HA3 0.365 4.325 3.960 0.000 0.000 0.306 64 G C -0.959 173.996 174.900 0.091 0.000 1.334 64 G CA -1.082 44.053 45.100 0.059 0.000 0.981 64 G HN 0.198 nan 8.290 nan 0.000 0.491 65 K N 1.856 122.318 120.400 0.104 0.000 2.361 65 K HA 0.074 4.394 4.320 0.000 0.000 0.283 65 K C -0.115 176.600 176.600 0.192 0.000 1.078 65 K CA 0.035 56.445 56.287 0.206 0.000 1.041 65 K CB 0.517 33.040 32.500 0.039 0.000 0.932 65 K HN 0.290 nan 8.250 nan 0.000 0.462 66 I N 3.985 124.682 120.570 0.212 0.000 2.587 66 I HA -0.061 4.109 4.170 0.000 0.000 0.284 66 I C -0.058 176.217 176.117 0.264 0.000 1.134 66 I CA -0.029 61.350 61.300 0.131 0.000 1.410 66 I CB 0.119 38.102 38.000 -0.027 0.000 1.392 66 I HN 0.376 nan 8.210 nan 0.000 0.545 67 L N 8.875 130.208 121.223 0.183 0.000 2.295 67 L HA 0.525 4.865 4.340 0.000 0.000 0.281 67 L C -0.719 176.272 176.870 0.203 0.000 1.018 67 L CA -0.038 54.969 54.840 0.279 0.000 0.841 67 L CB -0.076 42.136 42.059 0.255 0.000 1.218 67 L HN 0.242 nan 8.230 nan 0.000 0.424 68 F N 4.541 124.634 119.950 0.238 0.000 2.518 68 F HA 0.413 4.940 4.527 0.000 0.000 0.359 68 F C 0.656 176.670 175.800 0.355 0.000 1.118 68 F CA 0.060 58.209 58.000 0.247 0.000 1.287 68 F CB 0.742 39.771 39.000 0.048 0.000 1.132 68 F HN 0.371 nan 8.300 nan 0.000 0.587 69 V N -0.071 120.144 119.914 0.502 0.000 2.709 69 V HA 0.910 5.030 4.120 0.000 0.000 0.308 69 V C -0.172 176.146 176.094 0.373 0.000 1.062 69 V CA -0.643 61.924 62.300 0.445 0.000 0.901 69 V CB 1.425 33.464 31.823 0.360 0.000 1.003 69 V HN 0.924 nan 8.190 nan 0.000 0.425 70 G N 1.168 110.174 108.800 0.344 0.000 5.077 70 G HA2 0.270 4.230 3.960 0.000 0.000 0.230 70 G HA3 0.270 4.230 3.960 0.000 0.000 0.230 70 G C 0.375 175.406 174.900 0.219 0.000 0.924 70 G CA 0.494 45.755 45.100 0.268 0.000 0.770 70 G HN 0.741 nan 8.290 nan 0.000 0.512 71 T N 0.509 115.184 114.554 0.201 0.000 2.881 71 T HA -0.084 4.266 4.350 0.000 0.000 0.270 71 T C 1.559 176.310 174.700 0.084 0.000 1.068 71 T CA 0.847 63.044 62.100 0.163 0.000 1.131 71 T CB -0.108 68.854 68.868 0.157 0.000 0.871 71 T HN 0.620 nan 8.240 nan 0.000 0.479 72 K N 3.051 123.485 120.400 0.057 0.000 2.163 72 K HA 0.055 4.375 4.320 0.000 0.000 0.267 72 K C 1.078 177.666 176.600 -0.019 0.000 1.098 72 K CA -0.259 56.008 56.287 -0.035 0.000 1.062 72 K CB 0.348 32.833 32.500 -0.025 0.000 1.033 72 K HN -0.059 nan 8.250 nan 0.000 0.396 73 R N 2.459 122.934 120.500 -0.043 0.000 2.159 73 R HA -0.279 4.061 4.340 0.000 0.000 0.249 73 R C 2.005 178.307 176.300 0.004 0.000 1.136 73 R CA 2.257 58.351 56.100 -0.011 0.000 0.951 73 R CB -1.269 29.013 30.300 -0.031 0.000 0.876 73 R HN 0.854 nan 8.270 nan 0.000 0.440 74 A N 0.757 123.574 122.820 -0.006 0.000 1.835 74 A HA -0.077 4.243 4.320 0.000 0.000 0.215 74 A C 2.433 180.025 177.584 0.014 0.000 1.199 74 A CA 2.202 54.242 52.037 0.005 0.000 0.615 74 A CB -0.953 18.048 19.000 0.002 0.000 0.838 74 A HN 0.414 nan 8.150 nan 0.000 0.444 75 A N -0.933 121.899 122.820 0.021 0.000 1.940 75 A HA -0.136 4.184 4.320 0.000 0.000 0.219 75 A C 2.415 180.024 177.584 0.042 0.000 1.176 75 A CA 2.209 54.268 52.037 0.038 0.000 0.631 75 A CB -1.090 17.944 19.000 0.057 0.000 0.814 75 A HN 0.618 nan 8.150 nan 0.000 0.446 76 S N -0.477 115.253 115.700 0.050 0.000 2.423 76 S HA -0.271 4.199 4.470 0.000 0.000 0.238 76 S C 1.913 176.533 174.600 0.034 0.000 1.028 76 S CA 1.907 60.145 58.200 0.063 0.000 1.000 76 S CB -0.396 62.853 63.200 0.081 0.000 0.797 76 S HN 0.657 nan 8.310 nan 0.000 0.487 77 E N 1.291 121.502 120.200 0.018 0.000 2.136 77 E HA -0.192 4.158 4.350 0.000 0.000 0.202 77 E C 1.750 178.325 176.600 -0.043 0.000 1.019 77 E CA 2.045 58.442 56.400 -0.006 0.000 0.819 77 E CB -0.687 29.012 29.700 -0.003 0.000 0.739 77 E HN 0.577 nan 8.360 nan 0.000 0.458 78 A N -0.851 121.943 122.820 -0.044 0.000 2.115 78 A HA 0.149 4.469 4.320 0.000 0.000 0.211 78 A C 2.339 179.833 177.584 -0.150 0.000 1.169 78 A CA 0.586 52.575 52.037 -0.080 0.000 0.787 78 A CB -0.043 18.938 19.000 -0.031 0.000 0.858 78 A HN 0.147 nan 8.150 nan 0.000 0.474 79 V N 1.985 121.816 119.914 -0.137 0.000 2.324 79 V HA -0.378 3.742 4.120 0.000 0.000 0.250 79 V C 2.639 178.377 176.094 -0.592 0.000 1.060 79 V CA 2.571 64.721 62.300 -0.250 0.000 1.042 79 V CB -0.880 30.904 31.823 -0.066 0.000 0.650 79 V HN 0.861 nan 8.190 nan 0.000 0.450 80 K N 0.270 120.301 120.400 -0.614 0.000 2.026 80 K HA -0.226 4.094 4.320 0.000 0.000 0.208 80 K C 1.671 177.930 176.600 -0.569 0.000 1.048 80 K CA 2.032 57.812 56.287 -0.844 0.000 0.929 80 K CB -0.664 31.516 32.500 -0.532 0.000 0.713 80 K HN 0.383 nan 8.250 nan 0.000 0.439 81 D N 1.795 121.974 120.400 -0.368 0.000 2.158 81 D HA -0.191 4.449 4.640 0.000 0.000 0.197 81 D C 1.975 178.069 176.300 -0.344 0.000 0.995 81 D CA 1.551 55.377 54.000 -0.290 0.000 0.846 81 D CB -0.360 40.320 40.800 -0.200 0.000 0.941 81 D HN 0.450 nan 8.370 nan 0.000 0.456 82 A N 1.651 124.204 122.820 -0.444 0.000 1.844 82 A HA -0.104 4.216 4.320 0.000 0.000 0.214 82 A C 2.400 179.558 177.584 -0.711 0.000 1.217 82 A CA 2.865 54.553 52.037 -0.582 0.000 0.644 82 A CB -1.228 17.312 19.000 -0.767 0.000 0.850 82 A HN 0.261 nan 8.150 nan 0.000 0.456 83 A N -1.013 121.164 122.820 -1.072 0.000 1.845 83 A HA -0.025 4.295 4.320 0.000 0.000 0.215 83 A C 2.300 179.578 177.584 -0.509 0.000 1.195 83 A CA 1.616 53.059 52.037 -0.990 0.000 0.616 83 A CB -0.936 17.375 19.000 -1.147 0.000 0.832 83 A HN 0.630 nan 8.150 nan 0.000 0.443 84 L N -0.534 120.386 121.223 -0.504 0.000 1.978 84 L HA -0.242 4.098 4.340 0.000 0.000 0.218 84 L C 2.765 179.518 176.870 -0.196 0.000 1.075 84 L CA 2.139 56.854 54.840 -0.209 0.000 0.767 84 L CB -0.350 41.618 42.059 -0.152 0.000 0.890 84 L HN 0.423 nan 8.230 nan 0.000 0.434 85 S N -1.908 113.650 115.700 -0.237 0.000 2.419 85 S HA -0.222 4.248 4.470 0.000 0.000 0.233 85 S C 1.618 176.115 174.600 -0.173 0.000 1.016 85 S CA 1.235 59.325 58.200 -0.184 0.000 0.974 85 S CB -0.366 62.719 63.200 -0.192 0.000 0.786 85 S HN 0.685 nan 8.310 nan 0.000 0.492 86 C N 1.792 120.964 119.300 -0.213 0.000 2.884 86 C HA 0.302 4.762 4.460 0.000 0.000 0.287 86 C C -0.138 174.741 174.990 -0.185 0.000 1.310 86 C CA -0.495 58.412 59.018 -0.185 0.000 1.725 86 C CB -1.684 25.935 27.740 -0.202 0.000 2.060 86 C HN 0.535 nan 8.230 nan 0.000 0.618 87 D N 1.724 122.012 120.400 -0.186 0.000 2.701 87 D HA -0.121 4.519 4.640 0.000 0.000 0.235 87 D C -0.062 176.033 176.300 -0.342 0.000 1.155 87 D CA 1.090 54.968 54.000 -0.204 0.000 0.649 87 D CB -0.668 40.045 40.800 -0.144 0.000 1.050 87 D HN 0.597 nan 8.370 nan 0.000 0.425 88 Q N -0.832 118.755 119.800 -0.356 0.000 2.212 88 Q HA 0.530 4.870 4.340 0.000 0.000 0.238 88 Q C 0.542 176.314 176.000 -0.380 0.000 0.955 88 Q CA -0.387 55.152 55.803 -0.439 0.000 0.906 88 Q CB 0.501 29.162 28.738 -0.129 0.000 1.215 88 Q HN 0.156 nan 8.270 nan 0.000 0.478 89 F N 1.802 121.880 119.950 0.214 0.000 2.410 89 F HA 0.449 4.976 4.527 0.000 0.000 0.348 89 F C 0.208 176.231 175.800 0.371 0.000 1.106 89 F CA -0.735 57.387 58.000 0.203 0.000 1.163 89 F CB 0.524 39.595 39.000 0.119 0.000 1.129 89 F HN 0.390 nan 8.300 nan 0.000 0.516 90 F N 2.263 122.346 119.950 0.222 0.000 2.619 90 F HA 0.805 5.332 4.527 0.000 0.000 0.308 90 F C -1.664 174.232 175.800 0.160 0.000 1.097 90 F CA -1.493 56.635 58.000 0.213 0.000 0.953 90 F CB 1.015 40.067 39.000 0.086 0.000 1.287 90 F HN 0.332 nan 8.300 nan 0.000 0.446 91 V N 0.654 120.714 119.914 0.244 0.000 2.960 91 V HA 0.616 4.736 4.120 0.000 0.000 0.315 91 V C -0.850 175.441 176.094 0.328 0.000 1.087 91 V CA -0.363 62.011 62.300 0.125 0.000 0.982 91 V CB 1.901 33.767 31.823 0.070 0.000 1.039 91 V HN 1.124 nan 8.190 nan 0.000 0.437 92 N N -0.188 118.664 118.700 0.253 0.000 2.301 92 N HA 0.181 4.921 4.740 0.000 0.000 0.247 92 N C -0.750 175.013 175.510 0.422 0.000 1.347 92 N CA -0.377 52.871 53.050 0.331 0.000 0.844 92 N CB 0.457 39.159 38.487 0.357 0.000 1.332 92 N HN 0.805 nan 8.380 nan 0.000 0.494 93 H N 0.999 120.168 119.070 0.166 0.000 2.690 93 H HA 0.353 4.910 4.556 0.000 0.000 0.368 93 H C -0.179 175.280 175.328 0.219 0.000 1.150 93 H CA -0.620 55.518 56.048 0.150 0.000 1.174 93 H CB 1.746 31.573 29.762 0.108 0.000 1.684 93 H HN 0.074 nan 8.280 nan 0.000 0.538 94 R N 2.065 122.720 120.500 0.258 0.000 2.619 94 R HA -0.083 4.257 4.340 0.000 0.000 0.268 94 R C -0.730 175.792 176.300 0.371 0.000 0.990 94 R CA -0.058 56.196 56.100 0.256 0.000 1.092 94 R CB -0.203 30.192 30.300 0.159 0.000 0.935 94 R HN 0.467 nan 8.270 nan 0.000 0.415 95 W N 2.855 124.203 121.300 0.081 0.000 2.160 95 W HA 0.071 4.731 4.660 0.000 0.000 0.352 95 W C 0.649 177.194 176.519 0.045 0.000 1.288 95 W CA -0.660 56.720 57.345 0.058 0.000 1.279 95 W CB -0.097 29.386 29.460 0.038 0.000 1.181 95 W HN 0.280 nan 8.180 nan 0.000 0.593 96 L N 3.149 124.468 121.223 0.160 0.000 2.530 96 L HA 0.013 4.353 4.340 0.000 0.000 0.273 96 L C 1.784 178.717 176.870 0.105 0.000 1.141 96 L CA 0.565 55.458 54.840 0.087 0.000 0.905 96 L CB -0.655 41.410 42.059 0.009 0.000 1.202 96 L HN 0.849 nan 8.230 nan 0.000 0.473 97 G N 3.588 112.449 108.800 0.102 0.000 2.833 97 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 97 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 97 G C 0.885 175.841 174.900 0.093 0.000 1.110 97 G CA 0.843 45.998 45.100 0.092 0.000 0.715 97 G HN 0.841 nan 8.290 nan 0.000 0.598 98 G N -1.149 107.712 108.800 0.101 0.000 4.988 98 G HA2 0.358 4.318 3.960 0.000 0.000 0.227 98 G HA3 0.358 4.318 3.960 0.000 0.000 0.227 98 G C 0.798 175.753 174.900 0.091 0.000 0.955 98 G CA -0.009 45.153 45.100 0.102 0.000 0.784 98 G HN 0.176 nan 8.290 nan 0.000 0.537 99 M N -0.381 119.262 119.600 0.072 0.000 2.144 99 M HA -0.055 4.425 4.480 0.000 0.000 0.260 99 M C 1.662 177.897 176.300 -0.108 0.000 1.067 99 M CA 1.685 56.893 55.300 -0.153 0.000 1.095 99 M CB 0.169 32.362 32.600 -0.679 0.000 1.365 99 M HN 0.369 nan 8.290 nan 0.000 0.406 100 L N -2.690 118.548 121.223 0.025 0.000 2.717 100 L HA 0.085 4.425 4.340 0.000 0.000 0.239 100 L C 2.054 178.973 176.870 0.081 0.000 1.086 100 L CA 0.913 55.765 54.840 0.019 0.000 0.897 100 L CB -0.199 41.907 42.059 0.078 0.000 1.214 100 L HN 0.052 nan 8.230 nan 0.000 0.508 101 T N -1.056 113.562 114.554 0.107 0.000 3.081 101 T HA 0.028 4.378 4.350 0.000 0.000 0.255 101 T C 1.191 175.952 174.700 0.102 0.000 1.113 101 T CA 0.823 62.981 62.100 0.098 0.000 1.082 101 T CB -0.037 68.881 68.868 0.082 0.000 0.939 101 T HN 0.111 nan 8.240 nan 0.000 0.506 102 N N -0.583 118.187 118.700 0.117 0.000 2.232 102 N HA 0.104 4.844 4.740 0.000 0.000 0.240 102 N C 0.429 176.016 175.510 0.128 0.000 1.307 102 N CA -0.316 52.791 53.050 0.095 0.000 0.859 102 N CB -0.227 38.297 38.487 0.061 0.000 1.260 102 N HN 0.337 nan 8.380 nan 0.000 0.501 103 W N 2.970 124.246 121.300 -0.041 0.000 2.292 103 W HA -0.286 4.374 4.660 0.000 0.000 0.304 103 W C 1.826 178.313 176.519 -0.052 0.000 1.228 103 W CA 2.550 59.858 57.345 -0.062 0.000 1.241 103 W CB -0.132 29.289 29.460 -0.064 0.000 1.142 103 W HN 0.206 nan 8.180 nan 0.000 0.520 104 K N -1.356 118.941 120.400 -0.171 0.000 2.113 104 K HA -0.209 4.111 4.320 0.000 0.000 0.208 104 K C 1.621 178.104 176.600 -0.196 0.000 1.047 104 K CA 2.289 58.397 56.287 -0.299 0.000 0.928 104 K CB -1.078 31.315 32.500 -0.179 0.000 0.716 104 K HN 0.171 nan 8.250 nan 0.000 0.446 105 T N 0.884 115.382 114.554 -0.094 0.000 2.983 105 T HA 0.036 4.386 4.350 0.000 0.000 0.250 105 T C 2.037 176.710 174.700 -0.045 0.000 1.037 105 T CA 0.710 62.773 62.100 -0.061 0.000 1.142 105 T CB -0.038 68.815 68.868 -0.025 0.000 0.876 105 T HN 0.019 nan 8.240 nan 0.000 0.455 106 V N 2.019 121.926 119.914 -0.012 0.000 2.568 106 V HA -0.178 3.942 4.120 0.000 0.000 0.253 106 V C 2.496 178.588 176.094 -0.003 0.000 1.072 106 V CA 1.424 63.728 62.300 0.007 0.000 1.084 106 V CB -0.766 31.077 31.823 0.034 0.000 0.676 106 V HN 0.394 nan 8.190 nan 0.000 0.469 107 R N -0.240 120.239 120.500 -0.035 0.000 2.244 107 R HA -0.238 4.102 4.340 0.000 0.000 0.252 107 R C 2.358 178.625 176.300 -0.056 0.000 1.177 107 R CA 1.384 57.444 56.100 -0.066 0.000 1.004 107 R CB -0.224 29.958 30.300 -0.197 0.000 0.873 107 R HN 0.564 nan 8.270 nan 0.000 0.469 108 Q N -0.380 119.389 119.800 -0.052 0.000 2.083 108 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 108 Q C 2.141 178.122 176.000 -0.031 0.000 0.969 108 Q CA 1.457 57.236 55.803 -0.040 0.000 0.838 108 Q CB -0.131 28.585 28.738 -0.036 0.000 0.900 108 Q HN 0.247 nan 8.270 nan 0.000 0.436 109 S N 1.124 116.808 115.700 -0.028 0.000 2.399 109 S HA -0.071 4.399 4.470 0.000 0.000 0.231 109 S C 1.961 176.539 174.600 -0.037 0.000 1.022 109 S CA 0.765 58.948 58.200 -0.030 0.000 0.983 109 S CB -0.090 63.092 63.200 -0.031 0.000 0.803 109 S HN 0.267 nan 8.310 nan 0.000 0.480 110 I N 1.748 122.298 120.570 -0.033 0.000 2.315 110 I HA -0.077 4.093 4.170 0.000 0.000 0.248 110 I C 2.345 178.445 176.117 -0.029 0.000 1.117 110 I CA 1.195 62.476 61.300 -0.032 0.000 1.404 110 I CB -1.084 36.909 38.000 -0.012 0.000 1.071 110 I HN 0.295 nan 8.210 nan 0.000 0.419 111 K N 1.204 121.586 120.400 -0.029 0.000 2.097 111 K HA -0.135 4.185 4.320 0.000 0.000 0.206 111 K C 1.942 178.527 176.600 -0.025 0.000 1.049 111 K CA 0.931 57.201 56.287 -0.028 0.000 0.933 111 K CB 0.075 32.555 32.500 -0.033 0.000 0.717 111 K HN 0.128 nan 8.250 nan 0.000 0.442 112 R N 0.492 120.976 120.500 -0.026 0.000 2.377 112 R HA -0.051 4.289 4.340 0.000 0.000 0.207 112 R C 1.528 177.808 176.300 -0.032 0.000 1.075 112 R CA 0.655 56.739 56.100 -0.025 0.000 1.035 112 R CB -0.112 30.174 30.300 -0.023 0.000 0.857 112 R HN 0.352 nan 8.270 nan 0.000 0.475 113 L N -1.295 119.906 121.223 -0.036 0.000 2.713 113 L HA 0.112 4.453 4.340 0.000 0.000 0.223 113 L C 2.177 179.025 176.870 -0.036 0.000 1.040 113 L CA -0.069 54.745 54.840 -0.044 0.000 0.894 113 L CB -0.190 41.837 42.059 -0.055 0.000 1.361 113 L HN -0.069 nan 8.230 nan 0.000 0.490 114 K N 1.326 121.709 120.400 -0.028 0.000 2.059 114 K HA -0.273 4.047 4.320 0.000 0.000 0.212 114 K C 1.334 177.925 176.600 -0.015 0.000 1.050 114 K CA 2.559 58.834 56.287 -0.019 0.000 0.927 114 K CB -0.032 32.459 32.500 -0.015 0.000 0.714 114 K HN 0.434 nan 8.250 nan 0.000 0.447 115 D N -0.423 119.969 120.400 -0.014 0.000 2.339 115 D HA -0.072 4.568 4.640 0.000 0.000 0.217 115 D C 1.732 178.030 176.300 -0.003 0.000 1.050 115 D CA 0.214 54.210 54.000 -0.006 0.000 0.856 115 D CB 0.140 40.936 40.800 -0.006 0.000 0.922 115 D HN 0.302 nan 8.370 nan 0.000 0.518 116 L N -0.141 121.072 121.223 -0.017 0.000 2.265 116 L HA 0.112 4.452 4.340 0.000 0.000 0.195 116 L C 2.402 179.244 176.870 -0.047 0.000 1.083 116 L CA 0.382 55.204 54.840 -0.030 0.000 0.798 116 L CB -0.170 41.864 42.059 -0.042 0.000 0.989 116 L HN -0.034 nan 8.230 nan 0.000 0.472 117 E N -0.373 119.798 120.200 -0.048 0.000 2.208 117 E HA -0.321 4.029 4.350 0.000 0.000 0.202 117 E C 1.772 178.357 176.600 -0.024 0.000 1.014 117 E CA 2.213 58.585 56.400 -0.046 0.000 0.819 117 E CB 0.050 29.728 29.700 -0.036 0.000 0.735 117 E HN 0.659 nan 8.360 nan 0.000 0.469 118 T N -1.224 113.325 114.554 -0.007 0.000 2.732 118 T HA -0.234 4.116 4.350 0.000 0.000 0.261 118 T C 2.078 176.798 174.700 0.033 0.000 1.040 118 T CA 1.395 63.501 62.100 0.010 0.000 1.145 118 T CB -0.500 68.375 68.868 0.011 0.000 0.866 118 T HN 0.429 nan 8.240 nan 0.000 0.427 119 Q N 1.775 121.603 119.800 0.046 0.000 2.224 119 Q HA -0.023 4.318 4.340 0.000 0.000 0.203 119 Q C 2.219 178.333 176.000 0.190 0.000 0.970 119 Q CA 1.646 57.516 55.803 0.110 0.000 0.865 119 Q CB -0.475 28.334 28.738 0.119 0.000 0.922 119 Q HN 0.688 nan 8.270 nan 0.000 0.445 120 S N -0.708 115.020 115.700 0.046 0.000 2.556 120 S HA 0.021 4.491 4.470 0.000 0.000 0.216 120 S C 1.774 176.342 174.600 -0.053 0.000 0.970 120 S CA -0.140 57.979 58.200 -0.135 0.000 0.912 120 S CB 0.446 63.361 63.200 -0.474 0.000 0.790 120 S HN 0.304 nan 8.310 nan 0.000 0.504 121 Q N 1.265 121.071 119.800 0.011 0.000 2.291 121 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 121 Q C 0.113 176.156 176.000 0.071 0.000 0.970 121 Q CA 1.222 57.043 55.803 0.030 0.000 0.876 121 Q CB -0.023 28.725 28.738 0.017 0.000 0.935 121 Q HN 0.630 nan 8.270 nan 0.000 0.455 122 D N -3.155 117.319 120.400 0.124 0.000 2.898 122 D HA 0.333 4.973 4.640 0.000 0.000 0.266 122 D C 0.441 176.877 176.300 0.226 0.000 1.173 122 D CA 0.205 54.282 54.000 0.128 0.000 1.078 122 D CB 0.968 41.815 40.800 0.078 0.000 1.326 122 D HN 0.028 nan 8.370 nan 0.000 0.622 123 G N -1.046 107.813 108.800 0.098 0.000 2.796 123 G HA2 -0.082 3.878 3.960 0.000 0.000 0.210 123 G HA3 -0.082 3.878 3.960 0.000 0.000 0.210 123 G C 1.193 175.945 174.900 -0.246 0.000 1.146 123 G CA 0.863 45.917 45.100 -0.075 0.000 0.779 123 G HN 0.471 nan 8.290 nan 0.000 0.535 124 T N 1.440 115.961 114.554 -0.055 0.000 2.869 124 T HA -0.196 4.154 4.350 0.000 0.000 0.270 124 T C 2.062 176.727 174.700 -0.057 0.000 1.082 124 T CA 1.630 63.695 62.100 -0.058 0.000 1.123 124 T CB -0.474 68.401 68.868 0.013 0.000 0.856 124 T HN 0.456 nan 8.240 nan 0.000 0.499 125 F N 1.179 121.126 119.950 -0.004 0.000 2.269 125 F HA 0.134 4.661 4.527 0.000 0.000 0.301 125 F C 1.294 177.092 175.800 -0.004 0.000 1.082 125 F CA 0.661 58.658 58.000 -0.005 0.000 1.360 125 F CB -0.948 38.049 39.000 -0.005 0.000 1.041 125 F HN 0.105 nan 8.300 nan 0.000 0.512 126 D N 1.751 121.666 120.400 -0.809 0.000 2.856 126 D HA 0.048 4.688 4.640 0.000 0.000 0.242 126 D C 0.255 176.421 176.300 -0.223 0.000 1.226 126 D CA -0.186 53.511 54.000 -0.504 0.000 0.855 126 D CB -0.398 39.988 40.800 -0.691 0.000 1.065 126 D HN 0.576 nan 8.370 nan 0.000 0.462 127 K N -0.027 120.299 120.400 -0.123 0.000 2.090 127 K HA 0.340 4.660 4.320 0.000 0.000 0.250 127 K C 0.280 176.859 176.600 -0.035 0.000 1.004 127 K CA -0.916 55.333 56.287 -0.064 0.000 0.919 127 K CB 1.093 33.572 32.500 -0.036 0.000 1.045 127 K HN -0.051 nan 8.250 nan 0.000 0.471 128 L N -0.187 121.020 121.223 -0.027 0.000 7.336 128 L HA -0.223 4.117 4.340 0.000 0.000 0.172 128 L C -0.016 176.845 176.870 -0.015 0.000 1.169 128 L CA 1.775 56.605 54.840 -0.015 0.000 1.369 128 L CB -2.063 39.993 42.059 -0.005 0.000 2.701 128 L HN 1.272 nan 8.230 nan 0.000 1.115 129 T N -0.747 113.802 114.554 -0.007 0.000 2.908 129 T HA -0.009 4.341 4.350 0.000 0.000 0.325 129 T C 1.101 175.800 174.700 -0.002 0.000 1.092 129 T CA 0.694 62.791 62.100 -0.005 0.000 1.125 129 T CB 0.478 69.346 68.868 -0.000 0.000 1.016 129 T HN 0.670 nan 8.240 nan 0.000 0.550 130 K N 1.190 121.590 120.400 -0.000 0.000 2.148 130 K HA -0.092 4.228 4.320 0.000 0.000 0.204 130 K C 2.296 178.908 176.600 0.020 0.000 1.050 130 K CA 1.402 57.693 56.287 0.006 0.000 0.942 130 K CB -0.118 32.385 32.500 0.006 0.000 0.724 130 K HN 0.838 nan 8.250 nan 0.000 0.446 131 K N -0.380 120.030 120.400 0.017 0.000 2.439 131 K HA -0.121 4.199 4.320 0.000 0.000 0.197 131 K C 1.596 178.209 176.600 0.023 0.000 1.041 131 K CA 1.214 57.513 56.287 0.020 0.000 0.970 131 K CB 0.168 32.677 32.500 0.014 0.000 0.773 131 K HN -0.001 nan 8.250 nan 0.000 0.479 132 E N 1.729 121.942 120.200 0.022 0.000 2.046 132 E HA -0.069 4.281 4.350 0.000 0.000 0.190 132 E C 1.987 178.613 176.600 0.043 0.000 0.982 132 E CA 1.535 57.950 56.400 0.025 0.000 0.800 132 E CB -0.222 29.489 29.700 0.017 0.000 0.756 132 E HN 0.400 nan 8.360 nan 0.000 0.449 133 A N 0.270 123.123 122.820 0.056 0.000 1.898 133 A HA -0.105 4.215 4.320 0.000 0.000 0.216 133 A C 2.261 179.903 177.584 0.097 0.000 1.181 133 A CA 1.286 53.386 52.037 0.106 0.000 0.620 133 A CB -0.685 18.388 19.000 0.122 0.000 0.819 133 A HN 0.328 nan 8.150 nan 0.000 0.442 134 L N -1.018 120.246 121.223 0.069 0.000 2.156 134 L HA -0.116 4.224 4.340 0.000 0.000 0.208 134 L C 2.550 179.442 176.870 0.036 0.000 1.095 134 L CA 0.614 55.486 54.840 0.054 0.000 0.770 134 L CB -0.322 41.763 42.059 0.042 0.000 0.914 134 L HN 0.304 nan 8.230 nan 0.000 0.439 135 M N -0.494 119.125 119.600 0.032 0.000 2.446 135 M HA -0.156 4.324 4.480 0.000 0.000 0.263 135 M C 2.063 178.376 176.300 0.022 0.000 1.066 135 M CA 1.605 56.919 55.300 0.024 0.000 1.087 135 M CB -0.798 31.815 32.600 0.021 0.000 1.406 135 M HN 0.265 nan 8.290 nan 0.000 0.459 136 R N -1.876 118.641 120.500 0.029 0.000 2.206 136 R HA 0.085 4.425 4.340 0.000 0.000 0.198 136 R C 1.990 178.290 176.300 0.001 0.000 0.986 136 R CA 0.760 56.870 56.100 0.017 0.000 1.029 136 R CB -0.439 29.876 30.300 0.025 0.000 0.966 136 R HN 0.241 nan 8.270 nan 0.000 0.487 137 T N 1.443 116.001 114.554 0.008 0.000 2.649 137 T HA -0.163 4.187 4.350 0.000 0.000 0.268 137 T C 1.734 176.425 174.700 -0.015 0.000 1.036 137 T CA 1.452 63.543 62.100 -0.015 0.000 1.157 137 T CB -0.084 68.788 68.868 0.007 0.000 0.861 137 T HN 0.137 nan 8.240 nan 0.000 0.445 138 R N 0.865 121.365 120.500 -0.001 0.000 2.275 138 R HA 0.161 4.501 4.340 0.000 0.000 0.199 138 R C 2.192 178.492 176.300 -0.000 0.000 0.989 138 R CA 0.363 56.464 56.100 0.002 0.000 1.016 138 R CB -0.171 30.135 30.300 0.010 0.000 0.918 138 R HN 0.598 nan 8.270 nan 0.000 0.473 139 E N 0.593 120.790 120.200 -0.004 0.000 2.016 139 E HA -0.127 4.223 4.350 0.000 0.000 0.190 139 E C 1.846 178.432 176.600 -0.023 0.000 0.985 139 E CA 0.540 56.934 56.400 -0.010 0.000 0.802 139 E CB -0.102 29.592 29.700 -0.009 0.000 0.762 139 E HN -0.013 nan 8.360 nan 0.000 0.448 140 L N 2.131 123.333 121.223 -0.035 0.000 2.064 140 L HA -0.300 4.040 4.340 0.000 0.000 0.216 140 L C 2.203 179.044 176.870 -0.049 0.000 1.077 140 L CA 1.990 56.798 54.840 -0.053 0.000 0.766 140 L CB -0.409 41.607 42.059 -0.073 0.000 0.890 140 L HN 0.164 nan 8.230 nan 0.000 0.435 141 E N -0.688 119.492 120.200 -0.033 0.000 2.026 141 E HA -0.289 4.061 4.350 0.000 0.000 0.206 141 E C 1.922 178.511 176.600 -0.018 0.000 1.028 141 E CA 1.825 58.213 56.400 -0.021 0.000 0.845 141 E CB -0.048 29.648 29.700 -0.006 0.000 0.772 141 E HN 0.311 nan 8.360 nan 0.000 0.462 142 K N -0.160 120.237 120.400 -0.006 0.000 2.360 142 K HA -0.098 4.222 4.320 0.000 0.000 0.201 142 K C 1.978 178.569 176.600 -0.015 0.000 1.046 142 K CA 0.850 57.143 56.287 0.009 0.000 0.945 142 K CB 0.022 32.533 32.500 0.018 0.000 0.750 142 K HN 0.319 nan 8.250 nan 0.000 0.464 143 L N -0.967 120.229 121.223 -0.046 0.000 2.519 143 L HA 0.117 4.457 4.340 0.000 0.000 0.194 143 L C 2.310 179.109 176.870 -0.118 0.000 1.072 143 L CA 0.033 54.830 54.840 -0.072 0.000 0.845 143 L CB -0.247 41.779 42.059 -0.056 0.000 1.138 143 L HN 0.005 nan 8.230 nan 0.000 0.487 144 E N 0.807 120.941 120.200 -0.110 0.000 2.153 144 E HA -0.244 4.106 4.350 0.000 0.000 0.194 144 E C 1.784 178.282 176.600 -0.169 0.000 0.988 144 E CA 1.024 57.346 56.400 -0.129 0.000 0.811 144 E CB 0.126 29.767 29.700 -0.098 0.000 0.746 144 E HN 0.286 nan 8.360 nan 0.000 0.466 145 N N 0.204 118.799 118.700 -0.175 0.000 2.120 145 N HA -0.147 4.593 4.740 0.000 0.000 0.188 145 N C 1.790 176.994 175.510 -0.509 0.000 1.024 145 N CA 1.423 54.331 53.050 -0.238 0.000 0.852 145 N CB -0.272 38.128 38.487 -0.146 0.000 1.003 145 N HN 0.017 nan 8.380 nan 0.000 0.424 146 S N -0.828 114.503 115.700 -0.616 0.000 2.414 146 S HA 0.137 4.607 4.470 0.000 0.000 0.227 146 S C 1.480 175.905 174.600 -0.291 0.000 1.022 146 S CA 0.512 58.350 58.200 -0.604 0.000 0.958 146 S CB 0.129 63.159 63.200 -0.284 0.000 0.797 146 S HN 0.366 nan 8.310 nan 0.000 0.493 147 L N -0.067 120.996 121.223 -0.267 0.000 3.086 147 L HA 0.359 4.699 4.340 0.000 0.000 0.274 147 L C 1.974 178.693 176.870 -0.252 0.000 1.184 147 L CA 0.386 55.092 54.840 -0.223 0.000 1.002 147 L CB 0.099 42.063 42.059 -0.157 0.000 1.383 147 L HN 0.377 nan 8.230 nan 0.000 0.582 148 G N -0.040 108.574 108.800 -0.309 0.000 2.679 148 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 148 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 148 G C 1.248 175.963 174.900 -0.308 0.000 1.137 148 G CA 0.734 45.676 45.100 -0.263 0.000 0.787 148 G HN 0.426 nan 8.290 nan 0.000 0.534 149 G N -0.210 108.267 108.800 -0.539 0.000 3.284 149 G HA2 0.324 4.284 3.960 0.000 0.000 0.236 149 G HA3 0.324 4.284 3.960 0.000 0.000 0.236 149 G C 0.592 175.471 174.900 -0.035 0.000 1.158 149 G CA -0.029 44.847 45.100 -0.374 0.000 0.774 149 G HN 0.327 nan 8.290 nan 0.000 0.545 150 I N -1.103 119.431 120.570 -0.061 0.000 4.390 150 I HA 0.297 4.467 4.170 0.000 0.000 0.334 150 I C 1.618 177.717 176.117 -0.031 0.000 1.379 150 I CA -0.256 61.036 61.300 -0.013 0.000 1.197 150 I CB 0.210 38.144 38.000 -0.110 0.000 1.396 150 I HN -0.101 nan 8.210 nan 0.000 0.511 151 K N 1.050 121.436 120.400 -0.024 0.000 2.521 151 K HA -0.216 4.104 4.320 0.000 0.000 0.198 151 K C 1.103 177.698 176.600 -0.009 0.000 1.046 151 K CA 1.739 58.010 56.287 -0.027 0.000 0.931 151 K CB -0.218 32.267 32.500 -0.025 0.000 0.764 151 K HN 0.616 nan 8.250 nan 0.000 0.487 152 D N -0.498 119.903 120.400 0.002 0.000 2.716 152 D HA -0.093 4.547 4.640 0.000 0.000 0.273 152 D C 1.013 177.319 176.300 0.010 0.000 1.024 152 D CA -0.183 53.823 54.000 0.010 0.000 0.944 152 D CB -0.526 40.292 40.800 0.029 0.000 1.186 152 D HN -0.000 nan 8.370 nan 0.000 0.485 153 M N 1.522 121.099 119.600 -0.038 0.000 2.099 153 M HA -0.165 4.315 4.480 0.000 0.000 0.183 153 M C 0.599 176.982 176.300 0.138 0.000 0.574 153 M CA 0.700 55.968 55.300 -0.054 0.000 0.414 153 M CB -0.733 31.832 32.600 -0.059 0.000 0.994 153 M HN 0.334 nan 8.290 nan 0.000 0.925 154 G N 0.385 109.241 108.800 0.094 0.000 2.880 154 G HA2 0.400 4.360 3.960 0.000 0.000 0.209 154 G HA3 0.400 4.360 3.960 0.000 0.000 0.209 154 G C 0.491 175.547 174.900 0.261 0.000 1.157 154 G CA 0.523 45.742 45.100 0.198 0.000 0.779 154 G HN 0.771 nan 8.290 nan 0.000 0.539 155 G N -0.775 108.058 108.800 0.055 0.000 2.660 155 G HA2 0.475 4.435 3.960 0.000 0.000 0.294 155 G HA3 0.475 4.435 3.960 0.000 0.000 0.294 155 G C -1.418 173.111 174.900 -0.618 0.000 1.369 155 G CA -0.888 44.112 45.100 -0.167 0.000 0.912 155 G HN 0.172 nan 8.290 nan 0.000 0.479 156 L N 1.848 122.569 121.223 -0.837 0.000 2.477 156 L HA 0.361 4.701 4.340 0.000 0.000 0.272 156 L C -1.679 174.944 176.870 -0.412 0.000 1.157 156 L CA -0.951 53.425 54.840 -0.774 0.000 0.889 156 L CB 0.170 41.822 42.059 -0.678 0.000 1.158 156 L HN 0.231 nan 8.230 nan 0.000 0.473 157 P HA -0.031 nan 4.420 nan 0.000 0.266 157 P C -0.426 176.813 177.300 -0.102 0.000 1.180 157 P CA 0.289 63.269 63.100 -0.201 0.000 0.765 157 P CB 0.450 32.067 31.700 -0.139 0.000 0.806 158 D N 0.077 120.455 120.400 -0.036 0.000 2.392 158 D HA 0.252 4.892 4.640 0.000 0.000 0.206 158 D C 0.448 176.773 176.300 0.043 0.000 1.046 158 D CA 0.450 54.450 54.000 -0.000 0.000 0.865 158 D CB 0.642 41.450 40.800 0.013 0.000 0.969 158 D HN 0.398 nan 8.370 nan 0.000 0.509 159 A N 0.491 123.356 122.820 0.074 0.000 2.612 159 A HA 0.611 4.931 4.320 0.000 0.000 0.293 159 A C -2.002 175.669 177.584 0.145 0.000 1.075 159 A CA -0.564 51.548 52.037 0.126 0.000 0.680 159 A CB 1.723 20.831 19.000 0.180 0.000 1.279 159 A HN 0.057 nan 8.150 nan 0.000 0.411 160 L N 0.020 121.351 121.223 0.181 0.000 2.371 160 L HA 0.886 5.227 4.340 0.000 0.000 0.262 160 L C -1.631 175.382 176.870 0.239 0.000 1.006 160 L CA -0.504 54.443 54.840 0.179 0.000 0.818 160 L CB 2.021 44.158 42.059 0.130 0.000 1.354 160 L HN 0.759 nan 8.230 nan 0.000 0.415 161 F N 4.361 124.288 119.950 -0.038 0.000 2.499 161 F HA 0.715 5.242 4.527 0.000 0.000 0.333 161 F C -1.396 174.410 175.800 0.010 0.000 1.138 161 F CA -0.599 57.347 58.000 -0.089 0.000 0.945 161 F CB 1.617 40.330 39.000 -0.479 0.000 1.181 161 F HN 0.297 nan 8.300 nan 0.000 0.435 162 V N 8.253 128.087 119.914 -0.133 0.000 2.735 162 V HA 0.449 4.569 4.120 0.000 0.000 0.310 162 V C 0.086 176.113 176.094 -0.112 0.000 1.061 162 V CA -0.573 61.709 62.300 -0.030 0.000 0.913 162 V CB 2.065 33.870 31.823 -0.031 0.000 1.005 162 V HN 0.794 nan 8.190 nan 0.000 0.428 163 I N 1.104 121.691 120.570 0.027 0.000 3.939 163 I HA 0.525 4.695 4.170 0.000 0.000 0.313 163 I C 0.434 176.583 176.117 0.053 0.000 1.274 163 I CA 0.284 61.609 61.300 0.042 0.000 1.301 163 I CB 0.470 38.544 38.000 0.123 0.000 1.105 163 I HN 0.474 nan 8.210 nan 0.000 0.427 164 D N 1.096 121.535 120.400 0.066 0.000 2.575 164 D HA 0.603 5.243 4.640 0.000 0.000 0.236 164 D C -0.115 176.204 176.300 0.033 0.000 1.075 164 D CA -0.245 53.803 54.000 0.081 0.000 0.860 164 D CB 2.901 43.804 40.800 0.172 0.000 1.475 164 D HN 0.135 nan 8.370 nan 0.000 0.474 165 A N 2.214 125.041 122.820 0.012 0.000 2.419 165 A HA 0.092 4.412 4.320 0.000 0.000 0.233 165 A C 1.095 178.654 177.584 -0.042 0.000 1.217 165 A CA 0.105 52.129 52.037 -0.021 0.000 0.944 165 A CB 0.450 19.433 19.000 -0.028 0.000 1.025 165 A HN 0.488 nan 8.150 nan 0.000 0.524 166 D N -0.278 120.079 120.400 -0.072 0.000 2.232 166 D HA -0.024 4.616 4.640 0.000 0.000 0.220 166 D C 1.500 177.696 176.300 -0.173 0.000 0.982 166 D CA 1.272 55.161 54.000 -0.185 0.000 0.892 166 D CB -0.141 40.462 40.800 -0.328 0.000 1.040 166 D HN 0.541 nan 8.370 nan 0.000 0.463 167 H N -0.803 118.258 119.070 -0.015 0.000 2.462 167 H HA 0.101 4.657 4.556 0.000 0.000 0.292 167 H C 1.213 176.557 175.328 0.027 0.000 1.049 167 H CA 1.107 57.159 56.048 0.006 0.000 1.334 167 H CB 0.324 30.096 29.762 0.016 0.000 1.404 167 H HN 0.071 nan 8.280 nan 0.000 0.544 168 E N -0.621 119.653 120.200 0.123 0.000 2.474 168 E HA -0.044 4.306 4.350 0.000 0.000 0.194 168 E C 1.025 177.620 176.600 -0.008 0.000 1.041 168 E CA 0.272 56.690 56.400 0.031 0.000 0.874 168 E CB -0.084 29.606 29.700 -0.016 0.000 0.914 168 E HN 0.510 nan 8.360 nan 0.000 0.498 169 H N -0.424 118.596 119.070 -0.083 0.000 1.452 169 H HA -0.385 4.171 4.556 0.000 0.000 0.090 169 H C 1.787 177.048 175.328 -0.112 0.000 1.262 169 H CA 2.116 58.113 56.048 -0.084 0.000 1.901 169 H CB -1.077 28.656 29.762 -0.049 0.000 2.257 169 H HN 0.328 nan 8.280 nan 0.000 0.961 170 I N 1.366 121.787 120.570 -0.249 0.000 2.208 170 I HA -0.192 3.978 4.170 0.000 0.000 0.245 170 I C 2.815 178.771 176.117 -0.269 0.000 1.097 170 I CA 2.175 63.278 61.300 -0.328 0.000 1.363 170 I CB -0.959 36.893 38.000 -0.246 0.000 1.051 170 I HN 0.552 nan 8.210 nan 0.000 0.413 171 A N 0.670 123.173 122.820 -0.527 0.000 1.884 171 A HA -0.278 4.042 4.320 0.000 0.000 0.219 171 A C 2.183 179.486 177.584 -0.468 0.000 1.197 171 A CA 2.698 54.142 52.037 -0.989 0.000 0.637 171 A CB -1.303 16.838 19.000 -1.432 0.000 0.827 171 A HN 0.512 nan 8.150 nan 0.000 0.450 172 I N -0.299 120.104 120.570 -0.279 0.000 2.208 172 I HA -0.253 3.917 4.170 0.000 0.000 0.245 172 I C 2.376 178.435 176.117 -0.095 0.000 1.097 172 I CA 2.068 63.280 61.300 -0.147 0.000 1.363 172 I CB -0.358 37.584 38.000 -0.097 0.000 1.051 172 I HN 0.342 nan 8.210 nan 0.000 0.413 173 K N 0.616 120.968 120.400 -0.080 0.000 2.002 173 K HA -0.194 4.127 4.320 0.000 0.000 0.209 173 K C 2.173 178.759 176.600 -0.024 0.000 1.048 173 K CA 1.408 57.671 56.287 -0.041 0.000 0.930 173 K CB -0.046 32.433 32.500 -0.035 0.000 0.714 173 K HN 0.228 nan 8.250 nan 0.000 0.438 174 E N 0.334 120.528 120.200 -0.011 0.000 2.049 174 E HA -0.241 4.109 4.350 0.000 0.000 0.198 174 E C 2.000 178.631 176.600 0.052 0.000 1.007 174 E CA 1.389 57.827 56.400 0.063 0.000 0.809 174 E CB -0.332 29.487 29.700 0.198 0.000 0.749 174 E HN 0.428 nan 8.360 nan 0.000 0.450 175 A N 2.274 125.104 122.820 0.017 0.000 1.865 175 A HA -0.228 4.092 4.320 0.000 0.000 0.217 175 A C 1.953 179.534 177.584 -0.005 0.000 1.191 175 A CA 1.769 53.812 52.037 0.011 0.000 0.623 175 A CB -0.720 18.267 19.000 -0.023 0.000 0.826 175 A HN 0.229 nan 8.150 nan 0.000 0.444 176 N N -0.007 118.681 118.700 -0.021 0.000 2.289 176 N HA -0.167 4.573 4.740 0.000 0.000 0.184 176 N C 1.733 177.237 175.510 -0.009 0.000 1.016 176 N CA 1.108 54.145 53.050 -0.021 0.000 0.872 176 N CB -0.460 38.010 38.487 -0.028 0.000 0.973 176 N HN 0.698 nan 8.380 nan 0.000 0.433 177 N N 1.696 120.397 118.700 0.001 0.000 2.025 177 N HA -0.126 4.614 4.740 0.000 0.000 0.194 177 N C 1.570 177.087 175.510 0.010 0.000 1.044 177 N CA 1.030 54.085 53.050 0.009 0.000 0.851 177 N CB -0.071 38.427 38.487 0.019 0.000 1.036 177 N HN 0.176 nan 8.380 nan 0.000 0.422 178 L N -0.466 120.766 121.223 0.015 0.000 2.509 178 L HA 0.206 4.546 4.340 0.000 0.000 0.222 178 L C 1.031 177.904 176.870 0.004 0.000 1.123 178 L CA 0.451 55.299 54.840 0.014 0.000 0.856 178 L CB 0.095 42.166 42.059 0.021 0.000 0.985 178 L HN 0.454 nan 8.230 nan 0.000 0.456 179 G N 1.233 110.032 108.800 -0.001 0.000 2.270 179 G HA2 -0.214 3.746 3.960 0.000 0.000 0.224 179 G HA3 -0.214 3.746 3.960 0.000 0.000 0.224 179 G C -0.067 174.827 174.900 -0.011 0.000 1.079 179 G CA -0.486 44.608 45.100 -0.009 0.000 0.807 179 G HN 0.201 nan 8.290 nan 0.000 0.492 180 I N 0.976 121.541 120.570 -0.007 0.000 2.440 180 I HA 0.294 4.464 4.170 0.000 0.000 0.294 180 I C -1.647 174.454 176.117 -0.026 0.000 0.995 180 I CA -2.432 58.867 61.300 -0.001 0.000 1.306 180 I CB 1.317 39.331 38.000 0.023 0.000 1.407 180 I HN -0.072 nan 8.210 nan 0.000 0.501 181 P HA 0.108 nan 4.420 nan 0.000 0.267 181 P C -0.938 176.287 177.300 -0.125 0.000 1.205 181 P CA 0.002 63.034 63.100 -0.113 0.000 0.765 181 P CB 0.580 32.222 31.700 -0.098 0.000 0.828 182 V N 4.899 124.667 119.914 -0.243 0.000 2.525 182 V HA 0.365 4.485 4.120 0.000 0.000 0.299 182 V C -0.553 175.407 176.094 -0.223 0.000 1.034 182 V CA -0.362 61.862 62.300 -0.126 0.000 0.863 182 V CB 1.028 32.792 31.823 -0.099 0.000 0.999 182 V HN 0.327 nan 8.190 nan 0.000 0.423 183 F N 3.480 123.389 119.950 -0.070 0.000 2.361 183 F HA 0.760 5.287 4.527 0.000 0.000 0.364 183 F C 0.513 176.116 175.800 -0.328 0.000 1.117 183 F CA -0.439 57.475 58.000 -0.144 0.000 1.071 183 F CB 1.671 40.586 39.000 -0.143 0.000 1.188 183 F HN 0.540 nan 8.300 nan 0.000 0.464 184 A N 5.164 127.932 122.820 -0.088 0.000 2.411 184 A HA 0.523 4.843 4.320 0.000 0.000 0.285 184 A C -1.066 176.416 177.584 -0.171 0.000 1.129 184 A CA -0.570 51.374 52.037 -0.155 0.000 0.736 184 A CB 0.794 19.727 19.000 -0.112 0.000 1.186 184 A HN 0.667 nan 8.150 nan 0.000 0.445 185 I N 5.188 125.647 120.570 -0.184 0.000 2.337 185 I HA 0.498 4.668 4.170 0.000 0.000 0.291 185 I C -0.507 175.533 176.117 -0.129 0.000 1.046 185 I CA 0.009 61.202 61.300 -0.180 0.000 1.324 185 I CB 0.758 38.678 38.000 -0.133 0.000 1.409 185 I HN 0.517 nan 8.210 nan 0.000 0.494 186 V N 5.512 125.341 119.914 -0.142 0.000 2.735 186 V HA 0.655 4.775 4.120 0.000 0.000 0.310 186 V C -0.438 175.619 176.094 -0.061 0.000 1.061 186 V CA -0.877 61.371 62.300 -0.086 0.000 0.913 186 V CB 2.196 33.962 31.823 -0.095 0.000 1.005 186 V HN 0.658 nan 8.190 nan 0.000 0.428 187 D N 1.643 122.040 120.400 -0.005 0.000 2.588 187 D HA 0.340 4.980 4.640 0.000 0.000 0.268 187 D C 1.322 177.633 176.300 0.017 0.000 1.176 187 D CA 0.433 54.447 54.000 0.024 0.000 1.080 187 D CB 2.556 43.409 40.800 0.088 0.000 1.186 187 D HN 0.871 nan 8.370 nan 0.000 0.619 188 T N -1.380 113.159 114.554 -0.026 0.000 2.929 188 T HA -0.173 4.177 4.350 0.000 0.000 0.271 188 T C 1.198 175.960 174.700 0.103 0.000 1.085 188 T CA 0.950 62.977 62.100 -0.122 0.000 1.125 188 T CB -0.268 68.317 68.868 -0.471 0.000 0.874 188 T HN 0.362 nan 8.240 nan 0.000 0.494 189 N N 1.228 120.005 118.700 0.128 0.000 2.521 189 N HA 0.089 4.829 4.740 0.000 0.000 0.188 189 N C 0.685 176.253 175.510 0.097 0.000 1.146 189 N CA 0.109 53.246 53.050 0.146 0.000 0.893 189 N CB -0.399 38.166 38.487 0.130 0.000 0.975 189 N HN 0.386 nan 8.380 nan 0.000 0.451 190 S N -0.001 115.748 115.700 0.081 0.000 2.634 190 S HA 0.093 4.563 4.470 0.000 0.000 0.261 190 S C -0.639 173.994 174.600 0.054 0.000 1.271 190 S CA -0.485 57.744 58.200 0.047 0.000 0.985 190 S CB 0.442 63.657 63.200 0.026 0.000 0.968 190 S HN 0.358 nan 8.310 nan 0.000 0.568 191 D N 0.695 121.111 120.400 0.027 0.000 2.460 191 D HA 0.456 5.096 4.640 0.000 0.000 0.268 191 D C -1.910 174.400 176.300 0.016 0.000 1.153 191 D CA -1.938 52.079 54.000 0.028 0.000 0.929 191 D CB 1.038 41.844 40.800 0.010 0.000 1.015 191 D HN 0.144 nan 8.370 nan 0.000 0.502 192 P HA -0.050 nan 4.420 nan 0.000 0.220 192 P C 0.754 178.049 177.300 -0.008 0.000 1.148 192 P CA 0.499 63.600 63.100 0.002 0.000 0.803 192 P CB 0.320 32.056 31.700 0.060 0.000 0.782 193 D N -0.694 119.717 120.400 0.019 0.000 2.357 193 D HA -0.094 4.547 4.640 0.000 0.000 0.216 193 D C 1.731 178.016 176.300 -0.025 0.000 0.973 193 D CA 1.306 55.306 54.000 -0.001 0.000 0.912 193 D CB -0.544 40.262 40.800 0.011 0.000 0.900 193 D HN 0.253 nan 8.370 nan 0.000 0.501 194 G N 0.265 109.045 108.800 -0.033 0.000 3.434 194 G HA2 0.300 4.260 3.960 0.000 0.000 0.258 194 G HA3 0.300 4.260 3.960 0.000 0.000 0.258 194 G C 0.498 175.359 174.900 -0.066 0.000 1.128 194 G CA 0.094 45.168 45.100 -0.044 0.000 0.792 194 G HN 0.214 nan 8.290 nan 0.000 0.539 195 V N -3.815 116.049 119.914 -0.083 0.000 3.141 195 V HA 0.659 4.779 4.120 0.000 0.000 0.312 195 V C -0.026 175.980 176.094 -0.147 0.000 1.157 195 V CA -0.829 61.404 62.300 -0.113 0.000 1.041 195 V CB 1.953 33.709 31.823 -0.113 0.000 1.071 195 V HN -0.003 nan 8.190 nan 0.000 0.441 196 D N 0.096 120.378 120.400 -0.198 0.000 2.324 196 D HA 0.286 4.926 4.640 0.000 0.000 0.212 196 D C -0.514 175.597 176.300 -0.315 0.000 0.984 196 D CA 1.085 54.928 54.000 -0.263 0.000 0.885 196 D CB 0.276 40.892 40.800 -0.307 0.000 0.996 196 D HN 0.422 nan 8.370 nan 0.000 0.505 197 F N 1.065 120.798 119.950 -0.362 0.000 2.553 197 F HA 0.288 4.815 4.527 0.000 0.000 0.335 197 F C -0.345 175.330 175.800 -0.209 0.000 1.148 197 F CA -1.457 56.399 58.000 -0.240 0.000 0.963 197 F CB 1.446 40.349 39.000 -0.162 0.000 1.217 197 F HN -0.307 nan 8.300 nan 0.000 0.441 198 V N 2.145 122.024 119.914 -0.058 0.000 2.686 198 V HA 0.509 4.629 4.120 0.000 0.000 0.295 198 V C -0.114 175.890 176.094 -0.150 0.000 1.057 198 V CA -0.562 61.635 62.300 -0.172 0.000 1.012 198 V CB 1.416 33.004 31.823 -0.391 0.000 1.006 198 V HN 0.519 nan 8.190 nan 0.000 0.477 199 I N 4.473 124.910 120.570 -0.222 0.000 2.621 199 I HA 0.410 4.580 4.170 0.000 0.000 0.276 199 I C -2.493 173.471 176.117 -0.255 0.000 1.118 199 I CA -1.830 59.303 61.300 -0.279 0.000 1.159 199 I CB 0.964 38.640 38.000 -0.540 0.000 1.357 199 I HN 0.464 nan 8.210 nan 0.000 0.513 200 P HA 0.321 nan 4.420 nan 0.000 0.263 200 P C 0.285 177.475 177.300 -0.182 0.000 1.195 200 P CA 0.135 63.130 63.100 -0.174 0.000 0.762 200 P CB 0.798 32.429 31.700 -0.116 0.000 0.799 201 G N 2.122 110.803 108.800 -0.199 0.000 2.411 201 G HA2 0.152 4.112 3.960 0.000 0.000 0.295 201 G HA3 0.152 4.112 3.960 0.000 0.000 0.295 201 G C -1.240 173.596 174.900 -0.107 0.000 1.542 201 G CA -0.922 43.973 45.100 -0.341 0.000 0.814 201 G HN 0.474 nan 8.290 nan 0.000 0.557 202 N N 0.843 119.548 118.700 0.008 0.000 2.386 202 N HA -0.028 4.712 4.740 0.000 0.000 0.273 202 N C 1.695 177.223 175.510 0.031 0.000 1.331 202 N CA 0.825 53.921 53.050 0.076 0.000 0.891 202 N CB 0.662 39.214 38.487 0.109 0.000 1.139 202 N HN 0.647 nan 8.380 nan 0.000 0.487 203 D N 2.568 123.017 120.400 0.082 0.000 2.192 203 D HA -0.278 4.362 4.640 0.000 0.000 0.189 203 D C -0.116 176.219 176.300 0.059 0.000 1.007 203 D CA 1.681 55.739 54.000 0.096 0.000 0.859 203 D CB 0.144 41.065 40.800 0.203 0.000 0.936 203 D HN 0.634 nan 8.370 nan 0.000 0.447 204 D N -1.719 118.675 120.400 -0.010 0.000 2.579 204 D HA 0.556 5.196 4.640 0.000 0.000 0.257 204 D C -1.064 175.198 176.300 -0.064 0.000 1.176 204 D CA 0.926 54.916 54.000 -0.017 0.000 0.914 204 D CB 1.736 42.548 40.800 0.020 0.000 1.431 204 D HN 0.452 nan 8.370 nan 0.000 0.454 205 A N -0.216 122.593 122.820 -0.018 0.000 5.551 205 A HA -0.169 4.151 4.320 0.000 0.000 0.463 205 A C 1.380 178.973 177.584 0.015 0.000 1.540 205 A CA 0.519 52.553 52.037 -0.006 0.000 0.523 205 A CB -1.875 17.108 19.000 -0.028 0.000 2.585 205 A HN 1.033 nan 8.150 nan 0.000 0.451 206 I N -2.065 118.515 120.570 0.016 0.000 2.439 206 I HA -0.084 4.086 4.170 0.000 0.000 0.251 206 I C 2.123 178.262 176.117 0.036 0.000 1.139 206 I CA 1.986 63.301 61.300 0.024 0.000 1.438 206 I CB -0.379 37.628 38.000 0.012 0.000 1.085 206 I HN 0.809 nan 8.210 nan 0.000 0.427 207 R N 2.062 122.582 120.500 0.033 0.000 2.073 207 R HA -0.129 4.211 4.340 0.000 0.000 0.234 207 R C 2.392 178.733 176.300 0.069 0.000 1.134 207 R CA 1.668 57.791 56.100 0.038 0.000 0.952 207 R CB -0.446 29.871 30.300 0.028 0.000 0.850 207 R HN 0.460 nan 8.270 nan 0.000 0.433 208 A N 0.998 123.873 122.820 0.092 0.000 1.849 208 A HA -0.194 4.126 4.320 0.000 0.000 0.217 208 A C 2.317 180.037 177.584 0.227 0.000 1.202 208 A CA 2.388 54.525 52.037 0.166 0.000 0.629 208 A CB -1.118 17.950 19.000 0.114 0.000 0.834 208 A HN 0.403 nan 8.150 nan 0.000 0.447 209 V N -2.842 117.184 119.914 0.187 0.000 2.809 209 V HA -0.099 4.021 4.120 0.000 0.000 0.256 209 V C 2.070 178.286 176.094 0.202 0.000 1.080 209 V CA 2.417 64.863 62.300 0.243 0.000 1.102 209 V CB -1.678 30.270 31.823 0.207 0.000 0.705 209 V HN 0.447 nan 8.190 nan 0.000 0.475 210 T N 1.851 116.483 114.554 0.129 0.000 2.665 210 T HA -0.137 4.213 4.350 0.000 0.000 0.268 210 T C 1.814 176.594 174.700 0.134 0.000 1.035 210 T CA 2.426 64.580 62.100 0.090 0.000 1.151 210 T CB -0.474 68.422 68.868 0.045 0.000 0.862 210 T HN 0.488 nan 8.240 nan 0.000 0.438 211 L N -0.588 120.740 121.223 0.174 0.000 2.291 211 L HA -0.027 4.313 4.340 0.000 0.000 0.214 211 L C 2.344 179.448 176.870 0.390 0.000 1.120 211 L CA 0.912 55.858 54.840 0.176 0.000 0.799 211 L CB -0.366 41.740 42.059 0.078 0.000 0.925 211 L HN 0.262 nan 8.230 nan 0.000 0.446 212 Y N 0.307 120.795 120.300 0.313 0.000 2.301 212 Y HA 0.037 4.587 4.550 0.000 0.000 0.295 212 Y C 2.126 178.131 175.900 0.175 0.000 1.126 212 Y CA 0.670 58.975 58.100 0.343 0.000 1.154 212 Y CB -0.309 38.326 38.460 0.291 0.000 1.075 212 Y HN -0.036 nan 8.280 nan 0.000 0.534 213 L N 0.055 121.340 121.223 0.103 0.000 2.349 213 L HA -0.150 4.190 4.340 0.000 0.000 0.220 213 L C 2.482 179.303 176.870 -0.082 0.000 1.130 213 L CA 1.002 55.782 54.840 -0.100 0.000 0.791 213 L CB -1.042 40.954 42.059 -0.105 0.000 0.918 213 L HN 0.323 nan 8.230 nan 0.000 0.444 214 G N 0.014 108.812 108.800 -0.003 0.000 2.552 214 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 214 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 214 G C 1.727 176.607 174.900 -0.034 0.000 1.240 214 G CA 0.774 45.863 45.100 -0.018 0.000 0.796 214 G HN 0.450 nan 8.290 nan 0.000 0.568 215 A N -0.318 122.511 122.820 0.015 0.000 2.076 215 A HA 0.099 4.419 4.320 0.000 0.000 0.220 215 A C 2.553 180.093 177.584 -0.073 0.000 1.160 215 A CA 1.921 53.960 52.037 0.003 0.000 0.653 215 A CB -0.425 18.624 19.000 0.081 0.000 0.801 215 A HN 0.298 nan 8.150 nan 0.000 0.455 216 V N -0.286 119.536 119.914 -0.153 0.000 2.239 216 V HA -0.197 3.923 4.120 0.000 0.000 0.242 216 V C 3.016 179.013 176.094 -0.162 0.000 1.038 216 V CA 1.774 63.929 62.300 -0.242 0.000 1.002 216 V CB -1.501 30.076 31.823 -0.410 0.000 0.641 216 V HN 0.570 nan 8.190 nan 0.000 0.449 217 A N 0.135 122.859 122.820 -0.159 0.000 2.042 217 A HA -0.242 4.078 4.320 0.000 0.000 0.222 217 A C 2.353 179.870 177.584 -0.113 0.000 1.167 217 A CA 2.510 54.456 52.037 -0.151 0.000 0.649 217 A CB -0.820 18.067 19.000 -0.188 0.000 0.809 217 A HN 0.646 nan 8.150 nan 0.000 0.457 218 A N -1.703 121.063 122.820 -0.091 0.000 1.835 218 A HA -0.114 4.206 4.320 0.000 0.000 0.215 218 A C 2.394 179.937 177.584 -0.068 0.000 1.199 218 A CA 2.354 54.350 52.037 -0.068 0.000 0.615 218 A CB -1.371 17.599 19.000 -0.049 0.000 0.838 218 A HN 0.442 nan 8.150 nan 0.000 0.444 219 T N -0.266 114.241 114.554 -0.078 0.000 2.915 219 T HA -0.068 4.282 4.350 0.000 0.000 0.269 219 T C 1.618 176.274 174.700 -0.074 0.000 1.071 219 T CA 1.789 63.845 62.100 -0.074 0.000 1.132 219 T CB -0.620 68.193 68.868 -0.090 0.000 0.878 219 T HN 0.576 nan 8.240 nan 0.000 0.479 220 V N 0.546 120.409 119.914 -0.084 0.000 3.510 220 V HA 0.183 4.303 4.120 0.000 0.000 0.270 220 V C 1.892 177.951 176.094 -0.058 0.000 1.201 220 V CA 1.165 63.424 62.300 -0.069 0.000 1.166 220 V CB -0.974 30.813 31.823 -0.060 0.000 0.825 220 V HN 0.597 nan 8.190 nan 0.000 0.484 221 R N 1.574 122.038 120.500 -0.059 0.000 2.306 221 R HA 0.204 4.544 4.340 0.000 0.000 0.183 221 R C 2.025 178.302 176.300 -0.039 0.000 0.937 221 R CA 0.632 56.701 56.100 -0.052 0.000 1.118 221 R CB -0.615 29.648 30.300 -0.062 0.000 1.224 221 R HN 0.540 nan 8.270 nan 0.000 0.597 222 E N 1.456 121.632 120.200 -0.039 0.000 2.274 222 E HA -0.015 4.335 4.350 0.000 0.000 0.194 222 E C 1.725 178.311 176.600 -0.023 0.000 0.996 222 E CA 1.085 57.468 56.400 -0.028 0.000 0.840 222 E CB -0.157 29.527 29.700 -0.026 0.000 0.772 222 E HN 0.483 nan 8.360 nan 0.000 0.491 223 G N 1.316 110.100 108.800 -0.027 0.000 2.679 223 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 223 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 223 G C 1.515 176.407 174.900 -0.013 0.000 1.137 223 G CA -0.193 44.895 45.100 -0.020 0.000 0.787 223 G HN 0.013 nan 8.290 nan 0.000 0.534 224 R N 0.899 121.390 120.500 -0.015 0.000 2.170 224 R HA -0.027 4.313 4.340 0.000 0.000 0.242 224 R C 1.189 177.487 176.300 -0.003 0.000 1.145 224 R CA 0.518 56.614 56.100 -0.008 0.000 0.984 224 R CB -0.607 29.686 30.300 -0.012 0.000 0.869 224 R HN 0.350 nan 8.270 nan 0.000 0.455 225 S N 0.000 115.697 115.700 -0.004 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 225 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517