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 1g7k_1_D DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFXRFK VRXEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VXNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV XQKKTXGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYXAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.558 175.510 0.080 0.000 1.280 6 N CA 0.000 53.093 53.050 0.072 0.000 0.885 6 N CB 0.000 38.520 38.487 0.056 0.000 1.341 7 V N 0.075 120.017 119.914 0.046 0.000 0.449 7 V HA -0.294 3.826 4.120 -0.000 0.000 0.083 7 V C 0.100 176.170 176.094 -0.040 0.000 2.726 7 V CA 1.954 64.261 62.300 0.011 0.000 3.784 7 V CB -1.845 30.002 31.823 0.040 0.000 1.096 7 V HN 0.289 nan 8.190 nan 0.000 1.124 8 I N 2.736 123.320 120.570 0.024 0.000 2.306 8 I HA 0.483 4.653 4.170 -0.000 0.000 0.288 8 I C 0.564 176.773 176.117 0.153 0.000 1.036 8 I CA -0.608 60.693 61.300 0.002 0.000 1.221 8 I CB 1.023 39.008 38.000 -0.025 0.000 1.385 8 I HN 0.201 nan 8.210 nan 0.000 0.472 9 K N 4.833 125.280 120.400 0.079 0.000 2.117 9 K HA 0.238 4.558 4.320 -0.000 0.000 0.240 9 K C 0.948 177.719 176.600 0.285 0.000 1.031 9 K CA -0.415 55.970 56.287 0.164 0.000 0.909 9 K CB 0.690 33.247 32.500 0.094 0.000 1.097 9 K HN 0.441 nan 8.250 nan 0.000 0.492 10 E N -0.156 120.222 120.200 0.297 0.000 2.265 10 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 10 E C 0.170 176.996 176.600 0.376 0.000 0.996 10 E CA 1.021 57.639 56.400 0.363 0.000 0.832 10 E CB 0.063 29.912 29.700 0.248 0.000 0.756 10 E HN 0.322 nan 8.360 nan 0.000 0.491 14 F N -1.266 118.674 119.950 -0.016 0.000 2.668 14 F HA 0.671 5.198 4.527 -0.000 0.000 0.309 14 F C -1.611 174.135 175.800 -0.089 0.000 1.117 14 F CA -1.076 56.877 58.000 -0.078 0.000 0.951 14 F CB 1.744 40.613 39.000 -0.219 0.000 1.323 14 F HN 0.103 nan 8.300 nan 0.000 0.451 15 K N 2.260 122.730 120.400 0.118 0.000 2.345 15 K HA 0.734 5.054 4.320 -0.000 0.000 0.255 15 K C -1.776 174.976 176.600 0.253 0.000 0.934 15 K CA -1.145 55.204 56.287 0.103 0.000 0.801 15 K CB 2.749 35.290 32.500 0.068 0.000 1.137 15 K HN 0.674 nan 8.250 nan 0.000 0.424 16 V N 3.752 123.853 119.914 0.312 0.000 2.876 16 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 16 V C -1.305 174.982 176.094 0.321 0.000 1.085 16 V CA -0.566 62.002 62.300 0.447 0.000 0.945 16 V CB 1.919 34.179 31.823 0.728 0.000 1.017 16 V HN 0.950 nan 8.190 nan 0.000 0.428 20 G N 0.924 109.333 108.800 -0.652 0.000 2.725 20 G HA2 0.786 4.746 3.960 -0.000 0.000 0.288 20 G HA3 0.786 4.746 3.960 -0.000 0.000 0.288 20 G C -1.108 173.321 174.900 -0.784 0.000 1.399 20 G CA -0.424 44.219 45.100 -0.760 0.000 0.859 20 G HN 0.210 nan 8.290 nan 0.000 0.479 21 T N -0.329 114.126 114.554 -0.166 0.000 3.071 21 T HA 0.532 4.882 4.350 -0.000 0.000 0.311 21 T C -1.200 173.695 174.700 0.326 0.000 1.042 21 T CA -0.341 61.831 62.100 0.120 0.000 1.028 21 T CB 1.831 70.730 68.868 0.052 0.000 1.068 21 T HN 0.519 nan 8.240 nan 0.000 0.451 22 V N 3.780 123.930 119.914 0.393 0.000 2.482 22 V HA 0.420 4.539 4.120 -0.000 0.000 0.295 22 V C -0.041 176.167 176.094 0.190 0.000 1.026 22 V CA -0.997 61.408 62.300 0.176 0.000 0.856 22 V CB 1.454 33.025 31.823 -0.421 0.000 1.001 22 V HN 0.997 nan 8.190 nan 0.000 0.424 23 N N 4.143 122.952 118.700 0.182 0.000 2.714 23 N HA -0.215 4.525 4.740 -0.000 0.000 0.252 23 N C 1.222 176.832 175.510 0.166 0.000 1.014 23 N CA 1.833 54.980 53.050 0.162 0.000 0.735 23 N CB -0.931 37.652 38.487 0.160 0.000 0.924 23 N HN 1.485 nan 8.380 nan 0.000 0.540 24 G N -1.281 107.611 108.800 0.153 0.000 2.245 24 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.264 24 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.264 24 G C -0.106 174.903 174.900 0.182 0.000 0.985 24 G CA 0.641 45.822 45.100 0.136 0.000 0.625 24 G HN 0.806 nan 8.290 nan 0.000 0.536 25 H N 1.858 121.041 119.070 0.188 0.000 2.782 25 H HA 0.508 5.064 4.556 -0.000 0.000 0.285 25 H C -0.002 175.542 175.328 0.360 0.000 1.093 25 H CA -0.006 56.195 56.048 0.254 0.000 1.410 25 H CB 0.400 30.337 29.762 0.292 0.000 1.439 25 H HN 0.517 nan 8.280 nan 0.000 0.469 26 E N 4.695 124.872 120.200 -0.038 0.000 2.331 26 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 26 E C -0.758 175.942 176.600 0.165 0.000 1.036 26 E CA -0.308 56.103 56.400 0.018 0.000 0.864 26 E CB 0.842 30.503 29.700 -0.065 0.000 1.035 26 E HN 0.497 nan 8.360 nan 0.000 0.408 27 F N -0.543 119.476 119.950 0.115 0.000 2.713 27 F HA 0.560 5.087 4.527 -0.000 0.000 0.311 27 F C -1.095 174.782 175.800 0.128 0.000 1.141 27 F CA -1.062 57.028 58.000 0.150 0.000 0.939 27 F CB 1.329 40.492 39.000 0.271 0.000 1.325 27 F HN 0.206 nan 8.300 nan 0.000 0.453 28 E N 1.839 122.225 120.200 0.310 0.000 2.314 28 E HA 0.723 5.073 4.350 -0.000 0.000 0.272 28 E C -1.505 175.280 176.600 0.307 0.000 0.884 28 E CA -0.832 55.692 56.400 0.208 0.000 0.753 28 E CB 3.417 33.184 29.700 0.113 0.000 1.213 28 E HN 0.619 nan 8.360 nan 0.000 0.432 29 I N 1.805 122.550 120.570 0.293 0.000 2.686 29 I HA 0.284 4.454 4.170 -0.000 0.000 0.295 29 I C -0.727 175.518 176.117 0.214 0.000 1.114 29 I CA -0.663 60.808 61.300 0.284 0.000 1.038 29 I CB 2.333 40.570 38.000 0.395 0.000 1.238 29 I HN 0.582 nan 8.210 nan 0.000 0.420 30 E N 4.378 124.665 120.200 0.146 0.000 2.367 30 E HA 0.867 5.217 4.350 -0.000 0.000 0.273 30 E C -1.174 175.463 176.600 0.062 0.000 0.903 30 E CA -0.803 55.667 56.400 0.117 0.000 0.764 30 E CB 3.101 32.861 29.700 0.099 0.000 1.252 30 E HN 0.725 nan 8.360 nan 0.000 0.446 31 G N 1.094 109.931 108.800 0.060 0.000 2.554 31 G HA2 0.480 4.440 3.960 -0.000 0.000 0.306 31 G HA3 0.480 4.440 3.960 -0.000 0.000 0.306 31 G C -1.620 173.264 174.900 -0.027 0.000 1.320 31 G CA -0.777 44.323 45.100 -0.001 0.000 0.800 31 G HN 0.555 nan 8.290 nan 0.000 0.481 32 E N -1.377 118.749 120.200 -0.125 0.000 2.366 32 E HA 0.625 4.975 4.350 -0.000 0.000 0.278 32 E C -0.357 175.950 176.600 -0.489 0.000 0.923 32 E CA -0.909 55.328 56.400 -0.272 0.000 0.761 32 E CB 2.649 32.244 29.700 -0.175 0.000 1.231 32 E HN 0.905 nan 8.360 nan 0.000 0.443 33 G N 0.853 109.034 108.800 -1.032 0.000 2.788 33 G HA2 0.708 4.668 3.960 -0.000 0.000 0.293 33 G HA3 0.708 4.668 3.960 -0.000 0.000 0.293 33 G C -1.434 172.995 174.900 -0.785 0.000 1.392 33 G CA -0.614 43.846 45.100 -1.067 0.000 0.810 33 G HN 0.596 nan 8.290 nan 0.000 0.508 34 E N -1.967 118.025 120.200 -0.347 0.000 2.422 34 E HA 0.644 4.994 4.350 -0.000 0.000 0.280 34 E C -0.466 176.149 176.600 0.024 0.000 1.091 34 E CA -0.668 55.660 56.400 -0.119 0.000 0.849 34 E CB 1.421 31.064 29.700 -0.096 0.000 1.353 34 E HN 1.768 nan 8.360 nan 0.000 0.449 35 G N 0.112 108.993 108.800 0.135 0.000 2.341 35 G HA2 0.370 4.330 3.960 -0.000 0.000 0.299 35 G HA3 0.370 4.330 3.960 -0.000 0.000 0.299 35 G C -1.611 173.602 174.900 0.521 0.000 1.274 35 G CA -0.980 44.322 45.100 0.336 0.000 0.853 35 G HN 0.270 nan 8.290 nan 0.000 0.493 36 R N 1.055 121.870 120.500 0.524 0.000 2.335 36 R HA 0.341 4.681 4.340 -0.000 0.000 0.302 36 R C -2.090 174.406 176.300 0.326 0.000 1.147 36 R CA -1.865 54.488 56.100 0.421 0.000 1.111 36 R CB 1.795 32.331 30.300 0.394 0.000 1.122 36 R HN 0.233 nan 8.270 nan 0.000 0.557 37 P HA -0.162 nan 4.420 nan 0.000 0.217 37 P C 0.586 177.736 177.300 -0.251 0.000 1.148 37 P CA 1.471 64.410 63.100 -0.269 0.000 0.828 37 P CB 0.076 31.350 31.700 -0.710 0.000 0.783 38 Y N -0.607 119.749 120.300 0.092 0.000 2.511 38 Y HA 0.082 4.632 4.550 -0.000 0.000 0.279 38 Y C 2.038 178.005 175.900 0.112 0.000 1.157 38 Y CA 0.446 58.599 58.100 0.088 0.000 1.300 38 Y CB -0.382 38.123 38.460 0.075 0.000 1.052 38 Y HN 0.075 nan 8.280 nan 0.000 0.529 39 E N -0.941 119.417 120.200 0.264 0.000 2.473 39 E HA 0.203 4.553 4.350 -0.000 0.000 0.204 39 E C 1.295 177.984 176.600 0.148 0.000 0.994 39 E CA 0.401 56.967 56.400 0.277 0.000 0.945 39 E CB 0.605 30.543 29.700 0.397 0.000 0.990 39 E HN 0.346 nan 8.360 nan 0.000 0.493 40 G N 2.370 111.215 108.800 0.076 0.000 2.212 40 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.255 40 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.255 40 G C -0.425 174.301 174.900 -0.289 0.000 1.062 40 G CA 0.026 45.067 45.100 -0.099 0.000 0.815 40 G HN 0.333 nan 8.290 nan 0.000 0.497 41 H N 0.257 119.385 119.070 0.097 0.000 2.679 41 H HA 0.570 5.126 4.556 -0.000 0.000 0.360 41 H C -0.052 175.273 175.328 -0.006 0.000 1.105 41 H CA -0.189 55.863 56.048 0.008 0.000 1.196 41 H CB 2.098 31.953 29.762 0.154 0.000 1.636 41 H HN 0.570 nan 8.280 nan 0.000 0.531 42 N N 0.755 119.392 118.700 -0.105 0.000 2.745 42 N HA 0.170 4.910 4.740 -0.000 0.000 0.256 42 N C -1.166 174.287 175.510 -0.096 0.000 1.268 42 N CA -0.540 52.438 53.050 -0.121 0.000 0.887 42 N CB 2.740 40.953 38.487 -0.458 0.000 1.575 42 N HN 0.577 nan 8.380 nan 0.000 0.496 43 T N -2.553 112.028 114.554 0.044 0.000 2.901 43 T HA 0.777 5.127 4.350 -0.000 0.000 0.293 43 T C -0.972 173.776 174.700 0.080 0.000 1.084 43 T CA -0.747 61.422 62.100 0.115 0.000 1.008 43 T CB 1.698 70.676 68.868 0.184 0.000 1.170 43 T HN 0.611 nan 8.240 nan 0.000 0.509 44 V N 0.474 120.452 119.914 0.106 0.000 3.048 44 V HA 0.818 4.938 4.120 -0.000 0.000 0.303 44 V C -1.829 174.282 176.094 0.028 0.000 1.214 44 V CA -0.938 61.384 62.300 0.038 0.000 0.984 44 V CB 2.371 34.351 31.823 0.261 0.000 1.054 44 V HN 1.306 nan 8.190 nan 0.000 0.430 45 K N 6.028 126.399 120.400 -0.048 0.000 2.463 45 K HA 0.746 5.066 4.320 -0.000 0.000 0.255 45 K C -1.865 174.693 176.600 -0.070 0.000 0.942 45 K CA -0.569 55.689 56.287 -0.049 0.000 0.814 45 K CB 1.459 33.926 32.500 -0.056 0.000 1.122 45 K HN 0.538 nan 8.250 nan 0.000 0.425 46 L N 3.293 124.469 121.223 -0.078 0.000 2.333 46 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 46 L C -0.447 176.400 176.870 -0.039 0.000 1.010 46 L CA -0.838 53.959 54.840 -0.073 0.000 0.818 46 L CB 1.539 43.576 42.059 -0.037 0.000 1.306 46 L HN 0.735 nan 8.230 nan 0.000 0.430 47 K N 1.548 121.959 120.400 0.020 0.000 2.471 47 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 47 K C -1.103 175.564 176.600 0.113 0.000 0.938 47 K CA -0.719 55.590 56.287 0.036 0.000 0.796 47 K CB 2.914 35.426 32.500 0.019 0.000 1.161 47 K HN 0.216 nan 8.250 nan 0.000 0.425 48 V N 3.302 123.297 119.914 0.134 0.000 2.415 48 V HA -0.008 4.112 4.120 -0.000 0.000 0.267 48 V C 1.605 177.781 176.094 0.137 0.000 1.042 48 V CA 0.364 62.776 62.300 0.187 0.000 1.000 48 V CB 0.462 32.395 31.823 0.184 0.000 1.015 48 V HN 0.941 nan 8.190 nan 0.000 0.478 49 T N 1.605 116.249 114.554 0.149 0.000 3.057 49 T HA 0.205 4.555 4.350 -0.000 0.000 0.254 49 T C 0.495 175.262 174.700 0.112 0.000 1.094 49 T CA 0.135 62.301 62.100 0.111 0.000 1.088 49 T CB 0.342 69.270 68.868 0.100 0.000 0.934 49 T HN 0.489 nan 8.240 nan 0.000 0.497 50 K N -0.648 119.843 120.400 0.152 0.000 2.557 50 K HA 0.476 4.796 4.320 -0.000 0.000 0.261 50 K C 0.008 176.734 176.600 0.210 0.000 0.932 50 K CA -0.068 56.303 56.287 0.141 0.000 0.829 50 K CB 1.344 33.908 32.500 0.107 0.000 1.358 50 K HN 0.195 nan 8.250 nan 0.000 0.430 51 G N 1.562 110.468 108.800 0.177 0.000 2.132 51 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.234 51 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.234 51 G C 0.471 175.557 174.900 0.310 0.000 0.989 51 G CA -0.042 45.211 45.100 0.255 0.000 0.676 51 G HN 1.066 nan 8.290 nan 0.000 0.522 52 G N 0.986 109.895 108.800 0.181 0.000 2.996 52 G HA2 0.378 4.338 3.960 -0.000 0.000 0.224 52 G HA3 0.378 4.338 3.960 -0.000 0.000 0.224 52 G C -0.576 174.371 174.900 0.079 0.000 1.104 52 G CA 0.838 46.006 45.100 0.114 0.000 0.874 52 G HN 1.356 nan 8.290 nan 0.000 0.508 53 P HA -0.187 nan 4.420 nan 0.000 0.062 53 P C 0.267 177.477 177.300 -0.150 0.000 0.866 53 P CA 0.525 63.599 63.100 -0.043 0.000 1.022 53 P CB -0.674 31.014 31.700 -0.021 0.000 1.805 54 L N 5.172 126.218 121.223 -0.295 0.000 2.453 54 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 54 L C -0.689 175.775 176.870 -0.677 0.000 1.182 54 L CA -1.424 53.006 54.840 -0.684 0.000 0.858 54 L CB 0.163 41.514 42.059 -1.180 0.000 1.120 54 L HN 0.243 nan 8.230 nan 0.000 0.474 55 P HA 0.106 nan 4.420 nan 0.000 0.249 55 P C -0.840 176.310 177.300 -0.250 0.000 1.544 55 P CA 0.195 63.065 63.100 -0.383 0.000 0.932 55 P CB -0.274 31.254 31.700 -0.286 0.000 1.524 56 F N -2.783 116.980 119.950 -0.311 0.000 2.685 56 F HA 0.790 5.317 4.527 -0.000 0.000 0.315 56 F C -0.744 174.863 175.800 -0.323 0.000 1.126 56 F CA -2.467 55.339 58.000 -0.324 0.000 0.950 56 F CB 0.347 39.117 39.000 -0.382 0.000 1.360 56 F HN -0.206 nan 8.300 nan 0.000 0.469 57 A N 2.383 125.176 122.820 -0.044 0.000 2.524 57 A HA 0.032 4.352 4.320 -0.000 0.000 0.250 57 A C 0.740 178.292 177.584 -0.053 0.000 1.078 57 A CA -0.085 51.865 52.037 -0.145 0.000 0.761 57 A CB -0.411 18.498 19.000 -0.152 0.000 1.012 57 A HN 1.053 nan 8.150 nan 0.000 0.500 58 W N 2.947 124.011 121.300 -0.394 0.000 2.374 58 W HA -0.160 4.499 4.660 -0.000 0.000 0.288 58 W C 0.442 176.970 176.519 0.014 0.000 1.218 58 W CA 1.941 59.151 57.345 -0.226 0.000 1.245 58 W CB -0.141 29.121 29.460 -0.329 0.000 1.126 58 W HN 0.844 nan 8.180 nan 0.000 0.545 59 D N 1.307 121.762 120.400 0.092 0.000 2.203 59 D HA -0.258 4.382 4.640 -0.000 0.000 0.199 59 D C 2.043 178.503 176.300 0.267 0.000 0.997 59 D CA 2.293 56.368 54.000 0.125 0.000 0.863 59 D CB -0.642 40.041 40.800 -0.195 0.000 0.928 59 D HN 0.511 nan 8.370 nan 0.000 0.458 60 I N -2.074 118.607 120.570 0.185 0.000 2.614 60 I HA -0.158 4.012 4.170 -0.000 0.000 0.258 60 I C 1.890 178.180 176.117 0.289 0.000 1.189 60 I CA 0.996 62.528 61.300 0.387 0.000 1.462 60 I CB -0.250 37.912 38.000 0.271 0.000 1.092 60 I HN -0.078 nan 8.210 nan 0.000 0.442 61 L N 1.153 122.321 121.223 -0.092 0.000 2.298 61 L HA 0.015 4.354 4.340 -0.000 0.000 0.209 61 L C 2.949 179.677 176.870 -0.235 0.000 1.084 61 L CA 0.916 55.536 54.840 -0.366 0.000 0.816 61 L CB -0.759 40.879 42.059 -0.701 0.000 0.967 61 L HN 0.395 nan 8.230 nan 0.000 0.460 62 S N 1.182 116.918 115.700 0.060 0.000 2.381 62 S HA -0.147 4.323 4.470 -0.000 0.000 0.230 62 S C -0.629 174.157 174.600 0.310 0.000 1.052 62 S CA 1.426 59.891 58.200 0.441 0.000 1.068 62 S CB -2.055 61.550 63.200 0.676 0.000 0.918 62 S HN 0.260 nan 8.310 nan 0.000 0.448 63 P HA 0.130 nan 4.420 nan 0.000 0.245 63 P C 0.715 178.017 177.300 0.003 0.000 1.212 63 P CA 0.537 63.680 63.100 0.072 0.000 0.774 63 P CB -0.057 31.680 31.700 0.061 0.000 0.999 64 Q N -1.385 118.350 119.800 -0.108 0.000 2.356 64 Q HA 0.169 4.509 4.340 -0.000 0.000 0.205 64 Q C 0.656 176.580 176.000 -0.127 0.000 0.901 64 Q CA 0.272 56.043 55.803 -0.054 0.000 0.938 64 Q CB -0.271 28.389 28.738 -0.130 0.000 1.081 64 Q HN 0.331 nan 8.270 nan 0.000 0.517 70 K N 0.719 121.078 120.400 -0.070 0.000 2.574 70 K HA 0.095 4.414 4.320 -0.000 0.000 0.193 70 K C 1.661 178.229 176.600 -0.055 0.000 1.035 70 K CA 0.532 56.761 56.287 -0.096 0.000 0.982 70 K CB -0.227 32.109 32.500 -0.273 0.000 0.795 70 K HN 0.476 nan 8.250 nan 0.000 0.491 71 V N 0.286 120.212 119.914 0.020 0.000 3.217 71 V HA -0.152 3.968 4.120 -0.000 0.000 0.264 71 V C 0.935 176.880 176.094 -0.248 0.000 1.135 71 V CA 1.054 63.268 62.300 -0.143 0.000 1.142 71 V CB -0.437 31.180 31.823 -0.343 0.000 0.754 71 V HN 0.203 nan 8.190 nan 0.000 0.484 72 Y N -0.500 119.703 120.300 -0.162 0.000 2.490 72 Y HA 0.259 4.809 4.550 -0.000 0.000 0.281 72 Y C 1.123 176.961 175.900 -0.104 0.000 1.174 72 Y CA -0.119 57.909 58.100 -0.120 0.000 1.295 72 Y CB -0.094 38.325 38.460 -0.069 0.000 1.062 72 Y HN 0.020 nan 8.280 nan 0.000 0.522 73 V N 2.346 122.274 119.914 0.023 0.000 2.529 73 V HA -0.081 4.039 4.120 -0.000 0.000 0.292 73 V C 0.492 176.590 176.094 0.007 0.000 1.028 73 V CA -0.636 61.648 62.300 -0.027 0.000 1.074 73 V CB 0.617 32.411 31.823 -0.048 0.000 0.958 73 V HN 0.141 nan 8.190 nan 0.000 0.481 74 K N 4.654 125.011 120.400 -0.072 0.000 2.339 74 K HA 0.226 4.546 4.320 -0.000 0.000 0.286 74 K C -0.725 175.799 176.600 -0.128 0.000 1.050 74 K CA -0.243 56.032 56.287 -0.019 0.000 0.956 74 K CB 0.194 32.690 32.500 -0.007 0.000 0.990 74 K HN 0.796 nan 8.250 nan 0.000 0.475 75 H N 3.273 122.342 119.070 -0.002 0.000 2.572 75 H HA 0.367 4.923 4.556 -0.000 0.000 0.359 75 H C -2.174 173.143 175.328 -0.017 0.000 1.134 75 H CA -1.633 54.395 56.048 -0.034 0.000 1.187 75 H CB 1.487 31.202 29.762 -0.078 0.000 1.597 75 H HN 0.584 nan 8.280 nan 0.000 0.524 76 P HA 0.133 nan 4.420 nan 0.000 0.278 76 P C 0.294 177.620 177.300 0.043 0.000 1.238 76 P CA -0.398 62.725 63.100 0.039 0.000 0.794 76 P CB 1.092 32.791 31.700 -0.001 0.000 0.955 77 A N 2.574 125.423 122.820 0.048 0.000 2.032 77 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 77 A C 1.448 179.048 177.584 0.025 0.000 1.165 77 A CA 1.987 54.047 52.037 0.038 0.000 0.645 77 A CB -1.062 17.960 19.000 0.036 0.000 0.807 77 A HN 0.679 nan 8.150 nan 0.000 0.453 78 D N -0.941 119.481 120.400 0.037 0.000 2.340 78 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 78 D C 0.261 176.562 176.300 0.002 0.000 1.039 78 D CA 0.100 54.131 54.000 0.052 0.000 0.866 78 D CB -0.250 40.629 40.800 0.133 0.000 0.913 78 D HN 0.454 nan 8.370 nan 0.000 0.523 79 I N 1.331 121.857 120.570 -0.073 0.000 2.410 79 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 79 I C -2.445 173.551 176.117 -0.202 0.000 1.009 79 I CA -2.487 58.697 61.300 -0.192 0.000 1.111 79 I CB 2.116 39.900 38.000 -0.359 0.000 1.262 79 I HN -0.384 nan 8.210 nan 0.000 0.443 80 P HA -0.062 nan 4.420 nan 0.000 0.262 80 P C -0.510 176.589 177.300 -0.334 0.000 1.182 80 P CA 0.081 63.071 63.100 -0.183 0.000 0.761 80 P CB 0.503 32.137 31.700 -0.110 0.000 0.795 81 D N 2.679 122.885 120.400 -0.323 0.000 2.639 81 D HA 0.002 4.642 4.640 -0.000 0.000 0.233 81 D C 1.024 177.161 176.300 -0.272 0.000 1.161 81 D CA -0.584 53.108 54.000 -0.514 0.000 1.003 81 D CB -0.484 40.074 40.800 -0.405 0.000 1.034 81 D HN 0.283 nan 8.370 nan 0.000 0.514 82 Y N 2.892 122.974 120.300 -0.363 0.000 2.096 82 Y HA -0.347 4.203 4.550 -0.000 0.000 0.278 82 Y C 1.766 177.497 175.900 -0.280 0.000 1.192 82 Y CA 2.072 60.014 58.100 -0.264 0.000 1.143 82 Y CB 0.198 38.508 38.460 -0.250 0.000 0.963 82 Y HN 0.176 nan 8.280 nan 0.000 0.505 83 K N -0.144 120.037 120.400 -0.365 0.000 2.057 83 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 83 K C 2.170 178.701 176.600 -0.115 0.000 1.050 83 K CA 1.709 57.673 56.287 -0.539 0.000 0.935 83 K CB -0.177 31.869 32.500 -0.757 0.000 0.715 83 K HN 0.299 nan 8.250 nan 0.000 0.439 84 K N 0.915 121.269 120.400 -0.076 0.000 2.025 84 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 84 K C 2.112 178.808 176.600 0.160 0.000 1.049 84 K CA 1.096 57.432 56.287 0.082 0.000 0.933 84 K CB -0.176 32.296 32.500 -0.047 0.000 0.714 84 K HN 0.084 nan 8.250 nan 0.000 0.438 85 L N 1.384 122.609 121.223 0.003 0.000 2.187 85 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 85 L C 2.520 179.370 176.870 -0.034 0.000 1.100 85 L CA 1.212 56.049 54.840 -0.006 0.000 0.765 85 L CB -0.612 41.414 42.059 -0.055 0.000 0.904 85 L HN 0.265 nan 8.230 nan 0.000 0.437 86 S N -0.661 114.955 115.700 -0.139 0.000 2.447 86 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 86 S C 0.706 175.182 174.600 -0.207 0.000 1.006 86 S CA 0.087 58.136 58.200 -0.252 0.000 0.957 86 S CB -0.549 62.398 63.200 -0.422 0.000 0.773 86 S HN 0.130 nan 8.310 nan 0.000 0.507 87 F N 2.665 122.646 119.950 0.051 0.000 2.406 87 F HA 0.373 4.900 4.527 -0.000 0.000 0.327 87 F C -1.011 174.823 175.800 0.056 0.000 1.153 87 F CA -2.151 55.909 58.000 0.100 0.000 1.218 87 F CB 0.285 39.394 39.000 0.181 0.000 1.215 87 F HN -0.069 nan 8.300 nan 0.000 0.570 88 P HA -0.074 nan 4.420 nan 0.000 0.225 88 P C 0.744 178.166 177.300 0.204 0.000 1.156 88 P CA 1.084 64.367 63.100 0.305 0.000 0.787 88 P CB 0.210 32.009 31.700 0.166 0.000 0.802 89 E N 0.442 120.662 120.200 0.033 0.000 2.038 89 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 89 E C 1.539 178.029 176.600 -0.183 0.000 1.000 89 E CA 1.623 57.994 56.400 -0.048 0.000 0.803 89 E CB -1.037 28.624 29.700 -0.066 0.000 0.750 89 E HN 0.355 nan 8.360 nan 0.000 0.448 90 G N -0.782 107.709 108.800 -0.515 0.000 2.447 90 G HA2 0.107 4.067 3.960 -0.000 0.000 0.220 90 G HA3 0.107 4.067 3.960 -0.000 0.000 0.220 90 G C -0.818 173.829 174.900 -0.421 0.000 1.261 90 G CA -0.549 43.975 45.100 -0.958 0.000 1.000 90 G HN 0.480 nan 8.290 nan 0.000 0.515 91 F N -1.687 118.012 119.950 -0.418 0.000 2.711 91 F HA 0.895 5.422 4.527 -0.000 0.000 0.313 91 F C -0.690 175.080 175.800 -0.049 0.000 1.141 91 F CA -1.379 56.500 58.000 -0.202 0.000 0.941 91 F CB 1.273 40.157 39.000 -0.193 0.000 1.349 91 F HN 0.623 nan 8.300 nan 0.000 0.464 92 K N 1.611 122.062 120.400 0.085 0.000 2.221 92 K HA 0.501 4.821 4.320 -0.000 0.000 0.243 92 K C -1.662 175.101 176.600 0.271 0.000 0.968 92 K CA -0.798 55.468 56.287 -0.035 0.000 0.846 92 K CB 2.493 34.963 32.500 -0.050 0.000 1.141 92 K HN 0.837 nan 8.250 nan 0.000 0.434 93 W N 1.050 122.356 121.300 0.009 0.000 3.138 93 W HA 0.544 5.204 4.660 -0.000 0.000 0.331 93 W C -1.255 175.189 176.519 -0.125 0.000 1.166 93 W CA -0.605 56.736 57.345 -0.007 0.000 1.212 93 W CB 1.016 30.540 29.460 0.106 0.000 1.399 93 W HN 0.543 nan 8.180 nan 0.000 0.514 94 E N 1.925 122.214 120.200 0.149 0.000 2.369 94 E HA 0.678 5.028 4.350 -0.000 0.000 0.270 94 E C -1.331 175.317 176.600 0.081 0.000 0.909 94 E CA -1.156 55.249 56.400 0.009 0.000 0.775 94 E CB 3.631 33.281 29.700 -0.084 0.000 1.270 94 E HN 0.438 nan 8.360 nan 0.000 0.445 95 R N 1.097 121.604 120.500 0.011 0.000 2.629 95 R HA 0.497 4.836 4.340 -0.000 0.000 0.266 95 R C -1.786 174.421 176.300 -0.155 0.000 1.051 95 R CA -0.442 55.624 56.100 -0.057 0.000 0.895 95 R CB 1.489 31.819 30.300 0.049 0.000 1.246 95 R HN 0.346 nan 8.270 nan 0.000 0.459 99 F N 1.605 121.527 119.950 -0.046 0.000 2.396 99 F HA 0.174 4.701 4.527 -0.000 0.000 0.343 99 F C 2.193 177.969 175.800 -0.041 0.000 1.104 99 F CA -0.622 57.347 58.000 -0.052 0.000 1.161 99 F CB 1.037 40.097 39.000 0.099 0.000 1.146 99 F HN 0.496 nan 8.300 nan 0.000 0.522 100 E N 0.246 120.478 120.200 0.054 0.000 2.267 100 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 100 E C 0.525 177.235 176.600 0.183 0.000 0.998 100 E CA 1.665 58.122 56.400 0.094 0.000 0.830 100 E CB -0.373 29.367 29.700 0.066 0.000 0.751 100 E HN 0.681 nan 8.360 nan 0.000 0.491 101 D N -0.763 119.825 120.400 0.314 0.000 2.358 101 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 101 D C 1.240 177.634 176.300 0.157 0.000 1.123 101 D CA 0.305 54.462 54.000 0.261 0.000 0.833 101 D CB 0.575 41.572 40.800 0.327 0.000 0.946 101 D HN 0.347 nan 8.370 nan 0.000 0.505 102 G N -0.631 108.237 108.800 0.113 0.000 2.279 102 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.223 102 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.223 102 G C 0.752 175.595 174.900 -0.096 0.000 1.015 102 G CA -0.132 44.978 45.100 0.016 0.000 0.621 102 G HN 0.773 nan 8.290 nan 0.000 0.506 103 G N -0.295 108.392 108.800 -0.188 0.000 2.491 103 G HA2 0.549 4.509 3.960 -0.000 0.000 0.238 103 G HA3 0.549 4.509 3.960 -0.000 0.000 0.238 103 G C -0.258 174.390 174.900 -0.420 0.000 1.277 103 G CA 0.769 45.374 45.100 -0.825 0.000 0.851 103 G HN 1.189 nan 8.290 nan 0.000 0.573 104 V N 1.553 121.159 119.914 -0.513 0.000 2.760 104 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 104 V C -0.441 175.546 176.094 -0.178 0.000 1.077 104 V CA -0.678 61.515 62.300 -0.179 0.000 0.910 104 V CB 2.104 33.835 31.823 -0.153 0.000 1.008 104 V HN 0.606 nan 8.190 nan 0.000 0.424 105 V N 2.902 122.768 119.914 -0.079 0.000 2.638 105 V HA 0.716 4.835 4.120 -0.000 0.000 0.306 105 V C -0.072 175.846 176.094 -0.292 0.000 1.052 105 V CA -0.404 61.765 62.300 -0.217 0.000 0.885 105 V CB 2.555 34.271 31.823 -0.179 0.000 0.999 105 V HN 1.057 nan 8.190 nan 0.000 0.424 106 T N 1.705 116.051 114.554 -0.347 0.000 2.885 106 T HA 0.888 5.238 4.350 -0.000 0.000 0.285 106 T C -0.879 173.614 174.700 -0.345 0.000 1.019 106 T CA -0.727 61.202 62.100 -0.284 0.000 1.010 106 T CB 1.868 70.617 68.868 -0.199 0.000 1.022 106 T HN 0.402 nan 8.240 nan 0.000 0.466 107 V N 1.432 121.192 119.914 -0.258 0.000 2.841 107 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 107 V C -0.127 175.801 176.094 -0.276 0.000 1.090 107 V CA -0.804 61.350 62.300 -0.243 0.000 0.930 107 V CB 2.091 33.841 31.823 -0.122 0.000 1.014 107 V HN 1.165 nan 8.190 nan 0.000 0.425 108 T N 3.333 117.679 114.554 -0.348 0.000 2.921 108 T HA 0.709 5.059 4.350 -0.000 0.000 0.297 108 T C -1.023 173.343 174.700 -0.556 0.000 1.013 108 T CA -0.450 61.410 62.100 -0.400 0.000 0.990 108 T CB 1.576 70.294 68.868 -0.249 0.000 1.023 108 T HN 1.009 nan 8.240 nan 0.000 0.447 109 Q N 3.292 122.623 119.800 -0.782 0.000 2.456 109 Q HA 0.674 5.014 4.340 -0.000 0.000 0.284 109 Q C -1.913 173.742 176.000 -0.575 0.000 1.061 109 Q CA -0.798 54.520 55.803 -0.809 0.000 0.799 109 Q CB 1.908 30.021 28.738 -1.040 0.000 1.445 109 Q HN 0.468 nan 8.270 nan 0.000 0.411 110 D N 0.907 121.079 120.400 -0.380 0.000 2.649 110 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 110 D C -1.204 174.992 176.300 -0.172 0.000 1.112 110 D CA -0.369 53.478 54.000 -0.255 0.000 0.850 110 D CB 1.944 42.660 40.800 -0.141 0.000 1.399 110 D HN 0.572 nan 8.370 nan 0.000 0.503 111 S N 1.536 117.086 115.700 -0.251 0.000 2.552 111 S HA 0.568 5.038 4.470 -0.000 0.000 0.314 111 S C -0.356 174.283 174.600 0.064 0.000 1.099 111 S CA -0.669 57.502 58.200 -0.049 0.000 1.070 111 S CB 1.413 64.346 63.200 -0.446 0.000 0.998 111 S HN 0.553 nan 8.310 nan 0.000 0.474 112 S N 2.387 118.260 115.700 0.288 0.000 2.740 112 S HA 0.853 5.323 4.470 -0.000 0.000 0.300 112 S C -1.295 173.617 174.600 0.519 0.000 1.147 112 S CA -0.928 57.465 58.200 0.323 0.000 0.871 112 S CB 1.264 64.555 63.200 0.153 0.000 1.173 112 S HN 0.507 nan 8.310 nan 0.000 0.510 113 L N 0.905 122.376 121.223 0.414 0.000 2.376 113 L HA 0.621 4.960 4.340 -0.000 0.000 0.275 113 L C -0.923 176.002 176.870 0.092 0.000 0.987 113 L CA -0.145 54.837 54.840 0.237 0.000 0.828 113 L CB 1.744 43.940 42.059 0.228 0.000 1.249 113 L HN 0.931 nan 8.230 nan 0.000 0.409 114 Q N 4.240 124.053 119.800 0.020 0.000 2.320 114 Q HA 0.318 4.658 4.340 -0.000 0.000 0.268 114 Q C -1.047 174.933 176.000 -0.033 0.000 1.023 114 Q CA -0.425 55.383 55.803 0.009 0.000 0.744 114 Q CB 0.978 29.733 28.738 0.029 0.000 1.246 114 Q HN 0.782 nan 8.270 nan 0.000 0.462 115 D N 3.721 124.103 120.400 -0.031 0.000 2.697 115 D HA -0.230 4.410 4.640 -0.000 0.000 0.235 115 D C 0.671 176.924 176.300 -0.078 0.000 1.167 115 D CA 1.477 55.453 54.000 -0.041 0.000 0.656 115 D CB -1.112 39.675 40.800 -0.022 0.000 1.025 115 D HN 1.122 nan 8.370 nan 0.000 0.419 116 G N -1.022 107.700 108.800 -0.131 0.000 2.179 116 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.260 116 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.260 116 G C 0.461 175.185 174.900 -0.293 0.000 0.977 116 G CA 0.450 45.429 45.100 -0.202 0.000 0.641 116 G HN 0.854 nan 8.290 nan 0.000 0.533 117 C N 1.031 120.188 119.300 -0.239 0.000 2.345 117 C HA 0.781 5.241 4.460 -0.000 0.000 0.323 117 C C 0.601 175.476 174.990 -0.192 0.000 1.276 117 C CA -1.510 57.380 59.018 -0.212 0.000 1.543 117 C CB -0.449 27.241 27.740 -0.083 0.000 2.211 117 C HN 0.289 nan 8.230 nan 0.000 0.493 118 F N 5.947 125.862 119.950 -0.059 0.000 2.429 118 F HA 0.478 5.005 4.527 -0.000 0.000 0.348 118 F C 0.737 176.456 175.800 -0.136 0.000 1.109 118 F CA -0.299 57.643 58.000 -0.096 0.000 1.232 118 F CB 0.660 39.541 39.000 -0.198 0.000 1.157 118 F HN 0.293 nan 8.300 nan 0.000 0.564 119 I N 4.471 125.146 120.570 0.175 0.000 2.382 119 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 119 I C -0.906 175.367 176.117 0.259 0.000 1.002 119 I CA -0.996 60.382 61.300 0.130 0.000 1.135 119 I CB 0.848 38.929 38.000 0.136 0.000 1.288 119 I HN 0.367 nan 8.210 nan 0.000 0.448 120 Y N 4.920 125.342 120.300 0.204 0.000 2.352 120 Y HA 0.506 5.056 4.550 -0.000 0.000 0.339 120 Y C 0.200 176.161 175.900 0.102 0.000 0.992 120 Y CA -1.598 56.580 58.100 0.131 0.000 1.100 120 Y CB 1.650 40.224 38.460 0.191 0.000 1.192 120 Y HN 0.361 nan 8.280 nan 0.000 0.458 121 K N 2.995 123.497 120.400 0.170 0.000 2.463 121 K HA 0.703 5.023 4.320 -0.000 0.000 0.255 121 K C -1.475 175.097 176.600 -0.046 0.000 0.942 121 K CA -0.718 55.611 56.287 0.071 0.000 0.814 121 K CB 2.392 34.907 32.500 0.025 0.000 1.122 121 K HN 0.302 nan 8.250 nan 0.000 0.425 122 V N 2.507 122.415 119.914 -0.011 0.000 2.604 122 V HA 0.432 4.552 4.120 -0.000 0.000 0.305 122 V C -0.496 175.563 176.094 -0.059 0.000 1.043 122 V CA -0.989 61.249 62.300 -0.102 0.000 0.888 122 V CB 1.878 33.684 31.823 -0.029 0.000 0.995 122 V HN 0.643 nan 8.190 nan 0.000 0.429 123 K N 3.295 123.630 120.400 -0.109 0.000 2.345 123 K HA 0.656 4.976 4.320 -0.000 0.000 0.255 123 K C -1.682 174.917 176.600 -0.002 0.000 0.934 123 K CA -0.480 55.771 56.287 -0.061 0.000 0.801 123 K CB 2.483 34.927 32.500 -0.093 0.000 1.137 123 K HN 0.621 nan 8.250 nan 0.000 0.424 124 F N 4.119 123.982 119.950 -0.145 0.000 2.557 124 F HA 0.519 5.045 4.527 -0.000 0.000 0.316 124 F C -1.333 174.414 175.800 -0.090 0.000 1.141 124 F CA -0.753 57.185 58.000 -0.104 0.000 0.922 124 F CB 1.038 40.007 39.000 -0.053 0.000 1.194 124 F HN 0.344 nan 8.300 nan 0.000 0.443 125 I N 5.233 125.643 120.570 -0.267 0.000 2.478 125 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 125 I C -0.244 175.718 176.117 -0.258 0.000 1.042 125 I CA -0.713 60.501 61.300 -0.143 0.000 1.067 125 I CB 1.980 39.913 38.000 -0.112 0.000 1.233 125 I HN 0.743 nan 8.210 nan 0.000 0.431 126 G N 5.795 114.583 108.800 -0.019 0.000 2.530 126 G HA2 0.714 4.674 3.960 -0.000 0.000 0.316 126 G HA3 0.714 4.674 3.960 -0.000 0.000 0.316 126 G C -0.884 174.076 174.900 0.099 0.000 1.298 126 G CA -0.524 44.626 45.100 0.083 0.000 0.948 126 G HN 0.505 nan 8.290 nan 0.000 0.486 127 V N 0.193 120.046 119.914 -0.102 0.000 3.160 127 V HA 0.776 4.896 4.120 -0.000 0.000 0.310 127 V C 0.464 176.364 176.094 -0.324 0.000 1.181 127 V CA -1.029 61.205 62.300 -0.110 0.000 1.047 127 V CB 1.738 33.507 31.823 -0.091 0.000 1.068 127 V HN 0.848 nan 8.190 nan 0.000 0.441 128 N N -0.506 118.096 118.700 -0.164 0.000 2.741 128 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 128 N C -0.858 174.528 175.510 -0.208 0.000 1.115 128 N CA 1.000 53.948 53.050 -0.170 0.000 0.724 128 N CB -1.535 36.843 38.487 -0.182 0.000 1.090 128 N HN 0.742 nan 8.380 nan 0.000 0.558 129 F N 0.868 120.784 119.950 -0.057 0.000 2.410 129 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 129 F C -1.310 174.463 175.800 -0.045 0.000 1.106 129 F CA -1.741 56.213 58.000 -0.076 0.000 1.163 129 F CB 0.718 39.630 39.000 -0.147 0.000 1.129 129 F HN -0.058 nan 8.300 nan 0.000 0.516 130 P HA -0.011 nan 4.420 nan 0.000 0.267 130 P C 0.609 177.943 177.300 0.058 0.000 1.205 130 P CA 0.106 63.253 63.100 0.079 0.000 0.765 130 P CB 0.970 32.707 31.700 0.061 0.000 0.828 131 S N 1.938 117.663 115.700 0.042 0.000 2.419 131 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 131 S C 1.000 175.600 174.600 -0.001 0.000 1.019 131 S CA 1.572 59.787 58.200 0.024 0.000 0.982 131 S CB -0.794 62.421 63.200 0.025 0.000 0.789 131 S HN 0.532 nan 8.310 nan 0.000 0.490 132 D N 0.599 120.996 120.400 -0.004 0.000 2.368 132 D HA 0.319 4.959 4.640 -0.000 0.000 0.218 132 D C 0.843 177.117 176.300 -0.043 0.000 1.112 132 D CA 0.054 54.042 54.000 -0.021 0.000 0.834 132 D CB -0.498 40.296 40.800 -0.010 0.000 0.953 132 D HN 0.445 nan 8.370 nan 0.000 0.505 133 G N 1.232 110.001 108.800 -0.052 0.000 2.547 133 G HA2 0.355 4.315 3.960 -0.000 0.000 0.291 133 G HA3 0.355 4.315 3.960 -0.000 0.000 0.291 133 G C -1.494 173.287 174.900 -0.200 0.000 1.211 133 G CA -1.278 43.755 45.100 -0.112 0.000 0.950 133 G HN -0.139 nan 8.290 nan 0.000 0.504 134 P HA -0.072 nan 4.420 nan 0.000 0.219 134 P C 1.123 178.217 177.300 -0.342 0.000 1.146 134 P CA 0.380 63.249 63.100 -0.385 0.000 0.808 134 P CB 0.009 31.333 31.700 -0.626 0.000 0.779 138 K N 1.098 121.409 120.400 -0.149 0.000 3.257 138 K HA -0.212 4.108 4.320 -0.000 0.000 0.270 138 K C 0.207 176.720 176.600 -0.146 0.000 0.984 138 K CA 0.891 57.077 56.287 -0.167 0.000 0.739 138 K CB -0.793 31.606 32.500 -0.168 0.000 1.351 138 K HN 0.143 nan 8.250 nan 0.000 0.463 139 K N -0.084 120.225 120.400 -0.152 0.000 2.372 139 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 139 K C 0.898 177.426 176.600 -0.121 0.000 1.022 139 K CA 0.540 56.753 56.287 -0.124 0.000 1.125 139 K CB 0.611 33.035 32.500 -0.126 0.000 0.855 139 K HN 0.510 nan 8.250 nan 0.000 0.524 143 W N 0.494 121.885 121.300 0.151 0.000 2.375 143 W HA 0.587 5.247 4.660 -0.000 0.000 0.336 143 W C 0.652 177.233 176.519 0.104 0.000 1.160 143 W CA -0.532 56.888 57.345 0.125 0.000 1.266 143 W CB 0.979 30.494 29.460 0.090 0.000 1.195 143 W HN 0.280 nan 8.180 nan 0.000 0.599 144 E N 0.923 121.346 120.200 0.371 0.000 2.345 144 E HA 0.372 4.722 4.350 -0.000 0.000 0.259 144 E C 0.089 176.785 176.600 0.161 0.000 1.117 144 E CA -0.287 56.250 56.400 0.229 0.000 0.913 144 E CB 0.870 30.676 29.700 0.177 0.000 1.057 144 E HN 0.481 nan 8.360 nan 0.000 0.432 145 A N 1.439 124.318 122.820 0.098 0.000 2.466 145 A HA 0.300 4.620 4.320 -0.000 0.000 0.238 145 A C 0.406 177.978 177.584 -0.019 0.000 1.074 145 A CA 0.284 52.344 52.037 0.039 0.000 0.774 145 A CB 0.141 19.159 19.000 0.031 0.000 1.015 145 A HN 0.590 nan 8.150 nan 0.000 0.498 146 S N -0.254 115.397 115.700 -0.082 0.000 2.732 146 S HA 0.859 5.329 4.470 -0.000 0.000 0.293 146 S C -0.626 173.897 174.600 -0.128 0.000 1.159 146 S CA -0.418 57.706 58.200 -0.127 0.000 0.847 146 S CB 1.836 64.895 63.200 -0.236 0.000 1.169 146 S HN 0.878 nan 8.310 nan 0.000 0.501 147 T N 1.203 115.684 114.554 -0.121 0.000 3.031 147 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 147 T C -1.203 173.460 174.700 -0.062 0.000 0.985 147 T CA -0.488 61.564 62.100 -0.079 0.000 1.008 147 T CB 1.245 70.080 68.868 -0.056 0.000 1.005 147 T HN 0.754 nan 8.240 nan 0.000 0.444 148 E N 2.758 122.892 120.200 -0.111 0.000 2.249 148 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 148 E C -0.242 176.208 176.600 -0.251 0.000 1.016 148 E CA -0.949 55.342 56.400 -0.181 0.000 0.830 148 E CB 0.859 30.414 29.700 -0.241 0.000 1.081 148 E HN 0.268 nan 8.360 nan 0.000 0.395 149 R N 5.095 125.398 120.500 -0.328 0.000 2.229 149 R HA 0.293 4.633 4.340 -0.000 0.000 0.332 149 R C -1.421 174.531 176.300 -0.580 0.000 0.989 149 R CA -0.499 55.199 56.100 -0.670 0.000 0.842 149 R CB -0.037 30.022 30.300 -0.402 0.000 1.119 149 R HN 0.510 nan 8.270 nan 0.000 0.456 150 L N 5.810 126.540 121.223 -0.822 0.000 2.330 150 L HA 0.626 4.966 4.340 -0.000 0.000 0.271 150 L C -0.790 175.831 176.870 -0.415 0.000 1.013 150 L CA -0.853 53.617 54.840 -0.616 0.000 0.816 150 L CB 1.471 43.067 42.059 -0.772 0.000 1.287 150 L HN 0.604 nan 8.230 nan 0.000 0.435 151 Y N -0.196 119.936 120.300 -0.280 0.000 2.620 151 Y HA 0.689 5.239 4.550 -0.000 0.000 0.331 151 Y C -3.132 172.730 175.900 -0.063 0.000 1.173 151 Y CA -2.570 55.469 58.100 -0.102 0.000 1.076 151 Y CB 0.822 39.277 38.460 -0.007 0.000 1.336 151 Y HN 0.294 nan 8.280 nan 0.000 0.459 152 P HA 0.485 nan 4.420 nan 0.000 0.279 152 P C -1.131 176.207 177.300 0.063 0.000 1.239 152 P CA -0.171 62.893 63.100 -0.060 0.000 0.789 152 P CB 1.703 33.389 31.700 -0.024 0.000 0.933 153 R N 1.869 122.357 120.500 -0.020 0.000 2.633 153 R HA 0.317 4.657 4.340 -0.000 0.000 0.256 153 R C -0.944 175.360 176.300 0.007 0.000 1.131 153 R CA -0.145 55.992 56.100 0.061 0.000 0.994 153 R CB -0.031 30.386 30.300 0.194 0.000 1.261 153 R HN 0.387 nan 8.270 nan 0.000 0.446 154 D N 3.192 123.605 120.400 0.022 0.000 2.837 154 D HA -0.145 4.495 4.640 -0.000 0.000 0.230 154 D C 0.776 177.078 176.300 0.003 0.000 1.152 154 D CA 2.877 56.883 54.000 0.011 0.000 0.736 154 D CB -1.009 39.796 40.800 0.010 0.000 1.084 154 D HN 1.283 nan 8.370 nan 0.000 0.429 155 G N -2.391 106.407 108.800 -0.004 0.000 2.184 155 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.264 155 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.264 155 G C 0.561 175.457 174.900 -0.006 0.000 0.975 155 G CA 1.197 46.299 45.100 0.002 0.000 0.642 155 G HN 1.494 nan 8.290 nan 0.000 0.536 156 V N -3.144 116.737 119.914 -0.055 0.000 3.145 156 V HA 0.934 5.054 4.120 -0.000 0.000 0.311 156 V C -0.039 175.895 176.094 -0.267 0.000 1.238 156 V CA -1.275 60.970 62.300 -0.093 0.000 1.066 156 V CB 1.952 33.787 31.823 0.019 0.000 1.144 156 V HN 0.862 nan 8.190 nan 0.000 0.465 157 L N 1.667 122.702 121.223 -0.313 0.000 2.295 157 L HA 0.682 5.022 4.340 -0.000 0.000 0.285 157 L C -0.210 176.554 176.870 -0.176 0.000 1.035 157 L CA -0.010 54.632 54.840 -0.329 0.000 0.806 157 L CB 0.911 42.733 42.059 -0.396 0.000 1.214 157 L HN 0.841 nan 8.230 nan 0.000 0.426 158 K N 3.520 123.652 120.400 -0.447 0.000 2.385 158 K HA 0.889 5.209 4.320 -0.000 0.000 0.248 158 K C -0.764 175.480 176.600 -0.594 0.000 0.955 158 K CA -0.988 54.972 56.287 -0.544 0.000 0.816 158 K CB 2.269 34.317 32.500 -0.753 0.000 1.250 158 K HN 0.794 nan 8.250 nan 0.000 0.434 159 G N 1.281 109.890 108.800 -0.317 0.000 2.718 159 G HA2 0.525 4.485 3.960 -0.000 0.000 0.295 159 G HA3 0.525 4.485 3.960 -0.000 0.000 0.295 159 G C -1.605 173.218 174.900 -0.129 0.000 1.421 159 G CA -0.492 44.477 45.100 -0.218 0.000 0.902 159 G HN 0.425 nan 8.290 nan 0.000 0.501 160 E N -0.425 119.706 120.200 -0.115 0.000 2.343 160 E HA 0.741 5.091 4.350 -0.000 0.000 0.270 160 E C -0.628 175.863 176.600 -0.182 0.000 0.895 160 E CA -0.577 55.750 56.400 -0.122 0.000 0.767 160 E CB 2.857 32.493 29.700 -0.106 0.000 1.248 160 E HN 0.535 nan 8.360 nan 0.000 0.440 161 I N 0.416 120.854 120.570 -0.219 0.000 2.802 161 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 161 I C -0.961 174.964 176.117 -0.321 0.000 1.176 161 I CA -0.909 60.230 61.300 -0.267 0.000 1.025 161 I CB 2.109 39.890 38.000 -0.365 0.000 1.243 161 I HN 0.467 nan 8.210 nan 0.000 0.424 162 H N 4.221 123.219 119.070 -0.120 0.000 2.661 162 H HA 0.410 4.966 4.556 -0.000 0.000 0.290 162 H C -0.743 174.504 175.328 -0.135 0.000 1.082 162 H CA -0.419 55.573 56.048 -0.093 0.000 1.234 162 H CB 0.983 30.710 29.762 -0.058 0.000 1.387 162 H HN 0.363 nan 8.280 nan 0.000 0.476 163 K N 1.590 121.951 120.400 -0.065 0.000 2.210 163 K HA 0.875 5.195 4.320 -0.000 0.000 0.236 163 K C -0.803 175.892 176.600 0.158 0.000 1.016 163 K CA -1.079 55.161 56.287 -0.078 0.000 0.913 163 K CB 1.740 33.952 32.500 -0.479 0.000 1.141 163 K HN 0.518 nan 8.250 nan 0.000 0.462 164 A N 1.159 124.179 122.820 0.334 0.000 2.540 164 A HA 0.490 4.810 4.320 -0.000 0.000 0.297 164 A C -1.654 176.160 177.584 0.383 0.000 1.056 164 A CA -0.725 51.505 52.037 0.322 0.000 0.700 164 A CB 0.762 19.854 19.000 0.153 0.000 1.280 164 A HN 0.525 nan 8.150 nan 0.000 0.398 165 L N 1.808 123.143 121.223 0.185 0.000 2.295 165 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 165 L C 0.154 177.087 176.870 0.104 0.000 1.035 165 L CA -0.709 54.113 54.840 -0.030 0.000 0.806 165 L CB 1.779 43.682 42.059 -0.260 0.000 1.214 165 L HN 0.721 nan 8.230 nan 0.000 0.426 166 K N 2.689 123.109 120.400 0.033 0.000 2.350 166 K HA 0.324 4.644 4.320 -0.000 0.000 0.279 166 K C -0.801 175.753 176.600 -0.076 0.000 1.027 166 K CA -0.362 55.882 56.287 -0.072 0.000 0.969 166 K CB 0.553 33.020 32.500 -0.056 0.000 0.954 166 K HN 0.201 nan 8.250 nan 0.000 0.474 167 L N 3.796 124.956 121.223 -0.105 0.000 2.312 167 L HA 0.204 4.544 4.340 -0.000 0.000 0.281 167 L C 1.330 178.157 176.870 -0.072 0.000 1.070 167 L CA 0.203 55.000 54.840 -0.071 0.000 0.805 167 L CB 1.311 43.340 42.059 -0.050 0.000 1.174 167 L HN 0.650 nan 8.230 nan 0.000 0.434 168 K N 1.280 121.644 120.400 -0.060 0.000 2.032 168 K HA -0.181 4.138 4.320 -0.000 0.000 0.209 168 K C 0.495 177.072 176.600 -0.039 0.000 1.048 168 K CA 2.080 58.340 56.287 -0.044 0.000 0.927 168 K CB 0.161 32.637 32.500 -0.040 0.000 0.712 168 K HN 0.672 nan 8.250 nan 0.000 0.441 169 D N -0.199 120.177 120.400 -0.041 0.000 2.338 169 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 169 D C 0.485 176.765 176.300 -0.032 0.000 1.095 169 D CA 0.547 54.528 54.000 -0.031 0.000 0.888 169 D CB 0.186 40.969 40.800 -0.029 0.000 0.899 169 D HN 0.347 nan 8.370 nan 0.000 0.525 170 G N -0.928 107.843 108.800 -0.049 0.000 2.712 170 G HA2 0.391 4.351 3.960 -0.000 0.000 0.686 170 G HA3 0.391 4.351 3.960 -0.000 0.000 0.686 170 G C 0.303 175.160 174.900 -0.071 0.000 1.321 170 G CA -0.611 44.452 45.100 -0.063 0.000 0.813 170 G HN 1.041 nan 8.290 nan 0.000 0.599 171 G N 0.221 108.949 108.800 -0.120 0.000 2.627 171 G HA2 0.409 4.369 3.960 -0.000 0.000 0.214 171 G HA3 0.409 4.369 3.960 -0.000 0.000 0.214 171 G C -0.519 174.236 174.900 -0.242 0.000 1.331 171 G CA 0.687 45.737 45.100 -0.084 0.000 0.891 171 G HN 2.152 nan 8.290 nan 0.000 0.539 172 H N -1.848 117.274 119.070 0.087 0.000 2.928 172 H HA 0.632 5.188 4.556 -0.000 0.000 0.371 172 H C -1.225 174.216 175.328 0.189 0.000 1.186 172 H CA -0.401 55.717 56.048 0.116 0.000 1.134 172 H CB 1.971 31.790 29.762 0.095 0.000 1.824 172 H HN 0.752 nan 8.280 nan 0.000 0.554 173 Y N 2.603 123.016 120.300 0.190 0.000 2.345 173 Y HA 0.384 4.933 4.550 -0.000 0.000 0.331 173 Y C -1.454 174.571 175.900 0.209 0.000 0.959 173 Y CA -1.023 57.178 58.100 0.168 0.000 1.204 173 Y CB 0.410 38.946 38.460 0.126 0.000 1.135 173 Y HN 0.470 nan 8.280 nan 0.000 0.477 174 L N 6.891 128.089 121.223 -0.042 0.000 2.380 174 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 174 L C -0.694 176.057 176.870 -0.198 0.000 1.138 174 L CA -0.856 53.947 54.840 -0.062 0.000 0.832 174 L CB 0.705 42.768 42.059 0.006 0.000 1.124 174 L HN 0.370 nan 8.230 nan 0.000 0.454 175 V N 2.016 121.893 119.914 -0.062 0.000 2.733 175 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 175 V C -0.457 175.650 176.094 0.023 0.000 1.084 175 V CA -0.725 61.491 62.300 -0.140 0.000 0.905 175 V CB 2.064 33.825 31.823 -0.103 0.000 1.010 175 V HN 0.759 nan 8.190 nan 0.000 0.424 176 E N 3.054 123.238 120.200 -0.027 0.000 2.156 176 E HA 0.551 4.901 4.350 -0.000 0.000 0.279 176 E C -1.810 174.829 176.600 0.066 0.000 0.965 176 E CA -0.524 55.880 56.400 0.007 0.000 0.789 176 E CB 1.138 30.816 29.700 -0.036 0.000 1.098 176 E HN 0.472 nan 8.360 nan 0.000 0.397 177 F N 2.954 122.746 119.950 -0.264 0.000 2.443 177 F HA 0.418 4.945 4.527 -0.000 0.000 0.335 177 F C 0.057 175.722 175.800 -0.225 0.000 1.104 177 F CA -0.803 57.048 58.000 -0.248 0.000 1.013 177 F CB 1.587 40.425 39.000 -0.271 0.000 1.136 177 F HN 0.259 nan 8.300 nan 0.000 0.470 178 K N 2.440 122.796 120.400 -0.073 0.000 2.579 178 K HA 0.578 4.898 4.320 -0.000 0.000 0.250 178 K C -1.150 175.361 176.600 -0.148 0.000 0.952 178 K CA -0.552 55.675 56.287 -0.100 0.000 0.857 178 K CB 1.949 34.390 32.500 -0.098 0.000 1.123 178 K HN 0.515 nan 8.250 nan 0.000 0.433 179 S N 2.389 117.974 115.700 -0.193 0.000 2.568 179 S HA 0.633 5.103 4.470 -0.000 0.000 0.302 179 S C -0.524 173.805 174.600 -0.453 0.000 1.082 179 S CA -0.838 57.153 58.200 -0.348 0.000 1.009 179 S CB 1.164 64.058 63.200 -0.510 0.000 1.069 179 S HN 0.383 nan 8.310 nan 0.000 0.500 180 I N 2.060 122.331 120.570 -0.499 0.000 2.478 180 I HA 0.462 4.632 4.170 -0.000 0.000 0.287 180 I C -1.159 174.736 176.117 -0.369 0.000 1.042 180 I CA -0.383 60.700 61.300 -0.362 0.000 1.067 180 I CB 1.008 38.913 38.000 -0.159 0.000 1.233 180 I HN 0.591 nan 8.210 nan 0.000 0.431 184 K N 0.393 120.755 120.400 -0.065 0.000 2.283 184 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 184 K C 0.522 177.095 176.600 -0.045 0.000 1.048 184 K CA 1.712 57.969 56.287 -0.050 0.000 0.948 184 K CB -0.088 32.370 32.500 -0.070 0.000 0.742 184 K HN 0.653 nan 8.250 nan 0.000 0.458 185 K N 0.382 120.740 120.400 -0.069 0.000 2.443 185 K HA 0.299 4.619 4.320 -0.000 0.000 0.252 185 K C -2.883 173.693 176.600 -0.040 0.000 0.933 185 K CA -2.216 54.043 56.287 -0.046 0.000 0.792 185 K CB 1.716 34.189 32.500 -0.046 0.000 1.185 185 K HN -0.316 nan 8.250 nan 0.000 0.425 186 P HA -0.051 nan 4.420 nan 0.000 0.252 186 P C 0.306 177.636 177.300 0.051 0.000 1.635 186 P CA -0.224 62.907 63.100 0.052 0.000 1.206 186 P CB -0.242 31.487 31.700 0.048 0.000 1.911 187 V N 0.337 120.272 119.914 0.034 0.000 3.403 187 V HA 0.354 4.473 4.120 -0.000 0.000 0.305 187 V C 0.661 176.841 176.094 0.143 0.000 1.060 187 V CA -1.246 61.073 62.300 0.031 0.000 1.053 187 V CB 0.012 31.792 31.823 -0.072 0.000 1.198 187 V HN 0.178 nan 8.190 nan 0.000 0.447 188 Q N 0.365 120.224 119.800 0.098 0.000 2.263 188 Q HA 0.316 4.656 4.340 -0.000 0.000 0.289 188 Q C -0.817 175.269 176.000 0.144 0.000 1.061 188 Q CA 0.342 56.200 55.803 0.092 0.000 0.927 188 Q CB 0.243 29.002 28.738 0.035 0.000 1.154 188 Q HN 0.687 nan 8.270 nan 0.000 0.378 189 L N 6.937 128.187 121.223 0.045 0.000 2.379 189 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 189 L C -1.887 174.927 176.870 -0.094 0.000 1.084 189 L CA -2.110 52.665 54.840 -0.108 0.000 0.802 189 L CB 1.122 43.058 42.059 -0.205 0.000 1.175 189 L HN 0.717 nan 8.230 nan 0.000 0.448 190 P HA 0.310 nan 4.420 nan 0.000 0.284 190 P C -0.405 176.884 177.300 -0.019 0.000 1.292 190 P CA -0.404 62.623 63.100 -0.121 0.000 0.800 190 P CB 0.974 32.511 31.700 -0.272 0.000 1.188 191 G N -1.334 107.496 108.800 0.050 0.000 2.695 191 G HA2 0.228 4.187 3.960 -0.000 0.000 0.213 191 G HA3 0.228 4.187 3.960 -0.000 0.000 0.213 191 G C -1.021 174.044 174.900 0.275 0.000 1.406 191 G CA -0.462 44.726 45.100 0.147 0.000 1.049 191 G HN 0.415 nan 8.290 nan 0.000 0.573 192 Y N 0.961 121.360 120.300 0.165 0.000 2.526 192 Y HA 0.421 4.971 4.550 -0.000 0.000 0.330 192 Y C 0.124 176.186 175.900 0.270 0.000 1.156 192 Y CA 0.452 58.656 58.100 0.172 0.000 1.419 192 Y CB -0.015 38.514 38.460 0.114 0.000 1.250 192 Y HN 0.526 nan 8.280 nan 0.000 0.540 193 Y N 2.329 122.472 120.300 -0.262 0.000 2.818 193 Y HA 0.602 5.152 4.550 -0.000 0.000 0.341 193 Y C -2.405 173.202 175.900 -0.488 0.000 1.283 193 Y CA -1.934 56.075 58.100 -0.153 0.000 1.075 193 Y CB 0.973 39.410 38.460 -0.040 0.000 1.370 193 Y HN 0.373 nan 8.280 nan 0.000 0.448 194 Y N 0.937 121.089 120.300 -0.246 0.000 2.562 194 Y HA 0.680 5.230 4.550 -0.000 0.000 0.343 194 Y C -0.557 175.123 175.900 -0.367 0.000 1.025 194 Y CA -1.144 56.739 58.100 -0.363 0.000 1.082 194 Y CB 2.530 40.891 38.460 -0.166 0.000 1.264 194 Y HN 0.614 nan 8.280 nan 0.000 0.478 195 V N -0.603 119.185 119.914 -0.210 0.000 2.525 195 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 195 V C -1.194 174.812 176.094 -0.146 0.000 1.034 195 V CA -0.919 61.257 62.300 -0.207 0.000 0.863 195 V CB 1.488 33.133 31.823 -0.297 0.000 0.999 195 V HN 0.606 nan 8.190 nan 0.000 0.423 196 D N 3.068 123.394 120.400 -0.125 0.000 2.210 196 D HA 0.721 5.361 4.640 -0.000 0.000 0.249 196 D C -0.085 176.138 176.300 -0.130 0.000 1.078 196 D CA 0.203 54.135 54.000 -0.114 0.000 0.875 196 D CB 2.036 42.781 40.800 -0.092 0.000 1.175 196 D HN 0.742 nan 8.370 nan 0.000 0.440 197 S N 1.197 116.822 115.700 -0.126 0.000 2.564 197 S HA 0.578 5.047 4.470 -0.000 0.000 0.274 197 S C -0.663 173.891 174.600 -0.077 0.000 1.124 197 S CA -0.921 57.204 58.200 -0.126 0.000 0.869 197 S CB 2.597 65.691 63.200 -0.177 0.000 1.105 197 S HN 0.375 nan 8.310 nan 0.000 0.472 198 K N 2.128 122.506 120.400 -0.037 0.000 2.695 198 K HA 0.428 4.747 4.320 -0.000 0.000 0.255 198 K C -2.022 174.633 176.600 0.092 0.000 1.016 198 K CA -0.333 55.980 56.287 0.043 0.000 0.928 198 K CB 0.903 33.455 32.500 0.087 0.000 1.235 198 K HN 0.642 nan 8.250 nan 0.000 0.467 199 L N 4.368 125.659 121.223 0.113 0.000 2.287 199 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 199 L C -1.275 175.765 176.870 0.284 0.000 1.022 199 L CA -0.349 54.599 54.840 0.181 0.000 0.814 199 L CB 0.931 43.079 42.059 0.148 0.000 1.217 199 L HN 0.652 nan 8.230 nan 0.000 0.420 200 D N 5.836 126.425 120.400 0.315 0.000 2.481 200 D HA 0.348 4.988 4.640 -0.000 0.000 0.244 200 D C -0.427 176.057 176.300 0.305 0.000 1.057 200 D CA -0.395 53.786 54.000 0.302 0.000 0.848 200 D CB 2.814 43.773 40.800 0.264 0.000 1.388 200 D HN 0.229 nan 8.370 nan 0.000 0.475 201 I N 2.255 122.993 120.570 0.280 0.000 2.363 201 I HA 0.004 4.174 4.170 -0.000 0.000 0.292 201 I C 1.962 178.193 176.117 0.189 0.000 1.075 201 I CA 0.109 61.561 61.300 0.254 0.000 1.333 201 I CB 0.267 38.420 38.000 0.255 0.000 1.415 201 I HN 0.434 nan 8.210 nan 0.000 0.502 202 T N 1.426 116.076 114.554 0.160 0.000 3.014 202 T HA 0.067 4.417 4.350 -0.000 0.000 0.263 202 T C 0.708 175.433 174.700 0.041 0.000 1.078 202 T CA 0.467 62.626 62.100 0.099 0.000 1.135 202 T CB 0.153 69.079 68.868 0.096 0.000 0.895 202 T HN 0.593 nan 8.240 nan 0.000 0.480 203 S N 0.507 116.223 115.700 0.026 0.000 2.552 203 S HA 0.589 5.059 4.470 -0.000 0.000 0.272 203 S C -1.454 173.095 174.600 -0.085 0.000 1.150 203 S CA -0.789 57.371 58.200 -0.065 0.000 0.849 203 S CB 1.672 64.819 63.200 -0.089 0.000 1.113 203 S HN 1.028 nan 8.310 nan 0.000 0.458 204 H N -0.372 118.538 119.070 -0.267 0.000 3.094 204 H HA 0.625 5.181 4.556 -0.000 0.000 0.335 204 H C -0.990 174.075 175.328 -0.440 0.000 1.254 204 H CA -0.735 55.045 56.048 -0.447 0.000 1.240 204 H CB 0.049 29.381 29.762 -0.718 0.000 1.936 204 H HN 0.755 nan 8.280 nan 0.000 0.536 205 N N 1.018 119.516 118.700 -0.337 0.000 2.379 205 N HA 0.048 4.788 4.740 -0.000 0.000 0.260 205 N C 1.057 176.443 175.510 -0.206 0.000 1.254 205 N CA -0.260 52.620 53.050 -0.283 0.000 0.958 205 N CB 0.572 38.947 38.487 -0.187 0.000 1.208 205 N HN 0.882 nan 8.380 nan 0.000 0.532 206 E N -0.156 119.953 120.200 -0.152 0.000 2.086 206 E HA -0.282 4.068 4.350 -0.000 0.000 0.200 206 E C 0.055 176.652 176.600 -0.005 0.000 1.012 206 E CA 2.103 58.465 56.400 -0.062 0.000 0.812 206 E CB -0.308 29.365 29.700 -0.045 0.000 0.743 206 E HN 0.822 nan 8.360 nan 0.000 0.453 207 D N -1.993 118.395 120.400 -0.019 0.000 2.342 207 D HA -0.094 4.546 4.640 -0.000 0.000 0.221 207 D C -0.095 176.274 176.300 0.115 0.000 1.101 207 D CA -0.341 53.691 54.000 0.052 0.000 0.837 207 D CB -0.763 40.044 40.800 0.012 0.000 0.938 207 D HN 0.249 nan 8.370 nan 0.000 0.508 208 Y N -0.179 120.065 120.300 -0.094 0.000 3.929 208 Y HA -0.298 4.252 4.550 -0.000 0.000 0.225 208 Y C 1.578 177.356 175.900 -0.203 0.000 1.200 208 Y CA 0.968 58.934 58.100 -0.224 0.000 1.791 208 Y CB -2.610 35.724 38.460 -0.211 0.000 1.561 208 Y HN 0.323 nan 8.280 nan 0.000 0.657 209 T N -3.131 111.381 114.554 -0.069 0.000 3.065 209 T HA 0.358 4.708 4.350 -0.000 0.000 0.252 209 T C 0.466 175.113 174.700 -0.088 0.000 1.099 209 T CA 0.543 62.624 62.100 -0.032 0.000 1.063 209 T CB 0.546 69.408 68.868 -0.009 0.000 0.948 209 T HN 0.300 nan 8.240 nan 0.000 0.506 210 I N 1.617 122.076 120.570 -0.184 0.000 2.478 210 I HA 0.584 4.754 4.170 -0.000 0.000 0.287 210 I C -1.360 174.571 176.117 -0.310 0.000 1.042 210 I CA -1.225 59.957 61.300 -0.197 0.000 1.067 210 I CB 2.543 40.459 38.000 -0.139 0.000 1.233 210 I HN -0.108 nan 8.210 nan 0.000 0.431 211 V N 4.747 124.456 119.914 -0.342 0.000 2.932 211 V HA 0.458 4.578 4.120 -0.000 0.000 0.307 211 V C -0.795 175.190 176.094 -0.182 0.000 1.147 211 V CA -0.700 61.364 62.300 -0.393 0.000 0.951 211 V CB 2.535 33.784 31.823 -0.958 0.000 1.031 211 V HN 0.669 nan 8.190 nan 0.000 0.426 212 E N 1.935 122.084 120.200 -0.085 0.000 2.238 212 E HA 0.712 5.062 4.350 -0.000 0.000 0.267 212 E C -1.239 175.428 176.600 0.110 0.000 0.887 212 E CA -0.671 55.738 56.400 0.015 0.000 0.769 212 E CB 2.510 32.215 29.700 0.008 0.000 1.187 212 E HN 0.707 nan 8.360 nan 0.000 0.416 213 Q N 1.253 121.160 119.800 0.180 0.000 2.484 213 Q HA 0.498 4.838 4.340 -0.000 0.000 0.285 213 Q C -1.562 174.610 176.000 0.287 0.000 1.097 213 Q CA -1.099 54.862 55.803 0.263 0.000 0.802 213 Q CB 2.652 31.597 28.738 0.344 0.000 1.444 213 Q HN 0.563 nan 8.270 nan 0.000 0.429 214 Y N 0.173 120.575 120.300 0.171 0.000 2.406 214 Y HA 0.431 4.981 4.550 -0.000 0.000 0.340 214 Y C -1.457 174.535 175.900 0.153 0.000 0.975 214 Y CA -0.467 57.724 58.100 0.151 0.000 1.056 214 Y CB 1.922 40.461 38.460 0.132 0.000 1.210 214 Y HN 0.693 nan 8.280 nan 0.000 0.448 215 E N 6.420 126.254 120.200 -0.609 0.000 2.272 215 E HA 0.397 4.747 4.350 -0.000 0.000 0.269 215 E C -1.681 174.568 176.600 -0.584 0.000 0.877 215 E CA -1.108 55.057 56.400 -0.391 0.000 0.755 215 E CB 1.649 31.253 29.700 -0.160 0.000 1.192 215 E HN 0.812 nan 8.360 nan 0.000 0.422 216 R N 2.650 122.980 120.500 -0.282 0.000 2.437 216 R HA 0.439 4.779 4.340 -0.000 0.000 0.310 216 R C -1.563 174.623 176.300 -0.191 0.000 0.955 216 R CA -0.226 55.735 56.100 -0.232 0.000 0.851 216 R CB 1.955 32.265 30.300 0.017 0.000 1.161 216 R HN 0.499 nan 8.270 nan 0.000 0.446 217 T N 3.008 117.422 114.554 -0.233 0.000 3.105 217 T HA 0.355 4.705 4.350 -0.000 0.000 0.321 217 T C -1.855 172.732 174.700 -0.188 0.000 1.135 217 T CA -0.607 61.382 62.100 -0.184 0.000 1.053 217 T CB 1.196 69.962 68.868 -0.170 0.000 1.133 217 T HN 0.739 nan 8.240 nan 0.000 0.463 218 E N 1.970 122.062 120.200 -0.179 0.000 2.321 218 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 218 E C -0.319 176.151 176.600 -0.217 0.000 0.902 218 E CA -1.308 54.978 56.400 -0.191 0.000 0.758 218 E CB 1.998 31.620 29.700 -0.130 0.000 1.213 218 E HN 0.719 nan 8.360 nan 0.000 0.426 219 G N 1.863 110.455 108.800 -0.347 0.000 2.448 219 G HA2 0.681 4.641 3.960 -0.000 0.000 0.285 219 G HA3 0.681 4.641 3.960 -0.000 0.000 0.285 219 G C -0.373 174.471 174.900 -0.095 0.000 1.176 219 G CA -0.338 44.615 45.100 -0.246 0.000 0.852 219 G HN 0.584 nan 8.290 nan 0.000 0.530 220 R N -0.308 120.235 120.500 0.073 0.000 2.774 220 R HA 0.312 4.652 4.340 -0.000 0.000 0.279 220 R C -1.278 175.091 176.300 0.115 0.000 1.022 220 R CA -1.046 55.063 56.100 0.014 0.000 0.855 220 R CB 0.730 31.040 30.300 0.017 0.000 1.279 220 R HN 0.488 nan 8.270 nan 0.000 0.485 221 H N 0.426 119.615 119.070 0.199 0.000 2.546 221 H HA 0.151 4.707 4.556 -0.000 0.000 0.365 221 H C -0.131 175.330 175.328 0.221 0.000 1.220 221 H CA -0.138 56.066 56.048 0.259 0.000 1.386 221 H CB 0.639 30.517 29.762 0.194 0.000 1.510 221 H HN 0.423 nan 8.280 nan 0.000 0.591 222 H N 1.692 120.965 119.070 0.339 0.000 2.948 222 H HA -0.108 4.448 4.556 -0.000 0.000 0.351 222 H C 0.712 176.057 175.328 0.029 0.000 1.079 222 H CA -0.366 55.708 56.048 0.043 0.000 1.407 222 H CB 0.922 30.730 29.762 0.075 0.000 1.373 222 H HN 0.294 nan 8.280 nan 0.000 0.605 223 L N 4.467 125.443 121.223 -0.412 0.000 2.131 223 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 223 L C 1.868 178.946 176.870 0.346 0.000 1.092 223 L CA 1.229 56.019 54.840 -0.083 0.000 0.759 223 L CB -0.944 40.979 42.059 -0.227 0.000 0.903 223 L HN 0.558 nan 8.230 nan 0.000 0.435 224 F N -1.002 119.169 119.950 0.368 0.000 2.773 224 F HA 0.158 4.685 4.527 -0.000 0.000 0.304 224 F C 1.214 177.101 175.800 0.146 0.000 1.129 224 F CA -0.649 57.490 58.000 0.233 0.000 1.378 224 F CB -1.102 38.021 39.000 0.205 0.000 1.095 224 F HN -0.088 nan 8.300 nan 0.000 0.565 225 L N 0.000 121.426 121.223 0.339 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 225 L CA 0.000 54.938 54.840 0.164 0.000 0.813 225 L CB 0.000 42.135 42.059 0.127 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502