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 1qo5_1_B DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVHTGSS 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 0.000 177.741 177.584 0.262 0.000 1.274 1 A CA 0.000 52.139 52.037 0.170 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 H N -1.230 117.966 119.070 0.210 0.000 3.051 2 H HA 0.254 4.851 4.556 0.069 0.000 0.218 2 H C 1.699 177.083 175.328 0.095 0.000 0.898 2 H CA 0.629 56.773 56.048 0.159 0.000 0.989 2 H CB 0.196 30.035 29.762 0.129 0.000 1.343 2 H HN 0.502 nan 8.280 nan 0.000 0.499 3 R N 0.290 120.954 120.500 0.273 0.000 1.730 3 R HA 0.146 4.530 4.340 0.074 0.000 0.132 3 R C 0.036 176.283 176.300 -0.088 0.000 2.109 3 R CA 0.110 56.178 56.100 -0.055 0.000 1.772 3 R CB -1.001 29.105 30.300 -0.323 0.000 1.311 3 R HN 0.073 nan 8.270 nan 0.000 0.482 4 F N 4.129 124.061 119.950 -0.031 0.000 2.494 4 F HA -0.117 4.402 4.527 -0.013 0.000 0.177 4 F C -1.645 174.080 175.800 -0.126 0.000 1.046 4 F CA -0.413 57.548 58.000 -0.066 0.000 0.829 4 F CB -1.484 37.479 39.000 -0.062 0.000 0.706 4 F HN 0.279 nan 8.300 nan 0.000 0.834 5 P HA 0.164 nan 4.420 nan 0.000 0.268 5 P C 0.645 177.913 177.300 -0.054 0.000 1.204 5 P CA 0.553 63.609 63.100 -0.073 0.000 0.768 5 P CB 1.447 33.102 31.700 -0.075 0.000 0.842 6 A N 4.977 127.747 122.820 -0.083 0.000 1.849 6 A HA -0.088 4.276 4.320 0.074 0.000 0.217 6 A C 1.177 178.733 177.584 -0.047 0.000 1.202 6 A CA 1.448 53.456 52.037 -0.047 0.000 0.629 6 A CB -1.008 17.988 19.000 -0.006 0.000 0.834 6 A HN 0.640 nan 8.150 nan 0.000 0.447 7 L N -2.425 118.750 121.223 -0.079 0.000 2.309 7 L HA 0.553 4.938 4.340 0.074 0.000 0.261 7 L C 0.177 176.972 176.870 -0.124 0.000 1.021 7 L CA -0.668 54.108 54.840 -0.106 0.000 0.823 7 L CB 1.920 43.883 42.059 -0.160 0.000 1.366 7 L HN 0.242 nan 8.230 nan 0.000 0.423 8 T N -3.046 111.442 114.554 -0.110 0.000 2.849 8 T HA 0.201 4.596 4.350 0.074 0.000 0.284 8 T C 0.754 175.375 174.700 -0.132 0.000 1.004 8 T CA -0.351 61.689 62.100 -0.099 0.000 1.021 8 T CB 1.503 70.329 68.868 -0.070 0.000 1.013 8 T HN 0.637 nan 8.240 nan 0.000 0.527 9 Q N 0.525 120.265 119.800 -0.100 0.000 2.062 9 Q HA -0.174 4.210 4.340 0.074 0.000 0.209 9 Q C 2.235 178.180 176.000 -0.092 0.000 0.996 9 Q CA 2.380 58.125 55.803 -0.096 0.000 0.859 9 Q CB -0.545 28.160 28.738 -0.055 0.000 0.920 9 Q HN 0.913 nan 8.270 nan 0.000 0.415 10 E N -0.363 119.798 120.200 -0.066 0.000 2.160 10 E HA -0.238 4.157 4.350 0.074 0.000 0.195 10 E C 2.013 178.575 176.600 -0.063 0.000 0.991 10 E CA 1.339 57.709 56.400 -0.051 0.000 0.810 10 E CB -0.052 29.625 29.700 -0.038 0.000 0.742 10 E HN 0.456 nan 8.360 nan 0.000 0.466 11 Q N 0.435 120.179 119.800 -0.094 0.000 2.119 11 Q HA -0.132 4.252 4.340 0.074 0.000 0.201 11 Q C 1.934 177.864 176.000 -0.117 0.000 0.972 11 Q CA 1.020 56.767 55.803 -0.093 0.000 0.847 11 Q CB -0.066 28.610 28.738 -0.103 0.000 0.903 11 Q HN 0.200 nan 8.270 nan 0.000 0.433 12 K N 1.173 121.429 120.400 -0.240 0.000 2.002 12 K HA -0.182 4.182 4.320 0.074 0.000 0.209 12 K C 2.123 178.704 176.600 -0.031 0.000 1.048 12 K CA 1.346 57.404 56.287 -0.382 0.000 0.930 12 K CB -0.133 31.973 32.500 -0.657 0.000 0.714 12 K HN 0.023 nan 8.250 nan 0.000 0.438 13 K N 1.638 122.020 120.400 -0.031 0.000 2.032 13 K HA -0.253 4.111 4.320 0.074 0.000 0.209 13 K C 2.152 178.776 176.600 0.040 0.000 1.048 13 K CA 1.865 58.169 56.287 0.028 0.000 0.927 13 K CB -0.052 32.452 32.500 0.007 0.000 0.712 13 K HN 0.148 nan 8.250 nan 0.000 0.441 14 E N 0.522 120.730 120.200 0.015 0.000 2.033 14 E HA -0.246 4.148 4.350 0.074 0.000 0.199 14 E C 2.111 178.744 176.600 0.054 0.000 1.011 14 E CA 1.794 58.210 56.400 0.027 0.000 0.815 14 E CB -0.161 29.548 29.700 0.016 0.000 0.755 14 E HN 0.389 nan 8.360 nan 0.000 0.451 15 L N 0.508 121.773 121.223 0.069 0.000 2.131 15 L HA -0.167 4.218 4.340 0.074 0.000 0.210 15 L C 2.814 179.757 176.870 0.121 0.000 1.092 15 L CA 1.202 56.106 54.840 0.107 0.000 0.759 15 L CB -0.369 41.781 42.059 0.150 0.000 0.903 15 L HN 0.195 nan 8.230 nan 0.000 0.435 16 S N -0.171 115.638 115.700 0.181 0.000 2.382 16 S HA -0.224 4.290 4.470 0.074 0.000 0.228 16 S C 1.788 176.422 174.600 0.057 0.000 1.027 16 S CA 1.594 59.873 58.200 0.131 0.000 0.991 16 S CB -0.114 63.199 63.200 0.188 0.000 0.823 16 S HN 0.484 nan 8.310 nan 0.000 0.469 17 E N 0.673 120.906 120.200 0.056 0.000 2.031 17 E HA -0.111 4.283 4.350 0.074 0.000 0.193 17 E C 2.095 178.706 176.600 0.019 0.000 0.994 17 E CA 1.641 58.059 56.400 0.030 0.000 0.800 17 E CB -0.399 29.318 29.700 0.027 0.000 0.752 17 E HN 0.577 nan 8.360 nan 0.000 0.447 18 I N 1.532 122.120 120.570 0.031 0.000 2.145 18 I HA -0.363 3.851 4.170 0.074 0.000 0.244 18 I C 2.589 178.693 176.117 -0.021 0.000 1.075 18 I CA 1.337 62.651 61.300 0.023 0.000 1.332 18 I CB -0.443 37.591 38.000 0.056 0.000 1.033 18 I HN 0.117 nan 8.210 nan 0.000 0.410 19 A N 0.093 122.903 122.820 -0.015 0.000 1.883 19 A HA -0.273 4.091 4.320 0.074 0.000 0.217 19 A C 2.242 179.778 177.584 -0.080 0.000 1.186 19 A CA 1.807 53.806 52.037 -0.064 0.000 0.624 19 A CB -0.683 18.292 19.000 -0.042 0.000 0.822 19 A HN 0.542 nan 8.150 nan 0.000 0.444 20 Q N -0.087 119.685 119.800 -0.046 0.000 2.378 20 Q HA -0.069 4.315 4.340 0.074 0.000 0.205 20 Q C 2.226 178.194 176.000 -0.052 0.000 0.954 20 Q CA 1.135 56.909 55.803 -0.047 0.000 0.901 20 Q CB -0.159 28.564 28.738 -0.024 0.000 0.981 20 Q HN 0.840 nan 8.270 nan 0.000 0.483 21 S N 0.428 116.099 115.700 -0.047 0.000 2.406 21 S HA -0.074 4.440 4.470 0.074 0.000 0.228 21 S C 1.704 176.263 174.600 -0.068 0.000 1.020 21 S CA 0.637 58.813 58.200 -0.041 0.000 0.965 21 S CB -0.117 63.072 63.200 -0.018 0.000 0.798 21 S HN 0.320 nan 8.310 nan 0.000 0.488 22 I N 1.789 122.291 120.570 -0.113 0.000 3.684 22 I HA 0.090 4.304 4.170 0.074 0.000 0.304 22 I C 0.666 176.679 176.117 -0.172 0.000 1.278 22 I CA 0.265 61.471 61.300 -0.156 0.000 1.272 22 I CB 0.630 38.464 38.000 -0.276 0.000 1.029 22 I HN 0.357 nan 8.210 nan 0.000 0.458 23 V N -2.935 116.896 119.914 -0.140 0.000 3.017 23 V HA 0.497 4.661 4.120 0.074 0.000 0.354 23 V C 1.609 177.650 176.094 -0.089 0.000 1.389 23 V CA 0.062 62.269 62.300 -0.156 0.000 1.163 23 V CB -0.301 31.424 31.823 -0.164 0.000 1.178 23 V HN 0.100 nan 8.190 nan 0.000 0.547 24 A N 1.942 124.721 122.820 -0.069 0.000 1.917 24 A HA -0.098 4.266 4.320 0.074 0.000 0.219 24 A C 0.919 178.489 177.584 -0.023 0.000 1.182 24 A CA 2.282 54.296 52.037 -0.038 0.000 0.633 24 A CB -0.474 18.510 19.000 -0.027 0.000 0.819 24 A HN 0.802 nan 8.150 nan 0.000 0.448 25 N N -3.008 115.681 118.700 -0.019 0.000 2.732 25 N HA 0.452 5.236 4.740 0.074 0.000 0.247 25 N C 0.216 175.736 175.510 0.018 0.000 1.305 25 N CA 0.316 53.368 53.050 0.003 0.000 0.762 25 N CB 1.062 39.553 38.487 0.007 0.000 1.361 25 N HN 0.547 nan 8.380 nan 0.000 0.545 26 G N 0.552 109.366 108.800 0.023 0.000 2.189 26 G HA2 -0.374 3.630 3.960 0.074 0.000 0.267 26 G HA3 -0.374 3.630 3.960 0.074 0.000 0.267 26 G C 0.049 174.984 174.900 0.059 0.000 0.975 26 G CA 0.628 45.764 45.100 0.059 0.000 0.644 26 G HN 0.487 nan 8.290 nan 0.000 0.537 27 K N 0.100 120.487 120.400 -0.023 0.000 2.127 27 K HA 0.686 5.050 4.320 0.074 0.000 0.240 27 K C 0.769 177.156 176.600 -0.355 0.000 1.024 27 K CA -0.249 56.009 56.287 -0.048 0.000 0.918 27 K CB 1.278 33.747 32.500 -0.051 0.000 1.108 27 K HN 0.395 nan 8.250 nan 0.000 0.485 28 G N -0.032 108.401 108.800 -0.611 0.000 3.021 28 G HA2 0.622 4.627 3.960 0.074 0.000 0.290 28 G HA3 0.622 4.627 3.960 0.074 0.000 0.290 28 G C -1.274 173.169 174.900 -0.761 0.000 1.291 28 G CA -0.884 43.254 45.100 -1.603 0.000 0.834 28 G HN 0.437 nan 8.290 nan 0.000 0.564 29 I N 0.493 120.649 120.570 -0.690 0.000 2.436 29 I HA 0.344 4.559 4.170 0.074 0.000 0.289 29 I C -1.131 175.091 176.117 0.175 0.000 1.010 29 I CA -0.692 60.528 61.300 -0.133 0.000 1.098 29 I CB 2.182 40.086 38.000 -0.159 0.000 1.266 29 I HN 0.285 nan 8.210 nan 0.000 0.434 30 L N 7.169 128.532 121.223 0.233 0.000 2.257 30 L HA 0.661 5.045 4.340 0.074 0.000 0.290 30 L C 0.033 177.031 176.870 0.214 0.000 1.044 30 L CA -0.019 54.997 54.840 0.294 0.000 0.810 30 L CB 1.140 43.390 42.059 0.318 0.000 1.193 30 L HN 0.664 nan 8.230 nan 0.000 0.425 31 A N 4.852 127.798 122.820 0.210 0.000 2.582 31 A HA 0.696 5.060 4.320 0.074 0.000 0.336 31 A C 0.609 178.265 177.584 0.120 0.000 1.445 31 A CA 0.105 52.239 52.037 0.162 0.000 0.997 31 A CB 0.115 19.212 19.000 0.162 0.000 1.148 31 A HN 1.042 nan 8.150 nan 0.000 0.514 32 A N 2.348 125.238 122.820 0.117 0.000 2.500 32 A HA 0.285 4.649 4.320 0.074 0.000 0.267 32 A C 0.725 178.363 177.584 0.091 0.000 1.290 32 A CA 0.388 52.484 52.037 0.099 0.000 0.928 32 A CB -0.099 18.999 19.000 0.163 0.000 1.066 32 A HN 0.701 nan 8.150 nan 0.000 0.516 33 D N 0.110 120.560 120.400 0.083 0.000 2.352 33 D HA 0.063 4.747 4.640 0.074 0.000 0.236 33 D C -0.254 176.045 176.300 -0.002 0.000 1.148 33 D CA -0.117 53.947 54.000 0.106 0.000 0.844 33 D CB -0.319 40.546 40.800 0.108 0.000 0.933 33 D HN 0.364 nan 8.370 nan 0.000 0.507 34 E N 0.727 120.885 120.200 -0.069 0.000 2.459 34 E HA 0.131 4.526 4.350 0.074 0.000 0.264 34 E C 0.676 176.983 176.600 -0.489 0.000 1.055 34 E CA 0.036 56.319 56.400 -0.196 0.000 0.957 34 E CB 0.427 30.031 29.700 -0.160 0.000 0.952 34 E HN 0.321 nan 8.360 nan 0.000 0.448 35 S N 0.438 115.765 115.700 -0.622 0.000 2.707 35 S HA 0.224 4.738 4.470 0.074 0.000 0.276 35 S C 1.163 175.383 174.600 -0.633 0.000 1.179 35 S CA -0.809 56.744 58.200 -1.078 0.000 0.992 35 S CB 1.065 63.918 63.200 -0.577 0.000 1.030 35 S HN 0.262 nan 8.310 nan 0.000 0.554 36 V N 1.618 121.234 119.914 -0.497 0.000 2.231 36 V HA -0.145 4.019 4.120 0.074 0.000 0.248 36 V C 2.764 178.778 176.094 -0.132 0.000 1.054 36 V CA 2.622 64.819 62.300 -0.173 0.000 1.015 36 V CB -1.812 30.000 31.823 -0.017 0.000 0.638 36 V HN 1.060 nan 8.190 nan 0.000 0.444 37 G N -1.137 107.590 108.800 -0.121 0.000 2.404 37 G HA2 -0.227 3.778 3.960 0.074 0.000 0.215 37 G HA3 -0.227 3.778 3.960 0.074 0.000 0.215 37 G C 1.676 176.510 174.900 -0.110 0.000 1.174 37 G CA 1.469 46.514 45.100 -0.091 0.000 0.780 37 G HN 0.473 nan 8.290 nan 0.000 0.537 38 T N 1.200 115.665 114.554 -0.147 0.000 2.622 38 T HA -0.237 4.157 4.350 0.074 0.000 0.266 38 T C 2.306 176.928 174.700 -0.130 0.000 1.047 38 T CA 1.799 63.818 62.100 -0.136 0.000 1.159 38 T CB -0.311 68.467 68.868 -0.151 0.000 0.863 38 T HN 0.186 nan 8.240 nan 0.000 0.422 39 M N 1.605 121.107 119.600 -0.162 0.000 2.192 39 M HA -0.059 4.465 4.480 0.074 0.000 0.259 39 M C 2.130 178.371 176.300 -0.099 0.000 1.071 39 M CA 1.707 56.927 55.300 -0.133 0.000 1.082 39 M CB -0.956 31.569 32.600 -0.127 0.000 1.373 39 M HN 0.285 nan 8.290 nan 0.000 0.408 40 G N -0.565 108.185 108.800 -0.083 0.000 2.443 40 G HA2 -0.201 3.803 3.960 0.074 0.000 0.219 40 G HA3 -0.201 3.803 3.960 0.074 0.000 0.219 40 G C 1.372 176.235 174.900 -0.061 0.000 1.131 40 G CA 0.792 45.858 45.100 -0.057 0.000 0.775 40 G HN 0.512 nan 8.290 nan 0.000 0.547 41 N N 0.908 119.565 118.700 -0.072 0.000 2.120 41 N HA -0.073 4.712 4.740 0.074 0.000 0.188 41 N C 2.339 177.805 175.510 -0.072 0.000 1.024 41 N CA 0.687 53.697 53.050 -0.066 0.000 0.852 41 N CB -0.277 38.170 38.487 -0.066 0.000 1.003 41 N HN 0.146 nan 8.380 nan 0.000 0.424 42 R N 1.237 121.683 120.500 -0.090 0.000 2.083 42 R HA -0.022 4.362 4.340 0.074 0.000 0.237 42 R C 2.427 178.663 176.300 -0.107 0.000 1.137 42 R CA 0.688 56.723 56.100 -0.109 0.000 0.951 42 R CB -1.282 28.929 30.300 -0.148 0.000 0.851 42 R HN 0.320 nan 8.270 nan 0.000 0.434 43 L N 1.050 122.218 121.223 -0.092 0.000 2.131 43 L HA -0.193 4.191 4.340 0.074 0.000 0.210 43 L C 2.696 179.534 176.870 -0.053 0.000 1.092 43 L CA 1.125 55.930 54.840 -0.058 0.000 0.759 43 L CB -0.490 41.562 42.059 -0.012 0.000 0.903 43 L HN 0.130 nan 8.230 nan 0.000 0.435 44 Q N 0.872 120.641 119.800 -0.052 0.000 2.096 44 Q HA -0.211 4.173 4.340 0.074 0.000 0.204 44 Q C 2.198 178.169 176.000 -0.047 0.000 0.982 44 Q CA 1.702 57.477 55.803 -0.046 0.000 0.850 44 Q CB -0.145 28.568 28.738 -0.042 0.000 0.901 44 Q HN 0.280 nan 8.270 nan 0.000 0.422 45 R N -0.007 120.463 120.500 -0.051 0.000 2.096 45 R HA -0.125 4.259 4.340 0.074 0.000 0.240 45 R C 1.932 178.204 176.300 -0.045 0.000 1.139 45 R CA 1.835 57.908 56.100 -0.045 0.000 0.952 45 R CB -0.674 29.599 30.300 -0.045 0.000 0.854 45 R HN 0.564 nan 8.270 nan 0.000 0.436 46 I N -1.142 119.395 120.570 -0.054 0.000 3.826 46 I HA 0.173 4.387 4.170 0.074 0.000 0.319 46 I C -0.699 175.373 176.117 -0.076 0.000 1.394 46 I CA -0.131 61.133 61.300 -0.059 0.000 1.197 46 I CB -0.165 37.800 38.000 -0.058 0.000 1.096 46 I HN 0.006 nan 8.210 nan 0.000 0.409 47 K N 0.386 120.748 120.400 -0.064 0.000 3.071 47 K HA -0.122 4.242 4.320 0.074 0.000 0.262 47 K C -0.568 175.980 176.600 -0.086 0.000 0.977 47 K CA 0.352 56.599 56.287 -0.066 0.000 0.721 47 K CB -1.635 30.829 32.500 -0.061 0.000 1.293 47 K HN 0.407 nan 8.250 nan 0.000 0.475 48 V N 0.815 120.676 119.914 -0.087 0.000 2.459 48 V HA 0.137 4.301 4.120 0.074 0.000 0.295 48 V C 0.534 176.604 176.094 -0.040 0.000 1.029 48 V CA -0.809 61.433 62.300 -0.097 0.000 0.874 48 V CB 1.708 33.446 31.823 -0.143 0.000 0.985 48 V HN 0.283 nan 8.190 nan 0.000 0.438 49 E N 4.390 124.572 120.200 -0.029 0.000 2.417 49 E HA -0.027 4.367 4.350 0.074 0.000 0.261 49 E C 0.291 176.903 176.600 0.021 0.000 1.000 49 E CA -0.025 56.371 56.400 -0.005 0.000 0.919 49 E CB 0.381 30.080 29.700 -0.001 0.000 0.955 49 E HN 0.742 nan 8.360 nan 0.000 0.455 50 N N 3.726 122.434 118.700 0.013 0.000 2.431 50 N HA 0.019 4.803 4.740 0.074 0.000 0.265 50 N C -1.241 174.290 175.510 0.036 0.000 1.184 50 N CA 0.356 53.419 53.050 0.022 0.000 0.943 50 N CB 0.682 39.170 38.487 0.001 0.000 1.080 50 N HN 0.314 nan 8.380 nan 0.000 0.477 51 T N 1.860 116.449 114.554 0.059 0.000 2.923 51 T HA 0.050 4.444 4.350 0.074 0.000 0.311 51 T C 0.741 175.493 174.700 0.088 0.000 1.183 51 T CA -0.606 61.535 62.100 0.067 0.000 1.020 51 T CB 1.789 70.699 68.868 0.069 0.000 1.165 51 T HN 0.638 nan 8.240 nan 0.000 0.482 52 E N 1.451 121.704 120.200 0.089 0.000 2.150 52 E HA -0.155 4.239 4.350 0.074 0.000 0.193 52 E C 1.473 178.144 176.600 0.119 0.000 0.985 52 E CA 1.388 57.854 56.400 0.109 0.000 0.814 52 E CB 0.179 29.944 29.700 0.109 0.000 0.752 52 E HN 0.602 nan 8.360 nan 0.000 0.466 53 E N 0.904 121.170 120.200 0.110 0.000 2.072 53 E HA -0.187 4.207 4.350 0.074 0.000 0.191 53 E C 1.798 178.494 176.600 0.160 0.000 0.985 53 E CA 1.508 57.981 56.400 0.121 0.000 0.801 53 E CB -0.190 29.571 29.700 0.102 0.000 0.750 53 E HN 0.186 nan 8.360 nan 0.000 0.452 54 N N 0.442 119.249 118.700 0.179 0.000 2.061 54 N HA -0.162 4.622 4.740 0.074 0.000 0.193 54 N C 1.737 177.405 175.510 0.263 0.000 1.030 54 N CA 1.481 54.705 53.050 0.290 0.000 0.856 54 N CB -0.213 38.421 38.487 0.245 0.000 1.023 54 N HN 0.226 nan 8.380 nan 0.000 0.424 55 R N 0.383 120.979 120.500 0.159 0.000 2.073 55 R HA -0.034 4.350 4.340 0.074 0.000 0.234 55 R C 2.257 178.595 176.300 0.063 0.000 1.134 55 R CA 0.931 57.088 56.100 0.095 0.000 0.952 55 R CB -0.290 30.062 30.300 0.086 0.000 0.850 55 R HN 0.263 nan 8.270 nan 0.000 0.433 56 R N 1.296 121.869 120.500 0.121 0.000 2.115 56 R HA -0.122 4.262 4.340 0.074 0.000 0.230 56 R C 2.018 178.394 176.300 0.128 0.000 1.111 56 R CA 1.377 57.588 56.100 0.186 0.000 0.976 56 R CB 0.072 30.497 30.300 0.209 0.000 0.870 56 R HN 0.324 nan 8.270 nan 0.000 0.445 57 Q N -0.663 119.188 119.800 0.084 0.000 2.083 57 Q HA -0.148 4.236 4.340 0.074 0.000 0.198 57 Q C 1.777 177.606 176.000 -0.285 0.000 0.969 57 Q CA 1.512 57.331 55.803 0.028 0.000 0.838 57 Q CB -0.125 28.740 28.738 0.211 0.000 0.900 57 Q HN 0.255 nan 8.270 nan 0.000 0.436 58 F N 1.451 121.002 119.950 -0.664 0.000 2.051 58 F HA -0.209 4.362 4.527 0.073 0.000 0.296 58 F C 2.124 177.440 175.800 -0.806 0.000 1.122 58 F CA 1.665 59.003 58.000 -1.103 0.000 1.201 58 F CB -0.088 38.298 39.000 -1.023 0.000 0.978 58 F HN -0.142 nan 8.300 nan 0.000 0.472 59 R N 0.216 120.240 120.500 -0.792 0.000 2.117 59 R HA -0.229 4.155 4.340 0.074 0.000 0.243 59 R C 2.280 177.770 176.300 -1.349 0.000 1.143 59 R CA 1.740 57.061 56.100 -1.298 0.000 0.968 59 R CB -0.672 28.865 30.300 -1.272 0.000 0.863 59 R HN 0.516 nan 8.270 nan 0.000 0.444 60 E N 0.863 120.663 120.200 -0.665 0.000 2.058 60 E HA -0.241 4.153 4.350 0.074 0.000 0.194 60 E C 1.759 178.183 176.600 -0.294 0.000 0.997 60 E CA 1.502 57.803 56.400 -0.164 0.000 0.801 60 E CB -0.071 29.711 29.700 0.137 0.000 0.746 60 E HN 0.243 nan 8.360 nan 0.000 0.450 61 I N 1.103 121.387 120.570 -0.476 0.000 2.099 61 I HA -0.334 3.880 4.170 0.074 0.000 0.239 61 I C 2.433 178.262 176.117 -0.479 0.000 1.066 61 I CA 1.298 62.333 61.300 -0.442 0.000 1.324 61 I CB -0.325 37.334 38.000 -0.568 0.000 1.037 61 I HN 0.210 nan 8.210 nan 0.000 0.401 62 L N -0.708 120.010 121.223 -0.842 0.000 2.079 62 L HA -0.219 4.165 4.340 0.074 0.000 0.210 62 L C 2.292 179.036 176.870 -0.210 0.000 1.081 62 L CA 1.597 56.028 54.840 -0.683 0.000 0.752 62 L CB -0.859 40.561 42.059 -1.065 0.000 0.896 62 L HN 0.233 nan 8.230 nan 0.000 0.433 63 F N -0.133 119.651 119.950 -0.277 0.000 2.789 63 F HA -0.022 4.550 4.527 0.074 0.000 0.300 63 F C 2.335 178.132 175.800 -0.006 0.000 1.132 63 F CA 0.144 58.072 58.000 -0.119 0.000 1.404 63 F CB -0.035 38.871 39.000 -0.158 0.000 1.114 63 F HN 0.140 nan 8.300 nan 0.000 0.584 64 S N -0.993 114.789 115.700 0.136 0.000 2.575 64 S HA 0.106 4.620 4.470 0.074 0.000 0.215 64 S C 0.637 175.294 174.600 0.095 0.000 0.966 64 S CA -0.275 57.994 58.200 0.116 0.000 0.911 64 S CB -0.670 62.573 63.200 0.072 0.000 0.780 64 S HN 0.000 nan 8.310 nan 0.000 0.514 65 V N 3.257 123.240 119.914 0.115 0.000 3.367 65 V HA -0.014 4.150 4.120 0.074 0.000 0.304 65 V C 0.733 176.878 176.094 0.085 0.000 1.131 65 V CA 0.189 62.555 62.300 0.110 0.000 1.233 65 V CB 0.284 32.221 31.823 0.190 0.000 1.021 65 V HN 0.529 nan 8.190 nan 0.000 0.497 66 D N 2.773 123.206 120.400 0.056 0.000 2.586 66 D HA -0.067 4.617 4.640 0.074 0.000 0.234 66 D C 1.293 177.615 176.300 0.037 0.000 1.132 66 D CA 1.134 55.157 54.000 0.038 0.000 0.860 66 D CB 1.044 41.857 40.800 0.022 0.000 1.159 66 D HN 0.708 nan 8.370 nan 0.000 0.490 67 S N 3.877 119.598 115.700 0.035 0.000 2.456 67 S HA -0.292 4.222 4.470 0.074 0.000 0.232 67 S C 1.753 176.368 174.600 0.024 0.000 1.046 67 S CA 2.365 60.585 58.200 0.034 0.000 1.175 67 S CB -0.784 62.432 63.200 0.027 0.000 1.129 67 S HN 0.783 nan 8.310 nan 0.000 0.420 68 S N 1.103 116.813 115.700 0.016 0.000 4.116 68 S HA -0.403 4.111 4.470 0.074 0.000 0.538 68 S C 1.370 175.972 174.600 0.004 0.000 0.935 68 S CA 2.684 60.888 58.200 0.006 0.000 3.405 68 S CB -1.897 61.303 63.200 0.000 0.000 2.341 68 S HN 1.453 nan 8.310 nan 0.000 0.475 69 I N 1.913 122.474 120.570 -0.014 0.000 3.005 69 I HA -0.453 3.761 4.170 0.074 0.000 0.227 69 I C 1.111 177.234 176.117 0.010 0.000 0.772 69 I CA 2.738 64.022 61.300 -0.026 0.000 1.254 69 I CB -0.764 37.221 38.000 -0.024 0.000 0.984 69 I HN 0.870 nan 8.210 nan 0.000 0.380 70 N N 1.313 120.027 118.700 0.023 0.000 2.654 70 N HA -0.158 4.626 4.740 0.074 0.000 0.204 70 N C 0.755 176.274 175.510 0.016 0.000 1.446 70 N CA 1.176 54.240 53.050 0.023 0.000 0.895 70 N CB -0.487 38.012 38.487 0.020 0.000 1.132 70 N HN 0.700 nan 8.380 nan 0.000 0.462 71 Q N -2.002 117.805 119.800 0.013 0.000 2.214 71 Q HA 0.332 4.716 4.340 0.074 0.000 0.229 71 Q C 0.724 176.741 176.000 0.028 0.000 0.835 71 Q CA -0.127 55.685 55.803 0.015 0.000 0.953 71 Q CB 0.759 29.503 28.738 0.010 0.000 1.131 71 Q HN 0.252 nan 8.270 nan 0.000 0.501 72 S N 0.128 115.851 115.700 0.038 0.000 2.877 72 S HA 0.210 4.724 4.470 0.074 0.000 0.230 72 S C 0.518 175.208 174.600 0.149 0.000 0.999 72 S CA -0.070 58.185 58.200 0.091 0.000 0.866 72 S CB 0.519 63.733 63.200 0.024 0.000 0.819 72 S HN 0.109 nan 8.310 nan 0.000 0.607 73 I N 2.652 123.290 120.570 0.113 0.000 2.416 73 I HA 0.276 4.491 4.170 0.074 0.000 0.288 73 I C 1.397 177.542 176.117 0.048 0.000 1.051 73 I CA -0.148 61.229 61.300 0.128 0.000 1.375 73 I CB 0.420 38.522 38.000 0.170 0.000 1.407 73 I HN 0.398 nan 8.210 nan 0.000 0.516 74 G N 4.481 113.270 108.800 -0.018 0.000 2.939 74 G HA2 0.456 4.460 3.960 0.074 0.000 0.216 74 G HA3 0.456 4.460 3.960 0.074 0.000 0.216 74 G C 0.500 175.394 174.900 -0.010 0.000 1.125 74 G CA 0.292 45.373 45.100 -0.032 0.000 0.766 74 G HN 0.815 nan 8.290 nan 0.000 0.541 75 G N -1.121 107.688 108.800 0.014 0.000 2.698 75 G HA2 0.497 4.501 3.960 0.074 0.000 0.293 75 G HA3 0.497 4.501 3.960 0.074 0.000 0.293 75 G C -2.148 172.851 174.900 0.165 0.000 1.437 75 G CA -0.405 44.773 45.100 0.129 0.000 0.852 75 G HN 0.378 nan 8.290 nan 0.000 0.499 76 V N 1.408 121.427 119.914 0.175 0.000 2.623 76 V HA 0.428 4.592 4.120 0.074 0.000 0.304 76 V C -0.228 175.898 176.094 0.052 0.000 1.054 76 V CA -0.594 61.757 62.300 0.086 0.000 0.882 76 V CB 1.681 33.434 31.823 -0.118 0.000 1.002 76 V HN 0.689 nan 8.190 nan 0.000 0.424 77 I N 5.715 126.353 120.570 0.113 0.000 2.395 77 I HA 0.429 4.643 4.170 0.074 0.000 0.289 77 I C -0.516 175.583 176.117 -0.029 0.000 1.023 77 I CA -0.204 61.096 61.300 0.001 0.000 1.350 77 I CB 1.042 39.119 38.000 0.128 0.000 1.409 77 I HN 0.346 nan 8.210 nan 0.000 0.507 78 L N 5.800 126.956 121.223 -0.111 0.000 2.342 78 L HA 0.462 4.846 4.340 0.074 0.000 0.271 78 L C -0.394 176.497 176.870 0.035 0.000 1.008 78 L CA -0.801 54.025 54.840 -0.025 0.000 0.818 78 L CB 1.964 43.955 42.059 -0.114 0.000 1.296 78 L HN 0.379 nan 8.230 nan 0.000 0.427 79 F N 1.640 121.570 119.950 -0.032 0.000 2.443 79 F HA 0.134 4.705 4.527 0.074 0.000 0.353 79 F C 1.785 177.626 175.800 0.069 0.000 1.101 79 F CA 0.158 58.164 58.000 0.011 0.000 1.226 79 F CB 0.277 39.298 39.000 0.034 0.000 1.140 79 F HN 0.503 nan 8.300 nan 0.000 0.557 80 H N 3.877 122.470 119.070 -0.795 0.000 2.304 80 H HA -0.324 4.276 4.556 0.073 0.000 0.287 80 H C 1.969 177.142 175.328 -0.259 0.000 1.112 80 H CA 2.713 58.475 56.048 -0.476 0.000 1.200 80 H CB 0.025 29.496 29.762 -0.486 0.000 1.349 80 H HN 0.881 nan 8.280 nan 0.000 0.477 81 E N -0.347 119.680 120.200 -0.287 0.000 2.049 81 E HA -0.178 4.216 4.350 0.074 0.000 0.198 81 E C 2.099 178.760 176.600 0.103 0.000 1.007 81 E CA 2.029 58.460 56.400 0.052 0.000 0.809 81 E CB -0.574 29.247 29.700 0.203 0.000 0.749 81 E HN 0.317 nan 8.360 nan 0.000 0.450 82 T N 1.141 115.780 114.554 0.141 0.000 2.803 82 T HA -0.139 4.256 4.350 0.074 0.000 0.269 82 T C 1.655 176.422 174.700 0.111 0.000 1.052 82 T CA 1.182 63.410 62.100 0.213 0.000 1.136 82 T CB -0.308 68.690 68.868 0.216 0.000 0.864 82 T HN 0.117 nan 8.240 nan 0.000 0.467 83 L N 0.123 121.256 121.223 -0.150 0.000 2.265 83 L HA -0.014 4.370 4.340 0.074 0.000 0.215 83 L C 0.896 177.404 176.870 -0.603 0.000 1.117 83 L CA 1.583 56.163 54.840 -0.433 0.000 0.782 83 L CB -0.449 41.177 42.059 -0.722 0.000 0.914 83 L HN 0.391 nan 8.230 nan 0.000 0.441 84 Y N -1.768 118.516 120.300 -0.026 0.000 2.612 84 Y HA 0.320 4.913 4.550 0.073 0.000 0.250 84 Y C 0.781 176.682 175.900 0.002 0.000 1.175 84 Y CA -0.699 57.382 58.100 -0.031 0.000 1.205 84 Y CB 0.119 38.530 38.460 -0.083 0.000 1.201 84 Y HN 0.178 nan 8.280 nan 0.000 0.532 85 Q N 0.740 120.628 119.800 0.146 0.000 2.256 85 Q HA 0.441 4.826 4.340 0.074 0.000 0.232 85 Q C -0.569 175.237 176.000 -0.322 0.000 0.965 85 Q CA -0.599 55.230 55.803 0.044 0.000 0.908 85 Q CB 1.517 30.389 28.738 0.222 0.000 1.209 85 Q HN 0.160 nan 8.270 nan 0.000 0.489 86 K N 0.486 120.611 120.400 -0.459 0.000 2.346 86 K HA 0.208 4.573 4.320 0.074 0.000 0.238 86 K C -1.209 174.952 176.600 -0.732 0.000 1.039 86 K CA -0.813 55.124 56.287 -0.584 0.000 0.861 86 K CB 0.962 33.313 32.500 -0.248 0.000 1.278 86 K HN 0.572 nan 8.250 nan 0.000 0.460 87 D N 0.266 120.381 120.400 -0.474 0.000 2.557 87 D HA 0.113 4.798 4.640 0.074 0.000 0.236 87 D C -0.801 175.437 176.300 -0.104 0.000 1.154 87 D CA -0.509 53.339 54.000 -0.253 0.000 0.985 87 D CB 0.320 41.062 40.800 -0.096 0.000 1.010 87 D HN 0.464 nan 8.370 nan 0.000 0.516 88 S N 0.487 116.153 115.700 -0.056 0.000 3.445 88 S HA -0.283 4.231 4.470 0.074 0.000 0.319 88 S C 0.115 174.704 174.600 -0.018 0.000 1.209 88 S CA 1.309 59.499 58.200 -0.016 0.000 0.934 88 S CB -1.785 61.420 63.200 0.008 0.000 0.999 88 S HN 0.880 nan 8.310 nan 0.000 0.582 89 Q N -2.005 117.772 119.800 -0.039 0.000 2.927 89 Q HA 0.356 4.740 4.340 0.074 0.000 0.217 89 Q C 0.392 176.359 176.000 -0.055 0.000 1.015 89 Q CA 0.140 55.924 55.803 -0.032 0.000 1.037 89 Q CB -0.054 28.673 28.738 -0.018 0.000 2.023 89 Q HN 0.389 nan 8.270 nan 0.000 0.513 90 G N 2.813 111.585 108.800 -0.046 0.000 2.975 90 G HA2 -0.179 3.825 3.960 0.074 0.000 0.201 90 G HA3 -0.179 3.825 3.960 0.074 0.000 0.201 90 G C 0.246 175.100 174.900 -0.076 0.000 1.191 90 G CA 0.487 45.551 45.100 -0.061 0.000 0.913 90 G HN 0.360 nan 8.290 nan 0.000 0.505 91 K N 0.419 120.771 120.400 -0.081 0.000 2.379 91 K HA 0.285 4.649 4.320 0.074 0.000 0.284 91 K C 0.398 176.920 176.600 -0.129 0.000 1.044 91 K CA -0.550 55.695 56.287 -0.070 0.000 0.974 91 K CB 0.343 32.823 32.500 -0.033 0.000 0.962 91 K HN 0.052 nan 8.250 nan 0.000 0.474 92 L N 5.999 127.169 121.223 -0.089 0.000 2.462 92 L HA 0.016 4.400 4.340 0.074 0.000 0.272 92 L C 1.110 177.957 176.870 -0.038 0.000 1.166 92 L CA 0.030 54.808 54.840 -0.104 0.000 0.880 92 L CB 0.273 42.311 42.059 -0.034 0.000 1.142 92 L HN 0.832 nan 8.230 nan 0.000 0.473 93 F N 2.199 122.162 119.950 0.020 0.000 2.147 93 F HA -0.307 4.264 4.527 0.073 0.000 0.301 93 F C 2.518 178.262 175.800 -0.094 0.000 1.084 93 F CA 1.359 59.374 58.000 0.027 0.000 1.268 93 F CB -0.213 38.852 39.000 0.109 0.000 1.009 93 F HN 0.612 nan 8.300 nan 0.000 0.486 94 R N 0.428 120.976 120.500 0.081 0.000 2.189 94 R HA -0.109 4.275 4.340 0.074 0.000 0.223 94 R C 1.494 177.771 176.300 -0.037 0.000 1.092 94 R CA 1.586 57.655 56.100 -0.052 0.000 0.989 94 R CB -0.475 29.758 30.300 -0.110 0.000 0.876 94 R HN 0.210 nan 8.270 nan 0.000 0.457 95 N N 1.092 119.790 118.700 -0.003 0.000 2.305 95 N HA 0.049 4.833 4.740 0.074 0.000 0.179 95 N C 1.884 177.400 175.510 0.010 0.000 1.019 95 N CA 0.947 53.996 53.050 -0.002 0.000 0.869 95 N CB -0.053 38.434 38.487 -0.000 0.000 1.000 95 N HN 0.204 nan 8.380 nan 0.000 0.431 96 I N 1.173 121.768 120.570 0.042 0.000 2.194 96 I HA -0.279 3.936 4.170 0.074 0.000 0.246 96 I C 1.984 178.114 176.117 0.021 0.000 1.093 96 I CA 1.039 62.374 61.300 0.059 0.000 1.355 96 I CB -0.174 37.912 38.000 0.144 0.000 1.046 96 I HN 0.074 nan 8.210 nan 0.000 0.413 97 L N 0.103 121.305 121.223 -0.034 0.000 2.023 97 L HA -0.193 4.191 4.340 0.074 0.000 0.205 97 L C 2.620 179.461 176.870 -0.048 0.000 1.073 97 L CA 1.342 56.128 54.840 -0.089 0.000 0.745 97 L CB -0.579 41.336 42.059 -0.241 0.000 0.900 97 L HN 0.110 nan 8.230 nan 0.000 0.435 98 K N 0.278 120.652 120.400 -0.043 0.000 2.059 98 K HA -0.252 4.112 4.320 0.074 0.000 0.212 98 K C 1.896 178.492 176.600 -0.006 0.000 1.050 98 K CA 1.962 58.235 56.287 -0.022 0.000 0.927 98 K CB -0.171 32.318 32.500 -0.018 0.000 0.714 98 K HN 0.424 nan 8.250 nan 0.000 0.447 99 E N 0.148 120.348 120.200 -0.001 0.000 2.347 99 E HA -0.134 4.261 4.350 0.074 0.000 0.196 99 E C 1.506 178.114 176.600 0.012 0.000 1.008 99 E CA 0.655 57.060 56.400 0.008 0.000 0.852 99 E CB 0.107 29.815 29.700 0.012 0.000 0.783 99 E HN 0.193 nan 8.360 nan 0.000 0.505 100 K N -0.382 120.025 120.400 0.013 0.000 2.487 100 K HA 0.018 4.382 4.320 0.074 0.000 0.192 100 K C 0.819 177.428 176.600 0.015 0.000 1.027 100 K CA 0.471 56.770 56.287 0.020 0.000 1.054 100 K CB 0.492 33.010 32.500 0.029 0.000 0.824 100 K HN 0.233 nan 8.250 nan 0.000 0.510 101 G N 1.322 110.128 108.800 0.009 0.000 2.131 101 G HA2 -0.217 3.788 3.960 0.074 0.000 0.223 101 G HA3 -0.217 3.788 3.960 0.074 0.000 0.223 101 G C -0.069 174.837 174.900 0.010 0.000 0.990 101 G CA -0.333 44.773 45.100 0.010 0.000 0.671 101 G HN 0.197 nan 8.290 nan 0.000 0.521 102 I N 1.058 121.630 120.570 0.004 0.000 2.406 102 I HA 0.393 4.607 4.170 0.074 0.000 0.290 102 I C 0.701 176.827 176.117 0.016 0.000 0.999 102 I CA -1.352 59.953 61.300 0.009 0.000 1.124 102 I CB 2.036 40.035 38.000 -0.001 0.000 1.289 102 I HN -0.117 nan 8.210 nan 0.000 0.441 103 V N 6.968 126.919 119.914 0.061 0.000 2.521 103 V HA 0.098 4.262 4.120 0.074 0.000 0.286 103 V C 0.337 176.526 176.094 0.159 0.000 1.034 103 V CA -0.351 62.024 62.300 0.125 0.000 1.045 103 V CB 0.975 32.909 31.823 0.185 0.000 0.974 103 V HN 0.383 nan 8.190 nan 0.000 0.480 104 V N 4.441 124.349 119.914 -0.010 0.000 2.472 104 V HA 0.829 4.993 4.120 0.074 0.000 0.290 104 V C 0.736 176.511 176.094 -0.531 0.000 1.037 104 V CA 0.138 62.320 62.300 -0.197 0.000 0.908 104 V CB 1.536 33.225 31.823 -0.224 0.000 0.985 104 V HN 1.045 nan 8.190 nan 0.000 0.454 105 G N 3.002 111.262 108.800 -0.900 0.000 2.630 105 G HA2 0.746 4.751 3.960 0.074 0.000 0.296 105 G HA3 0.746 4.751 3.960 0.074 0.000 0.296 105 G C -1.738 172.706 174.900 -0.759 0.000 1.285 105 G CA -0.611 43.551 45.100 -1.563 0.000 0.958 105 G HN 0.587 nan 8.290 nan 0.000 0.479 106 I N -0.474 119.719 120.570 -0.629 0.000 2.569 106 I HA 0.494 4.708 4.170 0.074 0.000 0.296 106 I C 0.078 176.059 176.117 -0.227 0.000 1.028 106 I CA -1.274 59.756 61.300 -0.449 0.000 1.082 106 I CB 2.060 39.601 38.000 -0.764 0.000 1.264 106 I HN 0.414 nan 8.210 nan 0.000 0.429 107 K N 6.636 126.968 120.400 -0.112 0.000 2.412 107 K HA 0.200 4.564 4.320 0.074 0.000 0.284 107 K C -0.198 176.400 176.600 -0.003 0.000 1.046 107 K CA 0.128 56.411 56.287 -0.005 0.000 0.999 107 K CB 0.439 32.990 32.500 0.084 0.000 0.941 107 K HN 0.813 nan 8.250 nan 0.000 0.474 108 L N 2.866 124.124 121.223 0.059 0.000 2.609 108 L HA 0.063 4.448 4.340 0.074 0.000 0.230 108 L C 0.473 177.392 176.870 0.082 0.000 1.087 108 L CA -0.228 54.706 54.840 0.157 0.000 0.874 108 L CB 0.068 42.358 42.059 0.386 0.000 1.114 108 L HN 0.752 nan 8.230 nan 0.000 0.488 109 D N -0.837 119.450 120.400 -0.187 0.000 2.377 109 D HA 0.026 4.711 4.640 0.074 0.000 0.245 109 D C 0.141 176.206 176.300 -0.391 0.000 1.196 109 D CA -0.273 53.332 54.000 -0.660 0.000 0.962 109 D CB 0.614 40.549 40.800 -1.441 0.000 1.127 109 D HN -0.009 nan 8.370 nan 0.000 0.471 110 Q N 0.357 119.906 119.800 -0.418 0.000 2.233 110 Q HA 0.382 4.766 4.340 0.074 0.000 0.340 110 Q C 0.158 176.039 176.000 -0.199 0.000 0.899 110 Q CA -0.440 55.244 55.803 -0.199 0.000 1.139 110 Q CB 0.974 29.654 28.738 -0.096 0.000 1.273 110 Q HN 0.801 nan 8.270 nan 0.000 0.431 111 G N 0.034 108.671 108.800 -0.272 0.000 2.760 111 G HA2 -0.168 3.836 3.960 0.074 0.000 0.246 111 G HA3 -0.168 3.836 3.960 0.074 0.000 0.246 111 G C 0.051 174.836 174.900 -0.191 0.000 1.359 111 G CA -0.739 44.240 45.100 -0.202 0.000 0.861 111 G HN 0.439 nan 8.290 nan 0.000 0.541 112 G N -1.218 107.505 108.800 -0.128 0.000 2.543 112 G HA2 0.973 4.978 3.960 0.074 0.000 0.290 112 G HA3 0.973 4.978 3.960 0.074 0.000 0.290 112 G C 0.113 174.980 174.900 -0.055 0.000 1.310 112 G CA 0.669 45.714 45.100 -0.091 0.000 1.025 112 G HN 2.424 nan 8.290 nan 0.000 0.502 113 A N 0.062 122.863 122.820 -0.031 0.000 2.560 113 A HA 0.653 5.017 4.320 0.074 0.000 0.300 113 A C -3.085 174.497 177.584 -0.003 0.000 1.062 113 A CA -0.882 51.147 52.037 -0.013 0.000 0.767 113 A CB 1.615 20.613 19.000 -0.003 0.000 1.288 113 A HN 0.530 nan 8.150 nan 0.000 0.396 114 P HA 0.333 nan 4.420 nan 0.000 0.276 114 P C -0.785 176.519 177.300 0.008 0.000 1.230 114 P CA -0.125 62.975 63.100 0.001 0.000 0.776 114 P CB 0.983 32.683 31.700 0.000 0.000 0.888 115 L N 3.708 124.937 121.223 0.009 0.000 2.259 115 L HA 0.391 4.775 4.340 0.074 0.000 0.288 115 L C 0.517 177.394 176.870 0.011 0.000 1.051 115 L CA -0.751 54.097 54.840 0.013 0.000 0.824 115 L CB -0.131 41.937 42.059 0.015 0.000 1.206 115 L HN 0.439 nan 8.230 nan 0.000 0.429 116 A N 3.732 126.558 122.820 0.011 0.000 2.587 116 A HA 0.424 4.788 4.320 0.074 0.000 0.235 116 A C 1.293 178.883 177.584 0.011 0.000 1.044 116 A CA 0.696 52.739 52.037 0.010 0.000 0.754 116 A CB -0.497 18.509 19.000 0.010 0.000 0.968 116 A HN 1.634 nan 8.150 nan 0.000 0.509 117 G N 1.597 110.403 108.800 0.010 0.000 2.142 117 G HA2 -0.084 3.920 3.960 0.074 0.000 0.225 117 G HA3 -0.084 3.920 3.960 0.074 0.000 0.225 117 G C 0.234 175.141 174.900 0.012 0.000 1.015 117 G CA 0.441 45.547 45.100 0.011 0.000 0.716 117 G HN 1.247 nan 8.290 nan 0.000 0.508 118 T N -0.592 113.969 114.554 0.011 0.000 2.907 118 T HA 0.548 4.942 4.350 0.074 0.000 0.290 118 T C -0.051 174.656 174.700 0.011 0.000 1.066 118 T CA -0.327 61.780 62.100 0.012 0.000 1.012 118 T CB 1.337 70.212 68.868 0.012 0.000 1.184 118 T HN 0.239 nan 8.240 nan 0.000 0.522 119 N N 1.833 120.541 118.700 0.013 0.000 3.188 119 N HA 0.160 4.944 4.740 0.074 0.000 0.279 119 N C -0.307 175.209 175.510 0.010 0.000 1.213 119 N CA -0.076 52.982 53.050 0.012 0.000 1.138 119 N CB -0.807 37.689 38.487 0.015 0.000 1.417 119 N HN 0.616 nan 8.380 nan 0.000 0.526 120 K N 0.052 120.456 120.400 0.007 0.000 3.129 120 K HA -0.211 4.153 4.320 0.074 0.000 0.273 120 K C -0.668 175.934 176.600 0.002 0.000 1.123 120 K CA 0.767 57.056 56.287 0.004 0.000 0.800 120 K CB -1.238 31.264 32.500 0.003 0.000 1.238 120 K HN 0.660 nan 8.250 nan 0.000 0.492 121 E N 0.573 120.776 120.200 0.005 0.000 2.312 121 E HA 0.386 4.780 4.350 0.074 0.000 0.259 121 E C 0.645 177.247 176.600 0.003 0.000 1.122 121 E CA -0.230 56.173 56.400 0.004 0.000 0.922 121 E CB 1.040 30.745 29.700 0.008 0.000 1.109 121 E HN 0.321 nan 8.360 nan 0.000 0.442 122 T N -1.871 112.685 114.554 0.003 0.000 2.865 122 T HA 0.573 4.967 4.350 0.074 0.000 0.294 122 T C -0.176 174.532 174.700 0.013 0.000 1.119 122 T CA -0.869 61.231 62.100 0.001 0.000 1.007 122 T CB 1.713 70.573 68.868 -0.014 0.000 1.225 122 T HN 0.396 nan 8.240 nan 0.000 0.515 123 T N 0.416 114.981 114.554 0.019 0.000 2.718 123 T HA 0.731 5.125 4.350 0.074 0.000 0.267 123 T C -0.858 173.861 174.700 0.031 0.000 0.957 123 T CA -0.754 61.375 62.100 0.048 0.000 1.025 123 T CB 0.801 69.714 68.868 0.075 0.000 1.355 123 T HN 0.560 nan 8.240 nan 0.000 0.572 124 I N 1.000 121.625 120.570 0.091 0.000 2.646 124 I HA 0.393 4.608 4.170 0.074 0.000 0.299 124 I C -0.013 176.130 176.117 0.044 0.000 1.036 124 I CA -1.031 60.240 61.300 -0.048 0.000 1.074 124 I CB 1.918 39.796 38.000 -0.203 0.000 1.258 124 I HN 0.624 nan 8.210 nan 0.000 0.430 125 Q N 2.379 122.128 119.800 -0.085 0.000 2.205 125 Q HA 0.665 5.050 4.340 0.074 0.000 0.249 125 Q C 0.429 176.406 176.000 -0.038 0.000 0.948 125 Q CA -0.363 55.451 55.803 0.017 0.000 0.895 125 Q CB 2.026 30.753 28.738 -0.018 0.000 1.249 125 Q HN 0.966 nan 8.270 nan 0.000 0.458 126 G N 0.202 109.122 108.800 0.201 0.000 2.902 126 G HA2 -0.160 3.844 3.960 0.074 0.000 0.215 126 G HA3 -0.160 3.844 3.960 0.074 0.000 0.215 126 G C 0.487 175.638 174.900 0.418 0.000 0.976 126 G CA -0.378 44.876 45.100 0.256 0.000 0.794 126 G HN 0.491 nan 8.290 nan 0.000 0.557 127 L N 1.019 122.468 121.223 0.377 0.000 2.395 127 L HA 0.255 4.640 4.340 0.074 0.000 0.218 127 L C 0.407 177.367 176.870 0.150 0.000 1.130 127 L CA 0.195 55.171 54.840 0.226 0.000 0.826 127 L CB -0.167 41.965 42.059 0.122 0.000 0.941 127 L HN -0.002 nan 8.230 nan 0.000 0.451 128 D N 1.258 121.736 120.400 0.129 0.000 2.401 128 D HA 0.218 4.902 4.640 0.074 0.000 0.254 128 D C 1.269 177.616 176.300 0.078 0.000 1.192 128 D CA 1.239 55.289 54.000 0.083 0.000 0.885 128 D CB 1.136 41.976 40.800 0.067 0.000 1.147 128 D HN 0.277 nan 8.370 nan 0.000 0.478 129 G N 2.350 111.187 108.800 0.062 0.000 2.189 129 G HA2 -0.362 3.642 3.960 0.074 0.000 0.267 129 G HA3 -0.362 3.642 3.960 0.074 0.000 0.267 129 G C 1.141 176.086 174.900 0.075 0.000 0.975 129 G CA 0.502 45.634 45.100 0.052 0.000 0.644 129 G HN 0.510 nan 8.290 nan 0.000 0.537 130 L N 1.403 122.694 121.223 0.114 0.000 2.043 130 L HA -0.014 4.370 4.340 0.074 0.000 0.212 130 L C 2.771 179.714 176.870 0.122 0.000 1.075 130 L CA 3.134 58.069 54.840 0.159 0.000 0.752 130 L CB -0.812 41.368 42.059 0.201 0.000 0.891 130 L HN 0.297 nan 8.230 nan 0.000 0.432 131 S N -0.680 115.069 115.700 0.080 0.000 2.359 131 S HA -0.214 4.300 4.470 0.074 0.000 0.224 131 S C 1.718 176.344 174.600 0.044 0.000 1.035 131 S CA 1.564 59.798 58.200 0.057 0.000 1.018 131 S CB -0.263 62.959 63.200 0.037 0.000 0.876 131 S HN 0.538 nan 8.310 nan 0.000 0.448 132 E N 1.099 121.315 120.200 0.027 0.000 2.031 132 E HA -0.055 4.339 4.350 0.074 0.000 0.193 132 E C 2.202 178.782 176.600 -0.034 0.000 0.994 132 E CA 0.982 57.380 56.400 -0.003 0.000 0.800 132 E CB -0.299 29.395 29.700 -0.010 0.000 0.752 132 E HN 0.319 nan 8.360 nan 0.000 0.447 133 R N -0.068 120.419 120.500 -0.022 0.000 2.096 133 R HA -0.156 4.228 4.340 0.074 0.000 0.240 133 R C 2.420 178.694 176.300 -0.044 0.000 1.139 133 R CA 1.751 57.787 56.100 -0.107 0.000 0.952 133 R CB -0.788 29.548 30.300 0.059 0.000 0.854 133 R HN 0.251 nan 8.270 nan 0.000 0.436 134 C N -0.370 119.010 119.300 0.134 0.000 2.413 134 C HA -0.149 4.355 4.460 0.074 0.000 0.276 134 C C 2.865 177.928 174.990 0.122 0.000 1.248 134 C CA 0.803 59.946 59.018 0.209 0.000 1.742 134 C CB -1.089 26.748 27.740 0.162 0.000 2.017 134 C HN 0.654 nan 8.230 nan 0.000 0.481 135 A N -0.102 122.746 122.820 0.045 0.000 1.940 135 A HA -0.257 4.107 4.320 0.074 0.000 0.219 135 A C 2.050 179.644 177.584 0.015 0.000 1.176 135 A CA 2.298 54.352 52.037 0.028 0.000 0.631 135 A CB -0.602 18.405 19.000 0.011 0.000 0.814 135 A HN 0.656 nan 8.150 nan 0.000 0.446 136 Q N -1.302 118.472 119.800 -0.043 0.000 2.008 136 Q HA -0.126 4.258 4.340 0.074 0.000 0.196 136 Q C 1.790 177.787 176.000 -0.005 0.000 0.973 136 Q CA 1.852 57.614 55.803 -0.067 0.000 0.826 136 Q CB -0.695 27.955 28.738 -0.147 0.000 0.894 136 Q HN 0.580 nan 8.270 nan 0.000 0.439 137 Y N 0.994 121.342 120.300 0.081 0.000 2.102 137 Y HA -0.253 4.341 4.550 0.073 0.000 0.280 137 Y C 2.286 178.191 175.900 0.009 0.000 1.178 137 Y CA 1.790 59.915 58.100 0.041 0.000 1.146 137 Y CB -0.815 37.662 38.460 0.028 0.000 0.968 137 Y HN 0.191 nan 8.280 nan 0.000 0.504 138 K N 0.792 121.307 120.400 0.192 0.000 2.063 138 K HA -0.168 4.196 4.320 0.074 0.000 0.208 138 K C 1.887 178.532 176.600 0.075 0.000 1.048 138 K CA 1.707 58.057 56.287 0.105 0.000 0.928 138 K CB -0.269 32.278 32.500 0.079 0.000 0.713 138 K HN 0.191 nan 8.250 nan 0.000 0.442 139 K N 0.058 120.498 120.400 0.066 0.000 2.283 139 K HA -0.080 4.284 4.320 0.074 0.000 0.202 139 K C 0.237 176.872 176.600 0.058 0.000 1.048 139 K CA 1.293 57.609 56.287 0.048 0.000 0.948 139 K CB 0.062 32.581 32.500 0.032 0.000 0.742 139 K HN 0.203 nan 8.250 nan 0.000 0.458 140 D N -0.166 120.287 120.400 0.089 0.000 2.352 140 D HA 0.084 4.769 4.640 0.074 0.000 0.236 140 D C 0.485 176.805 176.300 0.032 0.000 1.148 140 D CA 0.310 54.361 54.000 0.086 0.000 0.844 140 D CB 0.375 41.276 40.800 0.167 0.000 0.933 140 D HN 0.298 nan 8.370 nan 0.000 0.507 141 G N 0.098 108.913 108.800 0.026 0.000 2.198 141 G HA2 -0.261 3.743 3.960 0.074 0.000 0.257 141 G HA3 -0.261 3.743 3.960 0.074 0.000 0.257 141 G C 0.202 175.082 174.900 -0.033 0.000 1.042 141 G CA -0.006 45.093 45.100 -0.001 0.000 0.791 141 G HN 0.298 nan 8.290 nan 0.000 0.502 142 V N 0.330 120.225 119.914 -0.031 0.000 2.432 142 V HA 0.409 4.573 4.120 0.074 0.000 0.275 142 V C 0.610 176.687 176.094 -0.030 0.000 1.043 142 V CA -0.188 62.057 62.300 -0.091 0.000 0.925 142 V CB 1.707 33.449 31.823 -0.134 0.000 0.985 142 V HN 0.237 nan 8.190 nan 0.000 0.466 143 D N 3.267 123.654 120.400 -0.021 0.000 2.433 143 D HA 0.227 4.911 4.640 0.074 0.000 0.211 143 D C -0.258 176.159 176.300 0.194 0.000 1.114 143 D CA 0.567 54.618 54.000 0.085 0.000 0.837 143 D CB 0.845 41.715 40.800 0.116 0.000 0.984 143 D HN 0.533 nan 8.370 nan 0.000 0.505 144 F N -1.263 118.684 119.950 -0.006 0.000 2.719 144 F HA 0.648 5.219 4.527 0.072 0.000 0.309 144 F C -0.692 175.119 175.800 0.018 0.000 1.138 144 F CA -1.191 56.812 58.000 0.004 0.000 0.943 144 F CB 0.941 39.939 39.000 -0.004 0.000 1.304 144 F HN -0.213 nan 8.300 nan 0.000 0.445 145 G N 1.381 110.391 108.800 0.350 0.000 2.714 145 G HA2 0.628 4.632 3.960 0.074 0.000 0.292 145 G HA3 0.628 4.632 3.960 0.074 0.000 0.292 145 G C -2.185 172.977 174.900 0.436 0.000 1.308 145 G CA -1.084 44.159 45.100 0.238 0.000 0.964 145 G HN 0.743 nan 8.290 nan 0.000 0.484 146 K N -0.025 120.566 120.400 0.319 0.000 2.468 146 K HA 0.321 4.686 4.320 0.074 0.000 0.252 146 K C -2.168 174.491 176.600 0.098 0.000 0.932 146 K CA -0.814 55.639 56.287 0.278 0.000 0.794 146 K CB 2.408 35.033 32.500 0.208 0.000 1.241 146 K HN 0.588 nan 8.250 nan 0.000 0.428 147 W N 6.391 127.487 121.300 -0.339 0.000 2.647 147 W HA 0.370 5.077 4.660 0.077 0.000 0.328 147 W C -1.181 175.160 176.519 -0.296 0.000 1.018 147 W CA -0.647 56.358 57.345 -0.565 0.000 1.245 147 W CB 1.235 29.863 29.460 -1.386 0.000 1.356 147 W HN 0.684 nan 8.180 nan 0.000 0.443 148 R N 4.201 124.551 120.500 -0.250 0.000 2.294 148 R HA 0.674 5.058 4.340 0.074 0.000 0.319 148 R C -0.712 175.506 176.300 -0.136 0.000 0.984 148 R CA -0.123 55.909 56.100 -0.112 0.000 0.861 148 R CB 1.295 31.513 30.300 -0.138 0.000 1.104 148 R HN 0.422 nan 8.270 nan 0.000 0.451 149 A N 3.613 126.448 122.820 0.025 0.000 2.312 149 A HA 0.594 4.958 4.320 0.074 0.000 0.328 149 A C -1.021 176.558 177.584 -0.009 0.000 1.158 149 A CA -0.686 51.368 52.037 0.029 0.000 0.821 149 A CB 1.701 20.766 19.000 0.109 0.000 1.170 149 A HN 0.509 nan 8.150 nan 0.000 0.490 150 V N 3.013 122.915 119.914 -0.020 0.000 2.444 150 V HA 0.428 4.592 4.120 0.074 0.000 0.294 150 V C -0.455 175.631 176.094 -0.013 0.000 1.022 150 V CA -0.160 62.126 62.300 -0.023 0.000 0.850 150 V CB 1.012 32.812 31.823 -0.038 0.000 0.992 150 V HN 0.745 nan 8.190 nan 0.000 0.426 151 L N 5.945 127.161 121.223 -0.013 0.000 2.362 151 L HA 0.777 5.161 4.340 0.074 0.000 0.271 151 L C -0.106 176.748 176.870 -0.026 0.000 1.002 151 L CA -0.720 54.111 54.840 -0.014 0.000 0.818 151 L CB 2.238 44.289 42.059 -0.013 0.000 1.298 151 L HN 0.737 nan 8.230 nan 0.000 0.420 152 R N 2.715 123.197 120.500 -0.029 0.000 2.837 152 R HA 0.697 5.082 4.340 0.074 0.000 0.271 152 R C -1.554 174.703 176.300 -0.071 0.000 0.993 152 R CA -0.817 55.258 56.100 -0.042 0.000 0.931 152 R CB 2.009 32.300 30.300 -0.016 0.000 1.206 152 R HN 0.522 nan 8.270 nan 0.000 0.474 153 I N 1.931 122.423 120.570 -0.130 0.000 2.336 153 I HA 0.622 4.836 4.170 0.074 0.000 0.292 153 I C -0.193 175.900 176.117 -0.039 0.000 0.991 153 I CA -0.365 60.829 61.300 -0.177 0.000 1.227 153 I CB 1.559 39.225 38.000 -0.555 0.000 1.366 153 I HN 0.970 nan 8.210 nan 0.000 0.466 154 A N 4.646 127.477 122.820 0.018 0.000 2.438 154 A HA 0.292 4.656 4.320 0.074 0.000 0.301 154 A C -1.325 176.291 177.584 0.053 0.000 1.101 154 A CA -0.718 51.349 52.037 0.049 0.000 0.621 154 A CB 0.761 19.782 19.000 0.035 0.000 1.350 154 A HN 0.592 nan 8.150 nan 0.000 0.496 155 D N 0.794 121.222 120.400 0.047 0.000 2.455 155 D HA 0.233 4.917 4.640 0.074 0.000 0.265 155 D C 0.436 176.756 176.300 0.034 0.000 1.284 155 D CA 1.694 55.717 54.000 0.040 0.000 0.944 155 D CB -0.412 40.406 40.800 0.031 0.000 1.121 155 D HN 0.559 nan 8.370 nan 0.000 0.525 156 Q N 0.931 120.753 119.800 0.038 0.000 2.503 156 Q HA -0.197 4.187 4.340 0.074 0.000 0.267 156 Q C -1.000 175.020 176.000 0.033 0.000 1.030 156 Q CA 0.665 56.489 55.803 0.034 0.000 1.041 156 Q CB -1.871 26.882 28.738 0.026 0.000 1.406 156 Q HN 0.518 nan 8.270 nan 0.000 0.524 157 C N 0.820 120.140 119.300 0.034 0.000 2.431 157 C HA 0.640 5.144 4.460 0.074 0.000 0.321 157 C C -2.277 172.727 174.990 0.023 0.000 1.202 157 C CA -1.297 57.735 59.018 0.023 0.000 1.398 157 C CB 1.518 29.267 27.740 0.014 0.000 2.047 157 C HN 0.147 nan 8.230 nan 0.000 0.465 158 P HA 0.342 nan 4.420 nan 0.000 0.296 158 P C -0.516 176.803 177.300 0.032 0.000 1.301 158 P CA -0.039 63.072 63.100 0.019 0.000 0.862 158 P CB 1.613 33.321 31.700 0.013 0.000 1.046 159 S N 1.165 116.881 115.700 0.026 0.000 2.645 159 S HA 0.213 4.727 4.470 0.074 0.000 0.266 159 S C 1.304 175.920 174.600 0.028 0.000 1.258 159 S CA -0.269 57.948 58.200 0.029 0.000 0.990 159 S CB 0.054 63.268 63.200 0.024 0.000 0.967 159 S HN 0.351 nan 8.310 nan 0.000 0.556 160 S N 0.461 116.178 115.700 0.029 0.000 2.383 160 S HA -0.089 4.425 4.470 0.074 0.000 0.227 160 S C 1.679 176.291 174.600 0.021 0.000 1.026 160 S CA 0.954 59.169 58.200 0.025 0.000 0.981 160 S CB -0.754 62.461 63.200 0.024 0.000 0.818 160 S HN 0.643 nan 8.310 nan 0.000 0.472 161 L N 2.241 123.476 121.223 0.021 0.000 2.027 161 L HA 0.063 4.447 4.340 0.074 0.000 0.206 161 L C 2.414 179.295 176.870 0.020 0.000 1.074 161 L CA 1.786 56.638 54.840 0.019 0.000 0.745 161 L CB -1.136 40.935 42.059 0.019 0.000 0.898 161 L HN 0.231 nan 8.230 nan 0.000 0.433 162 A N -0.063 122.769 122.820 0.019 0.000 1.892 162 A HA -0.232 4.132 4.320 0.074 0.000 0.218 162 A C 2.307 179.901 177.584 0.018 0.000 1.188 162 A CA 2.389 54.438 52.037 0.019 0.000 0.631 162 A CB -0.972 18.037 19.000 0.016 0.000 0.822 162 A HN 0.540 nan 8.150 nan 0.000 0.447 163 I N -0.254 120.325 120.570 0.015 0.000 2.202 163 I HA -0.288 3.926 4.170 0.074 0.000 0.242 163 I C 2.916 179.036 176.117 0.005 0.000 1.091 163 I CA 1.743 63.049 61.300 0.009 0.000 1.368 163 I CB -0.425 37.581 38.000 0.010 0.000 1.058 163 I HN 0.644 nan 8.210 nan 0.000 0.410 164 Q N 1.389 121.195 119.800 0.009 0.000 2.084 164 Q HA -0.293 4.091 4.340 0.074 0.000 0.202 164 Q C 1.985 177.990 176.000 0.009 0.000 0.978 164 Q CA 2.174 57.981 55.803 0.008 0.000 0.844 164 Q CB -0.211 28.535 28.738 0.013 0.000 0.898 164 Q HN 0.455 nan 8.270 nan 0.000 0.426 165 E N 1.119 121.329 120.200 0.018 0.000 2.072 165 E HA -0.147 4.248 4.350 0.074 0.000 0.191 165 E C 1.734 178.350 176.600 0.027 0.000 0.985 165 E CA 1.715 58.131 56.400 0.026 0.000 0.801 165 E CB -0.324 29.395 29.700 0.032 0.000 0.750 165 E HN 0.428 nan 8.360 nan 0.000 0.452 166 N N 0.244 118.963 118.700 0.032 0.000 2.120 166 N HA -0.156 4.628 4.740 0.074 0.000 0.188 166 N C 1.668 177.178 175.510 -0.000 0.000 1.024 166 N CA 1.547 54.626 53.050 0.049 0.000 0.852 166 N CB -0.268 38.247 38.487 0.046 0.000 1.003 166 N HN 0.345 nan 8.380 nan 0.000 0.424 167 A N 1.795 124.596 122.820 -0.032 0.000 1.898 167 A HA -0.082 4.282 4.320 0.074 0.000 0.216 167 A C 1.986 179.482 177.584 -0.146 0.000 1.181 167 A CA 1.028 53.010 52.037 -0.092 0.000 0.620 167 A CB -0.365 18.583 19.000 -0.087 0.000 0.819 167 A HN 0.277 nan 8.150 nan 0.000 0.442 168 N N 0.565 119.208 118.700 -0.095 0.000 2.223 168 N HA -0.121 4.664 4.740 0.074 0.000 0.185 168 N C 1.873 177.258 175.510 -0.208 0.000 1.016 168 N CA 1.381 54.345 53.050 -0.145 0.000 0.863 168 N CB -0.373 38.121 38.487 0.011 0.000 0.983 168 N HN 0.495 nan 8.380 nan 0.000 0.429 169 A N 1.457 124.203 122.820 -0.124 0.000 1.930 169 A HA -0.007 4.357 4.320 0.074 0.000 0.217 169 A C 2.395 179.686 177.584 -0.489 0.000 1.175 169 A CA 0.628 52.552 52.037 -0.189 0.000 0.627 169 A CB -0.654 18.378 19.000 0.053 0.000 0.815 169 A HN 0.156 nan 8.150 nan 0.000 0.443 170 L N -0.680 120.288 121.223 -0.425 0.000 2.079 170 L HA -0.248 4.137 4.340 0.074 0.000 0.210 170 L C 3.008 179.661 176.870 -0.362 0.000 1.081 170 L CA 1.191 55.751 54.840 -0.467 0.000 0.752 170 L CB -0.380 41.541 42.059 -0.228 0.000 0.896 170 L HN 0.453 nan 8.230 nan 0.000 0.433 171 A N -0.920 121.630 122.820 -0.451 0.000 2.066 171 A HA -0.123 4.241 4.320 0.074 0.000 0.218 171 A C 2.321 179.593 177.584 -0.519 0.000 1.157 171 A CA 0.930 52.616 52.037 -0.584 0.000 0.670 171 A CB -0.277 18.062 19.000 -1.102 0.000 0.804 171 A HN 0.225 nan 8.150 nan 0.000 0.453 172 R N -1.521 118.721 120.500 -0.430 0.000 2.075 172 R HA -0.074 4.311 4.340 0.074 0.000 0.226 172 R C 2.053 178.230 176.300 -0.204 0.000 1.114 172 R CA 1.577 57.553 56.100 -0.206 0.000 0.972 172 R CB -0.958 29.270 30.300 -0.120 0.000 0.869 172 R HN 0.776 nan 8.270 nan 0.000 0.437 173 Y N 1.047 121.052 120.300 -0.492 0.000 2.145 173 Y HA -0.143 4.452 4.550 0.076 0.000 0.286 173 Y C 2.108 177.864 175.900 -0.240 0.000 1.145 173 Y CA 1.406 59.231 58.100 -0.458 0.000 1.148 173 Y CB -0.475 37.407 38.460 -0.964 0.000 0.981 173 Y HN 0.012 nan 8.280 nan 0.000 0.507 174 A N -0.219 122.170 122.820 -0.719 0.000 1.855 174 A HA -0.185 4.180 4.320 0.074 0.000 0.215 174 A C 2.530 179.902 177.584 -0.352 0.000 1.191 174 A CA 1.968 53.609 52.037 -0.660 0.000 0.613 174 A CB -1.593 17.203 19.000 -0.340 0.000 0.829 174 A HN 0.547 nan 8.150 nan 0.000 0.442 175 S N -0.470 115.105 115.700 -0.209 0.000 2.365 175 S HA -0.192 4.323 4.470 0.074 0.000 0.225 175 S C 1.902 176.448 174.600 -0.089 0.000 1.039 175 S CA 1.687 59.839 58.200 -0.081 0.000 1.033 175 S CB -0.560 62.644 63.200 0.008 0.000 0.887 175 S HN 0.455 nan 8.310 nan 0.000 0.447 176 I N 0.950 121.449 120.570 -0.118 0.000 2.099 176 I HA -0.295 3.919 4.170 0.074 0.000 0.239 176 I C 2.579 178.648 176.117 -0.079 0.000 1.066 176 I CA 1.477 62.736 61.300 -0.069 0.000 1.324 176 I CB -0.507 37.472 38.000 -0.034 0.000 1.037 176 I HN 0.434 nan 8.210 nan 0.000 0.401 177 C N 0.157 119.352 119.300 -0.176 0.000 2.385 177 C HA -0.250 4.254 4.460 0.074 0.000 0.275 177 C C 2.755 177.710 174.990 -0.059 0.000 1.207 177 C CA 0.984 59.931 59.018 -0.119 0.000 1.760 177 C CB -1.444 26.157 27.740 -0.233 0.000 2.051 177 C HN 0.542 nan 8.230 nan 0.000 0.467 178 Q N -0.025 119.734 119.800 -0.069 0.000 2.135 178 Q HA -0.217 4.168 4.340 0.074 0.000 0.204 178 Q C 2.394 178.387 176.000 -0.012 0.000 0.981 178 Q CA 1.243 57.035 55.803 -0.017 0.000 0.856 178 Q CB -0.326 28.411 28.738 -0.002 0.000 0.902 178 Q HN 0.706 nan 8.270 nan 0.000 0.425 179 Q N 0.299 120.090 119.800 -0.015 0.000 2.297 179 Q HA -0.091 4.293 4.340 0.074 0.000 0.208 179 Q C 0.589 176.590 176.000 0.003 0.000 0.981 179 Q CA 0.864 56.664 55.803 -0.006 0.000 0.876 179 Q CB -0.058 28.680 28.738 -0.000 0.000 0.921 179 Q HN 0.377 nan 8.270 nan 0.000 0.446 180 N N -0.635 118.071 118.700 0.011 0.000 2.467 180 N HA 0.146 4.930 4.740 0.074 0.000 0.278 180 N C 0.323 175.852 175.510 0.032 0.000 1.306 180 N CA 0.540 53.604 53.050 0.025 0.000 0.905 180 N CB 1.186 39.699 38.487 0.043 0.000 1.236 180 N HN 0.282 nan 8.380 nan 0.000 0.509 181 G N 0.742 109.556 108.800 0.023 0.000 2.200 181 G HA2 -0.295 3.710 3.960 0.074 0.000 0.267 181 G HA3 -0.295 3.710 3.960 0.074 0.000 0.267 181 G C 0.205 175.136 174.900 0.052 0.000 0.993 181 G CA 0.499 45.619 45.100 0.033 0.000 0.701 181 G HN 0.346 nan 8.290 nan 0.000 0.524 182 L N -0.577 120.679 121.223 0.055 0.000 2.421 182 L HA 0.643 5.027 4.340 0.074 0.000 0.263 182 L C 0.739 177.659 176.870 0.084 0.000 1.122 182 L CA -1.116 53.774 54.840 0.082 0.000 0.804 182 L CB 1.407 43.517 42.059 0.085 0.000 1.150 182 L HN -0.091 nan 8.230 nan 0.000 0.457 183 V N 2.723 122.717 119.914 0.133 0.000 2.394 183 V HA 0.332 4.496 4.120 0.074 0.000 0.282 183 V C -2.034 174.126 176.094 0.111 0.000 1.031 183 V CA -1.536 60.815 62.300 0.086 0.000 0.881 183 V CB 1.878 33.742 31.823 0.068 0.000 0.982 183 V HN 0.604 nan 8.190 nan 0.000 0.451 184 P HA 0.348 nan 4.420 nan 0.000 0.285 184 P C -0.741 176.619 177.300 0.101 0.000 1.259 184 P CA -0.205 62.893 63.100 -0.003 0.000 0.794 184 P CB 1.159 32.665 31.700 -0.323 0.000 0.940 185 I N 3.737 124.456 120.570 0.249 0.000 2.306 185 I HA 0.141 4.355 4.170 0.074 0.000 0.288 185 I C 0.177 176.434 176.117 0.233 0.000 1.036 185 I CA -0.933 60.470 61.300 0.171 0.000 1.221 185 I CB 1.458 39.563 38.000 0.176 0.000 1.385 185 I HN 0.001 nan 8.210 nan 0.000 0.472 186 V N 6.943 126.933 119.914 0.128 0.000 2.338 186 V HA 0.080 4.245 4.120 0.074 0.000 0.255 186 V C 0.562 176.686 176.094 0.050 0.000 1.082 186 V CA -0.185 62.180 62.300 0.108 0.000 0.951 186 V CB 0.566 32.371 31.823 -0.031 0.000 1.102 186 V HN 0.676 nan 8.190 nan 0.000 0.489 187 E N 8.171 128.417 120.200 0.076 0.000 2.167 187 E HA 0.293 4.687 4.350 0.074 0.000 0.247 187 E C -2.456 174.167 176.600 0.039 0.000 0.961 187 E CA -2.035 54.389 56.400 0.040 0.000 0.797 187 E CB 1.216 30.942 29.700 0.044 0.000 1.182 187 E HN 0.432 nan 8.360 nan 0.000 0.437 188 P HA 0.140 nan 4.420 nan 0.000 0.251 188 P C -0.847 176.458 177.300 0.007 0.000 1.718 188 P CA -0.175 62.931 63.100 0.010 0.000 1.119 188 P CB 0.276 31.968 31.700 -0.014 0.000 1.762 189 E N 2.728 122.932 120.200 0.008 0.000 2.229 189 E HA 0.236 4.630 4.350 0.074 0.000 0.283 189 E C -0.677 175.922 176.600 -0.001 0.000 1.030 189 E CA -0.738 55.666 56.400 0.007 0.000 0.836 189 E CB 0.787 30.487 29.700 0.000 0.000 1.068 189 E HN 0.086 nan 8.360 nan 0.000 0.401 190 V N 6.950 126.865 119.914 0.002 0.000 2.339 190 V HA 0.094 4.258 4.120 0.074 0.000 0.261 190 V C 0.507 176.599 176.094 -0.004 0.000 1.058 190 V CA -0.638 61.653 62.300 -0.014 0.000 0.897 190 V CB 0.135 31.941 31.823 -0.029 0.000 1.052 190 V HN 0.723 nan 8.190 nan 0.000 0.480 191 I N 8.764 129.329 120.570 -0.008 0.000 2.880 191 I HA 0.060 4.274 4.170 0.074 0.000 0.296 191 I C -0.454 175.693 176.117 0.050 0.000 1.220 191 I CA -1.322 59.981 61.300 0.005 0.000 1.435 191 I CB 0.834 38.829 38.000 -0.007 0.000 1.339 191 I HN 0.451 nan 8.210 nan 0.000 0.583 192 P HA -0.004 nan 4.420 nan 0.000 0.240 192 P C -0.128 177.274 177.300 0.169 0.000 1.190 192 P CA 0.016 63.204 63.100 0.146 0.000 0.781 192 P CB 0.161 31.903 31.700 0.069 0.000 0.931 193 D N 1.013 121.474 120.400 0.101 0.000 2.571 193 D HA 0.297 4.981 4.640 0.074 0.000 0.231 193 D C 1.469 177.877 176.300 0.180 0.000 1.133 193 D CA 2.047 56.107 54.000 0.100 0.000 0.862 193 D CB -0.158 40.671 40.800 0.049 0.000 1.179 193 D HN 0.301 nan 8.370 nan 0.000 0.474 194 G N 2.020 110.890 108.800 0.117 0.000 2.466 194 G HA2 -0.039 3.966 3.960 0.074 0.000 0.316 194 G HA3 -0.039 3.966 3.960 0.074 0.000 0.316 194 G C -0.487 174.388 174.900 -0.040 0.000 1.270 194 G CA -0.029 45.131 45.100 0.100 0.000 0.982 194 G HN 0.571 nan 8.290 nan 0.000 0.506 195 D N -0.737 119.661 120.400 -0.004 0.000 2.501 195 D HA 0.135 4.819 4.640 0.074 0.000 0.224 195 D C 1.001 177.251 176.300 -0.083 0.000 1.202 195 D CA 0.347 54.301 54.000 -0.076 0.000 0.829 195 D CB -0.742 40.050 40.800 -0.014 0.000 1.023 195 D HN 0.898 nan 8.370 nan 0.000 0.499 196 H N 0.232 119.344 119.070 0.071 0.000 2.767 196 H HA 0.283 4.884 4.556 0.074 0.000 0.380 196 H C -0.024 175.368 175.328 0.108 0.000 1.409 196 H CA 0.058 56.178 56.048 0.120 0.000 1.463 196 H CB 0.473 30.250 29.762 0.024 0.000 1.514 196 H HN 0.101 nan 8.280 nan 0.000 0.619 197 D N -0.201 120.346 120.400 0.245 0.000 2.560 197 D HA 0.060 4.744 4.640 0.074 0.000 0.277 197 D C 1.342 177.723 176.300 0.135 0.000 1.194 197 D CA -0.804 53.305 54.000 0.181 0.000 1.092 197 D CB 0.376 41.320 40.800 0.240 0.000 1.169 197 D HN 0.434 nan 8.370 nan 0.000 0.607 198 L N -0.491 120.705 121.223 -0.044 0.000 2.095 198 L HA 0.014 4.398 4.340 0.074 0.000 0.204 198 L C 2.044 178.929 176.870 0.025 0.000 1.080 198 L CA 1.810 56.545 54.840 -0.176 0.000 0.759 198 L CB -0.853 40.829 42.059 -0.628 0.000 0.914 198 L HN 0.583 nan 8.230 nan 0.000 0.439 199 E N -2.249 118.001 120.200 0.083 0.000 2.208 199 E HA -0.278 4.116 4.350 0.074 0.000 0.193 199 E C 1.990 178.721 176.600 0.217 0.000 0.988 199 E CA 1.210 57.688 56.400 0.131 0.000 0.828 199 E CB -0.624 29.148 29.700 0.120 0.000 0.763 199 E HN 0.525 nan 8.360 nan 0.000 0.478 200 H N 0.711 119.839 119.070 0.098 0.000 2.389 200 H HA -0.022 4.578 4.556 0.074 0.000 0.299 200 H C 1.781 177.167 175.328 0.097 0.000 1.081 200 H CA 0.980 57.080 56.048 0.085 0.000 1.345 200 H CB -0.581 29.238 29.762 0.095 0.000 1.393 200 H HN 0.418 nan 8.280 nan 0.000 0.520 201 C N 0.482 119.861 119.300 0.132 0.000 2.446 201 C HA -0.026 4.478 4.460 0.074 0.000 0.279 201 C C 2.739 177.770 174.990 0.069 0.000 1.366 201 C CA 1.109 60.124 59.018 -0.005 0.000 1.763 201 C CB -1.077 26.706 27.740 0.072 0.000 1.929 201 C HN 0.685 nan 8.230 nan 0.000 0.509 202 Q N -0.953 118.917 119.800 0.116 0.000 2.061 202 Q HA -0.272 4.112 4.340 0.074 0.000 0.204 202 Q C 2.054 178.122 176.000 0.115 0.000 0.984 202 Q CA 2.371 58.238 55.803 0.107 0.000 0.846 202 Q CB -0.532 28.274 28.738 0.112 0.000 0.902 202 Q HN 0.876 nan 8.270 nan 0.000 0.421 203 Y N 0.054 120.396 120.300 0.070 0.000 2.145 203 Y HA -0.235 4.359 4.550 0.074 0.000 0.286 203 Y C 2.018 177.953 175.900 0.059 0.000 1.145 203 Y CA 1.717 59.862 58.100 0.074 0.000 1.148 203 Y CB -0.254 38.273 38.460 0.113 0.000 0.981 203 Y HN -0.052 nan 8.280 nan 0.000 0.507 204 V N -0.457 119.602 119.914 0.241 0.000 2.358 204 V HA -0.273 3.892 4.120 0.074 0.000 0.246 204 V C 2.255 178.355 176.094 0.010 0.000 1.047 204 V CA 2.378 64.752 62.300 0.124 0.000 1.035 204 V CB -0.828 31.027 31.823 0.053 0.000 0.658 204 V HN 0.505 nan 8.190 nan 0.000 0.452 205 T N -0.170 114.391 114.554 0.011 0.000 2.777 205 T HA -0.171 4.223 4.350 0.074 0.000 0.266 205 T C 1.731 176.424 174.700 -0.012 0.000 1.040 205 T CA 1.608 63.711 62.100 0.006 0.000 1.141 205 T CB -0.211 68.674 68.868 0.027 0.000 0.868 205 T HN 0.628 nan 8.240 nan 0.000 0.444 206 E N 0.933 121.109 120.200 -0.041 0.000 2.150 206 E HA -0.110 4.284 4.350 0.074 0.000 0.193 206 E C 2.183 178.730 176.600 -0.088 0.000 0.985 206 E CA 0.722 57.086 56.400 -0.059 0.000 0.814 206 E CB -0.094 29.555 29.700 -0.085 0.000 0.752 206 E HN 0.429 nan 8.360 nan 0.000 0.466 207 K N 1.355 121.667 120.400 -0.146 0.000 2.148 207 K HA -0.096 4.268 4.320 0.074 0.000 0.204 207 K C 1.950 178.526 176.600 -0.040 0.000 1.050 207 K CA 0.812 57.031 56.287 -0.112 0.000 0.942 207 K CB 0.202 32.603 32.500 -0.164 0.000 0.724 207 K HN -0.035 nan 8.250 nan 0.000 0.446 208 V N 1.697 121.597 119.914 -0.022 0.000 2.667 208 V HA -0.177 3.988 4.120 0.074 0.000 0.252 208 V C 2.071 178.170 176.094 0.009 0.000 1.065 208 V CA 1.208 63.504 62.300 -0.006 0.000 1.083 208 V CB -0.314 31.505 31.823 -0.005 0.000 0.692 208 V HN 0.309 nan 8.190 nan 0.000 0.468 209 L N 0.016 121.260 121.223 0.035 0.000 2.270 209 L HA 0.100 4.484 4.340 0.074 0.000 0.210 209 L C 2.641 179.614 176.870 0.172 0.000 1.104 209 L CA 1.006 55.919 54.840 0.122 0.000 0.804 209 L CB -0.676 41.466 42.059 0.139 0.000 0.937 209 L HN 0.316 nan 8.230 nan 0.000 0.450 210 A N 0.427 123.291 122.820 0.074 0.000 2.015 210 A HA -0.035 4.330 4.320 0.074 0.000 0.219 210 A C 2.533 180.153 177.584 0.059 0.000 1.163 210 A CA 1.447 53.525 52.037 0.068 0.000 0.646 210 A CB -0.382 18.627 19.000 0.013 0.000 0.806 210 A HN 0.355 nan 8.150 nan 0.000 0.448 211 A N -0.479 122.354 122.820 0.023 0.000 1.855 211 A HA 0.007 4.371 4.320 0.074 0.000 0.215 211 A C 2.200 179.761 177.584 -0.038 0.000 1.191 211 A CA 1.695 53.730 52.037 -0.003 0.000 0.613 211 A CB -1.028 17.964 19.000 -0.012 0.000 0.829 211 A HN 0.352 nan 8.150 nan 0.000 0.442 212 V N -1.266 118.602 119.914 -0.077 0.000 2.332 212 V HA -0.294 3.870 4.120 0.074 0.000 0.248 212 V C 2.407 178.318 176.094 -0.305 0.000 1.055 212 V CA 2.088 64.250 62.300 -0.230 0.000 1.038 212 V CB -1.004 30.637 31.823 -0.304 0.000 0.651 212 V HN 0.654 nan 8.190 nan 0.000 0.450 213 Y N 0.375 120.653 120.300 -0.036 0.000 2.181 213 Y HA -0.232 4.362 4.550 0.073 0.000 0.288 213 Y C 2.503 178.390 175.900 -0.021 0.000 1.146 213 Y CA 2.027 60.109 58.100 -0.031 0.000 1.164 213 Y CB -0.435 38.009 38.460 -0.027 0.000 0.982 213 Y HN 0.150 nan 8.280 nan 0.000 0.515 214 K N 0.795 121.246 120.400 0.085 0.000 2.032 214 K HA -0.159 4.205 4.320 0.074 0.000 0.209 214 K C 2.186 178.801 176.600 0.025 0.000 1.048 214 K CA 1.695 58.014 56.287 0.053 0.000 0.927 214 K CB -0.890 31.631 32.500 0.034 0.000 0.712 214 K HN 0.192 nan 8.250 nan 0.000 0.441 215 A N 0.327 123.141 122.820 -0.010 0.000 1.940 215 A HA -0.115 4.249 4.320 0.074 0.000 0.219 215 A C 2.117 179.708 177.584 0.013 0.000 1.176 215 A CA 1.599 53.639 52.037 0.005 0.000 0.631 215 A CB -0.650 18.297 19.000 -0.088 0.000 0.814 215 A HN 0.297 nan 8.150 nan 0.000 0.446 216 L N -0.004 121.163 121.223 -0.092 0.000 2.083 216 L HA -0.168 4.217 4.340 0.074 0.000 0.209 216 L C 2.171 179.055 176.870 0.022 0.000 1.083 216 L CA 2.130 56.919 54.840 -0.083 0.000 0.752 216 L CB -0.947 41.043 42.059 -0.115 0.000 0.899 216 L HN 0.607 nan 8.230 nan 0.000 0.433 217 N N -0.799 117.923 118.700 0.037 0.000 2.171 217 N HA -0.178 4.606 4.740 0.074 0.000 0.184 217 N C 1.441 176.930 175.510 -0.036 0.000 1.021 217 N CA 1.072 54.144 53.050 0.037 0.000 0.854 217 N CB 0.056 38.569 38.487 0.043 0.000 0.994 217 N HN 0.204 nan 8.380 nan 0.000 0.426 218 D N -0.679 119.700 120.400 -0.036 0.000 2.218 218 D HA -0.124 4.561 4.640 0.074 0.000 0.204 218 D C 0.742 176.787 176.300 -0.424 0.000 0.976 218 D CA 1.072 54.969 54.000 -0.172 0.000 0.853 218 D CB -0.232 40.542 40.800 -0.043 0.000 0.939 218 D HN 0.556 nan 8.370 nan 0.000 0.481 219 H N -0.922 117.978 119.070 -0.284 0.000 2.524 219 H HA 0.090 4.690 4.556 0.074 0.000 0.280 219 H C -0.144 175.144 175.328 -0.067 0.000 1.018 219 H CA -0.015 55.899 56.048 -0.224 0.000 1.165 219 H CB -0.014 29.680 29.762 -0.114 0.000 1.411 219 H HN 0.355 nan 8.280 nan 0.000 0.569 220 H N -1.336 117.797 119.070 0.104 0.000 2.741 220 H HA -0.131 4.474 4.556 0.082 0.000 0.305 220 H C -0.167 175.211 175.328 0.082 0.000 1.169 220 H CA 0.047 56.138 56.048 0.073 0.000 1.144 220 H CB -2.074 27.719 29.762 0.051 0.000 1.397 220 H HN 0.066 nan 8.280 nan 0.000 0.409 221 V N 0.863 120.874 119.914 0.161 0.000 2.583 221 V HA -0.037 4.127 4.120 0.074 0.000 0.287 221 V C 0.581 176.776 176.094 0.167 0.000 1.051 221 V CA -0.215 62.159 62.300 0.123 0.000 1.010 221 V CB 0.376 32.218 31.823 0.032 0.000 0.988 221 V HN 0.384 nan 8.190 nan 0.000 0.478 222 Y N 5.649 125.968 120.300 0.033 0.000 2.594 222 Y HA 0.246 4.843 4.550 0.079 0.000 0.344 222 Y C 1.050 176.969 175.900 0.032 0.000 1.185 222 Y CA -0.410 57.709 58.100 0.031 0.000 1.565 222 Y CB -0.161 38.309 38.460 0.016 0.000 1.415 222 Y HN 0.638 nan 8.280 nan 0.000 0.488 223 L N 2.547 123.685 121.223 -0.143 0.000 2.089 223 L HA -0.277 4.107 4.340 0.074 0.000 0.213 223 L C 1.716 178.408 176.870 -0.296 0.000 1.079 223 L CA 1.671 56.428 54.840 -0.139 0.000 0.758 223 L CB -0.187 41.848 42.059 -0.040 0.000 0.891 223 L HN 0.490 nan 8.230 nan 0.000 0.433 224 E N -0.115 119.680 120.200 -0.676 0.000 2.401 224 E HA -0.114 4.281 4.350 0.074 0.000 0.199 224 E C 1.615 177.979 176.600 -0.393 0.000 1.023 224 E CA 0.914 56.970 56.400 -0.574 0.000 0.859 224 E CB -0.137 29.083 29.700 -0.800 0.000 0.780 224 E HN 0.444 nan 8.360 nan 0.000 0.523 225 G N -0.526 108.049 108.800 -0.376 0.000 3.820 225 G HA2 0.139 4.143 3.960 0.074 0.000 0.293 225 G HA3 0.139 4.143 3.960 0.074 0.000 0.293 225 G C 0.128 175.035 174.900 0.012 0.000 1.152 225 G CA -0.179 44.921 45.100 0.001 0.000 0.921 225 G HN 0.024 nan 8.290 nan 0.000 0.544 226 T N -0.344 114.181 114.554 -0.050 0.000 2.645 226 T HA 0.780 5.174 4.350 0.074 0.000 0.273 226 T C -1.378 173.291 174.700 -0.051 0.000 0.960 226 T CA -0.399 61.682 62.100 -0.031 0.000 1.051 226 T CB 1.636 70.494 68.868 -0.016 0.000 1.366 226 T HN -0.057 nan 8.240 nan 0.000 0.536 227 L N 1.125 122.320 121.223 -0.047 0.000 2.724 227 L HA 0.575 4.959 4.340 0.074 0.000 0.258 227 L C -2.006 174.816 176.870 -0.079 0.000 0.967 227 L CA -0.801 53.981 54.840 -0.096 0.000 0.891 227 L CB 2.316 44.287 42.059 -0.146 0.000 1.456 227 L HN 0.537 nan 8.230 nan 0.000 0.416 228 L N 2.355 123.492 121.223 -0.142 0.000 2.354 228 L HA 0.606 4.990 4.340 0.074 0.000 0.264 228 L C -1.012 175.734 176.870 -0.208 0.000 1.008 228 L CA -0.150 54.615 54.840 -0.125 0.000 0.819 228 L CB 1.843 43.826 42.059 -0.127 0.000 1.339 228 L HN 0.587 nan 8.230 nan 0.000 0.420 229 K N 5.180 125.496 120.400 -0.140 0.000 2.814 229 K HA 0.491 4.855 4.320 0.074 0.000 0.205 229 K C -2.886 173.669 176.600 -0.075 0.000 1.093 229 K CA -1.300 54.907 56.287 -0.133 0.000 1.035 229 K CB 1.185 33.658 32.500 -0.044 0.000 1.220 229 K HN 0.421 nan 8.250 nan 0.000 0.576 230 P HA 0.175 nan 4.420 nan 0.000 0.281 230 P C -1.178 176.162 177.300 0.066 0.000 1.264 230 P CA -0.554 62.519 63.100 -0.045 0.000 0.824 230 P CB 1.002 32.645 31.700 -0.095 0.000 1.092 231 N N 0.666 119.425 118.700 0.098 0.000 2.463 231 N HA 0.380 5.164 4.740 0.074 0.000 0.270 231 N C 0.028 175.675 175.510 0.229 0.000 1.205 231 N CA -0.655 52.483 53.050 0.147 0.000 0.974 231 N CB 0.208 38.745 38.487 0.083 0.000 1.197 231 N HN 0.306 nan 8.380 nan 0.000 0.504 232 M N 0.575 120.302 119.600 0.212 0.000 2.274 232 M HA 0.216 4.741 4.480 0.074 0.000 0.344 232 M C -0.640 175.694 176.300 0.057 0.000 1.161 232 M CA -1.113 54.262 55.300 0.126 0.000 1.126 232 M CB 1.511 34.093 32.600 -0.030 0.000 1.522 232 M HN 0.305 nan 8.290 nan 0.000 0.461 233 V N 2.950 122.885 119.914 0.034 0.000 2.420 233 V HA 0.110 4.274 4.120 0.074 0.000 0.274 233 V C 0.434 176.500 176.094 -0.047 0.000 1.003 233 V CA 0.117 62.420 62.300 0.006 0.000 1.092 233 V CB -1.209 30.619 31.823 0.008 0.000 1.002 233 V HN 0.983 nan 8.190 nan 0.000 0.473 234 T N 2.282 116.815 114.554 -0.035 0.000 2.883 234 T HA 0.821 5.215 4.350 0.074 0.000 0.301 234 T C -0.168 174.492 174.700 -0.066 0.000 1.158 234 T CA -0.282 61.768 62.100 -0.084 0.000 1.007 234 T CB 1.910 70.758 68.868 -0.032 0.000 1.186 234 T HN 0.859 nan 8.240 nan 0.000 0.499 235 A N 0.849 123.571 122.820 -0.163 0.000 2.386 235 A HA 0.689 5.053 4.320 0.074 0.000 0.246 235 A C 1.058 178.552 177.584 -0.149 0.000 1.089 235 A CA -0.036 51.940 52.037 -0.102 0.000 0.790 235 A CB -0.733 18.276 19.000 0.015 0.000 1.042 235 A HN 1.430 nan 8.150 nan 0.000 0.497 236 G N -1.696 106.778 108.800 -0.544 0.000 2.636 236 G HA2 0.286 4.290 3.960 0.074 0.000 0.246 236 G HA3 0.286 4.290 3.960 0.074 0.000 0.246 236 G C 0.610 175.393 174.900 -0.195 0.000 1.216 236 G CA 0.323 45.000 45.100 -0.705 0.000 0.854 236 G HN 0.964 nan 8.290 nan 0.000 0.572 237 H N 0.868 119.840 119.070 -0.163 0.000 2.422 237 H HA -0.055 4.545 4.556 0.074 0.000 0.298 237 H C 2.417 177.704 175.328 -0.068 0.000 1.098 237 H CA 2.165 58.167 56.048 -0.077 0.000 1.315 237 H CB 0.206 29.942 29.762 -0.043 0.000 1.382 237 H HN 0.438 nan 8.280 nan 0.000 0.523 238 A N -1.026 121.745 122.820 -0.081 0.000 2.348 238 A HA 0.164 4.528 4.320 0.074 0.000 0.224 238 A C 0.747 178.273 177.584 -0.096 0.000 1.227 238 A CA 0.064 52.041 52.037 -0.101 0.000 0.885 238 A CB -0.764 18.218 19.000 -0.030 0.000 0.933 238 A HN 0.449 nan 8.150 nan 0.000 0.506 239 C N 1.853 121.087 119.300 -0.110 0.000 2.634 239 C HA 0.299 4.803 4.460 0.074 0.000 0.418 239 C C 2.199 177.165 174.990 -0.039 0.000 1.373 239 C CA 0.934 59.919 59.018 -0.055 0.000 1.756 239 C CB -0.356 27.375 27.740 -0.014 0.000 2.589 239 C HN 0.648 nan 8.230 nan 0.000 0.602 240 T N 2.193 116.730 114.554 -0.029 0.000 3.081 240 T HA 0.100 4.494 4.350 0.074 0.000 0.255 240 T C 0.606 175.272 174.700 -0.055 0.000 1.113 240 T CA 0.347 62.422 62.100 -0.043 0.000 1.082 240 T CB -0.086 68.758 68.868 -0.040 0.000 0.939 240 T HN 0.796 nan 8.240 nan 0.000 0.506 241 K N 1.206 121.572 120.400 -0.056 0.000 2.149 241 K HA 0.458 4.822 4.320 0.074 0.000 0.245 241 K C -0.034 176.431 176.600 -0.225 0.000 1.024 241 K CA -0.519 55.658 56.287 -0.184 0.000 0.899 241 K CB 0.428 32.709 32.500 -0.365 0.000 1.038 241 K HN -0.004 nan 8.250 nan 0.000 0.496 242 K N 1.141 121.297 120.400 -0.406 0.000 2.426 242 K HA 0.433 4.797 4.320 0.074 0.000 0.251 242 K C -1.238 175.111 176.600 -0.418 0.000 0.941 242 K CA -0.713 55.430 56.287 -0.239 0.000 0.808 242 K CB 1.661 34.086 32.500 -0.124 0.000 1.265 242 K HN 0.502 nan 8.250 nan 0.000 0.432 243 Y N -1.077 119.215 120.300 -0.014 0.000 2.655 243 Y HA 0.320 4.914 4.550 0.074 0.000 0.336 243 Y C 0.199 176.091 175.900 -0.014 0.000 1.154 243 Y CA -0.780 57.315 58.100 -0.009 0.000 1.055 243 Y CB 2.443 40.901 38.460 -0.004 0.000 1.295 243 Y HN 0.395 nan 8.280 nan 0.000 0.465 244 T N 2.197 116.846 114.554 0.158 0.000 2.895 244 T HA 0.284 4.678 4.350 0.074 0.000 0.283 244 T C -2.005 172.723 174.700 0.047 0.000 1.014 244 T CA -2.162 59.980 62.100 0.071 0.000 1.037 244 T CB 1.311 70.212 68.868 0.055 0.000 1.006 244 T HN 0.303 nan 8.240 nan 0.000 0.468 245 P HA -0.155 nan 4.420 nan 0.000 0.216 245 P C 1.095 178.382 177.300 -0.021 0.000 1.167 245 P CA 1.345 64.429 63.100 -0.027 0.000 0.914 245 P CB 0.219 31.885 31.700 -0.057 0.000 0.793 246 E N -0.799 119.394 120.200 -0.010 0.000 2.160 246 E HA -0.207 4.187 4.350 0.074 0.000 0.195 246 E C 2.128 178.733 176.600 0.009 0.000 0.991 246 E CA 1.243 57.641 56.400 -0.003 0.000 0.810 246 E CB -0.718 28.985 29.700 0.005 0.000 0.742 246 E HN 0.444 nan 8.360 nan 0.000 0.466 247 Q N -0.355 119.465 119.800 0.034 0.000 2.049 247 Q HA -0.060 4.324 4.340 0.074 0.000 0.198 247 Q C 2.226 178.224 176.000 -0.003 0.000 0.971 247 Q CA 1.279 57.114 55.803 0.054 0.000 0.833 247 Q CB 0.024 28.854 28.738 0.154 0.000 0.896 247 Q HN 0.167 nan 8.270 nan 0.000 0.434 248 V N 1.183 121.082 119.914 -0.025 0.000 2.407 248 V HA -0.287 3.877 4.120 0.074 0.000 0.248 248 V C 2.276 178.327 176.094 -0.072 0.000 1.055 248 V CA 1.744 64.001 62.300 -0.072 0.000 1.049 248 V CB -1.049 30.727 31.823 -0.079 0.000 0.662 248 V HN 0.392 nan 8.190 nan 0.000 0.455 249 A N -0.286 122.497 122.820 -0.062 0.000 1.883 249 A HA -0.312 4.052 4.320 0.074 0.000 0.217 249 A C 2.196 179.763 177.584 -0.029 0.000 1.186 249 A CA 2.591 54.589 52.037 -0.065 0.000 0.624 249 A CB -0.551 18.420 19.000 -0.048 0.000 0.822 249 A HN 0.487 nan 8.150 nan 0.000 0.444 250 M N 0.014 119.608 119.600 -0.011 0.000 2.117 250 M HA -0.010 4.515 4.480 0.074 0.000 0.262 250 M C 2.170 178.483 176.300 0.022 0.000 1.065 250 M CA 1.735 57.038 55.300 0.005 0.000 1.114 250 M CB -0.534 32.075 32.600 0.015 0.000 1.361 250 M HN 0.389 nan 8.290 nan 0.000 0.408 251 A N -1.020 121.807 122.820 0.012 0.000 1.892 251 A HA -0.204 4.160 4.320 0.074 0.000 0.218 251 A C 2.234 179.843 177.584 0.041 0.000 1.188 251 A CA 2.538 54.586 52.037 0.020 0.000 0.631 251 A CB -1.480 17.505 19.000 -0.025 0.000 0.822 251 A HN 0.567 nan 8.150 nan 0.000 0.447 252 T N -0.533 114.033 114.554 0.019 0.000 2.668 252 T HA -0.088 4.306 4.350 0.074 0.000 0.262 252 T C 1.884 176.653 174.700 0.115 0.000 1.045 252 T CA 1.640 63.773 62.100 0.054 0.000 1.152 252 T CB -0.454 68.396 68.868 -0.030 0.000 0.864 252 T HN 0.143 nan 8.240 nan 0.000 0.419 253 V N 1.693 121.666 119.914 0.098 0.000 2.594 253 V HA -0.168 3.996 4.120 0.074 0.000 0.253 253 V C 2.678 178.879 176.094 0.177 0.000 1.069 253 V CA 1.725 64.124 62.300 0.166 0.000 1.082 253 V CB -1.206 30.680 31.823 0.106 0.000 0.680 253 V HN 0.543 nan 8.190 nan 0.000 0.469 254 T N 0.592 115.230 114.554 0.140 0.000 2.674 254 T HA -0.179 4.215 4.350 0.074 0.000 0.265 254 T C 2.141 177.064 174.700 0.372 0.000 1.039 254 T CA 1.814 64.071 62.100 0.261 0.000 1.150 254 T CB -0.412 68.554 68.868 0.164 0.000 0.864 254 T HN 0.593 nan 8.240 nan 0.000 0.427 255 A N 1.240 124.180 122.820 0.200 0.000 1.883 255 A HA -0.041 4.323 4.320 0.074 0.000 0.217 255 A C 2.309 179.979 177.584 0.143 0.000 1.186 255 A CA 1.426 53.544 52.037 0.136 0.000 0.624 255 A CB -0.929 18.129 19.000 0.097 0.000 0.822 255 A HN 0.501 nan 8.150 nan 0.000 0.444 256 L N -0.401 120.922 121.223 0.168 0.000 2.093 256 L HA -0.177 4.207 4.340 0.074 0.000 0.208 256 L C 2.654 179.719 176.870 0.325 0.000 1.085 256 L CA 1.416 56.318 54.840 0.105 0.000 0.755 256 L CB -0.853 41.177 42.059 -0.048 0.000 0.904 256 L HN 0.752 nan 8.230 nan 0.000 0.435 257 H N 0.965 120.205 119.070 0.284 0.000 2.529 257 H HA -0.013 4.588 4.556 0.074 0.000 0.277 257 H C 1.717 177.136 175.328 0.151 0.000 0.999 257 H CA 0.608 56.842 56.048 0.309 0.000 1.256 257 H CB -0.026 29.869 29.762 0.222 0.000 1.402 257 H HN 0.383 nan 8.280 nan 0.000 0.566 258 R N 0.822 121.287 120.500 -0.057 0.000 2.246 258 R HA 0.052 4.436 4.340 0.074 0.000 0.199 258 R C 1.278 177.539 176.300 -0.065 0.000 0.984 258 R CA 1.221 57.216 56.100 -0.176 0.000 1.015 258 R CB -0.060 30.148 30.300 -0.154 0.000 0.930 258 R HN 0.500 nan 8.270 nan 0.000 0.475 259 T N -2.829 111.717 114.554 -0.013 0.000 2.954 259 T HA 0.198 4.592 4.350 0.074 0.000 0.252 259 T C 0.641 175.246 174.700 -0.158 0.000 0.983 259 T CA -0.278 61.797 62.100 -0.042 0.000 0.941 259 T CB 0.256 69.126 68.868 0.002 0.000 1.141 259 T HN -0.116 nan 8.240 nan 0.000 0.500 260 V N 4.569 124.351 119.914 -0.221 0.000 2.368 260 V HA 0.395 4.559 4.120 0.074 0.000 0.266 260 V C -2.478 173.534 176.094 -0.137 0.000 1.045 260 V CA -2.081 59.908 62.300 -0.518 0.000 0.899 260 V CB 0.612 32.131 31.823 -0.507 0.000 1.006 260 V HN 0.236 nan 8.190 nan 0.000 0.470 261 P HA 0.136 nan 4.420 nan 0.000 0.269 261 P C 0.777 178.160 177.300 0.139 0.000 1.209 261 P CA -0.048 63.011 63.100 -0.069 0.000 0.776 261 P CB 0.892 32.518 31.700 -0.125 0.000 0.876 262 A N 3.373 126.222 122.820 0.049 0.000 1.978 262 A HA -0.176 4.189 4.320 0.074 0.000 0.220 262 A C 2.089 179.684 177.584 0.020 0.000 1.170 262 A CA 2.024 54.027 52.037 -0.057 0.000 0.636 262 A CB -1.595 17.297 19.000 -0.181 0.000 0.810 262 A HN 0.566 nan 8.150 nan 0.000 0.448 263 A N -0.642 122.176 122.820 -0.003 0.000 2.131 263 A HA 0.169 4.533 4.320 0.074 0.000 0.220 263 A C 1.017 178.591 177.584 -0.016 0.000 1.158 263 A CA 0.950 52.967 52.037 -0.033 0.000 0.665 263 A CB -0.674 18.281 19.000 -0.075 0.000 0.795 263 A HN 0.317 nan 8.150 nan 0.000 0.460 264 V N 2.110 122.062 119.914 0.063 0.000 2.455 264 V HA 0.084 4.248 4.120 0.074 0.000 0.273 264 V C -0.843 175.313 176.094 0.103 0.000 1.045 264 V CA -0.803 61.521 62.300 0.041 0.000 0.976 264 V CB 1.212 33.039 31.823 0.007 0.000 0.993 264 V HN 0.354 nan 8.190 nan 0.000 0.475 265 P HA 0.011 nan 4.420 nan 0.000 0.217 265 P C 0.591 177.928 177.300 0.060 0.000 1.150 265 P CA 1.124 64.245 63.100 0.035 0.000 0.832 265 P CB 0.505 32.190 31.700 -0.024 0.000 0.787 266 G N -0.175 108.618 108.800 -0.012 0.000 2.733 266 G HA2 0.575 4.579 3.960 0.074 0.000 0.297 266 G HA3 0.575 4.579 3.960 0.074 0.000 0.297 266 G C -1.799 172.985 174.900 -0.193 0.000 1.422 266 G CA -0.564 44.500 45.100 -0.060 0.000 0.942 266 G HN 0.212 nan 8.290 nan 0.000 0.510 267 I N -0.401 120.002 120.570 -0.280 0.000 2.466 267 I HA 0.683 4.897 4.170 0.074 0.000 0.289 267 I C -1.269 174.530 176.117 -0.529 0.000 1.026 267 I CA -0.839 60.174 61.300 -0.478 0.000 1.078 267 I CB 1.774 39.357 38.000 -0.696 0.000 1.249 267 I HN 0.399 nan 8.210 nan 0.000 0.429 268 C N 7.570 126.574 119.300 -0.493 0.000 2.362 268 C HA 0.494 4.998 4.460 0.074 0.000 0.309 268 C C -0.027 174.799 174.990 -0.273 0.000 1.110 268 C CA -0.549 58.262 59.018 -0.345 0.000 1.485 268 C CB -0.507 27.064 27.740 -0.281 0.000 1.949 268 C HN 0.671 nan 8.230 nan 0.000 0.419 269 F N 3.553 123.532 119.950 0.049 0.000 2.553 269 F HA 0.356 4.927 4.527 0.075 0.000 0.356 269 F C 0.792 176.755 175.800 0.271 0.000 1.142 269 F CA -0.283 57.809 58.000 0.152 0.000 1.322 269 F CB 0.358 39.482 39.000 0.208 0.000 1.126 269 F HN 0.428 nan 8.300 nan 0.000 0.599 270 L N 0.008 121.437 121.223 0.344 0.000 2.440 270 L HA 0.708 5.092 4.340 0.074 0.000 0.262 270 L C 0.641 177.642 176.870 0.218 0.000 1.072 270 L CA -0.263 54.750 54.840 0.287 0.000 0.798 270 L CB 1.005 43.150 42.059 0.143 0.000 1.307 270 L HN 0.594 nan 8.230 nan 0.000 0.475 271 S N -2.601 113.116 115.700 0.030 0.000 2.653 271 S HA 0.281 4.795 4.470 0.074 0.000 0.259 271 S C 1.165 175.708 174.600 -0.096 0.000 1.076 271 S CA 0.193 58.306 58.200 -0.145 0.000 1.051 271 S CB -0.677 62.189 63.200 -0.557 0.000 0.994 271 S HN 1.339 nan 8.310 nan 0.000 0.552 272 G N 1.466 110.229 108.800 -0.061 0.000 2.629 272 G HA2 0.260 4.264 3.960 0.074 0.000 0.334 272 G HA3 0.260 4.264 3.960 0.074 0.000 0.334 272 G C 1.106 175.961 174.900 -0.075 0.000 0.169 272 G CA 0.494 45.560 45.100 -0.057 0.000 1.174 272 G HN 1.756 nan 8.290 nan 0.000 0.506 273 G N 2.397 111.147 108.800 -0.083 0.000 2.784 273 G HA2 -0.224 3.780 3.960 0.074 0.000 0.204 273 G HA3 -0.224 3.780 3.960 0.074 0.000 0.204 273 G C 0.772 175.642 174.900 -0.050 0.000 1.300 273 G CA 0.158 45.212 45.100 -0.077 0.000 0.863 273 G HN 0.976 nan 8.290 nan 0.000 0.541 274 M N 2.979 122.541 119.600 -0.062 0.000 2.235 274 M HA 0.329 4.854 4.480 0.074 0.000 0.336 274 M C 1.526 177.780 176.300 -0.077 0.000 1.146 274 M CA 0.711 55.973 55.300 -0.063 0.000 1.018 274 M CB 0.580 33.119 32.600 -0.102 0.000 1.694 274 M HN 0.776 nan 8.290 nan 0.000 0.451 275 S N 2.055 117.729 115.700 -0.042 0.000 2.572 275 S HA 0.014 4.528 4.470 0.074 0.000 0.267 275 S C 0.774 175.333 174.600 -0.070 0.000 1.361 275 S CA -0.418 57.761 58.200 -0.036 0.000 1.009 275 S CB 0.644 63.839 63.200 -0.008 0.000 0.888 275 S HN 0.775 nan 8.310 nan 0.000 0.553 276 E N 0.509 120.679 120.200 -0.050 0.000 2.085 276 E HA -0.208 4.186 4.350 0.074 0.000 0.194 276 E C 1.895 178.467 176.600 -0.046 0.000 0.994 276 E CA 1.505 57.874 56.400 -0.052 0.000 0.801 276 E CB -0.152 29.543 29.700 -0.009 0.000 0.743 276 E HN 0.820 nan 8.360 nan 0.000 0.453 277 E N 1.026 121.221 120.200 -0.008 0.000 2.072 277 E HA -0.162 4.232 4.350 0.074 0.000 0.191 277 E C 1.539 178.141 176.600 0.003 0.000 0.985 277 E CA 1.269 57.684 56.400 0.025 0.000 0.801 277 E CB 0.024 29.773 29.700 0.082 0.000 0.750 277 E HN 0.163 nan 8.360 nan 0.000 0.452 278 D N -0.047 120.344 120.400 -0.015 0.000 2.097 278 D HA -0.117 4.567 4.640 0.074 0.000 0.197 278 D C 1.809 178.073 176.300 -0.061 0.000 0.984 278 D CA 1.438 55.421 54.000 -0.029 0.000 0.826 278 D CB -0.467 40.319 40.800 -0.024 0.000 0.973 278 D HN 0.289 nan 8.370 nan 0.000 0.460 279 A N 0.650 123.405 122.820 -0.110 0.000 1.986 279 A HA -0.203 4.161 4.320 0.074 0.000 0.220 279 A C 2.335 179.914 177.584 -0.008 0.000 1.171 279 A CA 2.220 54.172 52.037 -0.142 0.000 0.640 279 A CB -0.827 17.865 19.000 -0.513 0.000 0.811 279 A HN 0.253 nan 8.150 nan 0.000 0.451 280 T N 0.052 114.561 114.554 -0.074 0.000 2.809 280 T HA 0.035 4.429 4.350 0.074 0.000 0.260 280 T C 1.849 176.465 174.700 -0.141 0.000 1.039 280 T CA 1.165 63.157 62.100 -0.179 0.000 1.141 280 T CB -0.315 68.279 68.868 -0.456 0.000 0.869 280 T HN 0.356 nan 8.240 nan 0.000 0.437 281 L N 1.274 122.463 121.223 -0.056 0.000 1.994 281 L HA -0.140 4.244 4.340 0.074 0.000 0.208 281 L C 2.653 179.501 176.870 -0.035 0.000 1.071 281 L CA 1.140 55.977 54.840 -0.005 0.000 0.745 281 L CB -0.758 41.275 42.059 -0.043 0.000 0.892 281 L HN 0.203 nan 8.230 nan 0.000 0.431 282 N N 0.315 118.983 118.700 -0.053 0.000 2.060 282 N HA -0.241 4.543 4.740 0.074 0.000 0.195 282 N C 1.741 177.190 175.510 -0.103 0.000 1.028 282 N CA 1.360 54.361 53.050 -0.082 0.000 0.861 282 N CB -0.595 37.834 38.487 -0.097 0.000 1.029 282 N HN 0.157 nan 8.380 nan 0.000 0.428 283 L N 1.589 122.774 121.223 -0.063 0.000 2.043 283 L HA -0.181 4.203 4.340 0.074 0.000 0.212 283 L C 1.849 178.723 176.870 0.007 0.000 1.075 283 L CA 1.766 56.588 54.840 -0.031 0.000 0.752 283 L CB -1.171 40.961 42.059 0.120 0.000 0.891 283 L HN 0.146 nan 8.230 nan 0.000 0.432 284 N N -0.332 118.380 118.700 0.020 0.000 2.043 284 N HA -0.188 4.596 4.740 0.074 0.000 0.193 284 N C 1.825 177.359 175.510 0.041 0.000 1.037 284 N CA 1.932 55.020 53.050 0.064 0.000 0.851 284 N CB -0.375 38.199 38.487 0.145 0.000 1.027 284 N HN 0.510 nan 8.380 nan 0.000 0.422 285 A N 0.597 123.418 122.820 0.003 0.000 1.877 285 A HA -0.102 4.262 4.320 0.074 0.000 0.216 285 A C 2.350 179.925 177.584 -0.015 0.000 1.186 285 A CA 1.346 53.376 52.037 -0.011 0.000 0.620 285 A CB -0.940 18.038 19.000 -0.037 0.000 0.822 285 A HN 0.423 nan 8.150 nan 0.000 0.443 286 I N -0.179 120.358 120.570 -0.054 0.000 2.143 286 I HA -0.365 3.850 4.170 0.074 0.000 0.245 286 I C 2.122 178.260 176.117 0.034 0.000 1.068 286 I CA 2.036 63.303 61.300 -0.054 0.000 1.326 286 I CB -0.457 37.420 38.000 -0.204 0.000 1.028 286 I HN 0.414 nan 8.210 nan 0.000 0.412 287 N N -0.018 118.715 118.700 0.055 0.000 2.457 287 N HA -0.002 4.782 4.740 0.074 0.000 0.180 287 N C 1.482 177.027 175.510 0.058 0.000 1.050 287 N CA 0.544 53.644 53.050 0.083 0.000 0.906 287 N CB 0.115 38.658 38.487 0.093 0.000 0.968 287 N HN 0.288 nan 8.380 nan 0.000 0.445 288 L N -0.437 120.810 121.223 0.041 0.000 2.567 288 L HA 0.183 4.567 4.340 0.074 0.000 0.225 288 L C 0.535 177.416 176.870 0.017 0.000 1.119 288 L CA -0.467 54.391 54.840 0.030 0.000 0.871 288 L CB -0.050 42.026 42.059 0.029 0.000 1.036 288 L HN 0.215 nan 8.230 nan 0.000 0.459 289 C N 2.613 121.922 119.300 0.016 0.000 2.634 289 C HA 0.079 4.583 4.460 0.074 0.000 0.417 289 C C -0.784 174.202 174.990 -0.008 0.000 1.334 289 C CA -0.973 58.046 59.018 0.002 0.000 1.829 289 C CB 0.298 28.041 27.740 0.005 0.000 2.665 289 C HN 0.167 nan 8.230 nan 0.000 0.614 290 P HA 0.105 nan 4.420 nan 0.000 0.258 290 P C 0.012 177.277 177.300 -0.058 0.000 1.403 290 P CA 0.311 63.394 63.100 -0.028 0.000 0.826 290 P CB -0.202 31.487 31.700 -0.019 0.000 1.414 291 L N 0.351 121.518 121.223 -0.094 0.000 2.569 291 L HA 0.503 4.888 4.340 0.074 0.000 0.247 291 L C -2.050 174.735 176.870 -0.143 0.000 1.135 291 L CA -2.672 52.059 54.840 -0.181 0.000 0.812 291 L CB -0.767 41.066 42.059 -0.376 0.000 1.431 291 L HN -0.237 nan 8.230 nan 0.000 0.499 292 P HA 0.211 nan 4.420 nan 0.000 0.276 292 P C -1.113 176.045 177.300 -0.236 0.000 1.235 292 P CA 0.034 63.046 63.100 -0.145 0.000 0.772 292 P CB 0.354 32.011 31.700 -0.072 0.000 0.871 293 K N 4.418 124.623 120.400 -0.324 0.000 2.752 293 K HA 0.187 4.551 4.320 0.074 0.000 0.199 293 K C -1.787 174.363 176.600 -0.750 0.000 1.069 293 K CA -1.170 54.791 56.287 -0.544 0.000 1.033 293 K CB 1.428 33.890 32.500 -0.063 0.000 1.229 293 K HN 0.340 nan 8.250 nan 0.000 0.572 294 P HA -0.135 nan 4.420 nan 0.000 0.225 294 P C -0.440 176.484 177.300 -0.626 0.000 1.148 294 P CA 0.838 63.418 63.100 -0.868 0.000 0.779 294 P CB 0.198 31.378 31.700 -0.866 0.000 0.780 295 W N -0.155 121.128 121.300 -0.028 0.000 2.647 295 W HA 0.473 5.177 4.660 0.073 0.000 0.353 295 W C 0.055 176.555 176.519 -0.031 0.000 1.080 295 W CA -1.434 55.885 57.345 -0.043 0.000 1.208 295 W CB 0.286 29.706 29.460 -0.066 0.000 1.396 295 W HN -0.407 nan 8.180 nan 0.000 0.573 296 K N 1.769 122.313 120.400 0.241 0.000 2.436 296 K HA 0.234 4.598 4.320 0.074 0.000 0.275 296 K C -0.437 176.267 176.600 0.174 0.000 0.999 296 K CA -0.138 56.238 56.287 0.148 0.000 0.980 296 K CB 0.286 32.809 32.500 0.038 0.000 0.919 296 K HN 0.408 nan 8.250 nan 0.000 0.484 297 L N 1.716 123.054 121.223 0.192 0.000 2.298 297 L HA 0.331 4.715 4.340 0.074 0.000 0.284 297 L C 0.542 177.531 176.870 0.199 0.000 1.013 297 L CA -0.139 54.845 54.840 0.239 0.000 0.824 297 L CB 1.565 43.865 42.059 0.403 0.000 1.221 297 L HN 0.723 nan 8.230 nan 0.000 0.418 298 S N 2.487 118.249 115.700 0.103 0.000 3.629 298 S HA 0.702 5.217 4.470 0.074 0.000 0.319 298 S C -1.322 173.273 174.600 -0.008 0.000 1.149 298 S CA -0.466 57.758 58.200 0.040 0.000 1.099 298 S CB 0.880 63.956 63.200 -0.207 0.000 1.433 298 S HN 0.302 nan 8.310 nan 0.000 0.736 299 F N 0.359 120.158 119.950 -0.253 0.000 2.654 299 F HA 0.903 5.475 4.527 0.075 0.000 0.334 299 F C -0.121 175.441 175.800 -0.396 0.000 1.078 299 F CA -0.586 57.056 58.000 -0.596 0.000 0.986 299 F CB 1.683 39.737 39.000 -1.578 0.000 1.362 299 F HN 0.487 nan 8.300 nan 0.000 0.498 300 S N 0.616 116.275 115.700 -0.069 0.000 2.849 300 S HA 0.343 4.857 4.470 0.074 0.000 0.141 300 S C -1.906 172.926 174.600 0.388 0.000 1.109 300 S CA -0.374 57.870 58.200 0.072 0.000 1.106 300 S CB -0.785 62.410 63.200 -0.008 0.000 1.637 300 S HN 0.742 nan 8.310 nan 0.000 0.457 301 Y N 0.734 121.215 120.300 0.302 0.000 2.496 301 Y HA 0.635 5.229 4.550 0.074 0.000 0.331 301 Y C 1.392 177.394 175.900 0.170 0.000 1.140 301 Y CA -0.825 57.405 58.100 0.216 0.000 1.166 301 Y CB 2.225 40.822 38.460 0.229 0.000 1.249 301 Y HN 0.574 nan 8.280 nan 0.000 0.479 302 G N 0.791 109.743 108.800 0.253 0.000 2.451 302 G HA2 0.031 4.035 3.960 0.074 0.000 0.188 302 G HA3 0.031 4.035 3.960 0.074 0.000 0.188 302 G C 1.088 176.043 174.900 0.092 0.000 1.512 302 G CA -0.316 44.870 45.100 0.143 0.000 0.679 302 G HN 0.525 nan 8.290 nan 0.000 0.640 303 R N 1.039 121.557 120.500 0.031 0.000 2.073 303 R HA 0.063 4.447 4.340 0.074 0.000 0.234 303 R C 2.734 179.042 176.300 0.012 0.000 1.134 303 R CA 1.329 57.429 56.100 0.001 0.000 0.952 303 R CB -0.631 29.647 30.300 -0.036 0.000 0.850 303 R HN 0.298 nan 8.270 nan 0.000 0.433 304 A N 1.208 124.004 122.820 -0.040 0.000 2.186 304 A HA -0.065 4.300 4.320 0.074 0.000 0.219 304 A C 1.838 179.469 177.584 0.078 0.000 1.159 304 A CA 1.048 53.045 52.037 -0.066 0.000 0.680 304 A CB -0.260 18.532 19.000 -0.348 0.000 0.787 304 A HN 0.219 nan 8.150 nan 0.000 0.467 305 L N -1.926 119.404 121.223 0.178 0.000 2.857 305 L HA 0.187 4.571 4.340 0.074 0.000 0.249 305 L C 1.629 178.652 176.870 0.255 0.000 1.172 305 L CA 0.164 55.162 54.840 0.264 0.000 0.980 305 L CB 0.300 42.599 42.059 0.400 0.000 1.299 305 L HN 0.409 nan 8.230 nan 0.000 0.535 306 Q N -1.685 118.209 119.800 0.157 0.000 2.181 306 Q HA 0.207 4.591 4.340 0.074 0.000 0.244 306 Q C 2.150 178.227 176.000 0.129 0.000 0.745 306 Q CA 0.568 56.467 55.803 0.161 0.000 0.934 306 Q CB 0.425 29.238 28.738 0.125 0.000 1.220 306 Q HN 0.351 nan 8.270 nan 0.000 0.478 307 A N 1.664 124.524 122.820 0.067 0.000 1.929 307 A HA -0.320 4.044 4.320 0.074 0.000 0.221 307 A C 2.184 179.808 177.584 0.067 0.000 1.211 307 A CA 2.643 54.702 52.037 0.036 0.000 0.657 307 A CB -0.830 18.184 19.000 0.023 0.000 0.827 307 A HN 0.452 nan 8.150 nan 0.000 0.462 308 S N -0.375 115.382 115.700 0.094 0.000 2.414 308 S HA 0.223 4.737 4.470 0.074 0.000 0.227 308 S C 2.075 176.764 174.600 0.149 0.000 1.022 308 S CA 1.111 59.373 58.200 0.102 0.000 0.958 308 S CB -0.606 62.646 63.200 0.087 0.000 0.797 308 S HN 0.968 nan 8.310 nan 0.000 0.493 309 A N 2.293 125.233 122.820 0.201 0.000 1.902 309 A HA 0.068 4.432 4.320 0.074 0.000 0.217 309 A C 2.200 180.020 177.584 0.392 0.000 1.181 309 A CA 1.299 53.505 52.037 0.281 0.000 0.623 309 A CB -0.788 18.391 19.000 0.299 0.000 0.818 309 A HN 0.435 nan 8.150 nan 0.000 0.443 310 L N -0.482 120.919 121.223 0.296 0.000 2.046 310 L HA -0.139 4.246 4.340 0.074 0.000 0.208 310 L C 2.972 179.969 176.870 0.212 0.000 1.077 310 L CA 1.986 56.934 54.840 0.179 0.000 0.747 310 L CB -1.588 40.396 42.059 -0.125 0.000 0.896 310 L HN 0.444 nan 8.230 nan 0.000 0.432 311 A N -0.592 122.308 122.820 0.134 0.000 1.877 311 A HA -0.156 4.208 4.320 0.074 0.000 0.216 311 A C 2.513 180.171 177.584 0.124 0.000 1.186 311 A CA 1.924 54.016 52.037 0.091 0.000 0.620 311 A CB -0.825 18.212 19.000 0.062 0.000 0.822 311 A HN 0.405 nan 8.150 nan 0.000 0.443 312 A N -1.435 121.484 122.820 0.164 0.000 1.883 312 A HA -0.210 4.155 4.320 0.074 0.000 0.217 312 A C 2.002 179.726 177.584 0.234 0.000 1.186 312 A CA 1.833 53.971 52.037 0.169 0.000 0.624 312 A CB -0.979 18.122 19.000 0.169 0.000 0.822 312 A HN 0.910 nan 8.150 nan 0.000 0.444 313 W N 0.062 121.431 121.300 0.115 0.000 2.355 313 W HA 0.098 4.803 4.660 0.074 0.000 0.309 313 W C 1.653 178.216 176.519 0.073 0.000 1.206 313 W CA 2.220 59.637 57.345 0.121 0.000 1.284 313 W CB -0.617 28.990 29.460 0.245 0.000 1.145 313 W HN 0.775 nan 8.180 nan 0.000 0.502 314 G N -0.292 108.499 108.800 -0.015 0.000 2.187 314 G HA2 -0.155 3.849 3.960 0.074 0.000 0.261 314 G HA3 -0.155 3.849 3.960 0.074 0.000 0.261 314 G C 1.257 175.694 174.900 -0.770 0.000 1.000 314 G CA 1.096 46.023 45.100 -0.287 0.000 0.718 314 G HN 1.570 nan 8.290 nan 0.000 0.519 315 G N -1.384 106.270 108.800 -1.910 0.000 2.153 315 G HA2 -0.302 3.702 3.960 0.074 0.000 0.252 315 G HA3 -0.302 3.702 3.960 0.074 0.000 0.252 315 G C 0.248 174.339 174.900 -1.349 0.000 0.994 315 G CA 1.159 44.704 45.100 -2.592 0.000 0.698 315 G HN 0.987 nan 8.290 nan 0.000 0.521 316 K N -0.035 119.745 120.400 -1.033 0.000 2.265 316 K HA 0.650 5.014 4.320 0.074 0.000 0.267 316 K C 1.464 178.055 176.600 -0.016 0.000 0.994 316 K CA -0.070 56.017 56.287 -0.334 0.000 0.860 316 K CB 1.628 34.009 32.500 -0.199 0.000 1.099 316 K HN 0.226 nan 8.250 nan 0.000 0.448 317 A N 3.259 126.147 122.820 0.113 0.000 1.892 317 A HA -0.257 4.108 4.320 0.074 0.000 0.218 317 A C 2.181 179.866 177.584 0.169 0.000 1.188 317 A CA 2.410 54.578 52.037 0.217 0.000 0.631 317 A CB -0.662 18.421 19.000 0.137 0.000 0.822 317 A HN 0.870 nan 8.150 nan 0.000 0.447 318 A N 0.024 122.901 122.820 0.096 0.000 2.023 318 A HA -0.285 4.079 4.320 0.074 0.000 0.223 318 A C 1.714 179.354 177.584 0.093 0.000 1.180 318 A CA 2.180 54.260 52.037 0.072 0.000 0.659 318 A CB -0.734 18.288 19.000 0.036 0.000 0.817 318 A HN 0.577 nan 8.150 nan 0.000 0.466 319 N N -0.707 118.073 118.700 0.133 0.000 2.461 319 N HA -0.033 4.751 4.740 0.074 0.000 0.188 319 N C 1.323 176.954 175.510 0.202 0.000 1.134 319 N CA 0.821 53.969 53.050 0.165 0.000 0.878 319 N CB -0.199 38.385 38.487 0.161 0.000 0.972 319 N HN 0.717 nan 8.380 nan 0.000 0.456 320 K N 1.670 122.190 120.400 0.199 0.000 2.044 320 K HA -0.296 4.069 4.320 0.074 0.000 0.224 320 K C 1.336 177.991 176.600 0.090 0.000 1.056 320 K CA 1.993 58.358 56.287 0.130 0.000 0.962 320 K CB -0.041 32.512 32.500 0.089 0.000 0.730 320 K HN 0.161 nan 8.250 nan 0.000 0.453 321 E N -0.317 119.930 120.200 0.079 0.000 2.049 321 E HA -0.246 4.148 4.350 0.074 0.000 0.198 321 E C 2.019 178.665 176.600 0.077 0.000 1.007 321 E CA 1.587 58.026 56.400 0.065 0.000 0.809 321 E CB -0.283 29.449 29.700 0.054 0.000 0.749 321 E HN 0.528 nan 8.360 nan 0.000 0.450 322 A N 0.670 123.544 122.820 0.090 0.000 1.884 322 A HA -0.302 4.062 4.320 0.074 0.000 0.219 322 A C 2.412 180.066 177.584 0.116 0.000 1.197 322 A CA 2.467 54.562 52.037 0.096 0.000 0.637 322 A CB -1.341 17.723 19.000 0.106 0.000 0.827 322 A HN 0.279 nan 8.150 nan 0.000 0.450 323 T N 0.494 115.136 114.554 0.146 0.000 2.597 323 T HA -0.267 4.127 4.350 0.074 0.000 0.267 323 T C 2.024 176.787 174.700 0.104 0.000 1.053 323 T CA 2.038 64.229 62.100 0.152 0.000 1.165 323 T CB -0.495 68.462 68.868 0.148 0.000 0.863 323 T HN 0.718 nan 8.240 nan 0.000 0.427 324 Q N 0.394 120.237 119.800 0.071 0.000 2.170 324 Q HA -0.088 4.296 4.340 0.074 0.000 0.203 324 Q C 2.384 178.458 176.000 0.124 0.000 0.976 324 Q CA 0.782 56.649 55.803 0.107 0.000 0.858 324 Q CB -0.152 28.630 28.738 0.073 0.000 0.907 324 Q HN 0.502 nan 8.270 nan 0.000 0.433 325 E N 1.192 121.445 120.200 0.089 0.000 2.023 325 E HA -0.204 4.190 4.350 0.074 0.000 0.196 325 E C 2.096 178.737 176.600 0.068 0.000 1.003 325 E CA 1.221 57.658 56.400 0.061 0.000 0.809 325 E CB -0.165 29.569 29.700 0.057 0.000 0.755 325 E HN 0.326 nan 8.360 nan 0.000 0.449 326 A N 1.175 124.057 122.820 0.102 0.000 1.896 326 A HA -0.250 4.114 4.320 0.074 0.000 0.220 326 A C 2.097 179.767 177.584 0.144 0.000 1.206 326 A CA 2.072 54.180 52.037 0.117 0.000 0.647 326 A CB -1.112 17.973 19.000 0.141 0.000 0.828 326 A HN 0.437 nan 8.150 nan 0.000 0.455 327 F N -0.457 119.511 119.950 0.030 0.000 2.234 327 F HA -0.040 4.531 4.527 0.073 0.000 0.299 327 F C 2.012 177.821 175.800 0.016 0.000 1.087 327 F CA 1.853 59.867 58.000 0.024 0.000 1.340 327 F CB -0.385 38.613 39.000 -0.004 0.000 1.031 327 F HN 0.254 nan 8.300 nan 0.000 0.500 328 M N 0.407 119.889 119.600 -0.196 0.000 2.254 328 M HA -0.058 4.466 4.480 0.074 0.000 0.265 328 M C 2.216 178.380 176.300 -0.225 0.000 1.066 328 M CA 1.482 56.567 55.300 -0.358 0.000 1.123 328 M CB -0.434 32.074 32.600 -0.152 0.000 1.388 328 M HN 0.138 nan 8.290 nan 0.000 0.425 329 K N -0.549 119.791 120.400 -0.100 0.000 1.991 329 K HA -0.135 4.229 4.320 0.074 0.000 0.207 329 K C 1.984 178.540 176.600 -0.073 0.000 1.045 329 K CA 1.099 57.354 56.287 -0.053 0.000 0.937 329 K CB -0.027 32.474 32.500 0.002 0.000 0.720 329 K HN 0.120 nan 8.250 nan 0.000 0.438 330 R N 0.574 121.046 120.500 -0.047 0.000 2.117 330 R HA -0.109 4.275 4.340 0.074 0.000 0.243 330 R C 2.219 178.414 176.300 -0.176 0.000 1.143 330 R CA 1.502 57.561 56.100 -0.069 0.000 0.968 330 R CB -1.263 29.051 30.300 0.023 0.000 0.863 330 R HN 0.423 nan 8.270 nan 0.000 0.444 331 A N 0.505 123.179 122.820 -0.244 0.000 1.972 331 A HA -0.115 4.249 4.320 0.074 0.000 0.219 331 A C 2.217 179.655 177.584 -0.244 0.000 1.169 331 A CA 1.503 53.355 52.037 -0.309 0.000 0.635 331 A CB -0.380 18.346 19.000 -0.457 0.000 0.810 331 A HN 0.228 nan 8.150 nan 0.000 0.446 332 M N -1.026 118.469 119.600 -0.174 0.000 2.288 332 M HA -0.029 4.495 4.480 0.074 0.000 0.266 332 M C 2.502 178.750 176.300 -0.087 0.000 1.072 332 M CA 1.012 56.256 55.300 -0.093 0.000 1.132 332 M CB -0.317 32.252 32.600 -0.050 0.000 1.386 332 M HN 0.490 nan 8.290 nan 0.000 0.432 333 A N 1.376 124.117 122.820 -0.132 0.000 1.855 333 A HA -0.147 4.217 4.320 0.074 0.000 0.215 333 A C 1.818 179.213 177.584 -0.314 0.000 1.191 333 A CA 1.639 53.572 52.037 -0.173 0.000 0.613 333 A CB -0.817 18.057 19.000 -0.210 0.000 0.829 333 A HN 0.489 nan 8.150 nan 0.000 0.442 334 N N -0.212 118.240 118.700 -0.412 0.000 2.289 334 N HA -0.156 4.628 4.740 0.074 0.000 0.184 334 N C 1.766 177.080 175.510 -0.326 0.000 1.016 334 N CA 1.390 54.106 53.050 -0.557 0.000 0.872 334 N CB -0.810 36.962 38.487 -1.193 0.000 0.973 334 N HN 0.638 nan 8.380 nan 0.000 0.433 335 C N 1.454 120.673 119.300 -0.136 0.000 2.446 335 C HA -0.040 4.464 4.460 0.074 0.000 0.277 335 C C 2.640 177.694 174.990 0.107 0.000 1.275 335 C CA 0.743 59.844 59.018 0.139 0.000 1.727 335 C CB -0.856 26.957 27.740 0.122 0.000 2.010 335 C HN 0.399 nan 8.230 nan 0.000 0.486 336 Q N 0.446 120.284 119.800 0.063 0.000 2.050 336 Q HA -0.103 4.281 4.340 0.074 0.000 0.202 336 Q C 2.577 178.650 176.000 0.121 0.000 0.980 336 Q CA 2.019 57.885 55.803 0.106 0.000 0.840 336 Q CB -0.338 28.497 28.738 0.163 0.000 0.898 336 Q HN 0.797 nan 8.270 nan 0.000 0.424 337 A N 1.016 123.865 122.820 0.049 0.000 1.908 337 A HA -0.177 4.187 4.320 0.074 0.000 0.218 337 A C 2.262 179.907 177.584 0.101 0.000 1.181 337 A CA 1.647 53.717 52.037 0.054 0.000 0.627 337 A CB -0.979 17.965 19.000 -0.092 0.000 0.818 337 A HN 0.434 nan 8.150 nan 0.000 0.445 338 A N -1.084 121.820 122.820 0.141 0.000 2.194 338 A HA -0.130 4.234 4.320 0.074 0.000 0.220 338 A C 1.828 179.487 177.584 0.124 0.000 1.162 338 A CA 1.968 54.109 52.037 0.173 0.000 0.674 338 A CB -0.319 18.805 19.000 0.207 0.000 0.789 338 A HN 0.521 nan 8.150 nan 0.000 0.470 339 K N -2.083 118.383 120.400 0.109 0.000 2.374 339 K HA 0.331 4.695 4.320 0.074 0.000 0.202 339 K C 0.956 177.607 176.600 0.085 0.000 1.040 339 K CA 0.544 56.884 56.287 0.088 0.000 1.085 339 K CB 0.453 32.999 32.500 0.078 0.000 0.873 339 K HN 0.527 nan 8.250 nan 0.000 0.539 340 G N 1.446 110.306 108.800 0.100 0.000 2.168 340 G HA2 -0.366 3.638 3.960 0.074 0.000 0.257 340 G HA3 -0.366 3.638 3.960 0.074 0.000 0.257 340 G C 0.643 175.604 174.900 0.101 0.000 0.997 340 G CA 0.941 46.098 45.100 0.095 0.000 0.708 340 G HN 0.386 nan 8.290 nan 0.000 0.520 341 Q N -1.501 118.369 119.800 0.116 0.000 1.967 341 Q HA 0.148 4.532 4.340 0.074 0.000 0.196 341 Q C 1.192 177.287 176.000 0.158 0.000 0.978 341 Q CA 0.242 56.110 55.803 0.108 0.000 0.833 341 Q CB 0.025 28.817 28.738 0.090 0.000 0.898 341 Q HN 0.771 nan 8.270 nan 0.000 0.446 342 Y N 2.075 122.403 120.300 0.048 0.000 2.342 342 Y HA -0.232 4.363 4.550 0.074 0.000 0.417 342 Y C 0.754 176.710 175.900 0.094 0.000 1.139 342 Y CA -0.042 58.094 58.100 0.060 0.000 1.558 342 Y CB -0.089 38.407 38.460 0.060 0.000 1.191 342 Y HN 0.058 nan 8.280 nan 0.000 0.388 343 V N 6.749 126.581 119.914 -0.136 0.000 3.330 343 V HA -0.149 4.015 4.120 0.074 0.000 0.273 343 V C 1.415 177.284 176.094 -0.374 0.000 1.179 343 V CA 1.943 64.143 62.300 -0.166 0.000 1.174 343 V CB -1.540 30.198 31.823 -0.142 0.000 0.794 343 V HN 1.163 nan 8.190 nan 0.000 0.527 344 H N -0.122 118.226 119.070 -1.203 0.000 1.452 344 H HA -0.300 4.300 4.556 0.074 0.000 0.090 344 H C 0.661 175.441 175.328 -0.913 0.000 0.648 344 H CA 1.590 56.623 56.048 -1.691 0.000 1.901 344 H CB -1.760 27.781 29.762 -0.368 0.000 2.257 344 H HN 0.694 nan 8.280 nan 0.000 0.961 345 T N 0.569 114.343 114.554 -1.300 0.000 0.635 345 T HA -0.001 4.394 4.350 0.074 0.000 0.763 345 T C 0.674 175.037 174.700 -0.562 0.000 0.991 345 T CA 1.905 63.347 62.100 -1.097 0.000 4.023 345 T CB -1.363 67.171 68.868 -0.557 0.000 2.272 345 T HN 1.645 nan 8.240 nan 0.000 0.391 346 G N 5.370 113.963 108.800 -0.345 0.000 2.487 346 G HA2 0.083 4.087 3.960 0.074 0.000 0.265 346 G HA3 0.083 4.087 3.960 0.074 0.000 0.265 346 G C 1.003 175.909 174.900 0.011 0.000 0.661 346 G CA 0.403 45.506 45.100 0.004 0.000 1.031 346 G HN 0.912 nan 8.290 nan 0.000 0.296 347 S N 1.553 117.321 115.700 0.115 0.000 2.211 347 S HA 0.159 4.674 4.470 0.074 0.000 0.158 347 S C 1.928 176.566 174.600 0.062 0.000 1.361 347 S CA 0.563 58.825 58.200 0.104 0.000 2.285 347 S CB -0.252 63.050 63.200 0.169 0.000 0.432 347 S HN 0.911 nan 8.310 nan 0.000 0.351 348 S N 0.000 115.741 115.700 0.068 0.000 2.498 348 S HA 0.000 4.514 4.470 0.074 0.000 0.327 348 S CA 0.000 58.230 58.200 0.050 0.000 1.107 348 S CB 0.000 63.231 63.200 0.051 0.000 0.593 348 S HN 0.000 nan 8.310 nan 0.000 0.517