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 1l9w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVKNLI IGEGMPKIIV SLMGRDINSV KAEALAYREA TFDILEWRVD DATA SEQUENCE HFMDIASTQS VLTAARVIRD AMPDIPLLFT FRSAKEGGEQ TITTQHYLTL DATA SEQUENCE NRAAIDSGLV DMIDLELFTG DADVKATVDY AHAHNVYVVM SNHDFHQTPS DATA SEQUENCE AEEMVSRLRK MQALGADIPK IAVMPQSKHD VLTLLTATLE MQQHYADRPV DATA SEQUENCE ITMSMAKEGV ISRLAGEVFG SAATFGAVKQ ASAPGQIAVN DLRSVLMILH DATA SEQUENCE NA 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.282 121.689 120.400 0.011 0.000 2.400 2 K HA 0.793 5.113 4.320 0.000 0.000 0.246 2 K C -1.084 175.513 176.600 -0.004 0.000 0.995 2 K CA 0.067 56.358 56.287 0.006 0.000 0.840 2 K CB 2.515 35.023 32.500 0.013 0.000 1.293 2 K HN 0.850 nan 8.250 nan 0.000 0.445 3 T N -1.445 113.100 114.554 -0.015 0.000 2.942 3 T HA 0.604 4.954 4.350 0.000 0.000 0.289 3 T C -0.878 173.786 174.700 -0.060 0.000 1.044 3 T CA -0.781 61.298 62.100 -0.034 0.000 1.023 3 T CB 1.561 70.409 68.868 -0.033 0.000 1.123 3 T HN 0.268 nan 8.240 nan 0.000 0.512 4 V N 1.735 121.583 119.914 -0.111 0.000 2.577 4 V HA 0.600 4.720 4.120 0.000 0.000 0.303 4 V C -0.316 175.631 176.094 -0.246 0.000 1.042 4 V CA -0.658 61.502 62.300 -0.233 0.000 0.872 4 V CB 2.196 33.831 31.823 -0.314 0.000 0.998 4 V HN 1.210 nan 8.190 nan 0.000 0.423 5 T N 4.094 118.489 114.554 -0.265 0.000 2.829 5 T HA 0.751 5.101 4.350 0.000 0.000 0.280 5 T C -0.704 173.887 174.700 -0.182 0.000 0.999 5 T CA -0.563 61.440 62.100 -0.162 0.000 0.983 5 T CB 1.867 70.701 68.868 -0.057 0.000 0.968 5 T HN 0.345 nan 8.240 nan 0.000 0.446 6 V N 4.047 123.896 119.914 -0.108 0.000 2.686 6 V HA 0.502 4.622 4.120 0.000 0.000 0.306 6 V C 0.253 176.352 176.094 0.008 0.000 1.065 6 V CA -0.925 61.365 62.300 -0.016 0.000 0.894 6 V CB 1.769 33.581 31.823 -0.019 0.000 1.004 6 V HN 0.912 nan 8.190 nan 0.000 0.424 7 K N 2.586 123.008 120.400 0.037 0.000 1.882 7 K HA -0.237 4.083 4.320 0.000 0.000 0.199 7 K C 0.207 176.810 176.600 0.004 0.000 1.562 7 K CA 1.433 57.734 56.287 0.023 0.000 0.515 7 K CB -0.705 31.807 32.500 0.021 0.000 0.682 7 K HN 0.726 nan 8.250 nan 0.000 0.843 8 N N 1.423 120.118 118.700 -0.008 0.000 2.455 8 N HA 0.174 4.914 4.740 0.000 0.000 0.258 8 N C -0.506 174.987 175.510 -0.027 0.000 1.158 8 N CA 0.028 53.068 53.050 -0.017 0.000 0.893 8 N CB -0.259 38.217 38.487 -0.019 0.000 1.173 8 N HN 0.182 nan 8.380 nan 0.000 0.503 9 L N 0.368 121.572 121.223 -0.032 0.000 2.330 9 L HA 0.618 4.958 4.340 0.000 0.000 0.271 9 L C -0.828 176.010 176.870 -0.053 0.000 1.013 9 L CA -0.754 54.060 54.840 -0.043 0.000 0.816 9 L CB 1.641 43.674 42.059 -0.043 0.000 1.287 9 L HN -0.094 nan 8.230 nan 0.000 0.435 10 I N 3.847 124.384 120.570 -0.055 0.000 2.418 10 I HA 0.428 4.598 4.170 0.000 0.000 0.287 10 I C -0.730 175.349 176.117 -0.064 0.000 1.008 10 I CA 0.035 61.298 61.300 -0.061 0.000 1.104 10 I CB 1.609 39.582 38.000 -0.045 0.000 1.264 10 I HN 0.387 nan 8.210 nan 0.000 0.438 11 I N 5.967 126.491 120.570 -0.077 0.000 2.336 11 I HA 0.554 4.724 4.170 0.000 0.000 0.292 11 I C 1.007 177.093 176.117 -0.051 0.000 0.991 11 I CA -0.107 61.154 61.300 -0.067 0.000 1.227 11 I CB 1.310 39.265 38.000 -0.075 0.000 1.366 11 I HN 0.844 nan 8.210 nan 0.000 0.466 12 G N 4.315 113.093 108.800 -0.036 0.000 2.184 12 G HA2 -0.174 3.786 3.960 0.000 0.000 0.206 12 G HA3 -0.174 3.786 3.960 0.000 0.000 0.206 12 G C -0.160 174.729 174.900 -0.018 0.000 0.995 12 G CA -0.050 45.036 45.100 -0.022 0.000 0.651 12 G HN 0.760 nan 8.290 nan 0.000 0.511 13 E N -0.416 119.769 120.200 -0.024 0.000 2.321 13 E HA 0.555 4.905 4.350 0.000 0.000 0.278 13 E C 0.470 177.054 176.600 -0.026 0.000 0.902 13 E CA 0.165 56.554 56.400 -0.017 0.000 0.758 13 E CB 1.725 31.417 29.700 -0.014 0.000 1.213 13 E HN 1.791 nan 8.360 nan 0.000 0.426 14 G N 3.018 111.811 108.800 -0.012 0.000 2.508 14 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 14 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 14 G C -0.371 174.481 174.900 -0.081 0.000 1.287 14 G CA -0.245 44.836 45.100 -0.032 0.000 0.916 14 G HN 0.731 nan 8.290 nan 0.000 0.574 15 M N 2.097 121.553 119.600 -0.240 0.000 2.238 15 M HA 0.442 4.922 4.480 0.000 0.000 0.347 15 M C -1.816 174.410 176.300 -0.123 0.000 1.173 15 M CA -1.235 53.924 55.300 -0.235 0.000 1.147 15 M CB 0.744 33.082 32.600 -0.437 0.000 1.547 15 M HN 0.368 nan 8.290 nan 0.000 0.455 16 P HA -0.034 nan 4.420 nan 0.000 0.264 16 P C -1.352 175.912 177.300 -0.060 0.000 1.183 16 P CA 0.359 63.430 63.100 -0.048 0.000 0.763 16 P CB 0.195 31.881 31.700 -0.023 0.000 0.807 17 K N 3.084 123.450 120.400 -0.057 0.000 2.144 17 K HA 0.394 4.714 4.320 0.000 0.000 0.270 17 K C 0.344 176.901 176.600 -0.071 0.000 1.005 17 K CA -0.528 55.722 56.287 -0.061 0.000 0.932 17 K CB 0.878 33.344 32.500 -0.058 0.000 1.021 17 K HN 0.443 nan 8.250 nan 0.000 0.462 18 I N 3.963 124.504 120.570 -0.049 0.000 2.325 18 I HA 0.260 4.430 4.170 0.000 0.000 0.291 18 I C 0.251 176.321 176.117 -0.078 0.000 1.019 18 I CA -0.505 60.762 61.300 -0.055 0.000 1.302 18 I CB 0.551 38.558 38.000 0.011 0.000 1.401 18 I HN 0.260 nan 8.210 nan 0.000 0.485 19 I N 7.181 127.583 120.570 -0.279 0.000 2.412 19 I HA 0.446 4.616 4.170 0.000 0.000 0.296 19 I C -0.256 175.651 176.117 -0.350 0.000 0.987 19 I CA -0.910 60.141 61.300 -0.414 0.000 1.180 19 I CB 1.846 39.251 38.000 -0.992 0.000 1.340 19 I HN 0.291 nan 8.210 nan 0.000 0.455 20 V N 1.475 121.220 119.914 -0.281 0.000 2.823 20 V HA 0.601 4.721 4.120 0.000 0.000 0.312 20 V C -0.274 175.798 176.094 -0.037 0.000 1.072 20 V CA -0.488 61.685 62.300 -0.211 0.000 0.937 20 V CB 1.736 33.253 31.823 -0.511 0.000 1.013 20 V HN 0.676 nan 8.190 nan 0.000 0.430 21 S N 3.925 119.697 115.700 0.120 0.000 2.442 21 S HA 0.660 5.130 4.470 0.000 0.000 0.297 21 S C -0.483 174.186 174.600 0.114 0.000 1.131 21 S CA -0.442 57.840 58.200 0.138 0.000 1.092 21 S CB 1.164 64.448 63.200 0.140 0.000 0.998 21 S HN 0.895 nan 8.310 nan 0.000 0.478 22 L N 4.578 125.803 121.223 0.003 0.000 2.289 22 L HA 0.631 4.971 4.340 0.000 0.000 0.285 22 L C -1.081 175.762 176.870 -0.045 0.000 1.049 22 L CA -0.430 54.269 54.840 -0.236 0.000 0.804 22 L CB 0.726 42.497 42.059 -0.481 0.000 1.195 22 L HN 0.654 nan 8.230 nan 0.000 0.428 23 M N 5.045 124.581 119.600 -0.108 0.000 2.151 23 M HA 0.548 5.028 4.480 0.000 0.000 0.290 23 M C -0.333 175.967 176.300 0.000 0.000 0.965 23 M CA -0.278 54.959 55.300 -0.105 0.000 0.930 23 M CB 1.985 34.329 32.600 -0.427 0.000 1.560 23 M HN 0.666 nan 8.290 nan 0.000 0.438 24 G N 1.376 110.273 108.800 0.162 0.000 2.659 24 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 24 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 24 G C -0.299 174.780 174.900 0.298 0.000 1.369 24 G CA -0.540 44.661 45.100 0.168 0.000 0.937 24 G HN 0.710 nan 8.290 nan 0.000 0.485 25 R N -0.622 120.001 120.500 0.205 0.000 2.127 25 R HA 0.194 4.534 4.340 0.000 0.000 0.217 25 R C 0.397 176.725 176.300 0.047 0.000 1.074 25 R CA 1.700 57.886 56.100 0.142 0.000 0.991 25 R CB 0.203 30.541 30.300 0.064 0.000 0.895 25 R HN 0.784 nan 8.270 nan 0.000 0.450 26 D N -3.000 117.464 120.400 0.106 0.000 2.812 26 D HA 0.126 4.766 4.640 0.000 0.000 0.318 26 D C 0.639 177.093 176.300 0.256 0.000 1.234 26 D CA -0.729 53.268 54.000 -0.005 0.000 0.989 26 D CB -0.076 40.693 40.800 -0.051 0.000 1.442 26 D HN -0.190 nan 8.370 nan 0.000 0.537 27 I N -0.358 120.346 120.570 0.223 0.000 2.202 27 I HA -0.185 3.985 4.170 0.000 0.000 0.242 27 I C 1.537 177.717 176.117 0.105 0.000 1.091 27 I CA 0.961 62.395 61.300 0.223 0.000 1.368 27 I CB -0.392 37.713 38.000 0.175 0.000 1.058 27 I HN 0.299 nan 8.210 nan 0.000 0.410 28 N N 0.247 118.990 118.700 0.072 0.000 2.244 28 N HA -0.129 4.611 4.740 0.000 0.000 0.183 28 N C 1.997 177.528 175.510 0.036 0.000 1.016 28 N CA 1.058 54.132 53.050 0.040 0.000 0.866 28 N CB -0.228 38.278 38.487 0.031 0.000 0.980 28 N HN 0.156 nan 8.380 nan 0.000 0.430 29 S N -0.144 115.589 115.700 0.056 0.000 2.355 29 S HA -0.011 4.459 4.470 0.000 0.000 0.222 29 S C 2.094 176.705 174.600 0.019 0.000 1.031 29 S CA 0.548 58.778 58.200 0.050 0.000 0.993 29 S CB -0.096 63.155 63.200 0.086 0.000 0.859 29 S HN 0.054 nan 8.310 nan 0.000 0.453 30 V N 2.062 121.991 119.914 0.025 0.000 2.343 30 V HA -0.188 3.932 4.120 0.000 0.000 0.247 30 V C 2.361 178.381 176.094 -0.122 0.000 1.051 30 V CA 2.095 64.343 62.300 -0.087 0.000 1.036 30 V CB -0.552 31.177 31.823 -0.157 0.000 0.654 30 V HN 0.484 nan 8.190 nan 0.000 0.451 31 K N 0.611 120.972 120.400 -0.065 0.000 2.002 31 K HA -0.162 4.158 4.320 0.000 0.000 0.209 31 K C 2.179 178.757 176.600 -0.036 0.000 1.048 31 K CA 1.727 57.982 56.287 -0.054 0.000 0.930 31 K CB -0.453 32.031 32.500 -0.027 0.000 0.714 31 K HN 0.362 nan 8.250 nan 0.000 0.438 32 A N 1.469 124.280 122.820 -0.015 0.000 1.908 32 A HA -0.172 4.148 4.320 0.000 0.000 0.218 32 A C 1.958 179.543 177.584 0.001 0.000 1.181 32 A CA 1.733 53.771 52.037 0.002 0.000 0.627 32 A CB -0.518 18.491 19.000 0.015 0.000 0.818 32 A HN 0.440 nan 8.150 nan 0.000 0.445 33 E N -0.081 120.095 120.200 -0.040 0.000 2.106 33 E HA -0.104 4.246 4.350 0.000 0.000 0.192 33 E C 2.312 178.845 176.600 -0.111 0.000 0.984 33 E CA 1.140 57.490 56.400 -0.082 0.000 0.806 33 E CB -0.567 29.000 29.700 -0.222 0.000 0.750 33 E HN 0.594 nan 8.360 nan 0.000 0.458 34 A N 1.249 123.992 122.820 -0.129 0.000 1.933 34 A HA -0.118 4.202 4.320 0.000 0.000 0.218 34 A C 2.365 179.967 177.584 0.030 0.000 1.175 34 A CA 0.943 52.930 52.037 -0.083 0.000 0.628 34 A CB -0.630 18.301 19.000 -0.114 0.000 0.814 34 A HN 0.162 nan 8.150 nan 0.000 0.444 35 L N -0.972 120.269 121.223 0.030 0.000 2.056 35 L HA -0.164 4.176 4.340 0.000 0.000 0.207 35 L C 3.057 179.985 176.870 0.097 0.000 1.078 35 L CA 1.058 55.930 54.840 0.053 0.000 0.749 35 L CB -0.493 41.586 42.059 0.034 0.000 0.901 35 L HN 0.440 nan 8.230 nan 0.000 0.433 36 A N -1.031 121.868 122.820 0.132 0.000 1.929 36 A HA -0.188 4.132 4.320 0.000 0.000 0.216 36 A C 2.007 179.740 177.584 0.249 0.000 1.176 36 A CA 1.015 53.150 52.037 0.164 0.000 0.628 36 A CB -0.670 18.428 19.000 0.164 0.000 0.816 36 A HN 0.320 nan 8.150 nan 0.000 0.444 37 Y N 0.209 120.550 120.300 0.069 0.000 2.333 37 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 37 Y C 2.446 178.484 175.900 0.231 0.000 1.144 37 Y CA 0.983 59.172 58.100 0.149 0.000 1.228 37 Y CB -0.499 38.033 38.460 0.119 0.000 0.985 37 Y HN 0.275 nan 8.280 nan 0.000 0.542 38 R N 0.130 120.790 120.500 0.266 0.000 2.159 38 R HA -0.148 4.192 4.340 0.000 0.000 0.237 38 R C 1.338 177.684 176.300 0.076 0.000 1.131 38 R CA 1.377 57.560 56.100 0.139 0.000 0.982 38 R CB -0.081 30.267 30.300 0.079 0.000 0.868 38 R HN 0.353 nan 8.270 nan 0.000 0.453 39 E N -0.373 119.878 120.200 0.085 0.000 2.479 39 E HA 0.123 4.473 4.350 0.000 0.000 0.193 39 E C 0.176 176.796 176.600 0.032 0.000 1.049 39 E CA 0.096 56.519 56.400 0.039 0.000 0.870 39 E CB 0.623 30.343 29.700 0.033 0.000 0.944 39 E HN 0.235 nan 8.360 nan 0.000 0.492 40 A N 0.661 123.527 122.820 0.077 0.000 2.261 40 A HA 0.576 4.896 4.320 0.000 0.000 0.323 40 A C -0.036 177.575 177.584 0.045 0.000 1.107 40 A CA -0.340 51.751 52.037 0.089 0.000 0.883 40 A CB 1.006 20.068 19.000 0.103 0.000 1.251 40 A HN -0.038 nan 8.150 nan 0.000 0.502 41 T N 1.418 116.004 114.554 0.054 0.000 2.809 41 T HA 0.621 4.971 4.350 0.000 0.000 0.296 41 T C -1.086 173.621 174.700 0.011 0.000 1.015 41 T CA 0.085 62.130 62.100 -0.090 0.000 0.954 41 T CB -0.308 68.528 68.868 -0.053 0.000 0.950 41 T HN 0.658 nan 8.240 nan 0.000 0.450 42 F N 0.258 120.182 119.950 -0.044 0.000 2.741 42 F HA 0.614 5.141 4.527 -0.000 0.000 0.313 42 F C -0.007 175.765 175.800 -0.046 0.000 1.153 42 F CA -1.235 56.734 58.000 -0.051 0.000 0.931 42 F CB 0.743 39.710 39.000 -0.054 0.000 1.335 42 F HN 0.198 nan 8.300 nan 0.000 0.460 43 D N 0.652 121.146 120.400 0.156 0.000 2.259 43 D HA 0.248 4.888 4.640 0.000 0.000 0.216 43 D C 0.332 176.703 176.300 0.119 0.000 0.961 43 D CA 1.461 55.483 54.000 0.037 0.000 0.878 43 D CB 0.930 41.731 40.800 0.001 0.000 1.009 43 D HN 0.339 nan 8.370 nan 0.000 0.490 44 I N 1.308 122.019 120.570 0.235 0.000 2.545 44 I HA 0.257 4.427 4.170 0.000 0.000 0.292 44 I C -0.734 175.542 176.117 0.266 0.000 1.040 44 I CA -0.761 60.653 61.300 0.189 0.000 1.068 44 I CB 3.211 41.238 38.000 0.045 0.000 1.251 44 I HN -0.180 nan 8.210 nan 0.000 0.424 45 L N 5.954 127.340 121.223 0.272 0.000 2.272 45 L HA 0.464 4.804 4.340 0.000 0.000 0.289 45 L C -0.216 176.731 176.870 0.129 0.000 1.032 45 L CA -0.237 54.708 54.840 0.175 0.000 0.810 45 L CB 1.184 43.410 42.059 0.278 0.000 1.205 45 L HN 0.677 nan 8.230 nan 0.000 0.422 46 E N 5.008 125.265 120.200 0.096 0.000 2.134 46 E HA 0.104 4.454 4.350 0.000 0.000 0.278 46 E C -1.674 175.034 176.600 0.179 0.000 0.959 46 E CA -0.805 55.687 56.400 0.153 0.000 0.783 46 E CB 0.890 30.712 29.700 0.203 0.000 1.095 46 E HN 0.581 nan 8.360 nan 0.000 0.399 47 W N 6.323 127.596 121.300 -0.045 0.000 2.335 47 W HA 0.274 4.934 4.660 -0.000 0.000 0.307 47 W C -0.663 175.749 176.519 -0.178 0.000 1.117 47 W CA -1.223 56.044 57.345 -0.129 0.000 1.228 47 W CB 0.795 30.169 29.460 -0.144 0.000 1.240 47 W HN 0.432 nan 8.180 nan 0.000 0.468 48 R N 6.037 126.427 120.500 -0.182 0.000 2.419 48 R HA 0.097 4.437 4.340 0.000 0.000 0.305 48 R C 0.825 176.725 176.300 -0.668 0.000 1.242 48 R CA -0.093 55.808 56.100 -0.331 0.000 1.105 48 R CB 0.165 30.392 30.300 -0.121 0.000 1.116 48 R HN 0.559 nan 8.270 nan 0.000 0.523 49 V N 1.782 121.045 119.914 -1.084 0.000 2.594 49 V HA -0.232 3.888 4.120 0.000 0.000 0.253 49 V C 1.943 177.743 176.094 -0.489 0.000 1.069 49 V CA 2.032 63.630 62.300 -1.168 0.000 1.082 49 V CB -0.431 30.572 31.823 -1.367 0.000 0.680 49 V HN 0.632 nan 8.190 nan 0.000 0.469 50 D N -0.875 119.148 120.400 -0.630 0.000 2.310 50 D HA -0.222 4.418 4.640 0.000 0.000 0.212 50 D C 1.654 177.762 176.300 -0.319 0.000 0.965 50 D CA 1.121 54.680 54.000 -0.735 0.000 0.879 50 D CB -0.437 39.641 40.800 -1.204 0.000 0.921 50 D HN 0.569 nan 8.370 nan 0.000 0.510 51 H N -0.979 117.967 119.070 -0.206 0.000 2.544 51 H HA 0.057 4.613 4.556 0.000 0.000 0.269 51 H C 0.048 175.431 175.328 0.092 0.000 0.970 51 H CA -0.214 55.800 56.048 -0.055 0.000 1.219 51 H CB 0.103 29.848 29.762 -0.029 0.000 1.421 51 H HN 0.090 nan 8.280 nan 0.000 0.555 52 F N 1.572 121.561 119.950 0.065 0.000 2.504 52 F HA -0.016 4.511 4.527 0.000 0.000 0.369 52 F C 1.384 177.246 175.800 0.103 0.000 1.082 52 F CA 0.030 58.109 58.000 0.131 0.000 1.216 52 F CB 0.671 39.779 39.000 0.182 0.000 1.108 52 F HN -0.090 nan 8.300 nan 0.000 0.554 53 M N 2.684 122.140 119.600 -0.240 0.000 2.419 53 M HA -0.075 4.405 4.480 0.000 0.000 0.264 53 M C 0.475 176.627 176.300 -0.247 0.000 1.082 53 M CA 0.913 56.097 55.300 -0.192 0.000 1.119 53 M CB -0.057 32.440 32.600 -0.171 0.000 1.398 53 M HN 0.419 nan 8.290 nan 0.000 0.453 54 D N 1.134 121.193 120.400 -0.568 0.000 2.690 54 D HA 0.115 4.755 4.640 0.000 0.000 0.236 54 D C 1.310 177.712 176.300 0.170 0.000 1.218 54 D CA 0.227 54.090 54.000 -0.230 0.000 0.829 54 D CB -0.248 40.358 40.800 -0.324 0.000 1.009 54 D HN 0.505 nan 8.370 nan 0.000 0.482 55 I N -2.673 118.049 120.570 0.254 0.000 3.001 55 I HA 0.021 4.191 4.170 0.000 0.000 0.268 55 I C 1.903 178.257 176.117 0.395 0.000 1.267 55 I CA 0.358 61.888 61.300 0.383 0.000 1.472 55 I CB -0.092 38.120 38.000 0.354 0.000 1.089 55 I HN -0.109 nan 8.210 nan 0.000 0.468 56 A N 0.644 123.603 122.820 0.232 0.000 2.238 56 A HA 0.126 4.446 4.320 0.000 0.000 0.208 56 A C 1.354 179.011 177.584 0.122 0.000 1.177 56 A CA 0.517 52.621 52.037 0.111 0.000 0.804 56 A CB -0.264 18.716 19.000 -0.033 0.000 0.823 56 A HN 0.438 nan 8.150 nan 0.000 0.482 57 S N -1.018 114.790 115.700 0.180 0.000 2.474 57 S HA 0.361 4.831 4.470 0.000 0.000 0.321 57 S C 0.978 175.705 174.600 0.213 0.000 1.080 57 S CA -0.027 58.269 58.200 0.160 0.000 1.106 57 S CB 0.864 64.145 63.200 0.134 0.000 0.984 57 S HN 0.276 nan 8.310 nan 0.000 0.464 58 T N 4.211 118.866 114.554 0.169 0.000 2.746 58 T HA -0.147 4.203 4.350 0.000 0.000 0.267 58 T C 1.778 176.566 174.700 0.147 0.000 1.039 58 T CA 1.804 63.995 62.100 0.152 0.000 1.142 58 T CB -0.296 68.631 68.868 0.099 0.000 0.866 58 T HN 0.807 nan 8.240 nan 0.000 0.444 59 Q N 0.507 120.384 119.800 0.127 0.000 2.030 59 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 59 Q C 2.472 178.568 176.000 0.161 0.000 0.986 59 Q CA 1.826 57.698 55.803 0.115 0.000 0.843 59 Q CB -0.149 28.643 28.738 0.090 0.000 0.904 59 Q HN 0.403 nan 8.270 nan 0.000 0.420 60 S N -0.333 115.498 115.700 0.218 0.000 2.356 60 S HA -0.126 4.344 4.470 0.000 0.000 0.223 60 S C 1.997 176.845 174.600 0.414 0.000 1.032 60 S CA 1.219 59.620 58.200 0.335 0.000 1.005 60 S CB -0.299 63.126 63.200 0.376 0.000 0.867 60 S HN 0.256 nan 8.310 nan 0.000 0.449 61 V N 2.438 122.600 119.914 0.414 0.000 2.255 61 V HA -0.197 3.923 4.120 0.000 0.000 0.247 61 V C 2.174 178.427 176.094 0.265 0.000 1.051 61 V CA 1.720 64.227 62.300 0.346 0.000 1.018 61 V CB -0.760 31.276 31.823 0.354 0.000 0.641 61 V HN 0.440 nan 8.190 nan 0.000 0.445 62 L N -0.516 120.820 121.223 0.188 0.000 2.201 62 L HA -0.134 4.206 4.340 0.000 0.000 0.212 62 L C 2.534 179.439 176.870 0.058 0.000 1.105 62 L CA 1.622 56.531 54.840 0.115 0.000 0.775 62 L CB -1.017 41.088 42.059 0.076 0.000 0.913 62 L HN 0.378 nan 8.230 nan 0.000 0.440 63 T N 0.070 114.665 114.554 0.069 0.000 2.777 63 T HA -0.120 4.230 4.350 0.000 0.000 0.266 63 T C 2.096 176.766 174.700 -0.051 0.000 1.040 63 T CA 1.265 63.383 62.100 0.031 0.000 1.141 63 T CB -0.158 68.754 68.868 0.073 0.000 0.868 63 T HN 0.439 nan 8.240 nan 0.000 0.444 64 A N 1.532 124.289 122.820 -0.106 0.000 1.902 64 A HA 0.180 4.500 4.320 0.000 0.000 0.217 64 A C 2.648 179.864 177.584 -0.613 0.000 1.181 64 A CA 1.756 53.556 52.037 -0.395 0.000 0.623 64 A CB -1.094 17.493 19.000 -0.689 0.000 0.818 64 A HN 0.499 nan 8.150 nan 0.000 0.443 65 A N -0.738 121.814 122.820 -0.447 0.000 1.933 65 A HA -0.154 4.166 4.320 0.000 0.000 0.218 65 A C 2.281 179.773 177.584 -0.153 0.000 1.175 65 A CA 1.599 53.481 52.037 -0.258 0.000 0.628 65 A CB -0.459 18.615 19.000 0.122 0.000 0.814 65 A HN 0.416 nan 8.150 nan 0.000 0.444 66 R N -0.090 120.347 120.500 -0.105 0.000 2.119 66 R HA -0.030 4.310 4.340 0.000 0.000 0.222 66 R C 1.903 178.150 176.300 -0.088 0.000 1.088 66 R CA 1.481 57.541 56.100 -0.067 0.000 0.984 66 R CB -0.501 29.780 30.300 -0.032 0.000 0.884 66 R HN 0.358 nan 8.270 nan 0.000 0.447 67 V N 1.450 121.288 119.914 -0.126 0.000 2.295 67 V HA -0.253 3.868 4.120 0.000 0.000 0.246 67 V C 2.475 178.486 176.094 -0.139 0.000 1.049 67 V CA 1.732 63.961 62.300 -0.119 0.000 1.024 67 V CB -0.367 31.375 31.823 -0.134 0.000 0.648 67 V HN 0.241 nan 8.190 nan 0.000 0.447 68 I N 0.092 120.533 120.570 -0.215 0.000 2.127 68 I HA -0.299 3.871 4.170 0.000 0.000 0.241 68 I C 2.738 178.804 176.117 -0.085 0.000 1.075 68 I CA 2.200 63.385 61.300 -0.192 0.000 1.334 68 I CB -0.444 37.371 38.000 -0.309 0.000 1.040 68 I HN 0.262 nan 8.210 nan 0.000 0.405 69 R N 1.178 121.638 120.500 -0.067 0.000 2.096 69 R HA -0.185 4.155 4.340 0.000 0.000 0.235 69 R C 1.786 178.077 176.300 -0.014 0.000 1.127 69 R CA 1.793 57.882 56.100 -0.018 0.000 0.968 69 R CB -0.346 29.951 30.300 -0.004 0.000 0.861 69 R HN 0.277 nan 8.270 nan 0.000 0.440 70 D N 0.335 120.719 120.400 -0.027 0.000 2.117 70 D HA -0.109 4.531 4.640 0.000 0.000 0.197 70 D C 1.742 178.035 176.300 -0.012 0.000 0.987 70 D CA 1.750 55.739 54.000 -0.018 0.000 0.829 70 D CB -0.312 40.474 40.800 -0.023 0.000 0.961 70 D HN 0.435 nan 8.370 nan 0.000 0.460 71 A N -0.069 122.742 122.820 -0.016 0.000 1.930 71 A HA -0.011 4.309 4.320 0.000 0.000 0.217 71 A C 1.503 179.095 177.584 0.012 0.000 1.175 71 A CA 0.921 52.956 52.037 -0.003 0.000 0.627 71 A CB -0.074 18.922 19.000 -0.006 0.000 0.815 71 A HN 0.189 nan 8.150 nan 0.000 0.443 72 M N -0.284 119.326 119.600 0.017 0.000 3.053 72 M HA 0.205 4.685 4.480 0.000 0.000 0.293 72 M C -2.185 174.128 176.300 0.022 0.000 1.470 72 M CA -1.291 54.026 55.300 0.028 0.000 0.582 72 M CB 1.994 34.641 32.600 0.078 0.000 1.435 72 M HN 0.054 nan 8.290 nan 0.000 0.451 73 P HA -0.091 nan 4.420 nan 0.000 0.222 73 P C 0.110 177.418 177.300 0.012 0.000 1.147 73 P CA 1.317 64.424 63.100 0.011 0.000 0.790 73 P CB 0.242 31.944 31.700 0.004 0.000 0.780 74 D N -0.846 119.555 120.400 0.001 0.000 2.363 74 D HA 0.119 4.759 4.640 0.000 0.000 0.214 74 D C 0.479 176.775 176.300 -0.005 0.000 1.093 74 D CA 0.096 54.093 54.000 -0.004 0.000 0.837 74 D CB 0.652 41.441 40.800 -0.019 0.000 0.948 74 D HN 0.155 nan 8.370 nan 0.000 0.507 75 I N 1.879 122.456 120.570 0.011 0.000 2.392 75 I HA 0.263 4.433 4.170 0.000 0.000 0.295 75 I C -2.316 173.844 176.117 0.070 0.000 0.985 75 I CA -3.057 58.260 61.300 0.028 0.000 1.221 75 I CB 0.847 38.887 38.000 0.067 0.000 1.366 75 I HN -0.406 nan 8.210 nan 0.000 0.467 76 P HA 0.097 nan 4.420 nan 0.000 0.263 76 P C -0.518 176.858 177.300 0.127 0.000 1.195 76 P CA -0.183 62.972 63.100 0.091 0.000 0.762 76 P CB 0.445 32.186 31.700 0.069 0.000 0.799 77 L N 5.817 127.122 121.223 0.138 0.000 2.287 77 L HA 0.469 4.809 4.340 0.000 0.000 0.287 77 L C -1.151 175.841 176.870 0.202 0.000 1.022 77 L CA -0.787 54.154 54.840 0.169 0.000 0.814 77 L CB 0.829 42.984 42.059 0.160 0.000 1.217 77 L HN 0.134 nan 8.230 nan 0.000 0.420 78 L N 6.282 127.634 121.223 0.214 0.000 2.280 78 L HA 0.489 4.829 4.340 0.000 0.000 0.287 78 L C -1.302 175.739 176.870 0.284 0.000 1.023 78 L CA -0.131 54.846 54.840 0.228 0.000 0.819 78 L CB 0.883 43.049 42.059 0.179 0.000 1.212 78 L HN 0.590 nan 8.230 nan 0.000 0.420 79 F N 4.708 124.737 119.950 0.132 0.000 2.391 79 F HA 0.614 5.141 4.527 0.000 0.000 0.359 79 F C -0.380 175.449 175.800 0.048 0.000 1.122 79 F CA 0.027 58.089 58.000 0.103 0.000 1.120 79 F CB 0.931 39.991 39.000 0.100 0.000 1.142 79 F HN 0.555 nan 8.300 nan 0.000 0.483 80 T N 7.724 122.115 114.554 -0.272 0.000 2.906 80 T HA 0.234 4.584 4.350 0.000 0.000 0.302 80 T C -1.215 173.283 174.700 -0.337 0.000 1.002 80 T CA -0.296 61.713 62.100 -0.151 0.000 0.988 80 T CB 0.415 69.256 68.868 -0.045 0.000 0.972 80 T HN 0.460 nan 8.240 nan 0.000 0.447 81 F N 4.125 123.930 119.950 -0.243 0.000 2.390 81 F HA 0.621 5.148 4.527 0.000 0.000 0.361 81 F C 0.357 176.128 175.800 -0.049 0.000 1.124 81 F CA -1.054 56.845 58.000 -0.169 0.000 1.149 81 F CB 0.497 39.521 39.000 0.040 0.000 1.160 81 F HN 0.295 nan 8.300 nan 0.000 0.501 82 R N 4.528 124.706 120.500 -0.536 0.000 2.198 82 R HA 0.308 4.648 4.340 0.000 0.000 0.339 82 R C -0.432 175.596 176.300 -0.453 0.000 1.020 82 R CA -0.361 55.518 56.100 -0.368 0.000 0.864 82 R CB 0.381 30.455 30.300 -0.377 0.000 1.105 82 R HN 0.692 nan 8.270 nan 0.000 0.463 83 S N 2.976 118.571 115.700 -0.174 0.000 2.593 83 S HA 0.287 4.757 4.470 0.000 0.000 0.269 83 S C 1.313 175.805 174.600 -0.180 0.000 1.334 83 S CA -0.184 57.978 58.200 -0.063 0.000 1.015 83 S CB 1.521 64.692 63.200 -0.049 0.000 0.912 83 S HN 0.674 nan 8.310 nan 0.000 0.541 84 A N 2.186 124.932 122.820 -0.123 0.000 1.933 84 A HA -0.120 4.200 4.320 0.000 0.000 0.218 84 A C 2.151 179.638 177.584 -0.161 0.000 1.175 84 A CA 1.629 53.563 52.037 -0.170 0.000 0.628 84 A CB -0.964 17.971 19.000 -0.107 0.000 0.814 84 A HN 1.026 nan 8.150 nan 0.000 0.444 85 K N -0.158 120.186 120.400 -0.093 0.000 2.209 85 K HA -0.106 4.214 4.320 0.000 0.000 0.204 85 K C 0.507 177.077 176.600 -0.050 0.000 1.048 85 K CA 1.573 57.835 56.287 -0.042 0.000 0.940 85 K CB -0.150 32.356 32.500 0.010 0.000 0.729 85 K HN 0.494 nan 8.250 nan 0.000 0.451 86 E N 0.273 120.403 120.200 -0.116 0.000 2.651 86 E HA 0.128 4.478 4.350 0.000 0.000 0.213 86 E C 0.096 176.451 176.600 -0.409 0.000 1.028 86 E CA 0.121 56.462 56.400 -0.098 0.000 1.183 86 E CB 0.941 30.625 29.700 -0.027 0.000 1.188 86 E HN 0.618 nan 8.360 nan 0.000 0.444 87 G N 0.778 109.177 108.800 -0.669 0.000 2.213 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 87 G C 0.693 175.162 174.900 -0.719 0.000 0.991 87 G CA -0.288 44.056 45.100 -1.260 0.000 0.629 87 G HN 0.520 nan 8.290 nan 0.000 0.517 88 G N -0.548 107.948 108.800 -0.506 0.000 2.611 88 G HA2 0.474 4.434 3.960 0.000 0.000 0.273 88 G HA3 0.474 4.434 3.960 0.000 0.000 0.273 88 G C 0.729 175.375 174.900 -0.423 0.000 1.305 88 G CA 0.468 45.293 45.100 -0.459 0.000 1.010 88 G HN 0.109 nan 8.290 nan 0.000 0.509 89 E N -0.596 119.311 120.200 -0.487 0.000 2.385 89 E HA 0.069 4.419 4.350 0.000 0.000 0.194 89 E C 0.850 177.287 176.600 -0.271 0.000 1.013 89 E CA 0.720 56.857 56.400 -0.439 0.000 0.866 89 E CB 0.454 29.764 29.700 -0.651 0.000 0.832 89 E HN 0.502 nan 8.360 nan 0.000 0.500 90 Q N -0.726 118.944 119.800 -0.217 0.000 2.462 90 Q HA 0.359 4.699 4.340 0.000 0.000 0.285 90 Q C -1.166 174.890 176.000 0.093 0.000 1.035 90 Q CA -0.408 55.376 55.803 -0.031 0.000 0.799 90 Q CB 2.442 31.231 28.738 0.084 0.000 1.452 90 Q HN -0.162 nan 8.270 nan 0.000 0.404 91 T N 2.304 116.913 114.554 0.092 0.000 2.779 91 T HA 0.636 4.986 4.350 0.000 0.000 0.280 91 T C -0.157 174.588 174.700 0.075 0.000 0.987 91 T CA -0.448 61.701 62.100 0.082 0.000 0.966 91 T CB 0.217 69.095 68.868 0.017 0.000 0.933 91 T HN 0.445 nan 8.240 nan 0.000 0.442 92 I N -0.114 120.466 120.570 0.017 0.000 3.067 92 I HA 0.746 4.916 4.170 0.000 0.000 0.312 92 I C 0.559 176.653 176.117 -0.039 0.000 1.073 92 I CA -1.272 60.006 61.300 -0.036 0.000 1.016 92 I CB 1.829 39.735 38.000 -0.157 0.000 1.227 92 I HN 0.540 nan 8.210 nan 0.000 0.456 93 T N -1.313 113.249 114.554 0.013 0.000 2.788 93 T HA 0.176 4.526 4.350 0.000 0.000 0.287 93 T C 0.976 175.686 174.700 0.016 0.000 1.007 93 T CA -0.042 62.065 62.100 0.012 0.000 1.005 93 T CB 0.931 69.816 68.868 0.029 0.000 1.012 93 T HN 0.717 nan 8.240 nan 0.000 0.530 94 T N 0.412 114.979 114.554 0.021 0.000 2.867 94 T HA -0.122 4.228 4.350 0.000 0.000 0.268 94 T C 1.975 176.733 174.700 0.097 0.000 1.057 94 T CA 1.479 63.617 62.100 0.065 0.000 1.136 94 T CB -0.360 68.539 68.868 0.052 0.000 0.874 94 T HN 0.710 nan 8.240 nan 0.000 0.466 95 Q N 0.922 120.760 119.800 0.063 0.000 2.046 95 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 95 Q C 2.052 178.101 176.000 0.081 0.000 0.975 95 Q CA 1.749 57.584 55.803 0.052 0.000 0.836 95 Q CB -0.623 28.137 28.738 0.037 0.000 0.896 95 Q HN 0.602 nan 8.270 nan 0.000 0.428 96 H N -0.772 118.282 119.070 -0.026 0.000 2.387 96 H HA -0.141 4.415 4.556 0.000 0.000 0.299 96 H C 1.553 176.847 175.328 -0.056 0.000 1.090 96 H CA 1.836 57.853 56.048 -0.052 0.000 1.332 96 H CB -0.579 29.138 29.762 -0.074 0.000 1.386 96 H HN 0.439 nan 8.280 nan 0.000 0.516 97 Y N 0.729 120.852 120.300 -0.295 0.000 2.097 97 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 97 Y C 2.320 178.090 175.900 -0.215 0.000 1.152 97 Y CA 1.879 59.766 58.100 -0.354 0.000 1.136 97 Y CB -0.666 37.650 38.460 -0.241 0.000 0.975 97 Y HN 0.215 nan 8.280 nan 0.000 0.498 98 L N -1.096 120.056 121.223 -0.119 0.000 2.131 98 L HA -0.218 4.122 4.340 0.000 0.000 0.210 98 L C 2.251 178.984 176.870 -0.228 0.000 1.092 98 L CA 1.732 56.434 54.840 -0.229 0.000 0.759 98 L CB -0.894 41.095 42.059 -0.117 0.000 0.903 98 L HN 0.224 nan 8.230 nan 0.000 0.435 99 T N 0.143 114.601 114.554 -0.161 0.000 2.857 99 T HA -0.086 4.264 4.350 0.000 0.000 0.266 99 T C 2.015 176.620 174.700 -0.158 0.000 1.048 99 T CA 0.927 62.953 62.100 -0.125 0.000 1.139 99 T CB -0.076 68.800 68.868 0.014 0.000 0.874 99 T HN 0.182 nan 8.240 nan 0.000 0.455 100 L N 1.103 122.185 121.223 -0.235 0.000 2.056 100 L HA -0.091 4.249 4.340 0.000 0.000 0.207 100 L C 2.619 179.375 176.870 -0.191 0.000 1.078 100 L CA 1.008 55.747 54.840 -0.168 0.000 0.749 100 L CB -0.464 41.490 42.059 -0.174 0.000 0.901 100 L HN 0.249 nan 8.230 nan 0.000 0.433 101 N N 0.067 118.621 118.700 -0.243 0.000 2.188 101 N HA -0.131 4.609 4.740 0.000 0.000 0.184 101 N C 1.886 177.208 175.510 -0.314 0.000 1.018 101 N CA 1.013 53.883 53.050 -0.301 0.000 0.858 101 N CB -0.088 38.219 38.487 -0.301 0.000 0.989 101 N HN 0.361 nan 8.380 nan 0.000 0.426 102 R N 1.012 121.345 120.500 -0.279 0.000 2.081 102 R HA -0.007 4.333 4.340 0.000 0.000 0.235 102 R C 2.254 178.431 176.300 -0.205 0.000 1.131 102 R CA 1.232 57.170 56.100 -0.270 0.000 0.960 102 R CB -0.401 29.670 30.300 -0.382 0.000 0.856 102 R HN 0.150 nan 8.270 nan 0.000 0.436 103 A N 1.733 124.433 122.820 -0.200 0.000 1.908 103 A HA -0.147 4.173 4.320 0.000 0.000 0.218 103 A C 2.462 179.917 177.584 -0.216 0.000 1.181 103 A CA 1.804 53.748 52.037 -0.155 0.000 0.627 103 A CB -0.671 18.271 19.000 -0.097 0.000 0.818 103 A HN 0.405 nan 8.150 nan 0.000 0.445 104 A N -0.150 122.430 122.820 -0.401 0.000 1.877 104 A HA -0.104 4.216 4.320 0.000 0.000 0.216 104 A C 2.145 179.541 177.584 -0.313 0.000 1.186 104 A CA 1.601 53.301 52.037 -0.563 0.000 0.620 104 A CB -0.638 17.540 19.000 -1.371 0.000 0.822 104 A HN 0.494 nan 8.150 nan 0.000 0.443 105 I N -0.037 120.380 120.570 -0.255 0.000 2.226 105 I HA -0.242 3.928 4.170 0.000 0.000 0.245 105 I C 1.683 177.700 176.117 -0.167 0.000 1.100 105 I CA 1.549 62.753 61.300 -0.160 0.000 1.374 105 I CB -0.369 37.573 38.000 -0.096 0.000 1.057 105 I HN 0.263 nan 8.210 nan 0.000 0.413 106 D N 0.165 120.470 120.400 -0.160 0.000 2.219 106 D HA -0.129 4.511 4.640 0.000 0.000 0.205 106 D C 2.357 178.614 176.300 -0.072 0.000 0.970 106 D CA 1.521 55.441 54.000 -0.134 0.000 0.851 106 D CB -0.193 40.565 40.800 -0.071 0.000 0.943 106 D HN 0.360 nan 8.370 nan 0.000 0.488 107 S N -0.107 115.548 115.700 -0.074 0.000 2.400 107 S HA -0.079 4.391 4.470 0.000 0.000 0.232 107 S C 1.967 176.554 174.600 -0.022 0.000 1.025 107 S CA 1.635 59.809 58.200 -0.043 0.000 0.993 107 S CB -0.440 62.728 63.200 -0.053 0.000 0.808 107 S HN 0.352 nan 8.310 nan 0.000 0.478 108 G N 0.704 109.489 108.800 -0.024 0.000 2.179 108 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 108 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 108 G C 0.565 175.469 174.900 0.007 0.000 0.977 108 G CA 0.494 45.593 45.100 -0.001 0.000 0.641 108 G HN 0.562 nan 8.290 nan 0.000 0.533 109 L N 0.203 121.427 121.223 0.002 0.000 2.446 109 L HA 0.310 4.650 4.340 0.000 0.000 0.219 109 L C 1.464 178.364 176.870 0.050 0.000 1.116 109 L CA 0.870 55.723 54.840 0.022 0.000 0.844 109 L CB 0.248 42.321 42.059 0.022 0.000 0.970 109 L HN 0.416 nan 8.230 nan 0.000 0.457 110 V N -4.706 115.235 119.914 0.045 0.000 2.667 110 V HA 0.389 4.509 4.120 0.000 0.000 0.308 110 V C 0.065 176.215 176.094 0.092 0.000 1.048 110 V CA -0.703 61.650 62.300 0.089 0.000 0.928 110 V CB 2.059 33.941 31.823 0.099 0.000 1.004 110 V HN 0.015 nan 8.190 nan 0.000 0.444 111 D N 3.003 123.482 120.400 0.133 0.000 2.338 111 D HA 0.258 4.898 4.640 0.000 0.000 0.208 111 D C 0.354 176.777 176.300 0.204 0.000 0.997 111 D CA 1.176 55.271 54.000 0.158 0.000 0.880 111 D CB 0.721 41.617 40.800 0.160 0.000 0.980 111 D HN 0.613 nan 8.370 nan 0.000 0.509 112 M N 0.493 120.211 119.600 0.197 0.000 2.569 112 M HA 0.441 4.921 4.480 0.000 0.000 0.279 112 M C -1.021 175.401 176.300 0.204 0.000 1.253 112 M CA -0.890 54.538 55.300 0.213 0.000 0.867 112 M CB 3.465 36.196 32.600 0.219 0.000 1.727 112 M HN -0.208 nan 8.290 nan 0.000 0.467 113 I N -2.421 118.260 120.570 0.186 0.000 2.892 113 I HA 0.692 4.862 4.170 0.000 0.000 0.306 113 I C -1.413 174.817 176.117 0.188 0.000 1.078 113 I CA -0.674 60.752 61.300 0.210 0.000 1.032 113 I CB 2.182 40.260 38.000 0.130 0.000 1.229 113 I HN 0.570 nan 8.210 nan 0.000 0.435 114 D N 3.902 124.425 120.400 0.205 0.000 2.168 114 D HA 0.446 5.086 4.640 0.000 0.000 0.246 114 D C -1.680 174.731 176.300 0.184 0.000 1.050 114 D CA -0.264 53.848 54.000 0.186 0.000 0.857 114 D CB 2.192 43.108 40.800 0.192 0.000 1.169 114 D HN 0.388 nan 8.370 nan 0.000 0.453 115 L N 3.470 124.795 121.223 0.170 0.000 2.349 115 L HA 0.301 4.641 4.340 0.000 0.000 0.278 115 L C -0.191 176.817 176.870 0.230 0.000 0.996 115 L CA -0.583 54.376 54.840 0.198 0.000 0.825 115 L CB 1.594 43.715 42.059 0.103 0.000 1.243 115 L HN 0.394 nan 8.230 nan 0.000 0.412 116 E N 4.032 124.424 120.200 0.321 0.000 2.324 116 E HA 0.041 4.391 4.350 0.000 0.000 0.271 116 E C 1.073 177.756 176.600 0.138 0.000 1.028 116 E CA -0.053 56.463 56.400 0.193 0.000 0.890 116 E CB 1.087 30.881 29.700 0.156 0.000 1.004 116 E HN 0.599 nan 8.360 nan 0.000 0.431 117 L N 3.927 125.165 121.223 0.025 0.000 2.013 117 L HA -0.217 4.123 4.340 0.000 0.000 0.212 117 L C 1.363 178.337 176.870 0.173 0.000 1.073 117 L CA 1.645 56.489 54.840 0.008 0.000 0.753 117 L CB -0.056 41.869 42.059 -0.223 0.000 0.890 117 L HN 0.734 nan 8.230 nan 0.000 0.432 118 F N -0.766 119.222 119.950 0.063 0.000 2.754 118 F HA -0.069 4.458 4.527 0.000 0.000 0.303 118 F C 2.039 177.861 175.800 0.036 0.000 1.196 118 F CA -0.389 57.638 58.000 0.044 0.000 1.416 118 F CB -0.098 38.925 39.000 0.038 0.000 1.092 118 F HN 0.138 nan 8.300 nan 0.000 0.541 119 T N -0.239 114.448 114.554 0.222 0.000 2.821 119 T HA 0.049 4.399 4.350 0.000 0.000 0.267 119 T C 0.942 175.719 174.700 0.128 0.000 1.046 119 T CA 1.287 63.477 62.100 0.150 0.000 1.139 119 T CB -0.188 68.815 68.868 0.226 0.000 0.871 119 T HN 0.489 nan 8.240 nan 0.000 0.454 120 G N 0.401 109.284 108.800 0.138 0.000 2.350 120 G HA2 0.124 4.084 3.960 0.000 0.000 0.274 120 G HA3 0.124 4.084 3.960 0.000 0.000 0.274 120 G C -0.375 174.581 174.900 0.094 0.000 1.621 120 G CA -0.457 44.701 45.100 0.096 0.000 0.935 120 G HN -0.047 nan 8.290 nan 0.000 0.694 121 D N 1.091 121.542 120.400 0.084 0.000 2.126 121 D HA -0.147 4.493 4.640 0.000 0.000 0.190 121 D C 2.761 179.098 176.300 0.061 0.000 1.001 121 D CA 2.595 56.640 54.000 0.075 0.000 0.841 121 D CB -0.099 40.739 40.800 0.062 0.000 0.949 121 D HN 0.822 nan 8.370 nan 0.000 0.446 122 A N 0.721 123.571 122.820 0.049 0.000 1.898 122 A HA -0.176 4.144 4.320 0.000 0.000 0.216 122 A C 1.841 179.448 177.584 0.039 0.000 1.181 122 A CA 1.735 53.795 52.037 0.039 0.000 0.620 122 A CB -0.402 18.616 19.000 0.030 0.000 0.819 122 A HN 0.095 nan 8.150 nan 0.000 0.442 123 D N -0.046 120.382 120.400 0.047 0.000 2.117 123 D HA -0.131 4.509 4.640 0.000 0.000 0.197 123 D C 2.265 178.592 176.300 0.046 0.000 0.987 123 D CA 1.970 55.997 54.000 0.045 0.000 0.829 123 D CB -0.460 40.381 40.800 0.068 0.000 0.961 123 D HN 0.457 nan 8.370 nan 0.000 0.460 124 V N -0.189 119.766 119.914 0.068 0.000 2.379 124 V HA -0.133 3.987 4.120 0.000 0.000 0.245 124 V C 2.333 178.449 176.094 0.036 0.000 1.044 124 V CA 1.416 63.753 62.300 0.063 0.000 1.036 124 V CB -0.574 31.305 31.823 0.093 0.000 0.664 124 V HN -0.104 nan 8.190 nan 0.000 0.453 125 K N 1.739 122.164 120.400 0.042 0.000 2.057 125 K HA 0.016 4.336 4.320 0.000 0.000 0.207 125 K C 2.126 178.744 176.600 0.030 0.000 1.049 125 K CA 1.921 58.230 56.287 0.036 0.000 0.931 125 K CB -0.949 31.578 32.500 0.044 0.000 0.714 125 K HN 0.577 nan 8.250 nan 0.000 0.440 126 A N -0.607 122.230 122.820 0.029 0.000 1.969 126 A HA -0.099 4.221 4.320 0.000 0.000 0.218 126 A C 2.125 179.731 177.584 0.036 0.000 1.169 126 A CA 2.030 54.088 52.037 0.034 0.000 0.635 126 A CB -0.791 18.221 19.000 0.019 0.000 0.810 126 A HN 0.422 nan 8.150 nan 0.000 0.445 127 T N -0.624 113.932 114.554 0.003 0.000 2.896 127 T HA -0.038 4.312 4.350 0.000 0.000 0.263 127 T C 1.869 176.561 174.700 -0.014 0.000 1.050 127 T CA 1.185 63.278 62.100 -0.012 0.000 1.140 127 T CB -0.276 68.551 68.868 -0.069 0.000 0.877 127 T HN 0.138 nan 8.240 nan 0.000 0.457 128 V N 2.498 122.376 119.914 -0.061 0.000 2.287 128 V HA -0.207 3.913 4.120 0.000 0.000 0.248 128 V C 2.310 178.247 176.094 -0.263 0.000 1.053 128 V CA 1.887 64.063 62.300 -0.207 0.000 1.027 128 V CB -0.555 31.183 31.823 -0.143 0.000 0.646 128 V HN 0.425 nan 8.190 nan 0.000 0.447 129 D N -1.537 118.834 120.400 -0.048 0.000 2.178 129 D HA -0.163 4.477 4.640 0.000 0.000 0.202 129 D C 1.896 178.239 176.300 0.073 0.000 0.974 129 D CA 1.214 55.235 54.000 0.035 0.000 0.841 129 D CB -0.282 40.560 40.800 0.071 0.000 0.953 129 D HN 0.579 nan 8.370 nan 0.000 0.478 130 Y N 1.670 121.967 120.300 -0.006 0.000 2.145 130 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 130 Y C 2.355 178.331 175.900 0.126 0.000 1.145 130 Y CA 1.737 59.877 58.100 0.067 0.000 1.148 130 Y CB -0.247 38.216 38.460 0.006 0.000 0.981 130 Y HN -0.046 nan 8.280 nan 0.000 0.507 131 A N -0.596 122.296 122.820 0.120 0.000 1.908 131 A HA -0.262 4.058 4.320 0.000 0.000 0.218 131 A C 1.897 179.506 177.584 0.041 0.000 1.181 131 A CA 2.142 54.201 52.037 0.036 0.000 0.627 131 A CB -1.261 17.687 19.000 -0.087 0.000 0.818 131 A HN 0.756 nan 8.150 nan 0.000 0.445 132 H N -1.166 117.889 119.070 -0.025 0.000 2.462 132 H HA 0.107 4.663 4.556 0.000 0.000 0.292 132 H C 2.317 177.550 175.328 -0.158 0.000 1.049 132 H CA 0.426 56.411 56.048 -0.106 0.000 1.334 132 H CB 0.068 29.791 29.762 -0.066 0.000 1.404 132 H HN 0.570 nan 8.280 nan 0.000 0.544 133 A N 0.360 123.141 122.820 -0.067 0.000 2.172 133 A HA -0.136 4.184 4.320 0.000 0.000 0.216 133 A C 0.839 178.039 177.584 -0.639 0.000 1.154 133 A CA 1.207 53.052 52.037 -0.320 0.000 0.701 133 A CB -0.301 18.456 19.000 -0.405 0.000 0.789 133 A HN 0.459 nan 8.150 nan 0.000 0.465 134 H N -2.126 116.827 119.070 -0.197 0.000 2.674 134 H HA 0.215 4.771 4.556 0.000 0.000 0.274 134 H C 0.435 175.683 175.328 -0.134 0.000 1.121 134 H CA 0.043 55.988 56.048 -0.172 0.000 1.132 134 H CB -0.062 29.588 29.762 -0.186 0.000 1.606 134 H HN 0.507 nan 8.280 nan 0.000 0.558 135 N N 0.581 119.220 118.700 -0.101 0.000 2.725 135 N HA -0.172 4.568 4.740 0.000 0.000 0.251 135 N C -1.336 174.052 175.510 -0.203 0.000 1.031 135 N CA 0.372 53.305 53.050 -0.196 0.000 0.720 135 N CB -1.055 37.330 38.487 -0.170 0.000 0.930 135 N HN 0.108 nan 8.380 nan 0.000 0.543 136 V N 2.027 121.871 119.914 -0.116 0.000 2.394 136 V HA 0.359 4.480 4.120 0.000 0.000 0.282 136 V C 0.245 176.309 176.094 -0.049 0.000 1.031 136 V CA -0.601 61.670 62.300 -0.049 0.000 0.881 136 V CB 0.759 32.593 31.823 0.019 0.000 0.982 136 V HN 0.151 nan 8.190 nan 0.000 0.451 137 Y N 2.898 123.283 120.300 0.141 0.000 2.301 137 Y HA 0.477 5.027 4.550 0.000 0.000 0.325 137 Y C 0.348 176.331 175.900 0.137 0.000 1.203 137 Y CA -0.428 57.774 58.100 0.171 0.000 1.255 137 Y CB 1.350 39.883 38.460 0.122 0.000 1.232 137 Y HN 0.331 nan 8.280 nan 0.000 0.501 138 V N 4.096 124.187 119.914 0.294 0.000 2.357 138 V HA 0.245 4.365 4.120 0.000 0.000 0.284 138 V C -0.551 175.650 176.094 0.177 0.000 1.018 138 V CA -0.940 61.463 62.300 0.172 0.000 0.841 138 V CB 1.293 33.155 31.823 0.064 0.000 0.991 138 V HN 0.486 nan 8.190 nan 0.000 0.437 139 V N 6.657 126.665 119.914 0.157 0.000 2.385 139 V HA 0.372 4.492 4.120 0.000 0.000 0.269 139 V C 0.122 176.288 176.094 0.120 0.000 1.043 139 V CA -0.086 62.298 62.300 0.139 0.000 0.906 139 V CB 1.221 33.137 31.823 0.155 0.000 0.995 139 V HN 0.892 nan 8.190 nan 0.000 0.467 140 M N 5.859 125.515 119.600 0.093 0.000 2.238 140 M HA 0.596 5.076 4.480 0.000 0.000 0.350 140 M C -0.038 176.282 176.300 0.032 0.000 1.138 140 M CA 0.026 55.369 55.300 0.071 0.000 1.040 140 M CB 1.437 34.070 32.600 0.054 0.000 1.639 140 M HN 0.780 nan 8.290 nan 0.000 0.451 141 S N 3.991 119.708 115.700 0.028 0.000 2.632 141 S HA 0.702 5.172 4.470 0.000 0.000 0.289 141 S C -1.177 173.340 174.600 -0.139 0.000 1.115 141 S CA -0.939 57.233 58.200 -0.046 0.000 0.889 141 S CB 2.034 65.290 63.200 0.093 0.000 1.116 141 S HN 0.877 nan 8.310 nan 0.000 0.486 142 N N 0.034 118.509 118.700 -0.374 0.000 2.446 142 N HA 0.342 5.082 4.740 0.000 0.000 0.272 142 N C -2.355 172.777 175.510 -0.631 0.000 1.127 142 N CA -0.288 52.528 53.050 -0.390 0.000 0.896 142 N CB 1.743 39.956 38.487 -0.456 0.000 1.658 142 N HN 0.868 nan 8.380 nan 0.000 0.483 143 H N 0.263 119.292 119.070 -0.068 0.000 2.865 143 H HA 0.321 4.877 4.556 0.000 0.000 0.362 143 H C -1.470 173.881 175.328 0.038 0.000 1.114 143 H CA -0.593 55.452 56.048 -0.006 0.000 1.208 143 H CB 1.962 31.819 29.762 0.157 0.000 1.727 143 H HN 0.315 nan 8.280 nan 0.000 0.534 144 D N 2.680 123.117 120.400 0.063 0.000 2.440 144 D HA 0.126 4.766 4.640 0.000 0.000 0.252 144 D C -0.347 175.913 176.300 -0.068 0.000 1.180 144 D CA -0.349 53.685 54.000 0.057 0.000 0.894 144 D CB 0.513 41.334 40.800 0.035 0.000 1.111 144 D HN 0.413 nan 8.370 nan 0.000 0.544 145 F N 1.398 121.227 119.950 -0.201 0.000 2.797 145 F HA 0.124 4.651 4.527 0.000 0.000 0.302 145 F C 1.450 176.975 175.800 -0.457 0.000 1.130 145 F CA 0.502 58.305 58.000 -0.327 0.000 1.387 145 F CB 0.338 39.089 39.000 -0.416 0.000 1.107 145 F HN 0.519 nan 8.300 nan 0.000 0.577 146 H N -2.086 117.065 119.070 0.136 0.000 3.017 146 H HA 0.214 4.770 4.556 0.000 0.000 0.255 146 H C 0.418 175.769 175.328 0.038 0.000 0.990 146 H CA 0.060 56.158 56.048 0.082 0.000 1.205 146 H CB 0.551 30.359 29.762 0.077 0.000 1.460 146 H HN 0.185 nan 8.280 nan 0.000 0.478 147 Q N -0.368 119.492 119.800 0.100 0.000 2.685 147 Q HA 0.425 4.765 4.340 0.000 0.000 0.301 147 Q C -1.497 174.514 176.000 0.019 0.000 0.924 147 Q CA -1.074 54.766 55.803 0.061 0.000 0.755 147 Q CB 1.785 30.572 28.738 0.082 0.000 1.470 147 Q HN -0.095 nan 8.270 nan 0.000 0.434 148 T N 3.100 117.663 114.554 0.014 0.000 2.756 148 T HA 0.470 4.820 4.350 0.000 0.000 0.290 148 T C -2.479 172.231 174.700 0.016 0.000 0.985 148 T CA -1.138 60.962 62.100 0.000 0.000 0.955 148 T CB 0.943 69.807 68.868 -0.007 0.000 0.930 148 T HN 0.414 nan 8.240 nan 0.000 0.451 149 P HA 0.177 nan 4.420 nan 0.000 0.271 149 P C 0.311 177.623 177.300 0.019 0.000 1.233 149 P CA -0.550 62.565 63.100 0.025 0.000 0.789 149 P CB 0.368 32.087 31.700 0.031 0.000 0.951 150 S N 0.423 116.137 115.700 0.024 0.000 2.592 150 S HA 0.189 4.659 4.470 0.000 0.000 0.256 150 S C 1.446 176.057 174.600 0.018 0.000 1.369 150 S CA 0.181 58.396 58.200 0.025 0.000 0.984 150 S CB -0.105 63.110 63.200 0.024 0.000 0.919 150 S HN 0.506 nan 8.310 nan 0.000 0.576 151 A N 0.665 123.497 122.820 0.020 0.000 1.898 151 A HA -0.023 4.297 4.320 0.000 0.000 0.216 151 A C 2.134 179.727 177.584 0.016 0.000 1.181 151 A CA 1.830 53.876 52.037 0.014 0.000 0.620 151 A CB -1.449 17.564 19.000 0.021 0.000 0.819 151 A HN 1.006 nan 8.150 nan 0.000 0.442 152 E N 0.224 120.437 120.200 0.021 0.000 2.049 152 E HA -0.259 4.091 4.350 0.000 0.000 0.198 152 E C 1.937 178.538 176.600 0.002 0.000 1.007 152 E CA 1.964 58.373 56.400 0.015 0.000 0.809 152 E CB -0.285 29.427 29.700 0.019 0.000 0.749 152 E HN 0.547 nan 8.360 nan 0.000 0.450 153 E N 0.001 120.207 120.200 0.010 0.000 2.058 153 E HA -0.203 4.147 4.350 0.000 0.000 0.194 153 E C 2.091 178.694 176.600 0.006 0.000 0.997 153 E CA 1.985 58.395 56.400 0.017 0.000 0.801 153 E CB -0.336 29.382 29.700 0.031 0.000 0.746 153 E HN 0.417 nan 8.360 nan 0.000 0.450 154 M N -0.706 118.892 119.600 -0.003 0.000 2.086 154 M HA -0.167 4.313 4.480 0.000 0.000 0.261 154 M C 2.257 178.540 176.300 -0.030 0.000 1.067 154 M CA 1.426 56.713 55.300 -0.021 0.000 1.116 154 M CB -0.302 32.283 32.600 -0.025 0.000 1.348 154 M HN 0.041 nan 8.290 nan 0.000 0.407 155 V N -0.432 119.466 119.914 -0.027 0.000 2.392 155 V HA -0.264 3.856 4.120 0.000 0.000 0.249 155 V C 2.383 178.411 176.094 -0.110 0.000 1.059 155 V CA 1.977 64.243 62.300 -0.058 0.000 1.051 155 V CB -0.673 31.120 31.823 -0.051 0.000 0.658 155 V HN 0.439 nan 8.190 nan 0.000 0.455 156 S N -0.867 114.781 115.700 -0.087 0.000 2.382 156 S HA -0.169 4.301 4.470 0.000 0.000 0.228 156 S C 2.116 176.691 174.600 -0.041 0.000 1.027 156 S CA 1.389 59.541 58.200 -0.080 0.000 0.991 156 S CB -0.232 62.948 63.200 -0.033 0.000 0.823 156 S HN 0.545 nan 8.310 nan 0.000 0.469 157 R N 0.617 121.103 120.500 -0.024 0.000 2.070 157 R HA -0.004 4.336 4.340 0.000 0.000 0.233 157 R C 2.284 178.557 176.300 -0.045 0.000 1.137 157 R CA 1.269 57.354 56.100 -0.026 0.000 0.945 157 R CB -0.604 29.660 30.300 -0.060 0.000 0.845 157 R HN 0.341 nan 8.270 nan 0.000 0.430 158 L N 0.235 121.428 121.223 -0.050 0.000 2.042 158 L HA -0.205 4.135 4.340 0.000 0.000 0.210 158 L C 2.608 179.464 176.870 -0.022 0.000 1.076 158 L CA 1.518 56.337 54.840 -0.034 0.000 0.749 158 L CB -0.369 41.679 42.059 -0.019 0.000 0.893 158 L HN 0.158 nan 8.230 nan 0.000 0.432 159 R N -0.062 120.407 120.500 -0.051 0.000 2.092 159 R HA -0.185 4.155 4.340 0.000 0.000 0.231 159 R C 2.311 178.605 176.300 -0.010 0.000 1.119 159 R CA 1.226 57.298 56.100 -0.046 0.000 0.970 159 R CB -0.223 29.995 30.300 -0.136 0.000 0.864 159 R HN 0.231 nan 8.270 nan 0.000 0.440 160 K N 0.692 121.088 120.400 -0.007 0.000 2.103 160 K HA -0.133 4.187 4.320 0.000 0.000 0.207 160 K C 1.929 178.547 176.600 0.030 0.000 1.048 160 K CA 1.496 57.795 56.287 0.021 0.000 0.930 160 K CB 0.062 32.586 32.500 0.040 0.000 0.716 160 K HN 0.102 nan 8.250 nan 0.000 0.444 161 M N -0.164 119.448 119.600 0.020 0.000 2.254 161 M HA -0.132 4.348 4.480 0.000 0.000 0.265 161 M C 2.271 178.600 176.300 0.049 0.000 1.066 161 M CA 1.365 56.682 55.300 0.029 0.000 1.123 161 M CB 0.001 32.607 32.600 0.011 0.000 1.388 161 M HN 0.222 nan 8.290 nan 0.000 0.425 162 Q N 0.108 119.936 119.800 0.046 0.000 2.083 162 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 162 Q C 2.200 178.238 176.000 0.063 0.000 0.969 162 Q CA 1.422 57.261 55.803 0.061 0.000 0.838 162 Q CB -0.047 28.727 28.738 0.060 0.000 0.900 162 Q HN 0.553 nan 8.270 nan 0.000 0.436 163 A N 0.524 123.376 122.820 0.052 0.000 1.978 163 A HA -0.142 4.178 4.320 0.000 0.000 0.220 163 A C 1.779 179.399 177.584 0.060 0.000 1.170 163 A CA 1.045 53.114 52.037 0.052 0.000 0.636 163 A CB -0.496 18.529 19.000 0.042 0.000 0.810 163 A HN 0.367 nan 8.150 nan 0.000 0.448 164 L N -1.218 120.043 121.223 0.062 0.000 2.599 164 L HA 0.189 4.529 4.340 0.000 0.000 0.230 164 L C 1.564 178.483 176.870 0.082 0.000 1.141 164 L CA 0.491 55.371 54.840 0.066 0.000 0.877 164 L CB -0.226 41.870 42.059 0.062 0.000 1.009 164 L HN 0.590 nan 8.230 nan 0.000 0.447 165 G N -0.019 108.842 108.800 0.101 0.000 2.132 165 G HA2 -0.251 3.709 3.960 0.000 0.000 0.234 165 G HA3 -0.251 3.709 3.960 0.000 0.000 0.234 165 G C 0.418 175.435 174.900 0.195 0.000 0.989 165 G CA -0.065 45.129 45.100 0.156 0.000 0.676 165 G HN 0.487 nan 8.290 nan 0.000 0.522 166 A N 0.006 122.908 122.820 0.136 0.000 2.531 166 A HA 0.478 4.798 4.320 0.000 0.000 0.236 166 A C 1.269 178.963 177.584 0.184 0.000 1.062 166 A CA 0.949 53.073 52.037 0.145 0.000 0.760 166 A CB 0.291 19.350 19.000 0.098 0.000 0.995 166 A HN 0.287 nan 8.150 nan 0.000 0.501 167 D N 0.717 121.257 120.400 0.234 0.000 2.213 167 D HA 0.068 4.708 4.640 0.000 0.000 0.205 167 D C 0.005 176.383 176.300 0.130 0.000 0.961 167 D CA 1.469 55.598 54.000 0.215 0.000 0.853 167 D CB 0.175 41.179 40.800 0.340 0.000 0.967 167 D HN 0.548 nan 8.370 nan 0.000 0.496 168 I N 1.454 122.097 120.570 0.122 0.000 2.503 168 I HA 0.207 4.377 4.170 0.000 0.000 0.282 168 I C -2.703 173.460 176.117 0.076 0.000 1.059 168 I CA -2.000 59.350 61.300 0.083 0.000 1.081 168 I CB 2.747 40.789 38.000 0.071 0.000 1.210 168 I HN -0.370 nan 8.210 nan 0.000 0.450 169 P HA 0.235 nan 4.420 nan 0.000 0.271 169 P C -1.076 176.237 177.300 0.022 0.000 1.218 169 P CA -0.442 62.679 63.100 0.034 0.000 0.780 169 P CB 0.702 32.418 31.700 0.027 0.000 0.901 170 K N 2.629 123.022 120.400 -0.011 0.000 2.525 170 K HA 0.683 5.003 4.320 0.000 0.000 0.254 170 K C -2.003 174.519 176.600 -0.129 0.000 0.934 170 K CA -0.750 55.519 56.287 -0.029 0.000 0.802 170 K CB 1.580 34.096 32.500 0.025 0.000 1.295 170 K HN 0.400 nan 8.250 nan 0.000 0.433 171 I N 2.362 122.844 120.570 -0.147 0.000 2.722 171 I HA 0.675 4.845 4.170 0.000 0.000 0.295 171 I C -1.858 174.121 176.117 -0.230 0.000 1.161 171 I CA -0.478 60.681 61.300 -0.233 0.000 1.032 171 I CB 2.222 40.125 38.000 -0.162 0.000 1.244 171 I HN 0.832 nan 8.210 nan 0.000 0.421 172 A N 7.048 129.677 122.820 -0.319 0.000 2.381 172 A HA 0.799 5.119 4.320 0.000 0.000 0.299 172 A C -1.378 176.064 177.584 -0.236 0.000 1.049 172 A CA -0.476 51.417 52.037 -0.241 0.000 0.715 172 A CB 1.508 20.389 19.000 -0.197 0.000 1.222 172 A HN 0.844 nan 8.150 nan 0.000 0.428 173 V N -0.213 119.578 119.914 -0.206 0.000 3.040 173 V HA 0.879 4.999 4.120 0.000 0.000 0.312 173 V C -0.442 175.519 176.094 -0.222 0.000 1.115 173 V CA -1.054 61.130 62.300 -0.193 0.000 0.998 173 V CB 1.873 33.628 31.823 -0.114 0.000 1.042 173 V HN 0.953 nan 8.190 nan 0.000 0.433 174 M N 4.939 124.414 119.600 -0.209 0.000 2.108 174 M HA 0.628 5.108 4.480 0.000 0.000 0.354 174 M C -2.694 173.558 176.300 -0.081 0.000 1.229 174 M CA -2.640 52.556 55.300 -0.173 0.000 1.081 174 M CB 1.068 33.574 32.600 -0.158 0.000 1.606 174 M HN 0.600 nan 8.290 nan 0.000 0.467 175 P HA 0.209 nan 4.420 nan 0.000 0.280 175 P C -1.098 176.198 177.300 -0.007 0.000 1.244 175 P CA -0.030 63.053 63.100 -0.028 0.000 0.784 175 P CB 0.633 32.316 31.700 -0.029 0.000 0.913 176 Q N 0.626 120.432 119.800 0.011 0.000 2.356 176 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 176 Q C 0.546 176.559 176.000 0.022 0.000 0.901 176 Q CA 0.301 56.117 55.803 0.021 0.000 0.938 176 Q CB 0.236 28.991 28.738 0.027 0.000 1.081 176 Q HN 0.638 nan 8.270 nan 0.000 0.517 177 S N -2.014 113.701 115.700 0.025 0.000 2.611 177 S HA 0.360 4.830 4.470 0.000 0.000 0.268 177 S C -0.226 174.395 174.600 0.034 0.000 1.156 177 S CA -1.009 57.211 58.200 0.034 0.000 0.817 177 S CB 1.156 64.384 63.200 0.047 0.000 1.122 177 S HN -0.021 nan 8.310 nan 0.000 0.466 178 K N 0.066 120.488 120.400 0.036 0.000 2.147 178 K HA -0.085 4.235 4.320 0.000 0.000 0.205 178 K C 1.846 178.458 176.600 0.021 0.000 1.049 178 K CA 1.507 57.806 56.287 0.021 0.000 0.936 178 K CB -0.383 32.127 32.500 0.017 0.000 0.722 178 K HN 0.636 nan 8.250 nan 0.000 0.446 179 H N 1.295 120.355 119.070 -0.017 0.000 2.421 179 H HA -0.113 4.443 4.556 0.000 0.000 0.298 179 H C 1.024 176.334 175.328 -0.029 0.000 1.087 179 H CA 1.366 57.401 56.048 -0.022 0.000 1.330 179 H CB 0.291 30.043 29.762 -0.016 0.000 1.388 179 H HN 0.210 nan 8.280 nan 0.000 0.526 180 D N 0.008 120.462 120.400 0.090 0.000 2.144 180 D HA -0.127 4.513 4.640 0.000 0.000 0.199 180 D C 2.437 178.711 176.300 -0.043 0.000 0.984 180 D CA 0.816 54.836 54.000 0.033 0.000 0.834 180 D CB -0.162 40.651 40.800 0.022 0.000 0.955 180 D HN 0.233 nan 8.370 nan 0.000 0.465 181 V N 1.089 120.967 119.914 -0.059 0.000 2.343 181 V HA -0.218 3.902 4.120 0.000 0.000 0.247 181 V C 2.635 178.642 176.094 -0.144 0.000 1.051 181 V CA 1.148 63.396 62.300 -0.086 0.000 1.036 181 V CB -0.500 31.283 31.823 -0.066 0.000 0.654 181 V HN 0.207 nan 8.190 nan 0.000 0.451 182 L N -0.253 120.841 121.223 -0.214 0.000 2.093 182 L HA -0.131 4.209 4.340 0.000 0.000 0.208 182 L C 2.653 179.365 176.870 -0.263 0.000 1.085 182 L CA 1.716 56.379 54.840 -0.294 0.000 0.755 182 L CB -1.024 40.787 42.059 -0.413 0.000 0.904 182 L HN 0.361 nan 8.230 nan 0.000 0.435 183 T N 0.602 115.032 114.554 -0.207 0.000 2.720 183 T HA -0.204 4.146 4.350 0.000 0.000 0.268 183 T C 1.909 176.551 174.700 -0.096 0.000 1.037 183 T CA 1.174 63.215 62.100 -0.098 0.000 1.144 183 T CB -0.239 68.624 68.868 -0.008 0.000 0.864 183 T HN 0.177 nan 8.240 nan 0.000 0.444 184 L N 1.178 122.341 121.223 -0.100 0.000 2.046 184 L HA -0.006 4.334 4.340 0.000 0.000 0.208 184 L C 2.175 178.972 176.870 -0.123 0.000 1.077 184 L CA 1.790 56.575 54.840 -0.091 0.000 0.747 184 L CB -1.077 40.934 42.059 -0.080 0.000 0.896 184 L HN 0.333 nan 8.230 nan 0.000 0.432 185 L N -0.460 120.645 121.223 -0.197 0.000 2.131 185 L HA -0.182 4.158 4.340 0.000 0.000 0.210 185 L C 2.410 179.080 176.870 -0.333 0.000 1.092 185 L CA 1.435 56.079 54.840 -0.327 0.000 0.759 185 L CB -0.948 40.729 42.059 -0.637 0.000 0.903 185 L HN 0.247 nan 8.230 nan 0.000 0.435 186 T N -0.137 114.271 114.554 -0.245 0.000 2.812 186 T HA -0.073 4.277 4.350 0.000 0.000 0.264 186 T C 2.112 176.771 174.700 -0.069 0.000 1.042 186 T CA 1.163 63.168 62.100 -0.159 0.000 1.140 186 T CB -0.163 68.635 68.868 -0.116 0.000 0.870 186 T HN 0.423 nan 8.240 nan 0.000 0.445 187 A N 1.568 124.358 122.820 -0.049 0.000 1.908 187 A HA -0.145 4.175 4.320 0.000 0.000 0.218 187 A C 2.538 180.124 177.584 0.003 0.000 1.181 187 A CA 2.143 54.177 52.037 -0.005 0.000 0.627 187 A CB -1.344 17.648 19.000 -0.014 0.000 0.818 187 A HN 0.474 nan 8.150 nan 0.000 0.445 188 T N 0.134 114.675 114.554 -0.022 0.000 2.684 188 T HA -0.172 4.178 4.350 0.000 0.000 0.267 188 T C 1.842 176.562 174.700 0.033 0.000 1.036 188 T CA 1.621 63.729 62.100 0.012 0.000 1.148 188 T CB -0.416 68.464 68.868 0.020 0.000 0.863 188 T HN 0.340 nan 8.240 nan 0.000 0.436 189 L N 1.291 122.526 121.223 0.020 0.000 2.046 189 L HA 0.009 4.349 4.340 0.000 0.000 0.208 189 L C 2.434 179.283 176.870 -0.036 0.000 1.077 189 L CA 1.893 56.755 54.840 0.038 0.000 0.747 189 L CB -0.709 41.388 42.059 0.065 0.000 0.896 189 L HN 0.267 nan 8.230 nan 0.000 0.432 190 E N -0.990 119.202 120.200 -0.014 0.000 2.085 190 E HA -0.322 4.028 4.350 0.000 0.000 0.194 190 E C 2.171 178.808 176.600 0.062 0.000 0.994 190 E CA 1.863 58.265 56.400 0.003 0.000 0.801 190 E CB -0.177 29.610 29.700 0.144 0.000 0.743 190 E HN 0.534 nan 8.360 nan 0.000 0.453 191 M N 0.811 120.490 119.600 0.132 0.000 2.099 191 M HA -0.199 4.281 4.480 0.000 0.000 0.262 191 M C 2.225 178.589 176.300 0.107 0.000 1.067 191 M CA 2.138 57.571 55.300 0.221 0.000 1.124 191 M CB -0.176 32.502 32.600 0.131 0.000 1.353 191 M HN 0.083 nan 8.290 nan 0.000 0.410 192 Q N -0.387 119.432 119.800 0.030 0.000 2.124 192 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 192 Q C 1.875 177.833 176.000 -0.071 0.000 0.977 192 Q CA 2.030 57.833 55.803 -0.000 0.000 0.850 192 Q CB -0.476 28.271 28.738 0.015 0.000 0.901 192 Q HN 0.716 nan 8.270 nan 0.000 0.429 193 Q N -1.099 118.588 119.800 -0.189 0.000 2.062 193 Q HA -0.081 4.259 4.340 0.000 0.000 0.196 193 Q C 1.868 177.636 176.000 -0.386 0.000 0.967 193 Q CA 1.286 56.890 55.803 -0.331 0.000 0.832 193 Q CB 0.151 28.583 28.738 -0.510 0.000 0.899 193 Q HN 0.655 nan 8.270 nan 0.000 0.442 194 H N -1.901 117.033 119.070 -0.228 0.000 2.516 194 H HA 0.074 4.630 4.556 0.000 0.000 0.284 194 H C 0.864 175.788 175.328 -0.674 0.000 0.999 194 H CA 0.778 56.506 56.048 -0.533 0.000 1.303 194 H CB 0.292 29.490 29.762 -0.940 0.000 1.452 194 H HN 0.291 nan 8.280 nan 0.000 0.530 195 Y N 0.210 120.575 120.300 0.109 0.000 2.638 195 Y HA 0.481 5.031 4.550 0.000 0.000 0.275 195 Y C 1.477 177.406 175.900 0.048 0.000 1.122 195 Y CA -0.002 58.144 58.100 0.078 0.000 1.266 195 Y CB 0.373 38.876 38.460 0.072 0.000 1.317 195 Y HN -0.020 nan 8.280 nan 0.000 0.501 196 A N 1.597 124.523 122.820 0.178 0.000 2.531 196 A HA 0.123 4.443 4.320 0.000 0.000 0.236 196 A C 0.190 177.818 177.584 0.074 0.000 1.062 196 A CA 0.759 52.862 52.037 0.109 0.000 0.760 196 A CB -0.219 18.825 19.000 0.073 0.000 0.995 196 A HN 0.534 nan 8.150 nan 0.000 0.501 197 D N -0.039 120.402 120.400 0.068 0.000 2.539 197 D HA 0.140 4.780 4.640 0.000 0.000 0.232 197 D C 0.337 176.662 176.300 0.042 0.000 1.256 197 D CA -0.140 53.890 54.000 0.050 0.000 0.810 197 D CB -0.007 40.824 40.800 0.052 0.000 1.090 197 D HN 0.702 nan 8.370 nan 0.000 0.519 198 R N -1.303 119.224 120.500 0.045 0.000 2.810 198 R HA 0.677 5.017 4.340 0.000 0.000 0.266 198 R C -3.231 173.088 176.300 0.032 0.000 1.061 198 R CA -1.865 54.257 56.100 0.036 0.000 0.943 198 R CB -0.326 30.004 30.300 0.049 0.000 1.237 198 R HN -0.286 nan 8.270 nan 0.000 0.459 199 P HA 0.217 nan 4.420 nan 0.000 0.275 199 P C -0.900 176.419 177.300 0.031 0.000 1.228 199 P CA -0.424 62.687 63.100 0.019 0.000 0.786 199 P CB 0.921 32.622 31.700 0.002 0.000 0.927 200 V N 4.145 124.078 119.914 0.033 0.000 2.876 200 V HA 0.470 4.590 4.120 0.000 0.000 0.312 200 V C -0.078 176.040 176.094 0.040 0.000 1.085 200 V CA -0.616 61.706 62.300 0.037 0.000 0.945 200 V CB 2.090 33.937 31.823 0.039 0.000 1.017 200 V HN 0.381 nan 8.190 nan 0.000 0.428 201 I N 3.449 124.045 120.570 0.044 0.000 2.509 201 I HA 0.687 4.857 4.170 0.000 0.000 0.293 201 I C -0.259 175.883 176.117 0.042 0.000 1.020 201 I CA -0.230 61.107 61.300 0.061 0.000 1.088 201 I CB 2.453 40.513 38.000 0.101 0.000 1.267 201 I HN 0.807 nan 8.210 nan 0.000 0.430 202 T N 4.461 119.041 114.554 0.043 0.000 2.883 202 T HA 0.837 5.187 4.350 0.000 0.000 0.301 202 T C -0.766 173.944 174.700 0.017 0.000 1.158 202 T CA -0.833 61.272 62.100 0.007 0.000 1.007 202 T CB 2.329 71.195 68.868 -0.004 0.000 1.186 202 T HN 0.587 nan 8.240 nan 0.000 0.499 203 M N 0.044 119.629 119.600 -0.024 0.000 2.490 203 M HA 0.596 5.076 4.480 0.000 0.000 0.286 203 M C -1.745 174.512 176.300 -0.072 0.000 1.185 203 M CA -0.642 54.645 55.300 -0.023 0.000 0.912 203 M CB 1.362 33.965 32.600 0.005 0.000 1.744 203 M HN 0.702 nan 8.290 nan 0.000 0.494 204 S N 2.750 118.413 115.700 -0.062 0.000 2.437 204 S HA 0.767 5.237 4.470 0.000 0.000 0.305 204 S C -0.202 174.343 174.600 -0.091 0.000 1.109 204 S CA -0.654 57.496 58.200 -0.084 0.000 1.099 204 S CB 0.721 63.882 63.200 -0.065 0.000 1.004 204 S HN 0.744 nan 8.310 nan 0.000 0.475 205 M N 3.537 123.053 119.600 -0.140 0.000 2.114 205 M HA 0.596 5.076 4.480 0.000 0.000 0.280 205 M C 0.772 177.018 176.300 -0.091 0.000 1.209 205 M CA 0.051 55.264 55.300 -0.145 0.000 1.044 205 M CB 0.357 32.794 32.600 -0.273 0.000 1.404 205 M HN 0.969 nan 8.290 nan 0.000 0.499 206 A N 0.181 122.962 122.820 -0.065 0.000 6.643 206 A HA -0.220 4.100 4.320 0.000 0.000 0.230 206 A C 0.886 178.460 177.584 -0.017 0.000 2.273 206 A CA 0.988 53.006 52.037 -0.031 0.000 0.690 206 A CB -1.075 17.907 19.000 -0.029 0.000 0.908 206 A HN 1.005 nan 8.150 nan 0.000 0.366 207 K N -0.047 120.350 120.400 -0.005 0.000 2.063 207 K HA -0.183 4.137 4.320 0.000 0.000 0.208 207 K C 1.767 178.366 176.600 -0.002 0.000 1.048 207 K CA 2.140 58.427 56.287 0.000 0.000 0.928 207 K CB -0.242 32.261 32.500 0.005 0.000 0.713 207 K HN 0.665 nan 8.250 nan 0.000 0.442 208 E N -0.768 119.429 120.200 -0.006 0.000 2.150 208 E HA -0.114 4.236 4.350 0.000 0.000 0.193 208 E C 1.750 178.343 176.600 -0.012 0.000 0.985 208 E CA 0.999 57.395 56.400 -0.007 0.000 0.814 208 E CB -0.046 29.650 29.700 -0.008 0.000 0.752 208 E HN 0.526 nan 8.360 nan 0.000 0.466 209 G N 0.622 109.410 108.800 -0.021 0.000 2.920 209 G HA2 -0.051 3.909 3.960 0.000 0.000 0.208 209 G HA3 -0.051 3.909 3.960 0.000 0.000 0.208 209 G C 1.527 176.422 174.900 -0.009 0.000 1.159 209 G CA -0.131 44.954 45.100 -0.025 0.000 0.784 209 G HN 0.051 nan 8.290 nan 0.000 0.535 210 V N 0.976 120.890 119.914 0.000 0.000 2.370 210 V HA -0.262 3.858 4.120 0.000 0.000 0.252 210 V C 2.617 178.725 176.094 0.023 0.000 1.068 210 V CA 1.781 64.089 62.300 0.013 0.000 1.061 210 V CB -0.391 31.440 31.823 0.014 0.000 0.656 210 V HN 0.452 nan 8.190 nan 0.000 0.455 211 I N 1.049 121.633 120.570 0.024 0.000 2.248 211 I HA -0.266 3.904 4.170 0.000 0.000 0.248 211 I C 2.689 178.842 176.117 0.060 0.000 1.107 211 I CA 2.069 63.394 61.300 0.042 0.000 1.373 211 I CB -0.408 37.617 38.000 0.041 0.000 1.055 211 I HN 0.475 nan 8.210 nan 0.000 0.418 212 S N 0.384 116.110 115.700 0.043 0.000 2.442 212 S HA -0.183 4.287 4.470 0.000 0.000 0.236 212 S C 2.087 176.724 174.600 0.062 0.000 1.007 212 S CA 0.896 59.126 58.200 0.051 0.000 0.965 212 S CB -0.611 62.595 63.200 0.011 0.000 0.773 212 S HN 0.573 nan 8.310 nan 0.000 0.504 213 R N 0.182 120.714 120.500 0.054 0.000 2.275 213 R HA 0.315 4.655 4.340 0.000 0.000 0.199 213 R C 1.558 177.892 176.300 0.057 0.000 0.989 213 R CA 0.730 56.868 56.100 0.064 0.000 1.016 213 R CB -0.221 30.118 30.300 0.065 0.000 0.918 213 R HN 0.454 nan 8.270 nan 0.000 0.473 214 L N -1.005 120.251 121.223 0.055 0.000 2.575 214 L HA 0.296 4.636 4.340 0.000 0.000 0.228 214 L C 1.525 178.423 176.870 0.047 0.000 1.075 214 L CA 0.028 54.894 54.840 0.044 0.000 0.867 214 L CB 0.370 42.452 42.059 0.038 0.000 1.097 214 L HN -0.012 nan 8.230 nan 0.000 0.485 215 A N 0.151 123.018 122.820 0.079 0.000 2.577 215 A HA 0.403 4.723 4.320 0.000 0.000 0.280 215 A C 1.827 179.454 177.584 0.071 0.000 1.331 215 A CA 0.395 52.475 52.037 0.072 0.000 0.935 215 A CB -0.553 18.552 19.000 0.175 0.000 1.082 215 A HN 0.295 nan 8.150 nan 0.000 0.525 216 G N -0.222 108.616 108.800 0.065 0.000 2.471 216 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 216 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 216 G C 1.171 176.082 174.900 0.018 0.000 1.125 216 G CA 0.969 46.108 45.100 0.064 0.000 0.775 216 G HN 0.643 nan 8.290 nan 0.000 0.548 217 E N -0.353 119.838 120.200 -0.014 0.000 2.347 217 E HA -0.016 4.334 4.350 0.000 0.000 0.196 217 E C 2.297 178.841 176.600 -0.094 0.000 1.008 217 E CA 0.374 56.757 56.400 -0.028 0.000 0.852 217 E CB 0.149 29.851 29.700 0.003 0.000 0.783 217 E HN 0.337 nan 8.360 nan 0.000 0.505 218 V N -0.442 119.346 119.914 -0.209 0.000 2.492 218 V HA -0.065 4.055 4.120 0.000 0.000 0.241 218 V C 1.428 177.279 176.094 -0.406 0.000 1.041 218 V CA 1.144 63.186 62.300 -0.429 0.000 1.057 218 V CB -0.267 31.049 31.823 -0.844 0.000 0.711 218 V HN 0.264 nan 8.190 nan 0.000 0.468 219 F N 0.585 120.531 119.950 -0.008 0.000 2.765 219 F HA 0.462 4.989 4.527 0.000 0.000 0.302 219 F C 1.710 177.501 175.800 -0.015 0.000 1.111 219 F CA 0.689 58.680 58.000 -0.015 0.000 1.359 219 F CB 0.480 39.471 39.000 -0.015 0.000 1.097 219 F HN 0.316 nan 8.300 nan 0.000 0.577 220 G N 0.639 109.512 108.800 0.121 0.000 2.135 220 G HA2 -0.230 3.730 3.960 0.000 0.000 0.183 220 G HA3 -0.230 3.730 3.960 0.000 0.000 0.183 220 G C -0.012 174.927 174.900 0.065 0.000 1.004 220 G CA 0.020 45.163 45.100 0.072 0.000 0.677 220 G HN 0.274 nan 8.290 nan 0.000 0.512 221 S N 0.015 115.758 115.700 0.072 0.000 2.452 221 S HA 0.680 5.150 4.470 0.000 0.000 0.284 221 S C 1.511 176.133 174.600 0.037 0.000 1.171 221 S CA 0.765 58.999 58.200 0.057 0.000 1.064 221 S CB 1.139 64.380 63.200 0.069 0.000 0.967 221 S HN 1.520 nan 8.310 nan 0.000 0.484 222 A N 4.019 126.856 122.820 0.028 0.000 2.167 222 A HA 0.611 4.931 4.320 0.000 0.000 0.214 222 A C 0.899 178.481 177.584 -0.004 0.000 1.151 222 A CA 0.724 52.766 52.037 0.008 0.000 0.735 222 A CB -0.306 18.696 19.000 0.003 0.000 0.802 222 A HN 1.259 nan 8.150 nan 0.000 0.467 223 A N -2.434 120.391 122.820 0.007 0.000 2.610 223 A HA 0.696 5.016 4.320 0.000 0.000 0.291 223 A C -0.469 177.119 177.584 0.008 0.000 1.086 223 A CA 0.211 52.234 52.037 -0.023 0.000 0.677 223 A CB 0.808 19.770 19.000 -0.063 0.000 1.278 223 A HN 0.493 nan 8.150 nan 0.000 0.414 224 T N -0.406 114.124 114.554 -0.040 0.000 2.868 224 T HA 0.676 5.026 4.350 0.000 0.000 0.306 224 T C -1.812 172.862 174.700 -0.044 0.000 1.224 224 T CA -0.278 61.855 62.100 0.054 0.000 1.012 224 T CB 0.624 69.526 68.868 0.056 0.000 1.221 224 T HN 0.516 nan 8.240 nan 0.000 0.499 225 F N 1.436 121.395 119.950 0.015 0.000 2.421 225 F HA 0.712 5.239 4.527 -0.000 0.000 0.337 225 F C 1.067 176.867 175.800 -0.000 0.000 1.105 225 F CA 0.040 58.045 58.000 0.009 0.000 1.049 225 F CB 1.992 41.001 39.000 0.014 0.000 1.139 225 F HN 0.745 nan 8.300 nan 0.000 0.479 226 G N 0.623 109.483 108.800 0.099 0.000 2.788 226 G HA2 0.768 4.728 3.960 0.000 0.000 0.293 226 G HA3 0.768 4.728 3.960 0.000 0.000 0.293 226 G C -1.874 173.046 174.900 0.033 0.000 1.305 226 G CA -0.957 44.174 45.100 0.052 0.000 1.005 226 G HN 0.834 nan 8.290 nan 0.000 0.496 227 A N -0.782 122.037 122.820 -0.001 0.000 2.365 227 A HA 0.687 5.007 4.320 0.000 0.000 0.318 227 A C 0.490 178.017 177.584 -0.095 0.000 1.091 227 A CA -0.506 51.515 52.037 -0.027 0.000 0.763 227 A CB 1.910 20.911 19.000 0.001 0.000 1.248 227 A HN 0.745 nan 8.150 nan 0.000 0.442 228 V N 1.618 121.422 119.914 -0.184 0.000 2.326 228 V HA -0.050 4.070 4.120 0.000 0.000 0.238 228 V C 1.849 177.851 176.094 -0.154 0.000 1.038 228 V CA 2.547 64.673 62.300 -0.289 0.000 1.032 228 V CB -0.358 31.003 31.823 -0.770 0.000 0.675 228 V HN 1.024 nan 8.190 nan 0.000 0.467 229 K N 0.034 120.378 120.400 -0.092 0.000 2.485 229 K HA 0.251 4.571 4.320 0.000 0.000 0.200 229 K C 0.587 177.189 176.600 0.003 0.000 1.344 229 K CA -0.082 56.190 56.287 -0.024 0.000 0.948 229 K CB 0.039 32.544 32.500 0.009 0.000 1.454 229 K HN 0.526 nan 8.250 nan 0.000 0.502 230 Q N 1.074 120.888 119.800 0.022 0.000 2.301 230 Q HA 0.764 5.104 4.340 0.000 0.000 0.267 230 Q C -1.018 174.996 176.000 0.023 0.000 1.035 230 Q CA -1.294 54.524 55.803 0.024 0.000 0.856 230 Q CB 2.059 30.813 28.738 0.027 0.000 1.337 230 Q HN 0.086 nan 8.270 nan 0.000 0.450 231 A N 1.114 123.948 122.820 0.023 0.000 2.310 231 A HA 0.389 4.709 4.320 0.000 0.000 0.299 231 A C 0.626 178.225 177.584 0.025 0.000 1.147 231 A CA -0.216 51.838 52.037 0.030 0.000 0.818 231 A CB 0.855 19.873 19.000 0.031 0.000 1.096 231 A HN 0.919 nan 8.150 nan 0.000 0.495 232 S N 0.543 116.260 115.700 0.028 0.000 2.556 232 S HA 0.551 5.021 4.470 0.000 0.000 0.216 232 S C 0.396 175.013 174.600 0.028 0.000 0.970 232 S CA 0.516 58.724 58.200 0.013 0.000 0.912 232 S CB -0.206 62.996 63.200 0.003 0.000 0.790 232 S HN 2.041 nan 8.310 nan 0.000 0.504 233 A N 1.152 123.991 122.820 0.032 0.000 2.594 233 A HA 0.704 5.024 4.320 0.000 0.000 0.296 233 A C -3.318 174.291 177.584 0.041 0.000 1.061 233 A CA -1.512 50.564 52.037 0.065 0.000 0.689 233 A CB 0.240 19.256 19.000 0.026 0.000 1.280 233 A HN 0.152 nan 8.150 nan 0.000 0.406 234 P HA 0.342 nan 4.420 nan 0.000 0.261 234 P C 1.109 178.408 177.300 -0.002 0.000 1.183 234 P CA 2.117 65.234 63.100 0.027 0.000 0.761 234 P CB 0.621 32.338 31.700 0.028 0.000 0.785 235 G N 2.108 110.912 108.800 0.007 0.000 2.307 235 G HA2 -0.196 3.764 3.960 0.000 0.000 0.210 235 G HA3 -0.196 3.764 3.960 0.000 0.000 0.210 235 G C 0.057 174.968 174.900 0.018 0.000 1.005 235 G CA -0.513 44.590 45.100 0.004 0.000 0.634 235 G HN 0.559 nan 8.290 nan 0.000 0.496 236 Q N 1.691 121.508 119.800 0.029 0.000 2.361 236 Q HA 0.492 4.832 4.340 0.000 0.000 0.276 236 Q C 0.939 176.959 176.000 0.035 0.000 1.022 236 Q CA 0.737 56.570 55.803 0.049 0.000 0.898 236 Q CB 0.936 29.715 28.738 0.069 0.000 1.246 236 Q HN 0.742 nan 8.270 nan 0.000 0.410 237 I N -1.676 118.914 120.570 0.033 0.000 2.982 237 I HA 0.699 4.869 4.170 0.000 0.000 0.312 237 I C -0.161 175.965 176.117 0.015 0.000 1.041 237 I CA -1.451 59.862 61.300 0.022 0.000 1.053 237 I CB 1.193 39.205 38.000 0.020 0.000 1.248 237 I HN 0.592 nan 8.210 nan 0.000 0.471 238 A N 2.596 125.420 122.820 0.006 0.000 2.565 238 A HA 0.258 4.578 4.320 0.000 0.000 0.237 238 A C 1.381 178.963 177.584 -0.003 0.000 1.053 238 A CA 0.245 52.279 52.037 -0.005 0.000 0.755 238 A CB 0.111 19.107 19.000 -0.007 0.000 0.980 238 A HN 0.975 nan 8.150 nan 0.000 0.506 239 V N 1.136 121.043 119.914 -0.013 0.000 2.407 239 V HA -0.251 3.869 4.120 0.000 0.000 0.248 239 V C 1.767 177.866 176.094 0.008 0.000 1.055 239 V CA 2.108 64.409 62.300 0.001 0.000 1.049 239 V CB -1.079 30.752 31.823 0.013 0.000 0.662 239 V HN 0.837 nan 8.190 nan 0.000 0.455 240 N N 0.908 119.610 118.700 0.003 0.000 2.166 240 N HA -0.175 4.565 4.740 0.000 0.000 0.186 240 N C 1.581 177.092 175.510 0.003 0.000 1.019 240 N CA 1.927 54.979 53.050 0.003 0.000 0.856 240 N CB -0.441 38.045 38.487 -0.001 0.000 0.993 240 N HN 0.560 nan 8.380 nan 0.000 0.426 241 D N 1.066 121.468 120.400 0.004 0.000 2.097 241 D HA -0.102 4.538 4.640 0.000 0.000 0.195 241 D C 2.084 178.389 176.300 0.008 0.000 0.989 241 D CA 0.370 54.373 54.000 0.006 0.000 0.827 241 D CB -0.394 40.410 40.800 0.007 0.000 0.966 241 D HN 0.100 nan 8.370 nan 0.000 0.456 242 L N 1.052 122.281 121.223 0.010 0.000 2.012 242 L HA -0.131 4.209 4.340 0.000 0.000 0.210 242 L C 2.265 179.140 176.870 0.008 0.000 1.073 242 L CA 1.759 56.606 54.840 0.013 0.000 0.748 242 L CB -0.483 41.586 42.059 0.017 0.000 0.891 242 L HN -0.142 nan 8.230 nan 0.000 0.431 243 R N -1.062 119.441 120.500 0.005 0.000 2.096 243 R HA -0.124 4.216 4.340 0.000 0.000 0.235 243 R C 2.280 178.580 176.300 0.000 0.000 1.127 243 R CA 1.530 57.630 56.100 -0.001 0.000 0.968 243 R CB -0.210 30.089 30.300 -0.001 0.000 0.861 243 R HN 0.476 nan 8.270 nan 0.000 0.440 244 S N -0.270 115.432 115.700 0.004 0.000 2.359 244 S HA -0.137 4.333 4.470 0.000 0.000 0.224 244 S C 1.922 176.528 174.600 0.010 0.000 1.035 244 S CA 1.509 59.713 58.200 0.006 0.000 1.018 244 S CB -0.233 62.971 63.200 0.005 0.000 0.876 244 S HN 0.156 nan 8.310 nan 0.000 0.448 245 V N 2.437 122.357 119.914 0.010 0.000 2.343 245 V HA -0.171 3.949 4.120 0.000 0.000 0.247 245 V C 2.196 178.300 176.094 0.016 0.000 1.051 245 V CA 1.516 63.823 62.300 0.013 0.000 1.036 245 V CB -0.909 30.922 31.823 0.014 0.000 0.654 245 V HN 0.417 nan 8.190 nan 0.000 0.451 246 L N -1.157 120.074 121.223 0.012 0.000 2.042 246 L HA -0.238 4.102 4.340 0.000 0.000 0.210 246 L C 2.552 179.445 176.870 0.038 0.000 1.076 246 L CA 1.848 56.695 54.840 0.013 0.000 0.749 246 L CB -0.523 41.527 42.059 -0.014 0.000 0.893 246 L HN 0.311 nan 8.230 nan 0.000 0.432 247 M N -0.744 118.874 119.600 0.031 0.000 2.229 247 M HA -0.172 4.308 4.480 0.000 0.000 0.264 247 M C 2.243 178.588 176.300 0.075 0.000 1.063 247 M CA 1.639 56.979 55.300 0.067 0.000 1.114 247 M CB -0.203 32.418 32.600 0.036 0.000 1.387 247 M HN 0.179 nan 8.290 nan 0.000 0.420 248 I N -0.214 120.380 120.570 0.041 0.000 2.202 248 I HA -0.291 3.879 4.170 0.000 0.000 0.242 248 I C 2.151 178.279 176.117 0.019 0.000 1.091 248 I CA 0.843 62.157 61.300 0.023 0.000 1.368 248 I CB -0.248 37.759 38.000 0.012 0.000 1.058 248 I HN 0.217 nan 8.210 nan 0.000 0.410 249 L N 0.124 121.363 121.223 0.027 0.000 2.083 249 L HA -0.273 4.067 4.340 0.000 0.000 0.209 249 L C 2.549 179.437 176.870 0.029 0.000 1.083 249 L CA 1.920 56.769 54.840 0.014 0.000 0.752 249 L CB -1.543 40.523 42.059 0.011 0.000 0.899 249 L HN 0.395 nan 8.230 nan 0.000 0.433 250 H N -0.593 118.457 119.070 -0.035 0.000 2.389 250 H HA -0.045 4.511 4.556 0.000 0.000 0.299 250 H C 0.737 176.046 175.328 -0.031 0.000 1.081 250 H CA 1.140 57.167 56.048 -0.035 0.000 1.345 250 H CB 0.534 30.278 29.762 -0.029 0.000 1.393 250 H HN 0.297 nan 8.280 nan 0.000 0.520 251 N N 0.737 119.378 118.700 -0.099 0.000 2.295 251 N HA 0.152 4.892 4.740 0.000 0.000 0.221 251 N C -0.176 175.283 175.510 -0.085 0.000 1.129 251 N CA 0.213 53.191 53.050 -0.120 0.000 0.836 251 N CB 0.702 39.174 38.487 -0.025 0.000 1.040 251 N HN 0.284 nan 8.380 nan 0.000 0.494 252 A N 0.000 122.770 122.820 -0.084 0.000 2.254 252 A HA 0.000 4.320 4.320 0.000 0.000 0.244 252 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 252 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486