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 1bxz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIELGATV AVLGIGPVGL MAVAGAKLRG AGRIIAVGSR DATA SEQUENCE PVCVDAAKYY GATDIVNYKD GPIESQIMNL TEGKGVDAAI IAGGNADIMA DATA SEQUENCE TAVKIVKPGG TIANVNYFGE GEVLPVPRLE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.692 32.600 0.153 0.000 1.302 2 K N 2.151 122.584 120.400 0.055 0.000 2.118 2 K HA 0.845 5.167 4.320 0.003 0.000 0.267 2 K C -0.513 176.216 176.600 0.215 0.000 0.991 2 K CA -0.080 56.269 56.287 0.104 0.000 0.916 2 K CB 1.645 34.124 32.500 -0.036 0.000 1.041 2 K HN 0.825 nan 8.250 nan 0.000 0.455 3 G N 2.889 111.921 108.800 0.385 0.000 2.750 3 G HA2 0.224 4.185 3.960 0.003 0.000 0.298 3 G HA3 0.224 4.185 3.960 0.003 0.000 0.298 3 G C -1.984 172.932 174.900 0.027 0.000 1.412 3 G CA -0.790 44.470 45.100 0.266 0.000 1.078 3 G HN 0.485 nan 8.290 nan 0.000 0.573 4 F N 2.753 122.319 119.950 -0.641 0.000 2.472 4 F HA 0.655 5.184 4.527 0.003 0.000 0.364 4 F C 0.470 176.027 175.800 -0.405 0.000 1.090 4 F CA 0.237 57.642 58.000 -0.991 0.000 1.188 4 F CB 0.772 38.936 39.000 -1.394 0.000 1.105 4 F HN 0.738 nan 8.300 nan 0.000 0.536 5 A N 6.679 129.003 122.820 -0.827 0.000 2.504 5 A HA 0.680 5.001 4.320 0.003 0.000 0.285 5 A C -1.185 176.016 177.584 -0.638 0.000 1.261 5 A CA -1.044 50.651 52.037 -0.570 0.000 0.741 5 A CB 1.398 20.231 19.000 -0.279 0.000 1.327 5 A HN 0.772 nan 8.150 nan 0.000 0.441 6 M N 1.846 121.211 119.600 -0.391 0.000 2.063 6 M HA 0.361 4.842 4.480 0.003 0.000 0.348 6 M C -0.618 175.532 176.300 -0.250 0.000 1.180 6 M CA -0.384 54.722 55.300 -0.323 0.000 1.059 6 M CB 0.169 32.634 32.600 -0.226 0.000 1.544 6 M HN 0.695 nan 8.290 nan 0.000 0.447 7 L N 2.947 124.025 121.223 -0.242 0.000 2.023 7 L HA 0.061 4.402 4.340 0.003 0.000 0.205 7 L C 0.837 177.586 176.870 -0.200 0.000 1.073 7 L CA 0.580 55.321 54.840 -0.166 0.000 0.745 7 L CB -0.468 41.513 42.059 -0.129 0.000 0.900 7 L HN 0.868 nan 8.230 nan 0.000 0.435 8 S N -2.159 113.388 115.700 -0.254 0.000 2.615 8 S HA 0.379 4.851 4.470 0.003 0.000 0.268 8 S C -0.615 173.818 174.600 -0.278 0.000 1.146 8 S CA -0.969 57.022 58.200 -0.348 0.000 0.818 8 S CB 1.034 64.077 63.200 -0.261 0.000 1.111 8 S HN 0.024 nan 8.310 nan 0.000 0.465 9 I N 2.004 122.423 120.570 -0.252 0.000 2.906 9 I HA 0.254 4.426 4.170 0.003 0.000 0.302 9 I C 1.685 177.653 176.117 -0.247 0.000 1.220 9 I CA 1.805 62.984 61.300 -0.201 0.000 1.441 9 I CB -0.321 37.606 38.000 -0.123 0.000 1.336 9 I HN 1.323 nan 8.210 nan 0.000 0.565 10 G N 5.016 113.576 108.800 -0.400 0.000 2.184 10 G HA2 -0.293 3.669 3.960 0.003 0.000 0.264 10 G HA3 -0.293 3.669 3.960 0.003 0.000 0.264 10 G C 0.163 174.715 174.900 -0.581 0.000 0.975 10 G CA 0.016 44.762 45.100 -0.591 0.000 0.642 10 G HN 0.623 nan 8.290 nan 0.000 0.536 11 K N 0.154 120.305 120.400 -0.414 0.000 2.463 11 K HA 0.644 4.966 4.320 0.003 0.000 0.255 11 K C -0.002 176.447 176.600 -0.252 0.000 0.942 11 K CA -0.434 55.698 56.287 -0.258 0.000 0.814 11 K CB 3.028 35.433 32.500 -0.158 0.000 1.122 11 K HN 0.611 nan 8.250 nan 0.000 0.425 12 V N -1.380 118.423 119.914 -0.185 0.000 3.155 12 V HA 1.019 5.140 4.120 0.003 0.000 0.313 12 V C -0.091 175.854 176.094 -0.248 0.000 1.162 12 V CA -0.675 61.425 62.300 -0.333 0.000 1.048 12 V CB 1.773 33.324 31.823 -0.454 0.000 1.092 12 V HN 0.887 nan 8.190 nan 0.000 0.447 13 G N -1.004 107.494 108.800 -0.503 0.000 2.358 13 G HA2 0.339 4.301 3.960 0.003 0.000 0.303 13 G HA3 0.339 4.301 3.960 0.003 0.000 0.303 13 G C -1.781 173.010 174.900 -0.181 0.000 1.537 13 G CA -0.822 44.206 45.100 -0.119 0.000 0.928 13 G HN 1.013 nan 8.290 nan 0.000 0.656 14 W N 0.375 121.730 121.300 0.092 0.000 2.158 14 W HA 0.597 5.259 4.660 0.003 0.000 0.339 14 W C 1.168 177.693 176.519 0.010 0.000 1.294 14 W CA 0.391 57.790 57.345 0.090 0.000 1.231 14 W CB 0.552 30.097 29.460 0.142 0.000 1.143 14 W HN 0.608 nan 8.180 nan 0.000 0.571 15 I N -1.836 118.869 120.570 0.226 0.000 3.354 15 I HA 0.647 4.818 4.170 0.003 0.000 0.316 15 I C -1.120 175.078 176.117 0.135 0.000 1.182 15 I CA -1.533 59.842 61.300 0.125 0.000 0.942 15 I CB 2.526 40.548 38.000 0.037 0.000 1.299 15 I HN 0.308 nan 8.210 nan 0.000 0.473 16 E N 1.726 121.977 120.200 0.085 0.000 2.246 16 E HA 0.546 4.898 4.350 0.003 0.000 0.266 16 E C -1.500 175.131 176.600 0.052 0.000 0.880 16 E CA -0.963 55.482 56.400 0.075 0.000 0.762 16 E CB 2.837 32.571 29.700 0.057 0.000 1.180 16 E HN 0.429 nan 8.360 nan 0.000 0.416 17 K N 1.248 121.681 120.400 0.056 0.000 2.378 17 K HA 0.326 4.648 4.320 0.003 0.000 0.244 17 K C -0.703 175.919 176.600 0.037 0.000 1.039 17 K CA -0.912 55.400 56.287 0.041 0.000 0.863 17 K CB 2.278 34.806 32.500 0.046 0.000 1.326 17 K HN 0.410 nan 8.250 nan 0.000 0.460 18 E N 1.749 121.961 120.200 0.021 0.000 2.331 18 E HA 0.022 4.374 4.350 0.003 0.000 0.272 18 E C -0.795 175.808 176.600 0.004 0.000 1.036 18 E CA -0.345 56.058 56.400 0.005 0.000 0.864 18 E CB 0.935 30.632 29.700 -0.005 0.000 1.035 18 E HN 0.262 nan 8.360 nan 0.000 0.408 19 K N 5.099 125.479 120.400 -0.032 0.000 2.436 19 K HA 0.094 4.416 4.320 0.003 0.000 0.282 19 K C -2.210 174.357 176.600 -0.056 0.000 1.044 19 K CA -1.190 55.047 56.287 -0.083 0.000 1.028 19 K CB 0.279 32.628 32.500 -0.252 0.000 0.919 19 K HN 0.295 nan 8.250 nan 0.000 0.474 20 P HA -0.058 nan 4.420 nan 0.000 0.266 20 P C -1.487 175.839 177.300 0.043 0.000 1.193 20 P CA 0.002 63.133 63.100 0.052 0.000 0.770 20 P CB 0.848 32.641 31.700 0.155 0.000 0.836 21 A N 3.910 126.768 122.820 0.063 0.000 2.303 21 A HA 0.573 4.894 4.320 0.003 0.000 0.320 21 A C -2.284 175.390 177.584 0.150 0.000 1.192 21 A CA -1.589 50.485 52.037 0.061 0.000 0.821 21 A CB 0.292 19.307 19.000 0.025 0.000 1.188 21 A HN 0.408 nan 8.150 nan 0.000 0.492 22 P HA 0.254 nan 4.420 nan 0.000 0.271 22 P C 0.416 177.799 177.300 0.139 0.000 1.216 22 P CA 0.255 63.449 63.100 0.157 0.000 0.776 22 P CB 1.203 32.935 31.700 0.054 0.000 0.881 23 G N 3.042 111.963 108.800 0.203 0.000 2.580 23 G HA2 0.271 4.232 3.960 0.003 0.000 0.278 23 G HA3 0.271 4.232 3.960 0.003 0.000 0.278 23 G C -1.329 173.629 174.900 0.096 0.000 1.212 23 G CA -1.295 43.904 45.100 0.165 0.000 0.939 23 G HN 0.321 nan 8.290 nan 0.000 0.513 24 P HA -0.123 nan 4.420 nan 0.000 0.218 24 P C 0.626 177.712 177.300 -0.356 0.000 1.146 24 P CA 1.382 64.356 63.100 -0.211 0.000 0.813 24 P CB 0.052 31.546 31.700 -0.343 0.000 0.778 25 F N -0.867 119.120 119.950 0.060 0.000 2.678 25 F HA 0.212 4.741 4.527 0.004 0.000 0.305 25 F C 1.133 176.961 175.800 0.048 0.000 1.090 25 F CA -0.412 57.624 58.000 0.060 0.000 1.272 25 F CB -0.152 38.889 39.000 0.069 0.000 1.060 25 F HN -0.190 nan 8.300 nan 0.000 0.576 26 D N 0.429 120.931 120.400 0.170 0.000 2.529 26 D HA 0.670 5.312 4.640 0.003 0.000 0.273 26 D C -0.137 176.137 176.300 -0.044 0.000 1.197 26 D CA -0.329 53.681 54.000 0.018 0.000 1.070 26 D CB 1.319 42.072 40.800 -0.079 0.000 1.134 26 D HN 0.022 nan 8.370 nan 0.000 0.590 27 A N -0.123 122.603 122.820 -0.157 0.000 2.572 27 A HA 0.564 4.886 4.320 0.003 0.000 0.295 27 A C -1.471 176.037 177.584 -0.126 0.000 1.072 27 A CA -0.643 51.335 52.037 -0.100 0.000 0.691 27 A CB 1.374 20.322 19.000 -0.087 0.000 1.291 27 A HN 0.342 nan 8.150 nan 0.000 0.404 28 I N 1.941 122.472 120.570 -0.065 0.000 2.362 28 I HA 0.471 4.643 4.170 0.003 0.000 0.289 28 I C -0.422 175.641 176.117 -0.091 0.000 0.994 28 I CA -0.590 60.681 61.300 -0.048 0.000 1.158 28 I CB 0.962 38.955 38.000 -0.011 0.000 1.315 28 I HN 0.311 nan 8.210 nan 0.000 0.451 29 V N 6.688 126.422 119.914 -0.300 0.000 2.628 29 V HA 0.513 4.634 4.120 0.003 0.000 0.306 29 V C 0.315 176.061 176.094 -0.581 0.000 1.045 29 V CA -0.947 61.081 62.300 -0.453 0.000 0.905 29 V CB 2.676 34.160 31.823 -0.565 0.000 0.997 29 V HN 0.618 nan 8.190 nan 0.000 0.436 30 R N 5.715 126.034 120.500 -0.302 0.000 2.246 30 R HA 0.377 4.718 4.340 0.003 0.000 0.332 30 R C -2.666 173.531 176.300 -0.172 0.000 0.974 30 R CA -2.071 53.838 56.100 -0.319 0.000 0.837 30 R CB 1.933 32.072 30.300 -0.269 0.000 1.145 30 R HN 0.458 nan 8.270 nan 0.000 0.467 31 P HA -0.032 nan 4.420 nan 0.000 0.267 31 P C 0.089 177.388 177.300 -0.000 0.000 1.200 31 P CA 0.158 63.331 63.100 0.121 0.000 0.772 31 P CB 0.960 32.807 31.700 0.244 0.000 0.855 32 L N 0.834 122.066 121.223 0.014 0.000 2.717 32 L HA 0.413 4.755 4.340 0.003 0.000 0.239 32 L C 0.946 177.794 176.870 -0.037 0.000 1.086 32 L CA 0.292 55.118 54.840 -0.023 0.000 0.897 32 L CB 0.389 42.450 42.059 0.003 0.000 1.214 32 L HN 0.452 nan 8.230 nan 0.000 0.508 33 A N 0.272 123.086 122.820 -0.010 0.000 2.594 33 A HA 0.657 4.979 4.320 0.003 0.000 0.296 33 A C -1.148 176.447 177.584 0.018 0.000 1.061 33 A CA -0.399 51.627 52.037 -0.019 0.000 0.689 33 A CB 1.632 20.627 19.000 -0.009 0.000 1.280 33 A HN -0.093 nan 8.150 nan 0.000 0.406 34 V N -2.608 117.320 119.914 0.022 0.000 3.226 34 V HA 1.055 5.177 4.120 0.003 0.000 0.304 34 V C -0.328 175.829 176.094 0.104 0.000 1.336 34 V CA -0.430 61.934 62.300 0.108 0.000 1.066 34 V CB 1.176 33.170 31.823 0.285 0.000 1.087 34 V HN 2.694 nan 8.190 nan 0.000 0.451 35 A N 1.315 124.240 122.820 0.176 0.000 2.547 35 A HA 0.984 5.306 4.320 0.003 0.000 0.297 35 A C -3.357 174.356 177.584 0.214 0.000 1.056 35 A CA -1.545 50.563 52.037 0.118 0.000 0.688 35 A CB 1.972 20.977 19.000 0.009 0.000 1.282 35 A HN 0.733 nan 8.150 nan 0.000 0.400 36 P HA 0.459 nan 4.420 nan 0.000 0.278 36 P C -0.645 176.679 177.300 0.040 0.000 1.238 36 P CA -0.309 62.958 63.100 0.278 0.000 0.794 36 P CB 0.944 32.793 31.700 0.249 0.000 0.955 37 C N 2.119 121.410 119.300 -0.015 0.000 2.507 37 C HA 0.309 4.771 4.460 0.003 0.000 0.319 37 C C 2.036 176.985 174.990 -0.068 0.000 1.208 37 C CA -0.053 58.921 59.018 -0.073 0.000 1.619 37 C CB 0.432 28.096 27.740 -0.128 0.000 2.230 37 C HN 0.677 nan 8.230 nan 0.000 0.492 38 T N 2.308 116.783 114.554 -0.132 0.000 2.869 38 T HA -0.162 4.190 4.350 0.003 0.000 0.270 38 T C 1.857 176.313 174.700 -0.406 0.000 1.082 38 T CA 2.120 64.064 62.100 -0.260 0.000 1.123 38 T CB -0.157 68.552 68.868 -0.266 0.000 0.856 38 T HN 0.974 nan 8.240 nan 0.000 0.499 39 S N 1.656 117.233 115.700 -0.205 0.000 2.383 39 S HA -0.136 4.335 4.470 0.003 0.000 0.227 39 S C 1.641 176.293 174.600 0.088 0.000 1.026 39 S CA 0.859 58.997 58.200 -0.103 0.000 0.981 39 S CB -0.286 62.874 63.200 -0.066 0.000 0.818 39 S HN 0.408 nan 8.310 nan 0.000 0.472 40 D N 2.123 122.613 120.400 0.149 0.000 2.084 40 D HA -0.061 4.580 4.640 0.003 0.000 0.194 40 D C 2.124 178.655 176.300 0.385 0.000 0.990 40 D CA 1.199 55.377 54.000 0.298 0.000 0.826 40 D CB -0.303 40.740 40.800 0.406 0.000 0.971 40 D HN 0.314 nan 8.370 nan 0.000 0.453 41 I N 1.407 122.132 120.570 0.259 0.000 2.087 41 I HA -0.298 3.874 4.170 0.003 0.000 0.240 41 I C 2.336 178.717 176.117 0.440 0.000 1.054 41 I CA 1.648 63.093 61.300 0.242 0.000 1.311 41 I CB -1.598 36.365 38.000 -0.062 0.000 1.024 41 I HN 0.237 nan 8.210 nan 0.000 0.402 42 H N -0.207 118.999 119.070 0.226 0.000 2.387 42 H HA -0.109 4.449 4.556 0.003 0.000 0.299 42 H C 2.213 177.689 175.328 0.248 0.000 1.090 42 H CA 1.457 57.641 56.048 0.227 0.000 1.332 42 H CB -0.114 29.777 29.762 0.215 0.000 1.386 42 H HN 0.318 nan 8.280 nan 0.000 0.516 43 T N 0.295 115.073 114.554 0.373 0.000 2.833 43 T HA -0.109 4.242 4.350 0.003 0.000 0.269 43 T C 2.176 176.996 174.700 0.200 0.000 1.054 43 T CA 1.075 63.337 62.100 0.270 0.000 1.135 43 T CB -0.142 68.870 68.868 0.240 0.000 0.869 43 T HN 0.099 nan 8.240 nan 0.000 0.466 44 V N -0.075 120.005 119.914 0.277 0.000 2.403 44 V HA 0.113 4.235 4.120 0.003 0.000 0.239 44 V C 1.607 177.724 176.094 0.039 0.000 1.041 44 V CA 1.069 63.456 62.300 0.145 0.000 1.051 44 V CB -0.466 31.523 31.823 0.277 0.000 0.704 44 V HN 0.354 nan 8.190 nan 0.000 0.472 45 F N 0.552 120.597 119.950 0.158 0.000 2.804 45 F HA 0.215 4.743 4.527 0.003 0.000 0.303 45 F C 1.469 177.322 175.800 0.088 0.000 1.154 45 F CA 0.439 58.509 58.000 0.116 0.000 1.401 45 F CB -0.232 38.842 39.000 0.122 0.000 1.106 45 F HN 0.269 nan 8.300 nan 0.000 0.568 46 E N -1.417 118.920 120.200 0.228 0.000 2.767 46 E HA 0.167 4.519 4.350 0.003 0.000 0.192 46 E C 1.209 177.880 176.600 0.119 0.000 0.938 46 E CA 0.082 56.568 56.400 0.143 0.000 1.312 46 E CB 0.648 30.417 29.700 0.114 0.000 1.072 46 E HN 0.136 nan 8.360 nan 0.000 0.511 47 G N 1.993 110.860 108.800 0.112 0.000 2.450 47 G HA2 -0.369 3.593 3.960 0.003 0.000 0.302 47 G HA3 -0.369 3.593 3.960 0.003 0.000 0.302 47 G C 1.052 176.029 174.900 0.129 0.000 0.957 47 G CA 0.560 45.713 45.100 0.088 0.000 1.005 47 G HN 0.429 nan 8.290 nan 0.000 0.514 48 A N -0.354 122.590 122.820 0.205 0.000 2.131 48 A HA 0.118 4.440 4.320 0.003 0.000 0.220 48 A C 2.094 179.854 177.584 0.293 0.000 1.158 48 A CA 1.653 53.856 52.037 0.277 0.000 0.665 48 A CB -0.242 19.041 19.000 0.472 0.000 0.795 48 A HN 1.600 nan 8.150 nan 0.000 0.460 49 I N -5.878 114.824 120.570 0.220 0.000 3.966 49 I HA 0.578 4.750 4.170 0.003 0.000 0.324 49 I C 0.568 176.735 176.117 0.083 0.000 1.517 49 I CA -0.005 61.398 61.300 0.172 0.000 1.117 49 I CB -0.042 38.049 38.000 0.151 0.000 1.190 49 I HN 0.375 nan 8.210 nan 0.000 0.466 50 G N 2.216 111.058 108.800 0.071 0.000 2.655 50 G HA2 -0.184 3.778 3.960 0.003 0.000 0.680 50 G HA3 -0.184 3.778 3.960 0.003 0.000 0.680 50 G C -0.889 174.014 174.900 0.005 0.000 1.302 50 G CA -0.517 44.604 45.100 0.035 0.000 0.872 50 G HN 0.500 nan 8.290 nan 0.000 0.540 51 E N 0.396 120.595 120.200 -0.002 0.000 2.324 51 E HA 0.585 4.937 4.350 0.003 0.000 0.271 51 E C 0.338 176.908 176.600 -0.049 0.000 1.028 51 E CA -0.026 56.349 56.400 -0.041 0.000 0.890 51 E CB 0.422 30.137 29.700 0.024 0.000 1.004 51 E HN 0.524 nan 8.360 nan 0.000 0.431 52 R N 3.522 123.920 120.500 -0.170 0.000 2.673 52 R HA 0.393 4.735 4.340 0.003 0.000 0.281 52 R C -1.142 174.978 176.300 -0.300 0.000 0.991 52 R CA -0.901 55.126 56.100 -0.122 0.000 0.896 52 R CB 1.331 31.568 30.300 -0.104 0.000 1.201 52 R HN 0.631 nan 8.270 nan 0.000 0.457 53 H N 1.066 120.096 119.070 -0.065 0.000 2.589 53 H HA 0.298 4.856 4.556 0.003 0.000 0.335 53 H C -0.347 174.937 175.328 -0.073 0.000 1.019 53 H CA -0.619 55.388 56.048 -0.068 0.000 1.213 53 H CB 0.896 30.626 29.762 -0.053 0.000 1.472 53 H HN 0.594 nan 8.280 nan 0.000 0.508 54 N N 1.206 119.895 118.700 -0.018 0.000 2.758 54 N HA -0.213 4.529 4.740 0.003 0.000 0.248 54 N C -0.714 174.764 175.510 -0.053 0.000 1.076 54 N CA 0.387 53.414 53.050 -0.038 0.000 0.696 54 N CB -0.696 37.794 38.487 0.004 0.000 0.979 54 N HN 0.582 nan 8.380 nan 0.000 0.550 55 M N 1.435 120.982 119.600 -0.089 0.000 2.055 55 M HA 0.344 4.826 4.480 0.003 0.000 0.347 55 M C -0.449 175.777 176.300 -0.125 0.000 1.123 55 M CA -0.674 54.571 55.300 -0.092 0.000 1.035 55 M CB 0.431 32.972 32.600 -0.098 0.000 1.484 55 M HN 0.097 nan 8.290 nan 0.000 0.428 56 I N 5.517 126.032 120.570 -0.092 0.000 2.752 56 I HA -0.065 4.107 4.170 0.003 0.000 0.289 56 I C 0.174 176.211 176.117 -0.133 0.000 1.197 56 I CA 0.160 61.400 61.300 -0.099 0.000 1.432 56 I CB 0.239 38.230 38.000 -0.015 0.000 1.359 56 I HN 0.697 nan 8.210 nan 0.000 0.571 57 L N 5.046 126.176 121.223 -0.156 0.000 2.567 57 L HA 0.670 5.012 4.340 0.003 0.000 0.238 57 L C 0.710 177.198 176.870 -0.638 0.000 1.168 57 L CA -0.487 54.217 54.840 -0.226 0.000 0.817 57 L CB 0.495 42.481 42.059 -0.120 0.000 1.409 57 L HN 0.854 nan 8.230 nan 0.000 0.502 58 G N -0.186 108.109 108.800 -0.841 0.000 2.879 58 G HA2 -0.145 3.817 3.960 0.003 0.000 0.686 58 G HA3 -0.145 3.817 3.960 0.003 0.000 0.686 58 G C -0.533 173.941 174.900 -0.710 0.000 1.115 58 G CA 0.134 44.383 45.100 -1.419 0.000 0.770 58 G HN 1.167 nan 8.290 nan 0.000 0.601 59 H N -1.720 117.103 119.070 -0.413 0.000 3.650 59 H HA 0.410 4.968 4.556 0.003 0.000 0.260 59 H C 0.319 175.568 175.328 -0.132 0.000 1.194 59 H CA 0.359 56.308 56.048 -0.165 0.000 1.135 59 H CB 0.263 30.153 29.762 0.214 0.000 1.612 59 H HN 0.575 nan 8.280 nan 0.000 0.703 60 E N 1.492 121.559 120.200 -0.221 0.000 2.070 60 E HA 0.681 5.033 4.350 0.003 0.000 0.261 60 E C -0.923 175.617 176.600 -0.100 0.000 0.926 60 E CA -0.629 55.728 56.400 -0.072 0.000 0.760 60 E CB 1.575 31.223 29.700 -0.086 0.000 1.133 60 E HN 0.492 nan 8.360 nan 0.000 0.420 61 A N 2.322 125.089 122.820 -0.088 0.000 2.539 61 A HA 0.709 5.030 4.320 0.003 0.000 0.296 61 A C -1.003 176.615 177.584 0.056 0.000 1.073 61 A CA -0.638 51.374 52.037 -0.041 0.000 0.700 61 A CB 1.690 20.589 19.000 -0.168 0.000 1.296 61 A HN 0.314 nan 8.150 nan 0.000 0.405 62 V N 0.614 120.583 119.914 0.091 0.000 2.656 62 V HA 0.884 5.006 4.120 0.003 0.000 0.307 62 V C 0.595 176.761 176.094 0.121 0.000 1.051 62 V CA 0.457 62.814 62.300 0.096 0.000 0.893 62 V CB 1.590 33.448 31.823 0.058 0.000 0.999 62 V HN 1.657 nan 8.190 nan 0.000 0.426 63 G N 2.906 111.774 108.800 0.114 0.000 2.634 63 G HA2 0.595 4.557 3.960 0.003 0.000 0.309 63 G HA3 0.595 4.557 3.960 0.003 0.000 0.309 63 G C -1.719 173.197 174.900 0.027 0.000 1.299 63 G CA -0.440 44.704 45.100 0.073 0.000 0.798 63 G HN 0.668 nan 8.290 nan 0.000 0.490 64 E N -0.108 120.085 120.200 -0.012 0.000 2.176 64 E HA 0.517 4.868 4.350 0.003 0.000 0.267 64 E C -0.682 175.903 176.600 -0.024 0.000 0.893 64 E CA -0.648 55.751 56.400 -0.002 0.000 0.761 64 E CB 2.039 31.746 29.700 0.012 0.000 1.133 64 E HN 0.237 nan 8.360 nan 0.000 0.409 65 V N 5.799 125.709 119.914 -0.007 0.000 2.450 65 V HA -0.037 4.085 4.120 0.003 0.000 0.281 65 V C 1.286 177.399 176.094 0.032 0.000 1.019 65 V CA 0.423 62.717 62.300 -0.011 0.000 1.062 65 V CB 0.646 32.479 31.823 0.017 0.000 0.979 65 V HN 0.719 nan 8.190 nan 0.000 0.477 66 V N 1.607 121.548 119.914 0.046 0.000 3.431 66 V HA 0.403 4.524 4.120 0.003 0.000 0.253 66 V C 0.548 176.674 176.094 0.054 0.000 1.184 66 V CA 0.642 62.996 62.300 0.089 0.000 1.104 66 V CB 0.133 32.085 31.823 0.216 0.000 0.799 66 V HN 0.845 nan 8.190 nan 0.000 0.462 67 E N 0.520 120.737 120.200 0.028 0.000 2.347 67 E HA 0.535 4.887 4.350 0.003 0.000 0.285 67 E C -1.561 175.044 176.600 0.008 0.000 0.925 67 E CA -0.491 55.916 56.400 0.012 0.000 0.779 67 E CB 2.805 32.497 29.700 -0.013 0.000 1.233 67 E HN 0.352 nan 8.360 nan 0.000 0.414 68 V N 0.739 120.664 119.914 0.017 0.000 2.960 68 V HA 0.920 5.041 4.120 0.003 0.000 0.315 68 V C 0.470 176.567 176.094 0.005 0.000 1.087 68 V CA -0.175 62.138 62.300 0.021 0.000 0.982 68 V CB 1.504 33.360 31.823 0.056 0.000 1.039 68 V HN 0.682 nan 8.190 nan 0.000 0.437 69 G N 1.361 110.160 108.800 -0.001 0.000 2.606 69 G HA2 0.373 4.334 3.960 0.003 0.000 0.252 69 G HA3 0.373 4.334 3.960 0.003 0.000 0.252 69 G C 1.046 175.903 174.900 -0.073 0.000 1.206 69 G CA 0.160 45.241 45.100 -0.033 0.000 0.861 69 G HN 1.627 nan 8.290 nan 0.000 0.561 70 S N -0.439 115.198 115.700 -0.105 0.000 2.419 70 S HA -0.150 4.321 4.470 0.003 0.000 0.235 70 S C 1.639 176.139 174.600 -0.165 0.000 1.019 70 S CA 1.754 59.885 58.200 -0.115 0.000 0.982 70 S CB -0.066 63.068 63.200 -0.110 0.000 0.789 70 S HN 0.550 nan 8.310 nan 0.000 0.490 71 E N 0.572 120.593 120.200 -0.298 0.000 2.472 71 E HA 0.291 4.643 4.350 0.003 0.000 0.196 71 E C -0.175 176.336 176.600 -0.148 0.000 1.033 71 E CA -0.214 55.972 56.400 -0.356 0.000 0.886 71 E CB 0.346 29.468 29.700 -0.963 0.000 0.944 71 E HN 0.382 nan 8.360 nan 0.000 0.492 72 V N 1.421 121.298 119.914 -0.062 0.000 2.740 72 V HA 0.014 4.136 4.120 0.003 0.000 0.303 72 V C 1.033 177.152 176.094 0.042 0.000 1.054 72 V CA 0.748 63.082 62.300 0.058 0.000 1.106 72 V CB 1.359 33.241 31.823 0.100 0.000 0.957 72 V HN 0.165 nan 8.190 nan 0.000 0.486 73 K N 1.148 121.580 120.400 0.053 0.000 2.538 73 K HA 0.190 4.512 4.320 0.003 0.000 0.215 73 K C 0.160 176.737 176.600 -0.040 0.000 1.345 73 K CA -0.127 56.164 56.287 0.007 0.000 0.985 73 K CB 0.681 33.181 32.500 0.001 0.000 1.116 73 K HN 0.535 nan 8.250 nan 0.000 0.582 74 D N -0.066 120.278 120.400 -0.094 0.000 2.369 74 D HA 0.148 4.790 4.640 0.003 0.000 0.211 74 D C -0.589 175.361 176.300 -0.583 0.000 1.077 74 D CA 0.402 54.202 54.000 -0.333 0.000 0.842 74 D CB 0.409 40.931 40.800 -0.465 0.000 0.947 74 D HN -0.046 nan 8.370 nan 0.000 0.509 75 F N 0.874 120.860 119.950 0.060 0.000 2.565 75 F HA 0.370 4.898 4.527 0.002 0.000 0.313 75 F C 0.260 176.081 175.800 0.035 0.000 1.091 75 F CA -1.169 56.851 58.000 0.033 0.000 0.915 75 F CB 1.909 40.883 39.000 -0.043 0.000 1.208 75 F HN -0.370 nan 8.300 nan 0.000 0.453 76 K N 1.156 121.688 120.400 0.221 0.000 2.444 76 K HA 0.756 5.078 4.320 0.003 0.000 0.252 76 K C -3.329 173.343 176.600 0.120 0.000 0.993 76 K CA -2.426 53.940 56.287 0.131 0.000 0.847 76 K CB 2.025 34.581 32.500 0.093 0.000 1.340 76 K HN 0.118 nan 8.250 nan 0.000 0.446 77 P HA 0.027 nan 4.420 nan 0.000 0.265 77 P C 0.428 177.773 177.300 0.075 0.000 1.193 77 P CA 1.262 64.404 63.100 0.070 0.000 0.765 77 P CB 0.689 32.422 31.700 0.054 0.000 0.823 78 G N 1.778 110.622 108.800 0.074 0.000 2.232 78 G HA2 -0.171 3.791 3.960 0.003 0.000 0.226 78 G HA3 -0.171 3.791 3.960 0.003 0.000 0.226 78 G C -0.068 174.887 174.900 0.091 0.000 0.996 78 G CA -0.417 44.727 45.100 0.073 0.000 0.626 78 G HN 0.504 nan 8.290 nan 0.000 0.509 79 D N 1.316 121.789 120.400 0.122 0.000 2.389 79 D HA 0.353 4.995 4.640 0.003 0.000 0.247 79 D C 0.845 177.219 176.300 0.124 0.000 1.128 79 D CA 0.133 54.235 54.000 0.170 0.000 0.884 79 D CB 0.617 41.578 40.800 0.267 0.000 1.194 79 D HN 0.335 nan 8.370 nan 0.000 0.441 80 R N 0.995 121.579 120.500 0.141 0.000 2.308 80 R HA 0.435 4.777 4.340 0.003 0.000 0.305 80 R C -0.169 176.194 176.300 0.105 0.000 1.053 80 R CA -0.641 55.521 56.100 0.102 0.000 0.957 80 R CB 1.209 31.570 30.300 0.102 0.000 1.022 80 R HN 0.274 nan 8.270 nan 0.000 0.461 81 V N -0.499 119.445 119.914 0.051 0.000 3.049 81 V HA 0.543 4.665 4.120 0.003 0.000 0.309 81 V C -0.463 175.656 176.094 0.041 0.000 1.148 81 V CA -1.046 61.264 62.300 0.017 0.000 0.990 81 V CB 2.164 33.897 31.823 -0.150 0.000 1.039 81 V HN 0.352 nan 8.190 nan 0.000 0.430 82 V N 2.838 122.781 119.914 0.049 0.000 2.439 82 V HA 0.563 4.684 4.120 0.003 0.000 0.282 82 V C -0.034 176.096 176.094 0.060 0.000 1.039 82 V CA -0.440 61.897 62.300 0.063 0.000 0.913 82 V CB 1.526 33.388 31.823 0.066 0.000 0.983 82 V HN 0.771 nan 8.190 nan 0.000 0.460 83 V N 7.392 127.363 119.914 0.095 0.000 2.334 83 V HA 0.353 4.475 4.120 0.003 0.000 0.281 83 V C -2.048 174.131 176.094 0.141 0.000 1.016 83 V CA -1.794 60.589 62.300 0.138 0.000 0.832 83 V CB 1.781 33.751 31.823 0.246 0.000 0.999 83 V HN 0.763 nan 8.190 nan 0.000 0.439 84 P HA 0.080 nan 4.420 nan 0.000 0.268 84 P C 0.631 178.014 177.300 0.138 0.000 1.205 84 P CA 0.085 63.245 63.100 0.100 0.000 0.771 84 P CB 1.404 33.154 31.700 0.083 0.000 0.858 85 A N 3.955 126.843 122.820 0.113 0.000 1.902 85 A HA -0.110 4.211 4.320 0.003 0.000 0.217 85 A C 1.191 178.835 177.584 0.100 0.000 1.181 85 A CA 1.298 53.421 52.037 0.143 0.000 0.623 85 A CB -0.855 18.100 19.000 -0.074 0.000 0.818 85 A HN 0.514 nan 8.150 nan 0.000 0.443 86 I N 0.858 121.438 120.570 0.016 0.000 2.352 86 I HA 0.237 4.409 4.170 0.003 0.000 0.290 86 I C -0.310 175.799 176.117 -0.013 0.000 1.036 86 I CA 0.760 62.063 61.300 0.005 0.000 1.336 86 I CB 1.313 39.301 38.000 -0.020 0.000 1.407 86 I HN -0.047 nan 8.210 nan 0.000 0.497 87 T N 7.869 122.358 114.554 -0.109 0.000 3.317 87 T HA 0.303 4.655 4.350 0.003 0.000 0.361 87 T C -2.442 172.158 174.700 -0.166 0.000 1.499 87 T CA -1.013 61.010 62.100 -0.129 0.000 1.529 87 T CB 0.688 69.380 68.868 -0.293 0.000 0.997 87 T HN 0.339 nan 8.240 nan 0.000 0.624 88 P HA 0.191 nan 4.420 nan 0.000 0.275 88 P C -0.642 176.440 177.300 -0.362 0.000 1.270 88 P CA -0.213 62.662 63.100 -0.374 0.000 0.791 88 P CB 0.841 32.157 31.700 -0.640 0.000 1.089 89 D N -0.829 119.378 120.400 -0.322 0.000 2.473 89 D HA 0.158 4.800 4.640 0.003 0.000 0.226 89 D C 0.367 176.542 176.300 -0.208 0.000 1.089 89 D CA -0.504 53.393 54.000 -0.171 0.000 0.883 89 D CB -0.386 40.356 40.800 -0.097 0.000 1.029 89 D HN 0.196 nan 8.370 nan 0.000 0.517 90 W N 2.519 123.807 121.300 -0.020 0.000 2.560 90 W HA 0.004 4.665 4.660 0.002 0.000 0.252 90 W C 1.114 177.623 176.519 -0.017 0.000 1.242 90 W CA -0.034 57.304 57.345 -0.013 0.000 1.242 90 W CB -0.005 29.438 29.460 -0.029 0.000 1.136 90 W HN 0.226 nan 8.180 nan 0.000 0.625 91 R N 0.303 120.869 120.500 0.111 0.000 3.863 91 R HA 0.193 4.535 4.340 0.003 0.000 0.304 91 R C 0.252 176.569 176.300 0.028 0.000 1.485 91 R CA 0.013 56.151 56.100 0.063 0.000 1.355 91 R CB 0.337 30.646 30.300 0.014 0.000 1.457 91 R HN -0.178 nan 8.270 nan 0.000 0.669 92 T N -2.078 112.494 114.554 0.030 0.000 2.883 92 T HA 0.153 4.505 4.350 0.003 0.000 0.284 92 T C 1.189 175.911 174.700 0.037 0.000 1.041 92 T CA -0.415 61.694 62.100 0.015 0.000 1.007 92 T CB 1.904 70.763 68.868 -0.014 0.000 1.220 92 T HN 0.128 nan 8.240 nan 0.000 0.552 93 S N 0.246 115.966 115.700 0.033 0.000 2.338 93 S HA -0.094 4.378 4.470 0.003 0.000 0.218 93 S C 1.794 176.434 174.600 0.066 0.000 1.032 93 S CA 1.824 60.050 58.200 0.044 0.000 0.999 93 S CB -0.584 62.635 63.200 0.032 0.000 0.905 93 S HN 0.779 nan 8.310 nan 0.000 0.439 94 E N 1.042 121.282 120.200 0.067 0.000 2.273 94 E HA -0.105 4.247 4.350 0.003 0.000 0.198 94 E C 2.069 178.753 176.600 0.140 0.000 1.002 94 E CA 0.919 57.385 56.400 0.111 0.000 0.828 94 E CB -0.905 28.858 29.700 0.106 0.000 0.747 94 E HN 0.485 nan 8.360 nan 0.000 0.491 95 V N 1.310 121.286 119.914 0.102 0.000 2.809 95 V HA -0.186 3.936 4.120 0.003 0.000 0.256 95 V C 2.261 178.446 176.094 0.151 0.000 1.080 95 V CA 1.535 63.916 62.300 0.136 0.000 1.102 95 V CB -0.421 31.487 31.823 0.142 0.000 0.705 95 V HN 0.247 nan 8.190 nan 0.000 0.475 96 Q N -0.677 119.194 119.800 0.119 0.000 2.354 96 Q HA 0.037 4.379 4.340 0.003 0.000 0.203 96 Q C 2.168 178.231 176.000 0.104 0.000 0.933 96 Q CA 0.458 56.321 55.803 0.101 0.000 0.901 96 Q CB 0.056 28.840 28.738 0.078 0.000 1.007 96 Q HN 0.566 nan 8.270 nan 0.000 0.495 97 R N -0.346 120.236 120.500 0.136 0.000 2.275 97 R HA 0.049 4.391 4.340 0.003 0.000 0.199 97 R C 0.894 177.306 176.300 0.186 0.000 0.989 97 R CA 0.726 56.937 56.100 0.186 0.000 1.016 97 R CB 0.402 30.839 30.300 0.229 0.000 0.918 97 R HN 0.330 nan 8.270 nan 0.000 0.473 98 G N 0.337 109.190 108.800 0.088 0.000 2.131 98 G HA2 -0.259 3.702 3.960 0.003 0.000 0.223 98 G HA3 -0.259 3.702 3.960 0.003 0.000 0.223 98 G C -0.436 174.206 174.900 -0.430 0.000 0.990 98 G CA -0.393 44.631 45.100 -0.127 0.000 0.671 98 G HN 0.342 nan 8.290 nan 0.000 0.521 99 Y N 1.555 121.911 120.300 0.093 0.000 2.748 99 Y HA 0.351 4.902 4.550 0.001 0.000 0.359 99 Y C 1.637 177.537 175.900 -0.000 0.000 1.030 99 Y CA -0.622 57.510 58.100 0.053 0.000 1.169 99 Y CB -0.068 38.414 38.460 0.038 0.000 1.127 99 Y HN 0.446 nan 8.280 nan 0.000 0.644 100 H N -0.906 118.168 119.070 0.006 0.000 2.489 100 H HA -0.114 4.444 4.556 0.003 0.000 0.293 100 H C 0.672 175.882 175.328 -0.197 0.000 1.066 100 H CA 1.336 57.240 56.048 -0.239 0.000 1.305 100 H CB 0.158 29.543 29.762 -0.629 0.000 1.386 100 H HN 0.467 nan 8.280 nan 0.000 0.551 101 Q N 0.847 120.292 119.800 -0.592 0.000 2.226 101 Q HA -0.106 4.236 4.340 0.003 0.000 0.204 101 Q C 0.567 176.262 176.000 -0.508 0.000 0.975 101 Q CA 1.457 56.948 55.803 -0.519 0.000 0.866 101 Q CB -0.063 28.361 28.738 -0.524 0.000 0.915 101 Q HN 0.765 nan 8.270 nan 0.000 0.440 102 H N -1.773 117.239 119.070 -0.097 0.000 2.490 102 H HA 0.317 4.876 4.556 0.004 0.000 0.285 102 H C -0.617 174.678 175.328 -0.055 0.000 1.127 102 H CA -0.439 55.578 56.048 -0.051 0.000 0.993 102 H CB 0.399 30.144 29.762 -0.028 0.000 1.653 102 H HN -0.071 nan 8.280 nan 0.000 0.557 103 S N 1.115 116.793 115.700 -0.037 0.000 2.465 103 S HA 0.329 4.801 4.470 0.003 0.000 0.307 103 S C 1.402 175.967 174.600 -0.058 0.000 1.187 103 S CA 0.697 58.857 58.200 -0.068 0.000 1.141 103 S CB -0.745 62.341 63.200 -0.191 0.000 1.108 103 S HN 0.909 nan 8.310 nan 0.000 0.525 104 G N 2.791 111.579 108.800 -0.020 0.000 2.141 104 G HA2 0.127 4.089 3.960 0.003 0.000 0.231 104 G HA3 0.127 4.089 3.960 0.003 0.000 0.231 104 G C 0.640 175.534 174.900 -0.009 0.000 0.984 104 G CA -0.266 44.821 45.100 -0.022 0.000 0.660 104 G HN 1.811 nan 8.290 nan 0.000 0.525 105 G N -1.351 107.459 108.800 0.016 0.000 2.345 105 G HA2 0.488 4.450 3.960 0.003 0.000 0.310 105 G HA3 0.488 4.450 3.960 0.003 0.000 0.310 105 G C -0.310 174.637 174.900 0.078 0.000 1.476 105 G CA 0.022 45.140 45.100 0.030 0.000 0.978 105 G HN 1.183 nan 8.290 nan 0.000 0.656 106 M N 1.910 121.572 119.600 0.102 0.000 2.356 106 M HA 0.372 4.854 4.480 0.003 0.000 0.348 106 M C 1.174 177.542 176.300 0.113 0.000 1.595 106 M CA 0.447 55.869 55.300 0.203 0.000 1.095 106 M CB -0.599 32.088 32.600 0.145 0.000 1.963 106 M HN 0.979 nan 8.290 nan 0.000 0.459 107 L N 3.114 124.314 121.223 -0.038 0.000 4.937 107 L HA -0.314 4.028 4.340 0.003 0.000 0.422 107 L C 1.358 178.190 176.870 -0.064 0.000 1.059 107 L CA 0.487 55.245 54.840 -0.137 0.000 1.111 107 L CB -2.294 39.804 42.059 0.064 0.000 2.033 107 L HN 0.887 nan 8.230 nan 0.000 0.708 108 A N 0.403 123.179 122.820 -0.074 0.000 2.076 108 A HA 0.031 4.353 4.320 0.003 0.000 0.220 108 A C 2.151 179.671 177.584 -0.106 0.000 1.160 108 A CA 2.050 54.043 52.037 -0.073 0.000 0.653 108 A CB -0.560 18.406 19.000 -0.057 0.000 0.801 108 A HN 0.634 nan 8.150 nan 0.000 0.455 109 G N -1.694 107.019 108.800 -0.145 0.000 2.448 109 G HA2 -0.149 3.812 3.960 0.003 0.000 0.219 109 G HA3 -0.149 3.812 3.960 0.003 0.000 0.219 109 G C 0.469 175.332 174.900 -0.061 0.000 1.127 109 G CA 0.618 45.628 45.100 -0.151 0.000 0.766 109 G HN 0.608 nan 8.290 nan 0.000 0.552 110 W N 2.072 123.227 121.300 -0.242 0.000 2.416 110 W HA 0.569 5.230 4.660 0.002 0.000 0.318 110 W C 0.846 177.249 176.519 -0.193 0.000 1.150 110 W CA -1.488 55.717 57.345 -0.233 0.000 1.392 110 W CB 0.673 29.981 29.460 -0.254 0.000 1.311 110 W HN -0.055 nan 8.180 nan 0.000 0.436 111 K N 4.059 124.272 120.400 -0.312 0.000 2.225 111 K HA 0.091 4.412 4.320 0.003 0.000 0.204 111 K C 0.253 176.631 176.600 -0.370 0.000 1.047 111 K CA -0.053 55.997 56.287 -0.395 0.000 0.970 111 K CB -0.212 32.095 32.500 -0.321 0.000 0.939 111 K HN -0.026 nan 8.250 nan 0.000 0.472 112 F N 2.798 122.606 119.950 -0.237 0.000 2.569 112 F HA -0.106 4.423 4.527 0.003 0.000 0.395 112 F C 1.245 176.895 175.800 -0.250 0.000 1.028 112 F CA 0.396 58.293 58.000 -0.172 0.000 1.158 112 F CB -0.244 38.727 39.000 -0.047 0.000 1.023 112 F HN 0.164 nan 8.300 nan 0.000 0.547 113 S N 1.613 117.286 115.700 -0.045 0.000 3.672 113 S HA -0.285 4.186 4.470 0.003 0.000 0.319 113 S C 0.910 175.280 174.600 -0.384 0.000 1.151 113 S CA 1.282 59.401 58.200 -0.136 0.000 0.911 113 S CB -1.337 61.872 63.200 0.014 0.000 0.939 113 S HN 0.906 nan 8.310 nan 0.000 0.524 114 N N -0.539 117.828 118.700 -0.555 0.000 2.357 114 N HA 0.217 4.959 4.740 0.003 0.000 0.260 114 N C 0.779 176.044 175.510 -0.409 0.000 1.035 114 N CA 1.304 53.915 53.050 -0.732 0.000 0.839 114 N CB 0.685 38.261 38.487 -1.518 0.000 1.723 114 N HN 0.920 nan 8.380 nan 0.000 0.617 115 V N -3.115 116.599 119.914 -0.332 0.000 3.544 115 V HA 0.553 4.675 4.120 0.003 0.000 0.298 115 V C -0.143 175.868 176.094 -0.138 0.000 1.580 115 V CA -0.348 61.832 62.300 -0.200 0.000 1.122 115 V CB 0.019 31.730 31.823 -0.187 0.000 0.951 115 V HN 0.106 nan 8.190 nan 0.000 0.448 116 K N 0.752 121.079 120.400 -0.122 0.000 2.502 116 K HA 0.433 4.755 4.320 0.003 0.000 0.257 116 K C -1.334 175.288 176.600 0.036 0.000 0.938 116 K CA -0.674 55.602 56.287 -0.019 0.000 0.819 116 K CB 2.272 34.780 32.500 0.014 0.000 1.333 116 K HN 0.194 nan 8.250 nan 0.000 0.434 117 D N 1.503 121.945 120.400 0.070 0.000 2.455 117 D HA 0.050 4.692 4.640 0.003 0.000 0.241 117 D C 0.531 176.865 176.300 0.057 0.000 1.138 117 D CA 0.566 54.597 54.000 0.051 0.000 0.877 117 D CB 1.099 41.942 40.800 0.071 0.000 1.187 117 D HN 0.694 nan 8.370 nan 0.000 0.451 118 G N 0.223 108.977 108.800 -0.077 0.000 2.590 118 G HA2 0.179 4.141 3.960 0.003 0.000 0.276 118 G HA3 0.179 4.141 3.960 0.003 0.000 0.276 118 G C 1.159 175.783 174.900 -0.461 0.000 1.337 118 G CA -0.005 44.924 45.100 -0.285 0.000 1.030 118 G HN 0.393 nan 8.290 nan 0.000 0.534 119 V N -3.450 116.016 119.914 -0.748 0.000 3.647 119 V HA 0.345 4.466 4.120 0.003 0.000 0.279 119 V C 0.530 176.640 176.094 0.028 0.000 1.314 119 V CA 0.038 61.906 62.300 -0.721 0.000 1.125 119 V CB -0.613 30.489 31.823 -1.201 0.000 0.907 119 V HN 0.306 nan 8.190 nan 0.000 0.434 120 F N 3.170 123.086 119.950 -0.057 0.000 2.666 120 F HA 0.784 5.313 4.527 0.003 0.000 0.362 120 F C 1.043 176.946 175.800 0.172 0.000 1.190 120 F CA -0.664 57.372 58.000 0.061 0.000 1.328 120 F CB -0.257 38.739 39.000 -0.007 0.000 1.682 120 F HN 0.335 nan 8.300 nan 0.000 0.623 121 G N -0.201 108.901 108.800 0.503 0.000 2.692 121 G HA2 0.278 4.240 3.960 0.003 0.000 0.291 121 G HA3 0.278 4.240 3.960 0.003 0.000 0.291 121 G C 0.360 175.524 174.900 0.440 0.000 1.423 121 G CA -0.605 44.743 45.100 0.414 0.000 0.843 121 G HN 0.185 nan 8.290 nan 0.000 0.486 122 E N -0.952 119.313 120.200 0.108 0.000 2.267 122 E HA -0.012 4.340 4.350 0.003 0.000 0.197 122 E C -0.384 176.006 176.600 -0.350 0.000 0.998 122 E CA 1.216 57.538 56.400 -0.131 0.000 0.830 122 E CB -0.036 29.542 29.700 -0.203 0.000 0.751 122 E HN 0.348 nan 8.360 nan 0.000 0.491 123 F N -1.284 118.746 119.950 0.134 0.000 2.686 123 F HA 0.394 4.922 4.527 0.003 0.000 0.311 123 F C -0.744 175.119 175.800 0.104 0.000 1.128 123 F CA -1.481 56.522 58.000 0.005 0.000 0.946 123 F CB 1.408 40.392 39.000 -0.026 0.000 1.336 123 F HN -0.201 nan 8.300 nan 0.000 0.457 124 F N -1.035 119.089 119.950 0.289 0.000 2.686 124 F HA 0.538 5.067 4.527 0.003 0.000 0.311 124 F C -1.490 174.473 175.800 0.271 0.000 1.128 124 F CA -0.997 57.123 58.000 0.200 0.000 0.946 124 F CB 1.346 40.346 39.000 -0.000 0.000 1.336 124 F HN 0.586 nan 8.300 nan 0.000 0.457 125 H N 1.714 121.091 119.070 0.511 0.000 2.519 125 H HA 0.656 5.214 4.556 0.003 0.000 0.316 125 H C -1.690 173.942 175.328 0.505 0.000 1.065 125 H CA -0.540 55.739 56.048 0.385 0.000 1.264 125 H CB 1.707 31.610 29.762 0.235 0.000 1.413 125 H HN 0.626 nan 8.280 nan 0.000 0.465 126 V N 7.587 127.520 119.914 0.032 0.000 2.347 126 V HA 0.082 4.203 4.120 0.003 0.000 0.280 126 V C 0.420 176.377 176.094 -0.227 0.000 1.021 126 V CA -1.056 61.281 62.300 0.063 0.000 0.847 126 V CB 0.971 32.891 31.823 0.162 0.000 0.990 126 V HN 0.806 nan 8.190 nan 0.000 0.444 127 N N 3.677 122.347 118.700 -0.049 0.000 2.530 127 N HA 0.056 4.798 4.740 0.003 0.000 0.273 127 N C 0.013 175.565 175.510 0.071 0.000 1.173 127 N CA -0.221 52.866 53.050 0.061 0.000 0.967 127 N CB 1.082 39.662 38.487 0.155 0.000 1.109 127 N HN 0.703 nan 8.380 nan 0.000 0.453 128 D N 0.303 120.779 120.400 0.127 0.000 2.927 128 D HA -0.189 4.453 4.640 0.003 0.000 0.236 128 D C 1.033 177.419 176.300 0.142 0.000 1.163 128 D CA 0.709 54.814 54.000 0.174 0.000 0.801 128 D CB -0.769 40.154 40.800 0.205 0.000 0.975 128 D HN 0.745 nan 8.370 nan 0.000 0.413 129 A N 1.976 124.864 122.820 0.114 0.000 1.892 129 A HA -0.260 4.061 4.320 0.003 0.000 0.218 129 A C 1.875 179.595 177.584 0.227 0.000 1.188 129 A CA 2.092 54.165 52.037 0.059 0.000 0.631 129 A CB -0.117 18.919 19.000 0.059 0.000 0.822 129 A HN 0.469 nan 8.150 nan 0.000 0.447 130 D N -0.965 119.626 120.400 0.319 0.000 2.178 130 D HA -0.094 4.548 4.640 0.003 0.000 0.201 130 D C 1.837 178.241 176.300 0.172 0.000 0.980 130 D CA 1.050 55.240 54.000 0.317 0.000 0.842 130 D CB -0.179 40.724 40.800 0.172 0.000 0.948 130 D HN 0.337 nan 8.370 nan 0.000 0.472 131 M N -0.354 119.290 119.600 0.075 0.000 2.501 131 M HA 0.060 4.542 4.480 0.003 0.000 0.261 131 M C 0.716 177.021 176.300 0.009 0.000 1.129 131 M CA 0.594 55.819 55.300 -0.125 0.000 1.126 131 M CB 0.106 32.535 32.600 -0.286 0.000 1.359 131 M HN -0.082 nan 8.290 nan 0.000 0.471 132 N N 0.017 118.794 118.700 0.129 0.000 2.177 132 N HA 0.326 5.068 4.740 0.003 0.000 0.218 132 N C -0.151 175.378 175.510 0.031 0.000 1.182 132 N CA 0.148 53.281 53.050 0.138 0.000 0.882 132 N CB 1.751 40.336 38.487 0.163 0.000 1.052 132 N HN 0.250 nan 8.380 nan 0.000 0.519 133 L N 0.141 121.330 121.223 -0.057 0.000 2.303 133 L HA 0.842 5.184 4.340 0.003 0.000 0.266 133 L C -0.484 176.385 176.870 -0.003 0.000 1.011 133 L CA -0.982 53.693 54.840 -0.275 0.000 0.818 133 L CB 2.039 43.475 42.059 -1.038 0.000 1.326 133 L HN -0.147 nan 8.230 nan 0.000 0.435 134 A N -0.276 122.549 122.820 0.010 0.000 2.459 134 A HA 0.587 4.909 4.320 0.003 0.000 0.296 134 A C -1.403 176.303 177.584 0.203 0.000 1.039 134 A CA -0.611 51.562 52.037 0.226 0.000 0.698 134 A CB 0.698 19.790 19.000 0.152 0.000 1.261 134 A HN 0.769 nan 8.150 nan 0.000 0.405 135 H N 0.447 119.713 119.070 0.326 0.000 2.897 135 H HA 0.328 4.886 4.556 0.003 0.000 0.347 135 H C -0.079 175.328 175.328 0.131 0.000 1.068 135 H CA 0.618 56.806 56.048 0.233 0.000 1.426 135 H CB 0.744 30.599 29.762 0.154 0.000 1.410 135 H HN 0.552 nan 8.280 nan 0.000 0.597 136 L N 5.698 127.060 121.223 0.232 0.000 2.262 136 L HA 0.419 4.760 4.340 0.003 0.000 0.288 136 L C -2.528 174.431 176.870 0.149 0.000 1.035 136 L CA -1.954 52.980 54.840 0.156 0.000 0.820 136 L CB 0.717 42.847 42.059 0.118 0.000 1.204 136 L HN 0.449 nan 8.230 nan 0.000 0.424 137 P HA 0.119 nan 4.420 nan 0.000 0.268 137 P C 0.089 177.470 177.300 0.136 0.000 1.205 137 P CA -0.324 62.861 63.100 0.142 0.000 0.771 137 P CB 0.523 32.343 31.700 0.201 0.000 0.858 138 K N 4.534 125.002 120.400 0.113 0.000 2.209 138 K HA -0.181 4.141 4.320 0.003 0.000 0.204 138 K C 0.868 177.507 176.600 0.065 0.000 1.048 138 K CA 1.680 58.016 56.287 0.081 0.000 0.940 138 K CB -0.383 32.155 32.500 0.064 0.000 0.729 138 K HN 0.463 nan 8.250 nan 0.000 0.451 139 E N 1.374 121.620 120.200 0.077 0.000 2.333 139 E HA -0.070 4.282 4.350 0.003 0.000 0.198 139 E C 0.921 177.514 176.600 -0.012 0.000 1.007 139 E CA 0.384 56.787 56.400 0.005 0.000 0.845 139 E CB -0.488 29.167 29.700 -0.076 0.000 0.766 139 E HN 0.433 nan 8.360 nan 0.000 0.507 140 I N 3.201 123.795 120.570 0.041 0.000 2.325 140 I HA 0.184 4.356 4.170 0.003 0.000 0.291 140 I C -2.210 173.924 176.117 0.030 0.000 1.019 140 I CA -2.280 59.039 61.300 0.032 0.000 1.302 140 I CB 0.827 38.870 38.000 0.073 0.000 1.401 140 I HN -0.275 nan 8.210 nan 0.000 0.485 141 P HA 0.120 nan 4.420 nan 0.000 0.268 141 P C 0.802 178.111 177.300 0.015 0.000 1.205 141 P CA -0.272 62.834 63.100 0.010 0.000 0.771 141 P CB 0.757 32.457 31.700 0.001 0.000 0.858 142 L N 1.486 122.716 121.223 0.012 0.000 2.079 142 L HA -0.230 4.112 4.340 0.003 0.000 0.210 142 L C 1.874 178.745 176.870 0.003 0.000 1.081 142 L CA 1.659 56.505 54.840 0.011 0.000 0.752 142 L CB -0.675 41.387 42.059 0.005 0.000 0.896 142 L HN 0.390 nan 8.230 nan 0.000 0.433 143 E N 0.545 120.741 120.200 -0.006 0.000 2.085 143 E HA -0.214 4.138 4.350 0.003 0.000 0.194 143 E C 2.238 178.836 176.600 -0.003 0.000 0.994 143 E CA 1.502 57.893 56.400 -0.015 0.000 0.801 143 E CB -0.405 29.281 29.700 -0.023 0.000 0.743 143 E HN 0.486 nan 8.360 nan 0.000 0.453 144 A N 1.018 123.843 122.820 0.008 0.000 1.854 144 A HA 0.042 4.363 4.320 0.003 0.000 0.214 144 A C 2.403 179.999 177.584 0.019 0.000 1.192 144 A CA 1.706 53.756 52.037 0.021 0.000 0.611 144 A CB -0.993 18.026 19.000 0.031 0.000 0.832 144 A HN 0.278 nan 8.150 nan 0.000 0.442 145 A N -0.206 122.628 122.820 0.024 0.000 1.892 145 A HA -0.127 4.195 4.320 0.003 0.000 0.218 145 A C 2.092 179.685 177.584 0.016 0.000 1.188 145 A CA 2.098 54.152 52.037 0.028 0.000 0.631 145 A CB -1.225 17.799 19.000 0.040 0.000 0.822 145 A HN 0.609 nan 8.150 nan 0.000 0.447 146 V N 0.051 119.971 119.914 0.011 0.000 2.982 146 V HA -0.239 3.883 4.120 0.003 0.000 0.265 146 V C 2.164 178.252 176.094 -0.010 0.000 1.122 146 V CA 1.589 63.892 62.300 0.004 0.000 1.143 146 V CB -0.875 30.948 31.823 -0.000 0.000 0.726 146 V HN 0.520 nan 8.190 nan 0.000 0.507 147 M N -1.099 118.490 119.600 -0.017 0.000 2.541 147 M HA 0.186 4.668 4.480 0.003 0.000 0.252 147 M C 1.916 178.172 176.300 -0.074 0.000 1.125 147 M CA 1.048 56.324 55.300 -0.039 0.000 1.091 147 M CB -0.505 32.076 32.600 -0.031 0.000 1.420 147 M HN 0.338 nan 8.290 nan 0.000 0.486 148 I N 0.675 121.211 120.570 -0.057 0.000 2.277 148 I HA -0.137 4.034 4.170 0.003 0.000 0.243 148 I C -0.479 175.601 176.117 -0.061 0.000 1.094 148 I CA 1.050 62.301 61.300 -0.082 0.000 1.393 148 I CB -1.987 35.992 38.000 -0.035 0.000 1.078 148 I HN 0.116 nan 8.210 nan 0.000 0.417 149 P HA -0.223 nan 4.420 nan 0.000 0.218 149 P C 0.768 178.071 177.300 0.005 0.000 1.152 149 P CA 1.920 65.031 63.100 0.019 0.000 0.857 149 P CB 0.133 31.863 31.700 0.050 0.000 0.787 150 D N -4.441 115.951 120.400 -0.015 0.000 2.412 150 D HA 0.022 4.664 4.640 0.003 0.000 0.298 150 D C 1.635 177.890 176.300 -0.075 0.000 1.136 150 D CA 0.247 54.226 54.000 -0.035 0.000 0.988 150 D CB -0.613 40.229 40.800 0.071 0.000 1.712 150 D HN -0.314 nan 8.370 nan 0.000 0.503 151 M N 0.480 120.036 119.600 -0.074 0.000 2.067 151 M HA -0.009 4.473 4.480 0.003 0.000 0.260 151 M C 2.394 178.592 176.300 -0.171 0.000 1.069 151 M CA 1.394 56.636 55.300 -0.097 0.000 1.117 151 M CB -1.276 31.274 32.600 -0.083 0.000 1.334 151 M HN 0.246 nan 8.290 nan 0.000 0.407 152 M N 0.433 119.870 119.600 -0.271 0.000 2.067 152 M HA -0.198 4.284 4.480 0.003 0.000 0.260 152 M C 2.235 178.200 176.300 -0.558 0.000 1.069 152 M CA 2.462 57.407 55.300 -0.592 0.000 1.117 152 M CB -0.346 31.879 32.600 -0.625 0.000 1.334 152 M HN 0.497 nan 8.290 nan 0.000 0.407 153 T N -2.666 111.724 114.554 -0.273 0.000 2.759 153 T HA -0.134 4.218 4.350 0.003 0.000 0.269 153 T C 1.616 176.333 174.700 0.029 0.000 1.042 153 T CA 1.967 64.016 62.100 -0.085 0.000 1.140 153 T CB -1.198 67.640 68.868 -0.051 0.000 0.864 153 T HN 0.411 nan 8.240 nan 0.000 0.455 154 T N 1.483 116.026 114.554 -0.017 0.000 2.701 154 T HA 0.095 4.446 4.350 0.003 0.000 0.263 154 T C 2.354 177.124 174.700 0.118 0.000 1.040 154 T CA 1.276 63.401 62.100 0.042 0.000 1.147 154 T CB -1.100 67.750 68.868 -0.030 0.000 0.865 154 T HN 0.598 nan 8.240 nan 0.000 0.426 155 G N 0.862 109.717 108.800 0.092 0.000 2.421 155 G HA2 -0.146 3.816 3.960 0.003 0.000 0.216 155 G HA3 -0.146 3.816 3.960 0.003 0.000 0.216 155 G C 1.251 176.350 174.900 0.333 0.000 1.171 155 G CA 0.382 45.585 45.100 0.171 0.000 0.775 155 G HN 0.366 nan 8.290 nan 0.000 0.543 156 F N 0.499 120.468 119.950 0.033 0.000 2.216 156 F HA 0.024 4.552 4.527 0.003 0.000 0.300 156 F C 2.293 178.151 175.800 0.095 0.000 1.085 156 F CA 0.857 58.887 58.000 0.050 0.000 1.326 156 F CB -1.003 38.029 39.000 0.054 0.000 1.027 156 F HN 0.268 nan 8.300 nan 0.000 0.497 157 H N -0.323 118.876 119.070 0.214 0.000 2.524 157 H HA 0.088 4.645 4.556 0.002 0.000 0.282 157 H C 2.293 177.681 175.328 0.100 0.000 1.016 157 H CA 0.933 57.059 56.048 0.131 0.000 1.270 157 H CB -0.404 29.416 29.762 0.098 0.000 1.394 157 H HN 0.193 nan 8.280 nan 0.000 0.568 158 G N -0.195 108.659 108.800 0.089 0.000 2.424 158 G HA2 -0.195 3.767 3.960 0.003 0.000 0.214 158 G HA3 -0.195 3.767 3.960 0.003 0.000 0.214 158 G C 1.945 176.835 174.900 -0.015 0.000 1.202 158 G CA 0.766 45.878 45.100 0.020 0.000 0.793 158 G HN 0.517 nan 8.290 nan 0.000 0.534 159 A N 1.067 123.891 122.820 0.008 0.000 1.883 159 A HA -0.097 4.225 4.320 0.003 0.000 0.217 159 A C 2.139 179.699 177.584 -0.039 0.000 1.186 159 A CA 2.132 54.153 52.037 -0.027 0.000 0.624 159 A CB -0.569 18.389 19.000 -0.070 0.000 0.822 159 A HN 0.486 nan 8.150 nan 0.000 0.444 160 E N -0.166 120.014 120.200 -0.033 0.000 2.021 160 E HA -0.222 4.130 4.350 0.003 0.000 0.200 160 E C 1.928 178.480 176.600 -0.079 0.000 1.015 160 E CA 1.488 57.866 56.400 -0.036 0.000 0.824 160 E CB -0.450 29.266 29.700 0.027 0.000 0.762 160 E HN 0.617 nan 8.360 nan 0.000 0.454 161 L N 0.579 121.693 121.223 -0.183 0.000 2.261 161 L HA -0.175 4.167 4.340 0.003 0.000 0.216 161 L C 2.414 179.254 176.870 -0.050 0.000 1.114 161 L CA 0.645 55.401 54.840 -0.140 0.000 0.777 161 L CB -0.423 41.512 42.059 -0.206 0.000 0.910 161 L HN 0.167 nan 8.230 nan 0.000 0.440 162 A N -1.283 121.513 122.820 -0.039 0.000 2.172 162 A HA -0.158 4.163 4.320 0.003 0.000 0.216 162 A C 0.680 178.263 177.584 -0.001 0.000 1.154 162 A CA 0.723 52.754 52.037 -0.009 0.000 0.701 162 A CB -0.214 18.782 19.000 -0.007 0.000 0.789 162 A HN 0.533 nan 8.150 nan 0.000 0.465 163 D N -0.779 119.617 120.400 -0.006 0.000 2.689 163 D HA -0.154 4.488 4.640 0.003 0.000 0.237 163 D C -0.246 176.053 176.300 -0.002 0.000 1.148 163 D CA 0.893 54.894 54.000 0.000 0.000 0.656 163 D CB -1.590 39.216 40.800 0.010 0.000 1.050 163 D HN 0.588 nan 8.370 nan 0.000 0.426 164 I N 0.510 121.075 120.570 -0.009 0.000 2.696 164 I HA 0.042 4.213 4.170 0.003 0.000 0.284 164 I C 1.235 177.346 176.117 -0.011 0.000 1.129 164 I CA 0.409 61.702 61.300 -0.010 0.000 1.410 164 I CB 0.628 38.617 38.000 -0.019 0.000 1.399 164 I HN -0.095 nan 8.210 nan 0.000 0.579 165 E N 5.034 125.228 120.200 -0.010 0.000 2.244 165 E HA 0.457 4.809 4.350 0.003 0.000 0.266 165 E C -1.014 175.579 176.600 -0.011 0.000 0.914 165 E CA -1.049 55.345 56.400 -0.010 0.000 0.794 165 E CB 2.154 31.849 29.700 -0.008 0.000 1.210 165 E HN 0.404 nan 8.360 nan 0.000 0.414 166 L N 1.673 122.889 121.223 -0.012 0.000 2.628 166 L HA -0.030 4.312 4.340 0.003 0.000 0.274 166 L C 1.298 178.162 176.870 -0.010 0.000 1.209 166 L CA 1.057 55.889 54.840 -0.012 0.000 0.930 166 L CB -0.486 41.566 42.059 -0.011 0.000 1.183 166 L HN 1.069 nan 8.230 nan 0.000 0.492 167 G N 2.149 110.943 108.800 -0.010 0.000 2.179 167 G HA2 -0.258 3.704 3.960 0.003 0.000 0.260 167 G HA3 -0.258 3.704 3.960 0.003 0.000 0.260 167 G C 0.458 175.355 174.900 -0.005 0.000 0.977 167 G CA 0.033 45.129 45.100 -0.007 0.000 0.641 167 G HN 0.989 nan 8.290 nan 0.000 0.533 168 A N -0.282 122.534 122.820 -0.006 0.000 2.406 168 A HA 0.629 4.951 4.320 0.003 0.000 0.243 168 A C 0.690 178.274 177.584 -0.000 0.000 1.082 168 A CA 1.261 53.297 52.037 -0.003 0.000 0.786 168 A CB 0.396 19.394 19.000 -0.003 0.000 1.029 168 A HN 0.748 nan 8.150 nan 0.000 0.495 169 T N 1.672 116.229 114.554 0.004 0.000 2.753 169 T HA 0.491 4.842 4.350 0.003 0.000 0.297 169 T C -0.286 174.421 174.700 0.012 0.000 0.981 169 T CA -0.151 61.954 62.100 0.008 0.000 0.956 169 T CB 0.365 69.239 68.868 0.010 0.000 0.936 169 T HN 0.433 nan 8.240 nan 0.000 0.463 170 V N 2.555 122.476 119.914 0.012 0.000 2.769 170 V HA 0.898 5.019 4.120 0.003 0.000 0.312 170 V C 0.043 176.151 176.094 0.023 0.000 1.058 170 V CA -1.024 61.286 62.300 0.016 0.000 0.952 170 V CB 1.808 33.637 31.823 0.010 0.000 1.019 170 V HN 0.968 nan 8.190 nan 0.000 0.445 171 A N 2.839 125.677 122.820 0.030 0.000 2.356 171 A HA 0.807 5.128 4.320 0.003 0.000 0.310 171 A C -1.080 176.528 177.584 0.041 0.000 1.075 171 A CA -0.514 51.545 52.037 0.036 0.000 0.746 171 A CB 1.767 20.791 19.000 0.040 0.000 1.221 171 A HN 0.640 nan 8.150 nan 0.000 0.443 172 V N 4.065 124.006 119.914 0.045 0.000 2.311 172 V HA 0.246 4.368 4.120 0.003 0.000 0.275 172 V C -0.252 175.874 176.094 0.054 0.000 1.022 172 V CA -0.135 62.194 62.300 0.048 0.000 0.830 172 V CB 0.828 32.681 31.823 0.050 0.000 1.012 172 V HN 0.733 nan 8.190 nan 0.000 0.452 173 L N 5.280 126.536 121.223 0.054 0.000 2.312 173 L HA 0.670 5.012 4.340 0.003 0.000 0.287 173 L C 0.870 177.768 176.870 0.047 0.000 1.091 173 L CA 0.042 54.916 54.840 0.056 0.000 0.846 173 L CB 0.414 42.510 42.059 0.060 0.000 1.219 173 L HN 0.889 nan 8.230 nan 0.000 0.439 174 G N 4.212 113.043 108.800 0.053 0.000 3.445 174 G HA2 -0.139 3.823 3.960 0.003 0.000 0.686 174 G HA3 -0.139 3.823 3.960 0.003 0.000 0.686 174 G C -0.444 174.485 174.900 0.048 0.000 1.113 174 G CA -0.470 44.656 45.100 0.043 0.000 0.974 174 G HN 0.827 nan 8.290 nan 0.000 0.492 175 I N 1.339 121.945 120.570 0.059 0.000 3.261 175 I HA 0.604 4.776 4.170 0.003 0.000 0.341 175 I C 0.923 177.078 176.117 0.062 0.000 1.355 175 I CA -0.239 61.101 61.300 0.066 0.000 1.070 175 I CB 0.076 38.124 38.000 0.080 0.000 1.742 175 I HN 0.575 nan 8.210 nan 0.000 0.498 176 G N 2.814 111.640 108.800 0.044 0.000 2.504 176 G HA2 0.285 4.247 3.960 0.003 0.000 0.257 176 G HA3 0.285 4.247 3.960 0.003 0.000 0.257 176 G C -1.246 173.676 174.900 0.037 0.000 1.451 176 G CA -0.604 44.517 45.100 0.035 0.000 1.059 176 G HN 0.271 nan 8.290 nan 0.000 0.550 177 P HA -0.077 nan 4.420 nan 0.000 0.217 177 P C 1.930 179.229 177.300 -0.002 0.000 1.150 177 P CA 0.941 64.052 63.100 0.018 0.000 0.832 177 P CB 0.075 31.775 31.700 0.001 0.000 0.787 178 V N 0.722 120.632 119.914 -0.007 0.000 2.379 178 V HA -0.104 4.017 4.120 0.003 0.000 0.245 178 V C 2.952 179.056 176.094 0.016 0.000 1.044 178 V CA 2.394 64.689 62.300 -0.007 0.000 1.036 178 V CB -1.837 29.978 31.823 -0.013 0.000 0.664 178 V HN 0.159 nan 8.190 nan 0.000 0.453 179 G N -0.102 108.713 108.800 0.024 0.000 2.418 179 G HA2 -0.213 3.748 3.960 0.003 0.000 0.217 179 G HA3 -0.213 3.748 3.960 0.003 0.000 0.217 179 G C 1.580 176.509 174.900 0.048 0.000 1.158 179 G CA 0.923 46.047 45.100 0.040 0.000 0.771 179 G HN 0.457 nan 8.290 nan 0.000 0.545 180 L N -0.086 121.166 121.223 0.049 0.000 2.042 180 L HA -0.086 4.255 4.340 0.003 0.000 0.210 180 L C 2.896 179.714 176.870 -0.087 0.000 1.076 180 L CA 0.848 55.720 54.840 0.053 0.000 0.749 180 L CB -0.342 41.785 42.059 0.114 0.000 0.893 180 L HN 0.180 nan 8.230 nan 0.000 0.432 181 M N -0.965 118.594 119.600 -0.069 0.000 2.492 181 M HA 0.010 4.492 4.480 0.003 0.000 0.262 181 M C 2.323 178.729 176.300 0.177 0.000 1.090 181 M CA 1.034 56.337 55.300 0.004 0.000 1.110 181 M CB -1.059 31.521 32.600 -0.034 0.000 1.407 181 M HN 0.228 nan 8.290 nan 0.000 0.470 182 A N -0.372 122.507 122.820 0.097 0.000 2.016 182 A HA 0.023 4.345 4.320 0.003 0.000 0.217 182 A C 2.345 179.952 177.584 0.039 0.000 1.162 182 A CA 0.846 52.937 52.037 0.090 0.000 0.662 182 A CB -0.530 18.510 19.000 0.067 0.000 0.812 182 A HN 0.246 nan 8.150 nan 0.000 0.450 183 V N -0.241 119.695 119.914 0.038 0.000 2.453 183 V HA -0.174 3.948 4.120 0.003 0.000 0.247 183 V C 2.937 179.040 176.094 0.016 0.000 1.048 183 V CA 1.793 64.118 62.300 0.042 0.000 1.049 183 V CB -0.851 31.029 31.823 0.095 0.000 0.672 183 V HN 0.572 nan 8.190 nan 0.000 0.457 184 A N 0.261 123.071 122.820 -0.016 0.000 2.016 184 A HA 0.078 4.400 4.320 0.003 0.000 0.217 184 A C 2.338 179.798 177.584 -0.207 0.000 1.162 184 A CA 1.425 53.431 52.037 -0.052 0.000 0.662 184 A CB -0.835 18.115 19.000 -0.084 0.000 0.812 184 A HN 0.497 nan 8.150 nan 0.000 0.450 185 G N -0.115 108.541 108.800 -0.240 0.000 2.414 185 G HA2 0.014 3.976 3.960 0.003 0.000 0.215 185 G HA3 0.014 3.976 3.960 0.003 0.000 0.215 185 G C 1.776 176.530 174.900 -0.242 0.000 1.188 185 G CA 1.336 46.174 45.100 -0.437 0.000 0.783 185 G HN 0.718 nan 8.290 nan 0.000 0.537 186 A N 0.896 123.646 122.820 -0.116 0.000 1.883 186 A HA -0.097 4.224 4.320 0.003 0.000 0.217 186 A C 2.221 179.758 177.584 -0.077 0.000 1.186 186 A CA 2.276 54.270 52.037 -0.073 0.000 0.624 186 A CB -0.502 18.481 19.000 -0.029 0.000 0.822 186 A HN 0.427 nan 8.150 nan 0.000 0.444 187 K N -0.317 120.038 120.400 -0.075 0.000 2.147 187 K HA -0.049 4.273 4.320 0.003 0.000 0.205 187 K C 1.692 178.241 176.600 -0.085 0.000 1.049 187 K CA 1.256 57.507 56.287 -0.060 0.000 0.936 187 K CB -0.280 32.197 32.500 -0.038 0.000 0.722 187 K HN 0.502 nan 8.250 nan 0.000 0.446 188 L N 0.418 121.552 121.223 -0.150 0.000 2.291 188 L HA -0.034 4.308 4.340 0.003 0.000 0.214 188 L C 1.804 178.598 176.870 -0.126 0.000 1.120 188 L CA 0.430 55.168 54.840 -0.171 0.000 0.799 188 L CB -0.049 41.811 42.059 -0.331 0.000 0.925 188 L HN 0.067 nan 8.230 nan 0.000 0.446 189 R N 0.207 120.641 120.500 -0.110 0.000 2.359 189 R HA 0.223 4.564 4.340 0.003 0.000 0.231 189 R C 0.974 177.246 176.300 -0.047 0.000 0.913 189 R CA 0.571 56.627 56.100 -0.072 0.000 1.075 189 R CB 0.065 30.325 30.300 -0.067 0.000 1.087 189 R HN 0.313 nan 8.270 nan 0.000 0.515 190 G N 0.876 109.648 108.800 -0.047 0.000 2.149 190 G HA2 -0.278 3.684 3.960 0.003 0.000 0.235 190 G HA3 -0.278 3.684 3.960 0.003 0.000 0.235 190 G C 0.241 175.126 174.900 -0.025 0.000 1.018 190 G CA 0.146 45.227 45.100 -0.032 0.000 0.728 190 G HN 0.527 nan 8.290 nan 0.000 0.508 191 A N -0.348 122.455 122.820 -0.027 0.000 2.462 191 A HA 0.726 5.047 4.320 0.003 0.000 0.243 191 A C 1.548 179.124 177.584 -0.013 0.000 1.076 191 A CA 1.267 53.293 52.037 -0.018 0.000 0.773 191 A CB 0.525 19.514 19.000 -0.017 0.000 1.010 191 A HN 1.513 nan 8.150 nan 0.000 0.493 192 G N 0.988 109.784 108.800 -0.007 0.000 2.632 192 G HA2 0.141 4.102 3.960 0.003 0.000 0.220 192 G HA3 0.141 4.102 3.960 0.003 0.000 0.220 192 G C 0.771 175.670 174.900 -0.001 0.000 1.439 192 G CA 0.022 45.120 45.100 -0.005 0.000 0.934 192 G HN 0.845 nan 8.290 nan 0.000 0.536 193 R N 0.254 120.756 120.500 0.003 0.000 2.389 193 R HA 0.449 4.791 4.340 0.003 0.000 0.295 193 R C -0.960 175.346 176.300 0.010 0.000 1.075 193 R CA -0.097 56.007 56.100 0.007 0.000 1.005 193 R CB 0.179 30.484 30.300 0.008 0.000 0.987 193 R HN 0.234 nan 8.270 nan 0.000 0.452 194 I N 6.754 127.333 120.570 0.014 0.000 2.439 194 I HA 0.270 4.442 4.170 0.003 0.000 0.283 194 I C -0.378 175.755 176.117 0.027 0.000 1.023 194 I CA -0.626 60.686 61.300 0.020 0.000 1.100 194 I CB 1.880 39.893 38.000 0.021 0.000 1.238 194 I HN 0.514 nan 8.210 nan 0.000 0.445 195 I N 5.914 126.502 120.570 0.030 0.000 2.297 195 I HA 0.437 4.608 4.170 0.003 0.000 0.291 195 I C 0.538 176.680 176.117 0.043 0.000 1.033 195 I CA -0.317 61.004 61.300 0.034 0.000 1.253 195 I CB 1.260 39.280 38.000 0.033 0.000 1.396 195 I HN 0.581 nan 8.210 nan 0.000 0.476 196 A N 6.878 129.726 122.820 0.047 0.000 2.289 196 A HA 0.604 4.926 4.320 0.003 0.000 0.298 196 A C -0.270 177.349 177.584 0.058 0.000 1.208 196 A CA -0.417 51.654 52.037 0.057 0.000 0.845 196 A CB 0.742 19.781 19.000 0.066 0.000 1.125 196 A HN 0.487 nan 8.150 nan 0.000 0.517 197 V N 2.962 122.915 119.914 0.065 0.000 2.318 197 V HA 0.704 4.826 4.120 0.003 0.000 0.271 197 V C 0.717 176.867 176.094 0.093 0.000 1.030 197 V CA 0.679 63.026 62.300 0.078 0.000 0.844 197 V CB 0.463 32.335 31.823 0.082 0.000 1.015 197 V HN 1.316 nan 8.190 nan 0.000 0.460 198 G N 2.832 111.688 108.800 0.093 0.000 2.547 198 G HA2 0.483 4.445 3.960 0.003 0.000 0.291 198 G HA3 0.483 4.445 3.960 0.003 0.000 0.291 198 G C 0.042 174.978 174.900 0.060 0.000 1.471 198 G CA 0.246 45.407 45.100 0.102 0.000 0.798 198 G HN 0.638 nan 8.290 nan 0.000 0.504 199 S N -0.917 114.818 115.700 0.058 0.000 2.613 199 S HA 0.220 4.692 4.470 0.003 0.000 0.235 199 S C 0.817 175.415 174.600 -0.003 0.000 1.073 199 S CA -0.241 57.945 58.200 -0.024 0.000 0.899 199 S CB 0.156 63.286 63.200 -0.117 0.000 0.818 199 S HN 0.562 nan 8.310 nan 0.000 0.484 200 R N 3.439 123.958 120.500 0.032 0.000 2.473 200 R HA 0.123 4.465 4.340 0.003 0.000 0.315 200 R C -1.517 174.794 176.300 0.019 0.000 0.972 200 R CA -0.690 55.426 56.100 0.027 0.000 1.047 200 R CB 0.098 30.421 30.300 0.039 0.000 0.932 200 R HN 0.366 nan 8.270 nan 0.000 0.411 201 P HA -0.216 nan 4.420 nan 0.000 0.217 201 P C 1.212 178.517 177.300 0.009 0.000 1.148 201 P CA 1.067 64.170 63.100 0.004 0.000 0.828 201 P CB 0.216 31.914 31.700 -0.003 0.000 0.783 202 V N -0.346 119.576 119.914 0.013 0.000 2.548 202 V HA -0.161 3.961 4.120 0.003 0.000 0.249 202 V C 2.356 178.465 176.094 0.026 0.000 1.055 202 V CA 1.820 64.126 62.300 0.011 0.000 1.065 202 V CB -1.083 30.749 31.823 0.016 0.000 0.681 202 V HN 0.146 nan 8.190 nan 0.000 0.462 203 C N -0.166 119.158 119.300 0.040 0.000 2.486 203 C HA -0.004 4.458 4.460 0.003 0.000 0.279 203 C C 2.669 177.701 174.990 0.070 0.000 1.302 203 C CA 1.027 60.083 59.018 0.063 0.000 1.720 203 C CB -0.745 27.033 27.740 0.063 0.000 2.030 203 C HN 0.620 nan 8.230 nan 0.000 0.490 204 V N 0.501 120.446 119.914 0.051 0.000 2.407 204 V HA -0.192 3.929 4.120 0.003 0.000 0.248 204 V C 2.089 178.212 176.094 0.048 0.000 1.055 204 V CA 2.652 64.982 62.300 0.049 0.000 1.049 204 V CB -0.913 30.927 31.823 0.029 0.000 0.662 204 V HN 0.570 nan 8.190 nan 0.000 0.455 205 D N 0.953 121.372 120.400 0.031 0.000 2.219 205 D HA -0.092 4.550 4.640 0.003 0.000 0.205 205 D C 1.996 178.314 176.300 0.030 0.000 0.970 205 D CA 1.528 55.539 54.000 0.018 0.000 0.851 205 D CB 0.346 41.140 40.800 -0.009 0.000 0.943 205 D HN 0.580 nan 8.370 nan 0.000 0.488 206 A N 0.872 123.722 122.820 0.050 0.000 1.903 206 A HA 0.212 4.533 4.320 0.003 0.000 0.213 206 A C 2.431 180.120 177.584 0.177 0.000 1.185 206 A CA 1.446 53.529 52.037 0.077 0.000 0.628 206 A CB -0.655 18.424 19.000 0.133 0.000 0.830 206 A HN 0.273 nan 8.150 nan 0.000 0.446 207 A N 0.519 123.448 122.820 0.182 0.000 1.873 207 A HA -0.239 4.083 4.320 0.003 0.000 0.218 207 A C 2.091 179.763 177.584 0.147 0.000 1.193 207 A CA 2.038 54.193 52.037 0.196 0.000 0.629 207 A CB -0.591 18.487 19.000 0.130 0.000 0.826 207 A HN 0.527 nan 8.150 nan 0.000 0.447 208 K N -1.867 118.591 120.400 0.096 0.000 2.113 208 K HA -0.211 4.111 4.320 0.003 0.000 0.208 208 K C 1.954 178.586 176.600 0.053 0.000 1.047 208 K CA 1.816 58.142 56.287 0.065 0.000 0.928 208 K CB -0.402 32.128 32.500 0.050 0.000 0.716 208 K HN 0.662 nan 8.250 nan 0.000 0.446 209 Y N -0.037 120.208 120.300 -0.092 0.000 2.352 209 Y HA -0.215 4.337 4.550 0.003 0.000 0.292 209 Y C 1.281 177.049 175.900 -0.220 0.000 1.136 209 Y CA 1.338 59.317 58.100 -0.202 0.000 1.227 209 Y CB 0.006 38.253 38.460 -0.356 0.000 0.991 209 Y HN 0.025 nan 8.280 nan 0.000 0.545 210 Y N -0.544 119.714 120.300 -0.069 0.000 2.466 210 Y HA 0.325 4.877 4.550 0.003 0.000 0.272 210 Y C 1.873 177.716 175.900 -0.096 0.000 1.169 210 Y CA 0.284 58.307 58.100 -0.128 0.000 1.285 210 Y CB 0.566 39.046 38.460 0.033 0.000 1.078 210 Y HN 0.219 nan 8.280 nan 0.000 0.523 211 G N -1.169 107.662 108.800 0.052 0.000 2.425 211 G HA2 -0.038 3.924 3.960 0.003 0.000 0.177 211 G HA3 -0.038 3.924 3.960 0.003 0.000 0.177 211 G C 0.261 175.182 174.900 0.035 0.000 0.999 211 G CA -0.422 44.695 45.100 0.027 0.000 0.723 211 G HN 0.435 nan 8.290 nan 0.000 0.491 212 A N 1.003 123.858 122.820 0.059 0.000 2.477 212 A HA 0.590 4.912 4.320 0.003 0.000 0.246 212 A C 1.543 179.146 177.584 0.033 0.000 1.078 212 A CA 1.665 53.732 52.037 0.050 0.000 0.770 212 A CB 0.327 19.366 19.000 0.066 0.000 1.011 212 A HN 1.326 nan 8.150 nan 0.000 0.494 213 T N -1.125 113.444 114.554 0.025 0.000 2.990 213 T HA 0.273 4.625 4.350 0.003 0.000 0.250 213 T C -0.166 174.545 174.700 0.018 0.000 1.041 213 T CA 0.719 62.829 62.100 0.018 0.000 1.010 213 T CB -0.142 68.733 68.868 0.012 0.000 1.003 213 T HN 0.580 nan 8.240 nan 0.000 0.499 214 D N 0.480 120.894 120.400 0.023 0.000 2.819 214 D HA 0.580 5.221 4.640 0.003 0.000 0.232 214 D C -1.133 175.183 176.300 0.026 0.000 1.160 214 D CA -0.622 53.391 54.000 0.021 0.000 0.858 214 D CB 1.649 42.461 40.800 0.020 0.000 1.610 214 D HN 0.040 nan 8.370 nan 0.000 0.481 215 I N 1.398 121.981 120.570 0.023 0.000 2.441 215 I HA 0.446 4.618 4.170 0.003 0.000 0.295 215 I C -0.557 175.572 176.117 0.020 0.000 0.994 215 I CA -0.861 60.454 61.300 0.025 0.000 1.144 215 I CB 1.716 39.727 38.000 0.019 0.000 1.314 215 I HN 0.172 nan 8.210 nan 0.000 0.445 216 V N 6.144 126.074 119.914 0.028 0.000 2.407 216 V HA 0.341 4.462 4.120 0.003 0.000 0.291 216 V C -0.010 176.099 176.094 0.025 0.000 1.018 216 V CA -0.733 61.584 62.300 0.028 0.000 0.842 216 V CB 1.847 33.697 31.823 0.044 0.000 0.996 216 V HN 0.663 nan 8.190 nan 0.000 0.426 217 N N 3.641 122.333 118.700 -0.014 0.000 2.437 217 N HA 0.144 4.886 4.740 0.003 0.000 0.259 217 N C 0.868 176.318 175.510 -0.101 0.000 0.983 217 N CA -0.463 52.534 53.050 -0.090 0.000 0.937 217 N CB 1.343 39.745 38.487 -0.143 0.000 1.122 217 N HN 0.728 nan 8.380 nan 0.000 0.499 218 Y N 3.234 123.544 120.300 0.017 0.000 2.446 218 Y HA -0.046 4.506 4.550 0.003 0.000 0.287 218 Y C 0.887 176.795 175.900 0.013 0.000 1.159 218 Y CA 1.113 59.222 58.100 0.016 0.000 1.297 218 Y CB -0.282 38.188 38.460 0.016 0.000 0.974 218 Y HN 0.365 nan 8.280 nan 0.000 0.557 219 K N 0.518 120.617 120.400 -0.501 0.000 2.591 219 K HA -0.014 4.308 4.320 0.003 0.000 0.197 219 K C -0.285 176.253 176.600 -0.103 0.000 1.026 219 K CA 0.601 56.709 56.287 -0.297 0.000 1.127 219 K CB 0.019 32.268 32.500 -0.419 0.000 0.871 219 K HN 0.392 nan 8.250 nan 0.000 0.507 220 D N -0.007 120.365 120.400 -0.047 0.000 2.540 220 D HA 0.162 4.804 4.640 0.003 0.000 0.229 220 D C 0.426 176.736 176.300 0.017 0.000 1.250 220 D CA 0.102 54.092 54.000 -0.017 0.000 0.817 220 D CB 1.323 42.108 40.800 -0.024 0.000 1.060 220 D HN 0.258 nan 8.370 nan 0.000 0.508 221 G N 0.899 109.726 108.800 0.045 0.000 2.343 221 G HA2 -0.011 3.950 3.960 0.003 0.000 0.465 221 G HA3 -0.011 3.950 3.960 0.003 0.000 0.465 221 G C -2.980 171.966 174.900 0.077 0.000 1.282 221 G CA -1.202 43.931 45.100 0.055 0.000 0.996 221 G HN -0.160 nan 8.290 nan 0.000 0.521 222 P HA 0.340 nan 4.420 nan 0.000 0.267 222 P C 1.290 178.629 177.300 0.065 0.000 1.205 222 P CA -0.343 62.795 63.100 0.063 0.000 0.765 222 P CB 0.492 32.218 31.700 0.044 0.000 0.828 223 I N 2.855 123.470 120.570 0.076 0.000 2.099 223 I HA -0.291 3.881 4.170 0.003 0.000 0.239 223 I C 2.231 178.379 176.117 0.052 0.000 1.066 223 I CA 1.492 62.835 61.300 0.072 0.000 1.324 223 I CB -0.693 37.354 38.000 0.078 0.000 1.037 223 I HN 0.478 nan 8.210 nan 0.000 0.401 224 E N 1.554 121.781 120.200 0.046 0.000 2.164 224 E HA -0.307 4.045 4.350 0.003 0.000 0.206 224 E C 2.064 178.685 176.600 0.036 0.000 1.032 224 E CA 2.334 58.758 56.400 0.040 0.000 0.832 224 E CB -0.994 28.727 29.700 0.036 0.000 0.742 224 E HN 0.660 nan 8.360 nan 0.000 0.460 225 S N 0.752 116.473 115.700 0.035 0.000 2.395 225 S HA -0.098 4.374 4.470 0.003 0.000 0.225 225 S C 2.111 176.728 174.600 0.029 0.000 1.027 225 S CA 0.681 58.899 58.200 0.030 0.000 0.965 225 S CB -0.254 62.962 63.200 0.028 0.000 0.812 225 S HN 0.250 nan 8.310 nan 0.000 0.482 226 Q N 0.437 120.257 119.800 0.033 0.000 2.084 226 Q HA -0.012 4.330 4.340 0.003 0.000 0.202 226 Q C 1.988 178.005 176.000 0.029 0.000 0.978 226 Q CA 1.397 57.219 55.803 0.030 0.000 0.844 226 Q CB -0.434 28.325 28.738 0.035 0.000 0.898 226 Q HN 0.484 nan 8.270 nan 0.000 0.426 227 I N 0.127 120.717 120.570 0.033 0.000 2.315 227 I HA -0.241 3.931 4.170 0.003 0.000 0.248 227 I C 2.086 178.219 176.117 0.027 0.000 1.117 227 I CA 1.129 62.447 61.300 0.031 0.000 1.404 227 I CB -0.257 37.764 38.000 0.035 0.000 1.071 227 I HN 0.248 nan 8.210 nan 0.000 0.419 228 M N -0.080 119.536 119.600 0.027 0.000 2.159 228 M HA -0.183 4.298 4.480 0.003 0.000 0.263 228 M C 1.962 178.274 176.300 0.019 0.000 1.063 228 M CA 1.475 56.789 55.300 0.023 0.000 1.110 228 M CB -1.450 31.164 32.600 0.024 0.000 1.374 228 M HN 0.296 nan 8.290 nan 0.000 0.411 229 N N 0.773 119.485 118.700 0.019 0.000 2.080 229 N HA -0.058 4.683 4.740 0.003 0.000 0.189 229 N C 1.942 177.461 175.510 0.015 0.000 1.036 229 N CA 1.177 54.237 53.050 0.016 0.000 0.846 229 N CB -0.607 37.889 38.487 0.016 0.000 1.015 229 N HN 0.368 nan 8.380 nan 0.000 0.423 230 L N 0.715 121.948 121.223 0.016 0.000 2.129 230 L HA -0.136 4.205 4.340 0.003 0.000 0.212 230 L C 1.524 178.402 176.870 0.014 0.000 1.087 230 L CA 1.466 56.315 54.840 0.015 0.000 0.757 230 L CB -0.899 41.171 42.059 0.017 0.000 0.896 230 L HN 0.321 nan 8.230 nan 0.000 0.434 231 T N -4.661 109.903 114.554 0.015 0.000 3.243 231 T HA 0.232 4.584 4.350 0.003 0.000 0.264 231 T C 0.402 175.109 174.700 0.012 0.000 1.000 231 T CA -0.434 61.674 62.100 0.014 0.000 0.901 231 T CB 0.166 69.043 68.868 0.016 0.000 1.083 231 T HN 0.117 nan 8.240 nan 0.000 0.559 232 E N 0.845 121.051 120.200 0.011 0.000 2.294 232 E HA -0.167 4.185 4.350 0.003 0.000 0.228 232 E C 1.252 177.858 176.600 0.011 0.000 1.253 232 E CA 1.115 57.520 56.400 0.010 0.000 0.716 232 E CB -1.839 27.866 29.700 0.008 0.000 1.184 232 E HN 1.008 nan 8.360 nan 0.000 0.374 233 G N -0.944 107.864 108.800 0.013 0.000 2.155 233 G HA2 -0.458 3.504 3.960 0.003 0.000 0.257 233 G HA3 -0.458 3.504 3.960 0.003 0.000 0.257 233 G C 0.957 175.865 174.900 0.014 0.000 0.983 233 G CA 0.881 45.989 45.100 0.014 0.000 0.676 233 G HN 0.446 nan 8.290 nan 0.000 0.528 234 K N 0.051 120.459 120.400 0.013 0.000 2.186 234 K HA 0.384 4.706 4.320 0.003 0.000 0.202 234 K C 1.704 178.314 176.600 0.016 0.000 1.052 234 K CA 0.687 56.981 56.287 0.012 0.000 0.965 234 K CB 0.044 32.549 32.500 0.009 0.000 0.746 234 K HN 1.488 nan 8.250 nan 0.000 0.457 235 G N 1.100 109.911 108.800 0.019 0.000 2.698 235 G HA2 -0.233 3.729 3.960 0.003 0.000 0.225 235 G HA3 -0.233 3.729 3.960 0.003 0.000 0.225 235 G C -0.282 174.631 174.900 0.023 0.000 1.345 235 G CA -0.399 44.715 45.100 0.024 0.000 0.871 235 G HN 0.238 nan 8.290 nan 0.000 0.540 236 V N -3.016 116.914 119.914 0.027 0.000 3.096 236 V HA 0.781 4.903 4.120 0.003 0.000 0.319 236 V C 0.944 177.053 176.094 0.024 0.000 1.082 236 V CA 0.469 62.784 62.300 0.025 0.000 1.022 236 V CB 1.877 33.718 31.823 0.029 0.000 1.103 236 V HN 0.732 nan 8.190 nan 0.000 0.455 237 D N 1.167 121.579 120.400 0.019 0.000 2.249 237 D HA 0.357 4.999 4.640 0.003 0.000 0.205 237 D C 0.635 176.948 176.300 0.023 0.000 0.962 237 D CA 1.711 55.721 54.000 0.017 0.000 0.860 237 D CB 1.045 41.851 40.800 0.009 0.000 0.955 237 D HN 0.946 nan 8.370 nan 0.000 0.505 238 A N -0.068 122.767 122.820 0.026 0.000 2.608 238 A HA 0.666 4.987 4.320 0.003 0.000 0.292 238 A C -1.733 175.871 177.584 0.034 0.000 1.066 238 A CA -0.376 51.679 52.037 0.031 0.000 0.676 238 A CB 1.752 20.765 19.000 0.021 0.000 1.277 238 A HN 0.021 nan 8.150 nan 0.000 0.413 239 A N 1.215 124.061 122.820 0.042 0.000 2.375 239 A HA 0.707 5.029 4.320 0.003 0.000 0.295 239 A C -0.960 176.653 177.584 0.048 0.000 1.066 239 A CA -0.242 51.823 52.037 0.046 0.000 0.722 239 A CB 0.487 19.519 19.000 0.054 0.000 1.206 239 A HN 0.774 nan 8.150 nan 0.000 0.435 240 I N 3.711 124.308 120.570 0.045 0.000 2.307 240 I HA 0.257 4.429 4.170 0.003 0.000 0.289 240 I C -0.385 175.767 176.117 0.057 0.000 1.021 240 I CA -0.212 61.116 61.300 0.047 0.000 1.224 240 I CB 1.103 39.125 38.000 0.037 0.000 1.376 240 I HN 0.518 nan 8.210 nan 0.000 0.470 241 I N 6.279 126.893 120.570 0.074 0.000 2.337 241 I HA 0.207 4.379 4.170 0.003 0.000 0.291 241 I C 0.965 177.113 176.117 0.051 0.000 1.046 241 I CA 0.222 61.572 61.300 0.084 0.000 1.324 241 I CB 1.263 39.358 38.000 0.158 0.000 1.409 241 I HN 0.703 nan 8.210 nan 0.000 0.494 242 A N 5.169 128.002 122.820 0.023 0.000 2.538 242 A HA 0.699 5.021 4.320 0.003 0.000 0.269 242 A C 0.588 178.146 177.584 -0.043 0.000 1.231 242 A CA 0.109 52.146 52.037 -0.000 0.000 0.948 242 A CB 0.319 19.331 19.000 0.020 0.000 1.110 242 A HN 0.836 nan 8.150 nan 0.000 0.529 243 G N -2.680 106.075 108.800 -0.076 0.000 2.328 243 G HA2 0.634 4.596 3.960 0.003 0.000 0.295 243 G HA3 0.634 4.596 3.960 0.003 0.000 0.295 243 G C -0.098 174.733 174.900 -0.115 0.000 1.413 243 G CA 0.307 45.337 45.100 -0.116 0.000 0.817 243 G HN 1.974 nan 8.290 nan 0.000 0.546 244 G N -0.571 108.158 108.800 -0.118 0.000 2.422 244 G HA2 0.239 4.201 3.960 0.003 0.000 0.607 244 G HA3 0.239 4.201 3.960 0.003 0.000 0.607 244 G C -0.291 174.554 174.900 -0.092 0.000 1.270 244 G CA 0.363 45.420 45.100 -0.072 0.000 0.992 244 G HN 1.055 nan 8.290 nan 0.000 0.499 245 N N -0.862 117.846 118.700 0.013 0.000 2.818 245 N HA 0.583 5.324 4.740 0.003 0.000 0.312 245 N C 1.920 177.630 175.510 0.334 0.000 1.368 245 N CA 0.280 53.390 53.050 0.099 0.000 0.817 245 N CB 1.181 39.695 38.487 0.044 0.000 1.116 245 N HN 1.121 nan 8.380 nan 0.000 0.519 246 A N -0.131 122.840 122.820 0.251 0.000 2.169 246 A HA 0.022 4.344 4.320 0.003 0.000 0.212 246 A C 1.121 178.726 177.584 0.036 0.000 1.153 246 A CA 0.843 52.956 52.037 0.128 0.000 0.756 246 A CB -0.146 18.851 19.000 -0.006 0.000 0.813 246 A HN 0.562 nan 8.150 nan 0.000 0.471 247 D N -0.353 120.078 120.400 0.052 0.000 2.277 247 D HA -0.068 4.574 4.640 0.003 0.000 0.208 247 D C 1.586 177.901 176.300 0.024 0.000 0.962 247 D CA 0.546 54.552 54.000 0.010 0.000 0.865 247 D CB -0.043 40.753 40.800 -0.006 0.000 0.939 247 D HN 0.432 nan 8.370 nan 0.000 0.510 248 I N 1.042 121.658 120.570 0.077 0.000 2.361 248 I HA -0.206 3.966 4.170 0.003 0.000 0.251 248 I C 1.999 178.162 176.117 0.076 0.000 1.133 248 I CA 0.878 62.231 61.300 0.088 0.000 1.413 248 I CB -0.159 37.920 38.000 0.132 0.000 1.073 248 I HN -0.127 nan 8.210 nan 0.000 0.424 249 M N 0.128 119.760 119.600 0.054 0.000 2.202 249 M HA -0.190 4.291 4.480 0.003 0.000 0.262 249 M C 2.273 178.549 176.300 -0.040 0.000 1.063 249 M CA 1.922 57.206 55.300 -0.027 0.000 1.097 249 M CB -1.243 31.256 32.600 -0.168 0.000 1.382 249 M HN 0.428 nan 8.290 nan 0.000 0.413 250 A N -0.869 121.930 122.820 -0.035 0.000 1.872 250 A HA -0.110 4.211 4.320 0.003 0.000 0.214 250 A C 2.157 179.744 177.584 0.005 0.000 1.187 250 A CA 2.050 54.070 52.037 -0.029 0.000 0.614 250 A CB -1.067 17.915 19.000 -0.030 0.000 0.826 250 A HN 0.464 nan 8.150 nan 0.000 0.442 251 T N 0.790 115.354 114.554 0.016 0.000 2.635 251 T HA -0.159 4.193 4.350 0.003 0.000 0.267 251 T C 2.209 176.933 174.700 0.040 0.000 1.040 251 T CA 1.986 64.104 62.100 0.030 0.000 1.156 251 T CB -0.651 68.238 68.868 0.035 0.000 0.863 251 T HN 0.623 nan 8.240 nan 0.000 0.430 252 A N 1.172 124.018 122.820 0.043 0.000 1.849 252 A HA -0.134 4.187 4.320 0.003 0.000 0.217 252 A C 2.619 180.240 177.584 0.061 0.000 1.202 252 A CA 2.041 54.109 52.037 0.053 0.000 0.629 252 A CB -1.310 17.723 19.000 0.055 0.000 0.834 252 A HN 0.342 nan 8.150 nan 0.000 0.447 253 V N 0.327 120.276 119.914 0.058 0.000 2.380 253 V HA -0.312 3.809 4.120 0.003 0.000 0.251 253 V C 2.365 178.522 176.094 0.104 0.000 1.063 253 V CA 2.476 64.839 62.300 0.105 0.000 1.055 253 V CB -0.768 31.106 31.823 0.086 0.000 0.657 253 V HN 0.575 nan 8.190 nan 0.000 0.455 254 K N 0.055 120.497 120.400 0.071 0.000 2.365 254 K HA 0.047 4.369 4.320 0.003 0.000 0.199 254 K C 1.763 178.396 176.600 0.055 0.000 1.045 254 K CA 1.398 57.722 56.287 0.061 0.000 0.962 254 K CB -0.083 32.444 32.500 0.045 0.000 0.759 254 K HN 0.696 nan 8.250 nan 0.000 0.469 255 I N -3.033 117.570 120.570 0.055 0.000 4.057 255 I HA 0.120 4.291 4.170 0.003 0.000 0.334 255 I C 0.110 176.256 176.117 0.049 0.000 1.308 255 I CA -0.343 60.986 61.300 0.048 0.000 1.125 255 I CB 0.542 38.569 38.000 0.045 0.000 1.034 255 I HN -0.313 nan 8.210 nan 0.000 0.401 256 V N 3.356 123.306 119.914 0.060 0.000 2.432 256 V HA 0.231 4.353 4.120 0.003 0.000 0.275 256 V C 0.432 176.558 176.094 0.053 0.000 1.043 256 V CA -0.665 61.670 62.300 0.059 0.000 0.925 256 V CB 1.112 32.980 31.823 0.075 0.000 0.985 256 V HN 0.270 nan 8.190 nan 0.000 0.466 257 K N 5.113 125.536 120.400 0.038 0.000 2.336 257 K HA 0.189 4.510 4.320 0.003 0.000 0.262 257 K C -2.490 174.126 176.600 0.026 0.000 0.992 257 K CA -1.194 55.109 56.287 0.027 0.000 0.927 257 K CB -0.157 32.352 32.500 0.016 0.000 0.956 257 K HN 0.396 nan 8.250 nan 0.000 0.495 258 P HA -0.021 nan 4.420 nan 0.000 0.267 258 P C 0.418 177.721 177.300 0.005 0.000 1.205 258 P CA 0.787 63.892 63.100 0.009 0.000 0.765 258 P CB 0.669 32.370 31.700 0.001 0.000 0.828 259 G N 1.878 110.691 108.800 0.023 0.000 2.175 259 G HA2 -0.156 3.806 3.960 0.003 0.000 0.244 259 G HA3 -0.156 3.806 3.960 0.003 0.000 0.244 259 G C 0.640 175.551 174.900 0.018 0.000 0.982 259 G CA -0.196 44.906 45.100 0.003 0.000 0.641 259 G HN 0.862 nan 8.290 nan 0.000 0.527 260 G N -0.997 107.823 108.800 0.033 0.000 2.588 260 G HA2 0.587 4.549 3.960 0.003 0.000 0.278 260 G HA3 0.587 4.549 3.960 0.003 0.000 0.278 260 G C -0.274 174.662 174.900 0.060 0.000 1.307 260 G CA 0.710 45.834 45.100 0.040 0.000 1.016 260 G HN 0.753 nan 8.290 nan 0.000 0.503 261 T N -0.012 114.577 114.554 0.058 0.000 2.921 261 T HA 0.397 4.748 4.350 0.003 0.000 0.297 261 T C -0.858 173.882 174.700 0.067 0.000 1.013 261 T CA -0.149 61.992 62.100 0.068 0.000 0.990 261 T CB 1.509 70.407 68.868 0.049 0.000 1.023 261 T HN 0.251 nan 8.240 nan 0.000 0.447 262 I N 3.136 123.756 120.570 0.083 0.000 2.307 262 I HA 0.575 4.747 4.170 0.003 0.000 0.289 262 I C 0.350 176.503 176.117 0.060 0.000 1.021 262 I CA -0.323 61.021 61.300 0.073 0.000 1.224 262 I CB 0.944 38.991 38.000 0.079 0.000 1.376 262 I HN 0.751 nan 8.210 nan 0.000 0.470 263 A N 5.311 128.161 122.820 0.049 0.000 2.287 263 A HA 0.708 5.029 4.320 0.003 0.000 0.317 263 A C -0.394 177.226 177.584 0.060 0.000 1.220 263 A CA -0.562 51.497 52.037 0.036 0.000 0.835 263 A CB 0.466 19.468 19.000 0.004 0.000 1.180 263 A HN 0.649 nan 8.150 nan 0.000 0.500 264 N N 1.549 120.299 118.700 0.083 0.000 2.407 264 N HA 0.439 5.181 4.740 0.003 0.000 0.277 264 N C -0.007 175.589 175.510 0.143 0.000 0.995 264 N CA -0.318 52.815 53.050 0.140 0.000 0.903 264 N CB 1.824 40.438 38.487 0.213 0.000 1.218 264 N HN 0.533 nan 8.380 nan 0.000 0.487 265 V N 0.240 120.226 119.914 0.120 0.000 3.380 265 V HA 0.426 4.548 4.120 0.003 0.000 0.307 265 V C 0.415 176.551 176.094 0.070 0.000 1.434 265 V CA -0.582 61.785 62.300 0.111 0.000 1.075 265 V CB -0.897 30.985 31.823 0.099 0.000 0.954 265 V HN 0.590 nan 8.190 nan 0.000 0.444 266 N N 1.101 119.823 118.700 0.036 0.000 2.530 266 N HA 0.170 4.912 4.740 0.003 0.000 0.273 266 N C -0.867 174.564 175.510 -0.132 0.000 1.173 266 N CA -0.373 52.584 53.050 -0.155 0.000 0.967 266 N CB 0.648 38.867 38.487 -0.448 0.000 1.109 266 N HN 0.444 nan 8.380 nan 0.000 0.453 267 Y N 4.644 124.794 120.300 -0.249 0.000 2.595 267 Y HA 0.340 4.892 4.550 0.002 0.000 0.347 267 Y C -1.053 174.762 175.900 -0.140 0.000 1.025 267 Y CA -1.045 56.993 58.100 -0.103 0.000 1.295 267 Y CB -0.581 37.837 38.460 -0.070 0.000 1.147 267 Y HN 0.364 nan 8.280 nan 0.000 0.515 268 F N 3.348 123.139 119.950 -0.265 0.000 2.456 268 F HA 0.363 4.892 4.527 0.003 0.000 0.358 268 F C 1.303 176.824 175.800 -0.466 0.000 1.095 268 F CA 0.527 58.368 58.000 -0.264 0.000 1.216 268 F CB 1.180 40.082 39.000 -0.164 0.000 1.125 268 F HN 0.628 nan 8.300 nan 0.000 0.549 269 G N 1.407 110.098 108.800 -0.182 0.000 2.780 269 G HA2 0.052 4.014 3.960 0.003 0.000 0.198 269 G HA3 0.052 4.014 3.960 0.003 0.000 0.198 269 G C 0.433 175.283 174.900 -0.083 0.000 1.067 269 G CA -0.140 44.842 45.100 -0.197 0.000 0.765 269 G HN 0.400 nan 8.290 nan 0.000 0.581 270 E N 0.695 120.868 120.200 -0.046 0.000 2.397 270 E HA 0.422 4.774 4.350 0.003 0.000 0.254 270 E C 1.208 177.795 176.600 -0.021 0.000 1.231 270 E CA 0.378 56.760 56.400 -0.030 0.000 0.954 270 E CB 0.173 29.859 29.700 -0.024 0.000 1.024 270 E HN 0.407 nan 8.360 nan 0.000 0.481 271 G N 0.986 109.770 108.800 -0.026 0.000 2.649 271 G HA2 -0.294 3.668 3.960 0.003 0.000 0.281 271 G HA3 -0.294 3.668 3.960 0.003 0.000 0.281 271 G C 0.231 175.107 174.900 -0.040 0.000 1.325 271 G CA 0.436 45.516 45.100 -0.033 0.000 0.916 271 G HN 0.504 nan 8.290 nan 0.000 0.562 272 E N -1.407 118.763 120.200 -0.050 0.000 2.846 272 E HA 0.446 4.798 4.350 0.003 0.000 0.211 272 E C -0.474 176.082 176.600 -0.074 0.000 0.975 272 E CA 0.271 56.639 56.400 -0.054 0.000 1.211 272 E CB 0.868 30.544 29.700 -0.040 0.000 1.052 272 E HN 0.675 nan 8.360 nan 0.000 0.487 273 V N 1.571 121.429 119.914 -0.093 0.000 2.789 273 V HA 0.317 4.439 4.120 0.003 0.000 0.300 273 V C -0.482 175.515 176.094 -0.161 0.000 1.184 273 V CA -0.673 61.554 62.300 -0.120 0.000 0.930 273 V CB 2.221 33.984 31.823 -0.099 0.000 1.041 273 V HN 0.078 nan 8.190 nan 0.000 0.430 274 L N 5.887 126.974 121.223 -0.226 0.000 2.265 274 L HA 0.475 4.817 4.340 0.003 0.000 0.288 274 L C -2.254 174.468 176.870 -0.248 0.000 1.058 274 L CA -1.519 53.139 54.840 -0.304 0.000 0.809 274 L CB 1.366 43.135 42.059 -0.483 0.000 1.179 274 L HN 0.407 nan 8.230 nan 0.000 0.429 275 P HA 0.101 nan 4.420 nan 0.000 0.268 275 P C -0.921 176.251 177.300 -0.214 0.000 1.205 275 P CA -0.130 62.867 63.100 -0.172 0.000 0.771 275 P CB 0.911 32.540 31.700 -0.119 0.000 0.858 276 V N 5.394 125.164 119.914 -0.240 0.000 2.439 276 V HA 0.223 4.344 4.120 0.003 0.000 0.277 276 V C -2.139 173.815 176.094 -0.235 0.000 1.008 276 V CA -1.510 60.587 62.300 -0.339 0.000 0.846 276 V CB 1.546 33.010 31.823 -0.599 0.000 1.031 276 V HN 0.597 nan 8.190 nan 0.000 0.441 277 P HA 0.064 nan 4.420 nan 0.000 0.259 277 P C 0.886 178.220 177.300 0.057 0.000 1.211 277 P CA -0.191 62.894 63.100 -0.025 0.000 0.810 277 P CB 0.448 32.151 31.700 0.005 0.000 0.815 278 R N 2.264 122.801 120.500 0.062 0.000 2.127 278 R HA -0.153 4.189 4.340 0.003 0.000 0.238 278 R C 1.782 178.182 176.300 0.167 0.000 1.134 278 R CA 0.614 56.812 56.100 0.163 0.000 0.975 278 R CB -0.962 29.401 30.300 0.105 0.000 0.865 278 R HN 0.254 nan 8.270 nan 0.000 0.447 279 L N 2.392 123.676 121.223 0.102 0.000 1.932 279 L HA -0.180 4.162 4.340 0.003 0.000 0.217 279 L C 2.098 179.026 176.870 0.098 0.000 1.077 279 L CA 2.053 56.940 54.840 0.079 0.000 0.765 279 L CB -0.520 41.570 42.059 0.051 0.000 0.888 279 L HN 0.301 nan 8.230 nan 0.000 0.433 280 E N -1.651 118.612 120.200 0.104 0.000 2.515 280 E HA -0.256 4.096 4.350 0.003 0.000 0.201 280 E C 1.254 177.967 176.600 0.190 0.000 1.071 280 E CA 0.472 56.940 56.400 0.112 0.000 0.880 280 E CB -0.791 28.964 29.700 0.092 0.000 0.828 280 E HN 0.677 nan 8.360 nan 0.000 0.540 281 W N 1.475 122.771 121.300 -0.007 0.000 3.223 281 W HA 0.394 5.055 4.660 0.003 0.000 0.389 281 W C 1.006 177.516 176.519 -0.014 0.000 1.118 281 W CA 0.096 57.435 57.345 -0.011 0.000 1.902 281 W CB 0.112 29.560 29.460 -0.020 0.000 1.094 281 W HN 0.229 nan 8.180 nan 0.000 0.666 282 G N 0.772 109.586 108.800 0.024 0.000 2.203 282 G HA2 -0.367 3.595 3.960 0.003 0.000 0.263 282 G HA3 -0.367 3.595 3.960 0.003 0.000 0.263 282 G C 0.805 175.673 174.900 -0.053 0.000 1.012 282 G CA 0.051 45.112 45.100 -0.066 0.000 0.749 282 G HN 0.620 nan 8.290 nan 0.000 0.512 283 C N -2.239 117.094 119.300 0.055 0.000 4.358 283 C HA 0.074 4.536 4.460 0.003 0.000 0.287 283 C C 2.214 177.241 174.990 0.061 0.000 1.414 283 C CA 1.426 60.491 59.018 0.079 0.000 1.949 283 C CB -1.681 26.075 27.740 0.028 0.000 1.274 283 C HN 2.760 nan 8.230 nan 0.000 0.793 284 G N -1.299 107.494 108.800 -0.011 0.000 2.207 284 G HA2 -0.185 3.777 3.960 0.003 0.000 0.216 284 G HA3 -0.185 3.777 3.960 0.003 0.000 0.216 284 G C 0.014 174.602 174.900 -0.521 0.000 1.053 284 G CA 0.371 45.289 45.100 -0.303 0.000 0.764 284 G HN 0.762 nan 8.290 nan 0.000 0.495 285 M N -1.208 118.064 119.600 -0.547 0.000 2.439 285 M HA 0.320 4.801 4.480 0.003 0.000 0.435 285 M C 1.620 177.694 176.300 -0.377 0.000 1.072 285 M CA 0.558 55.588 55.300 -0.449 0.000 0.953 285 M CB 0.802 33.259 32.600 -0.239 0.000 1.896 285 M HN 0.518 nan 8.290 nan 0.000 0.632 286 A N -0.805 121.766 122.820 -0.416 0.000 2.251 286 A HA 0.107 4.428 4.320 0.003 0.000 0.209 286 A C 0.512 178.037 177.584 -0.097 0.000 1.187 286 A CA 0.825 52.746 52.037 -0.193 0.000 0.823 286 A CB -0.758 18.146 19.000 -0.159 0.000 0.846 286 A HN 0.730 nan 8.150 nan 0.000 0.486 287 H N -1.618 117.247 119.070 -0.341 0.000 3.415 287 H HA -0.138 4.419 4.556 0.001 0.000 0.213 287 H C 0.059 175.292 175.328 -0.159 0.000 1.091 287 H CA 1.281 57.187 56.048 -0.237 0.000 1.182 287 H CB -1.628 28.054 29.762 -0.134 0.000 1.160 287 H HN 0.569 nan 8.280 nan 0.000 0.319 288 K N 2.069 122.402 120.400 -0.111 0.000 1.981 288 K HA 0.031 4.353 4.320 0.003 0.000 0.220 288 K C -0.009 176.730 176.600 0.232 0.000 1.176 288 K CA 0.416 56.753 56.287 0.084 0.000 1.181 288 K CB 0.038 32.639 32.500 0.168 0.000 1.218 288 K HN 0.198 nan 8.250 nan 0.000 0.260 289 T N 3.188 117.837 114.554 0.158 0.000 2.871 289 T HA 0.028 4.380 4.350 0.003 0.000 0.296 289 T C 0.619 175.424 174.700 0.175 0.000 0.998 289 T CA 0.259 62.461 62.100 0.170 0.000 1.162 289 T CB 0.215 69.148 68.868 0.109 0.000 0.947 289 T HN 0.300 nan 8.240 nan 0.000 0.536 290 I N 4.226 124.905 120.570 0.182 0.000 2.339 290 I HA 0.379 4.551 4.170 0.003 0.000 0.290 290 I C 0.399 176.555 176.117 0.065 0.000 0.994 290 I CA -0.636 60.727 61.300 0.104 0.000 1.191 290 I CB 1.154 39.181 38.000 0.046 0.000 1.343 290 I HN 0.384 nan 8.210 nan 0.000 0.458 291 K N 4.295 124.728 120.400 0.054 0.000 2.318 291 K HA 0.812 5.134 4.320 0.003 0.000 0.249 291 K C -0.395 176.237 176.600 0.053 0.000 0.942 291 K CA -0.857 55.458 56.287 0.047 0.000 0.808 291 K CB 2.638 35.161 32.500 0.039 0.000 1.189 291 K HN 0.805 nan 8.250 nan 0.000 0.428 292 G N 0.589 109.430 108.800 0.068 0.000 2.413 292 G HA2 0.556 4.518 3.960 0.003 0.000 0.285 292 G HA3 0.556 4.518 3.960 0.003 0.000 0.285 292 G C -1.111 173.874 174.900 0.143 0.000 1.337 292 G CA -0.574 44.589 45.100 0.104 0.000 1.324 292 G HN 0.686 nan 8.290 nan 0.000 0.611 293 G N 0.698 109.618 108.800 0.200 0.000 2.696 293 G HA2 0.659 4.621 3.960 0.003 0.000 0.295 293 G HA3 0.659 4.621 3.960 0.003 0.000 0.295 293 G C -0.905 174.154 174.900 0.265 0.000 1.398 293 G CA -0.860 44.405 45.100 0.275 0.000 0.920 293 G HN 0.981 nan 8.290 nan 0.000 0.492 294 L N 1.591 122.906 121.223 0.154 0.000 2.483 294 L HA 0.412 4.754 4.340 0.003 0.000 0.275 294 L C 1.348 178.151 176.870 -0.111 0.000 1.220 294 L CA -0.754 54.067 54.840 -0.031 0.000 0.833 294 L CB 0.331 42.279 42.059 -0.185 0.000 1.102 294 L HN 0.818 nan 8.230 nan 0.000 0.490 295 C N 4.917 124.113 119.300 -0.174 0.000 2.644 295 C HA 0.471 4.933 4.460 0.003 0.000 0.417 295 C C -1.903 172.912 174.990 -0.293 0.000 1.304 295 C CA -1.499 57.359 59.018 -0.267 0.000 2.035 295 C CB -0.180 27.474 27.740 -0.144 0.000 2.673 295 C HN 0.783 nan 8.230 nan 0.000 0.602 296 P HA 0.452 nan 4.420 nan 0.000 0.272 296 P C 0.231 177.639 177.300 0.179 0.000 1.230 296 P CA 0.685 63.784 63.100 -0.002 0.000 0.788 296 P CB 0.957 32.700 31.700 0.072 0.000 0.949 297 G N -1.063 108.043 108.800 0.511 0.000 3.135 297 G HA2 0.703 4.665 3.960 0.003 0.000 0.278 297 G HA3 0.703 4.665 3.960 0.003 0.000 0.278 297 G C -0.328 174.678 174.900 0.176 0.000 1.302 297 G CA -0.497 44.738 45.100 0.225 0.000 0.880 297 G HN 0.805 nan 8.290 nan 0.000 0.574 298 G N -1.356 107.558 108.800 0.190 0.000 2.707 298 G HA2 -0.045 3.917 3.960 0.003 0.000 0.686 298 G HA3 -0.045 3.917 3.960 0.003 0.000 0.686 298 G C 0.753 175.719 174.900 0.110 0.000 1.315 298 G CA 0.622 45.879 45.100 0.261 0.000 0.832 298 G HN 0.943 nan 8.290 nan 0.000 0.573 299 R N -0.028 120.507 120.500 0.059 0.000 2.094 299 R HA -0.119 4.223 4.340 0.003 0.000 0.239 299 R C 2.752 179.068 176.300 0.027 0.000 1.137 299 R CA 2.473 58.601 56.100 0.046 0.000 0.943 299 R CB -0.381 29.943 30.300 0.040 0.000 0.850 299 R HN 0.783 nan 8.270 nan 0.000 0.433 300 L N 1.220 122.421 121.223 -0.037 0.000 1.989 300 L HA -0.180 4.162 4.340 0.003 0.000 0.211 300 L C 2.525 179.410 176.870 0.024 0.000 1.071 300 L CA 2.097 56.923 54.840 -0.023 0.000 0.749 300 L CB -0.756 41.257 42.059 -0.076 0.000 0.890 300 L HN 0.150 nan 8.230 nan 0.000 0.431 301 R N -0.845 119.676 120.500 0.034 0.000 2.117 301 R HA -0.184 4.158 4.340 0.003 0.000 0.243 301 R C 1.998 178.339 176.300 0.069 0.000 1.143 301 R CA 2.022 58.163 56.100 0.068 0.000 0.968 301 R CB -0.398 29.954 30.300 0.086 0.000 0.863 301 R HN 0.362 nan 8.270 nan 0.000 0.444 302 M N 0.272 119.911 119.600 0.064 0.000 2.254 302 M HA -0.022 4.459 4.480 0.003 0.000 0.265 302 M C 1.713 178.059 176.300 0.076 0.000 1.066 302 M CA 1.463 56.802 55.300 0.065 0.000 1.123 302 M CB -0.680 31.962 32.600 0.069 0.000 1.388 302 M HN 0.243 nan 8.290 nan 0.000 0.425 303 E N -0.339 119.907 120.200 0.076 0.000 2.107 303 E HA -0.150 4.202 4.350 0.003 0.000 0.191 303 E C 2.189 178.840 176.600 0.085 0.000 0.982 303 E CA 0.721 57.168 56.400 0.079 0.000 0.809 303 E CB -0.032 29.707 29.700 0.065 0.000 0.756 303 E HN 0.256 nan 8.360 nan 0.000 0.459 304 R N 1.052 121.604 120.500 0.087 0.000 2.070 304 R HA -0.069 4.273 4.340 0.003 0.000 0.232 304 R C 2.328 178.715 176.300 0.143 0.000 1.138 304 R CA 1.173 57.339 56.100 0.109 0.000 0.936 304 R CB -0.673 29.691 30.300 0.106 0.000 0.839 304 R HN 0.154 nan 8.270 nan 0.000 0.429 305 L N -0.024 121.278 121.223 0.133 0.000 2.191 305 L HA -0.133 4.209 4.340 0.003 0.000 0.212 305 L C 2.186 179.132 176.870 0.126 0.000 1.103 305 L CA 1.073 55.995 54.840 0.137 0.000 0.769 305 L CB -0.477 41.606 42.059 0.040 0.000 0.908 305 L HN 0.215 nan 8.230 nan 0.000 0.438 306 I N -0.190 120.447 120.570 0.112 0.000 2.315 306 I HA -0.263 3.909 4.170 0.003 0.000 0.248 306 I C 2.098 178.308 176.117 0.156 0.000 1.117 306 I CA 1.137 62.507 61.300 0.116 0.000 1.404 306 I CB -0.290 37.770 38.000 0.099 0.000 1.071 306 I HN 0.254 nan 8.210 nan 0.000 0.419 307 D N 0.758 121.263 120.400 0.174 0.000 2.178 307 D HA -0.104 4.538 4.640 0.003 0.000 0.202 307 D C 2.380 178.905 176.300 0.374 0.000 0.974 307 D CA 1.045 55.209 54.000 0.274 0.000 0.841 307 D CB -0.013 40.994 40.800 0.344 0.000 0.953 307 D HN 0.317 nan 8.370 nan 0.000 0.478 308 L N 0.462 121.858 121.223 0.289 0.000 2.046 308 L HA -0.158 4.184 4.340 0.003 0.000 0.208 308 L C 2.526 179.546 176.870 0.248 0.000 1.077 308 L CA 0.732 55.744 54.840 0.285 0.000 0.747 308 L CB -0.306 41.931 42.059 0.298 0.000 0.896 308 L HN -0.046 nan 8.230 nan 0.000 0.432 309 V N -0.831 119.203 119.914 0.201 0.000 2.379 309 V HA -0.281 3.841 4.120 0.003 0.000 0.245 309 V C 2.192 178.345 176.094 0.098 0.000 1.044 309 V CA 1.581 63.967 62.300 0.144 0.000 1.036 309 V CB -0.574 31.317 31.823 0.113 0.000 0.664 309 V HN 0.298 nan 8.190 nan 0.000 0.453 310 F N 0.285 120.185 119.950 -0.084 0.000 2.161 310 F HA -0.194 4.335 4.527 0.003 0.000 0.300 310 F C 1.571 177.129 175.800 -0.402 0.000 1.089 310 F CA 1.492 59.319 58.000 -0.289 0.000 1.282 310 F CB -0.116 38.595 39.000 -0.482 0.000 1.010 310 F HN 0.234 nan 8.300 nan 0.000 0.485 311 Y N 0.885 121.349 120.300 0.274 0.000 2.801 311 Y HA 0.262 4.813 4.550 0.003 0.000 0.340 311 Y C 0.564 176.516 175.900 0.086 0.000 1.088 311 Y CA -0.983 57.222 58.100 0.175 0.000 1.444 311 Y CB -0.868 37.714 38.460 0.202 0.000 1.251 311 Y HN -0.111 nan 8.280 nan 0.000 0.522 312 K N -0.876 119.585 120.400 0.101 0.000 3.010 312 K HA -0.303 4.019 4.320 0.003 0.000 0.255 312 K C 1.219 177.893 176.600 0.123 0.000 0.929 312 K CA 0.409 56.748 56.287 0.087 0.000 0.687 312 K CB -0.943 31.587 32.500 0.050 0.000 1.304 312 K HN 0.276 nan 8.250 nan 0.000 0.479 313 R N -0.156 120.442 120.500 0.164 0.000 2.062 313 R HA 0.064 4.406 4.340 0.003 0.000 0.229 313 R C 0.788 177.171 176.300 0.137 0.000 1.128 313 R CA 1.413 57.599 56.100 0.144 0.000 0.960 313 R CB 0.398 30.800 30.300 0.169 0.000 0.855 313 R HN 0.344 nan 8.270 nan 0.000 0.432 314 V N -2.651 117.371 119.914 0.180 0.000 3.114 314 V HA 0.538 4.660 4.120 0.003 0.000 0.308 314 V C -1.628 174.605 176.094 0.232 0.000 1.168 314 V CA -1.287 61.146 62.300 0.223 0.000 1.015 314 V CB 2.420 34.418 31.823 0.293 0.000 1.050 314 V HN 0.016 nan 8.190 nan 0.000 0.433 315 D N 2.263 122.857 120.400 0.324 0.000 2.440 315 D HA 0.622 5.264 4.640 0.003 0.000 0.252 315 D C -2.145 174.389 176.300 0.392 0.000 1.180 315 D CA -1.772 52.408 54.000 0.299 0.000 0.894 315 D CB 2.563 43.530 40.800 0.279 0.000 1.111 315 D HN 0.356 nan 8.370 nan 0.000 0.544 316 P HA -0.052 nan 4.420 nan 0.000 0.226 316 P C 1.207 178.620 177.300 0.189 0.000 1.153 316 P CA 0.411 63.626 63.100 0.192 0.000 0.777 316 P CB 0.357 32.094 31.700 0.062 0.000 0.794 317 S N 0.508 116.293 115.700 0.141 0.000 2.390 317 S HA -0.258 4.214 4.470 0.003 0.000 0.234 317 S C 1.682 176.305 174.600 0.039 0.000 1.063 317 S CA 1.807 60.045 58.200 0.063 0.000 1.108 317 S CB -0.849 62.368 63.200 0.029 0.000 0.975 317 S HN 0.179 nan 8.310 nan 0.000 0.442 318 K N 1.247 121.672 120.400 0.040 0.000 2.442 318 K HA 0.043 4.365 4.320 0.003 0.000 0.200 318 K C 1.604 178.235 176.600 0.052 0.000 1.045 318 K CA 0.605 56.853 56.287 -0.065 0.000 0.937 318 K CB -0.525 31.784 32.500 -0.318 0.000 0.757 318 K HN 0.403 nan 8.250 nan 0.000 0.474 319 L N -0.372 120.933 121.223 0.138 0.000 2.131 319 L HA -0.017 4.325 4.340 0.003 0.000 0.206 319 L C 0.346 177.236 176.870 0.035 0.000 1.087 319 L CA 0.149 55.055 54.840 0.110 0.000 0.767 319 L CB -0.089 42.031 42.059 0.100 0.000 0.917 319 L HN -0.173 nan 8.230 nan 0.000 0.441 320 V N 1.025 120.943 119.914 0.006 0.000 2.446 320 V HA -0.017 4.105 4.120 0.003 0.000 0.276 320 V C 1.219 177.273 176.094 -0.067 0.000 1.030 320 V CA 0.785 63.066 62.300 -0.031 0.000 1.033 320 V CB 0.652 32.449 31.823 -0.045 0.000 0.993 320 V HN 0.447 nan 8.190 nan 0.000 0.477 321 T N 0.421 114.936 114.554 -0.065 0.000 3.044 321 T HA 0.315 4.667 4.350 0.003 0.000 0.260 321 T C 0.143 174.502 174.700 -0.569 0.000 1.019 321 T CA -0.059 61.912 62.100 -0.216 0.000 0.921 321 T CB -0.078 68.711 68.868 -0.131 0.000 1.053 321 T HN 0.694 nan 8.240 nan 0.000 0.533 322 H N -0.587 118.376 119.070 -0.178 0.000 3.085 322 H HA 0.679 5.237 4.556 0.003 0.000 0.356 322 H C -1.613 173.473 175.328 -0.403 0.000 1.178 322 H CA -0.768 55.119 56.048 -0.268 0.000 1.214 322 H CB 2.058 31.593 29.762 -0.378 0.000 1.881 322 H HN 0.059 nan 8.280 nan 0.000 0.538 323 V N 3.623 123.406 119.914 -0.219 0.000 2.525 323 V HA 0.427 4.549 4.120 0.003 0.000 0.299 323 V C -1.027 175.101 176.094 0.058 0.000 1.034 323 V CA -0.656 61.535 62.300 -0.182 0.000 0.863 323 V CB 0.921 32.709 31.823 -0.058 0.000 0.999 323 V HN 0.488 nan 8.190 nan 0.000 0.423 324 F N 2.889 122.830 119.950 -0.015 0.000 2.631 324 F HA 0.773 5.302 4.527 0.003 0.000 0.350 324 F C 0.459 176.228 175.800 -0.051 0.000 1.080 324 F CA -1.757 56.223 58.000 -0.033 0.000 1.026 324 F CB 1.513 40.484 39.000 -0.048 0.000 1.347 324 F HN 0.254 nan 8.300 nan 0.000 0.501 325 R N -0.870 119.728 120.500 0.162 0.000 2.771 325 R HA 0.592 4.934 4.340 0.003 0.000 0.274 325 R C -0.693 175.607 176.300 -0.000 0.000 0.987 325 R CA -0.741 55.384 56.100 0.042 0.000 0.908 325 R CB 2.096 32.412 30.300 0.026 0.000 1.213 325 R HN 0.905 nan 8.270 nan 0.000 0.468 326 G N 1.209 109.981 108.800 -0.046 0.000 2.797 326 G HA2 -0.281 3.680 3.960 0.003 0.000 0.686 326 G HA3 -0.281 3.680 3.960 0.003 0.000 0.686 326 G C 0.231 175.122 174.900 -0.014 0.000 1.452 326 G CA -0.403 44.678 45.100 -0.032 0.000 0.986 326 G HN 0.573 nan 8.290 nan 0.000 0.595 327 F N 0.930 120.906 119.950 0.044 0.000 2.147 327 F HA -0.175 4.353 4.527 0.003 0.000 0.301 327 F C 2.615 178.550 175.800 0.224 0.000 1.084 327 F CA 2.197 60.308 58.000 0.184 0.000 1.268 327 F CB -0.259 38.880 39.000 0.231 0.000 1.009 327 F HN 0.570 nan 8.300 nan 0.000 0.486 328 D N 0.099 120.601 120.400 0.170 0.000 2.191 328 D HA -0.260 4.382 4.640 0.003 0.000 0.190 328 D C 1.666 178.047 176.300 0.136 0.000 1.007 328 D CA 1.849 55.874 54.000 0.042 0.000 0.865 328 D CB -0.932 39.834 40.800 -0.056 0.000 0.929 328 D HN 0.456 nan 8.370 nan 0.000 0.447 329 N N -0.119 118.616 118.700 0.058 0.000 2.381 329 N HA -0.012 4.730 4.740 0.003 0.000 0.182 329 N C 1.804 177.304 175.510 -0.018 0.000 1.025 329 N CA 0.012 53.053 53.050 -0.015 0.000 0.888 329 N CB 0.018 38.495 38.487 -0.016 0.000 0.965 329 N HN 0.175 nan 8.380 nan 0.000 0.438 330 I N 1.087 121.623 120.570 -0.057 0.000 2.502 330 I HA -0.275 3.897 4.170 0.003 0.000 0.258 330 I C 2.402 178.144 176.117 -0.625 0.000 1.172 330 I CA 1.205 62.270 61.300 -0.391 0.000 1.430 330 I CB -0.177 37.522 38.000 -0.501 0.000 1.086 330 I HN 0.318 nan 8.210 nan 0.000 0.440 331 E N 1.313 121.199 120.200 -0.523 0.000 2.140 331 E HA -0.186 4.166 4.350 0.003 0.000 0.191 331 E C 2.229 178.720 176.600 -0.183 0.000 0.973 331 E CA 0.413 56.371 56.400 -0.738 0.000 0.829 331 E CB 0.144 29.546 29.700 -0.497 0.000 0.781 331 E HN 0.310 nan 8.360 nan 0.000 0.466 332 K N 0.291 120.634 120.400 -0.094 0.000 2.097 332 K HA -0.074 4.247 4.320 0.003 0.000 0.205 332 K C 1.981 178.627 176.600 0.076 0.000 1.050 332 K CA 1.104 57.362 56.287 -0.048 0.000 0.938 332 K CB -0.109 32.271 32.500 -0.200 0.000 0.718 332 K HN 0.142 nan 8.250 nan 0.000 0.442 333 A N 0.600 123.529 122.820 0.181 0.000 1.969 333 A HA -0.121 4.201 4.320 0.003 0.000 0.218 333 A C 1.907 179.524 177.584 0.056 0.000 1.169 333 A CA 0.982 53.151 52.037 0.219 0.000 0.635 333 A CB -0.669 18.421 19.000 0.150 0.000 0.810 333 A HN 0.504 nan 8.150 nan 0.000 0.445 334 F N 0.310 120.191 119.950 -0.115 0.000 2.051 334 F HA -0.188 4.341 4.527 0.003 0.000 0.296 334 F C 2.233 178.031 175.800 -0.003 0.000 1.122 334 F CA 2.010 59.991 58.000 -0.032 0.000 1.201 334 F CB -0.291 38.698 39.000 -0.017 0.000 0.978 334 F HN 0.091 nan 8.300 nan 0.000 0.472 335 M N -0.087 119.453 119.600 -0.099 0.000 2.149 335 M HA -0.193 4.289 4.480 0.003 0.000 0.261 335 M C 2.298 178.461 176.300 -0.228 0.000 1.064 335 M CA 1.251 56.430 55.300 -0.201 0.000 1.102 335 M CB -1.621 30.972 32.600 -0.011 0.000 1.369 335 M HN 0.358 nan 8.290 nan 0.000 0.408 336 L N 0.388 121.529 121.223 -0.136 0.000 2.129 336 L HA -0.188 4.154 4.340 0.003 0.000 0.212 336 L C 2.202 178.959 176.870 -0.188 0.000 1.087 336 L CA 1.715 56.474 54.840 -0.135 0.000 0.757 336 L CB -0.507 41.498 42.059 -0.089 0.000 0.896 336 L HN 0.248 nan 8.230 nan 0.000 0.434 337 M N -1.235 118.221 119.600 -0.240 0.000 2.492 337 M HA -0.141 4.340 4.480 0.003 0.000 0.262 337 M C 2.118 178.256 176.300 -0.270 0.000 1.090 337 M CA 1.027 56.185 55.300 -0.237 0.000 1.110 337 M CB -0.647 31.812 32.600 -0.235 0.000 1.407 337 M HN 0.332 nan 8.290 nan 0.000 0.470 338 K N 1.083 121.264 120.400 -0.365 0.000 2.116 338 K HA -0.093 4.229 4.320 0.003 0.000 0.203 338 K C -0.204 176.264 176.600 -0.220 0.000 1.052 338 K CA 1.067 57.134 56.287 -0.366 0.000 0.952 338 K CB 0.273 32.441 32.500 -0.553 0.000 0.729 338 K HN 0.295 nan 8.250 nan 0.000 0.446 339 D N 1.351 121.643 120.400 -0.181 0.000 2.434 339 D HA 0.086 4.728 4.640 0.003 0.000 0.275 339 D C -1.157 175.088 176.300 -0.091 0.000 1.172 339 D CA -0.420 53.512 54.000 -0.113 0.000 0.916 339 D CB 0.760 41.502 40.800 -0.097 0.000 1.041 339 D HN -0.051 nan 8.370 nan 0.000 0.501 340 K N 2.196 122.551 120.400 -0.076 0.000 2.255 340 K HA 0.087 4.409 4.320 0.003 0.000 0.269 340 K C -2.204 174.377 176.600 -0.032 0.000 1.158 340 K CA -0.799 55.454 56.287 -0.056 0.000 1.155 340 K CB -0.167 32.312 32.500 -0.034 0.000 0.889 340 K HN 0.204 nan 8.250 nan 0.000 0.440 341 P HA -0.024 nan 4.420 nan 0.000 0.269 341 P C 0.262 177.574 177.300 0.021 0.000 1.209 341 P CA -0.268 62.829 63.100 -0.005 0.000 0.776 341 P CB 0.632 32.331 31.700 -0.003 0.000 0.876 342 K N 1.978 122.392 120.400 0.024 0.000 2.589 342 K HA -0.123 4.198 4.320 0.003 0.000 0.195 342 K C 0.705 177.328 176.600 0.039 0.000 1.040 342 K CA 1.187 57.490 56.287 0.027 0.000 0.950 342 K CB -0.463 32.049 32.500 0.020 0.000 0.781 342 K HN 0.625 nan 8.250 nan 0.000 0.486 343 D N -0.776 119.664 120.400 0.066 0.000 2.469 343 D HA -0.004 4.638 4.640 0.003 0.000 0.215 343 D C 0.276 176.675 176.300 0.165 0.000 1.154 343 D CA -0.388 53.662 54.000 0.083 0.000 0.832 343 D CB -0.061 40.788 40.800 0.083 0.000 1.008 343 D HN -0.047 nan 8.370 nan 0.000 0.506 344 L N 0.676 121.996 121.223 0.161 0.000 2.322 344 L HA 0.450 4.792 4.340 0.003 0.000 0.279 344 L C 0.284 177.205 176.870 0.085 0.000 1.036 344 L CA -0.404 54.550 54.840 0.190 0.000 0.807 344 L CB 1.611 43.683 42.059 0.021 0.000 1.226 344 L HN -0.105 nan 8.230 nan 0.000 0.433 345 I N 1.077 121.698 120.570 0.085 0.000 3.669 345 I HA 0.301 4.472 4.170 0.003 0.000 0.255 345 I C -0.430 175.700 176.117 0.022 0.000 1.144 345 I CA -0.296 61.032 61.300 0.046 0.000 1.447 345 I CB 0.473 38.504 38.000 0.051 0.000 1.622 345 I HN 0.433 nan 8.210 nan 0.000 0.435 346 K N 2.293 122.709 120.400 0.027 0.000 2.619 346 K HA 0.375 4.696 4.320 0.003 0.000 0.251 346 K C -2.840 173.743 176.600 -0.029 0.000 0.987 346 K CA -1.874 54.407 56.287 -0.010 0.000 0.844 346 K CB 2.059 34.553 32.500 -0.010 0.000 1.237 346 K HN -0.167 nan 8.250 nan 0.000 0.447 347 P HA 0.334 nan 4.420 nan 0.000 0.286 347 P C -0.940 176.236 177.300 -0.205 0.000 1.261 347 P CA -0.692 62.279 63.100 -0.214 0.000 0.821 347 P CB 1.543 33.047 31.700 -0.327 0.000 1.013 348 V N 1.481 121.238 119.914 -0.262 0.000 2.760 348 V HA 0.539 4.661 4.120 0.003 0.000 0.309 348 V C -0.846 175.137 176.094 -0.185 0.000 1.077 348 V CA -1.096 61.104 62.300 -0.165 0.000 0.910 348 V CB 1.896 33.662 31.823 -0.094 0.000 1.008 348 V HN 0.372 nan 8.190 nan 0.000 0.424 349 V N 6.648 126.497 119.914 -0.108 0.000 2.347 349 V HA 0.548 4.670 4.120 0.003 0.000 0.280 349 V C -0.115 175.938 176.094 -0.069 0.000 1.021 349 V CA -0.473 61.794 62.300 -0.055 0.000 0.847 349 V CB 0.897 32.693 31.823 -0.045 0.000 0.990 349 V HN 0.824 nan 8.190 nan 0.000 0.444 350 I N 7.044 127.589 120.570 -0.043 0.000 2.638 350 I HA 0.237 4.409 4.170 0.003 0.000 0.286 350 I C 0.429 176.495 176.117 -0.085 0.000 1.088 350 I CA -0.262 61.007 61.300 -0.051 0.000 1.397 350 I CB 1.200 39.186 38.000 -0.024 0.000 1.414 350 I HN 0.757 nan 8.210 nan 0.000 0.566 351 L N 5.439 126.610 121.223 -0.088 0.000 3.339 351 L HA -0.310 4.032 4.340 0.003 0.000 0.610 351 L C 0.324 177.054 176.870 -0.234 0.000 1.015 351 L CA 1.159 55.933 54.840 -0.110 0.000 1.223 351 L CB -1.503 40.518 42.059 -0.064 0.000 1.327 351 L HN 1.152 nan 8.230 nan 0.000 0.716 352 A N 0.000 122.631 122.820 -0.316 0.000 2.254 352 A HA 0.000 4.322 4.320 0.003 0.000 0.244 352 A CA 0.000 51.599 52.037 -0.730 0.000 0.836 352 A CB 0.000 18.639 19.000 -0.602 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486