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 1h5w_1_B DATA FIRST_RESID 16 DATA SEQUENCE QRQKRNRWFI HYLNYLQSLA YQLFEWENLP PTINPSFLEK SIHQFGYVGF DATA SEQUENCE YKDPVISYIA CNGALSGQRD VYNQATVFRA ASPVYQKEFK LYNYRDMKEE DATA SEQUENCE DMGVVIYNND MAFPTTPTLE LFAAELAELK EIISVNQNAQ KTPVLIRAND DATA SEQUENCE NNQLSLKQVY NQYEGNAPVI FAHEALDSDS IEVFKTDAPY VVDKLNAQKN DATA SEQUENCE AVWNEMMTFL GIKNAXXXXX XXXXXXXXXS NDEQIESSGT VFLKSREEAC DATA SEQUENCE EKINELYGLN VKVKFRYDI 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 176.010 176.000 0.017 0.000 1.003 16 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 16 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 17 R N 1.487 122.001 120.500 0.022 0.000 3.951 17 R HA -0.253 4.087 4.340 -0.000 0.000 0.352 17 R C 0.761 177.094 176.300 0.055 0.000 1.178 17 R CA 1.583 57.703 56.100 0.033 0.000 0.949 17 R CB -1.355 28.956 30.300 0.017 0.000 1.452 17 R HN 0.714 nan 8.270 nan 0.000 0.540 18 Q N 0.575 120.408 119.800 0.055 0.000 2.170 18 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 18 Q C 1.624 177.689 176.000 0.108 0.000 0.976 18 Q CA 2.282 58.125 55.803 0.066 0.000 0.858 18 Q CB -0.034 28.732 28.738 0.048 0.000 0.907 18 Q HN 0.386 nan 8.270 nan 0.000 0.433 19 K N 0.267 120.746 120.400 0.131 0.000 2.002 19 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 19 K C 2.137 178.932 176.600 0.325 0.000 1.048 19 K CA 1.807 58.228 56.287 0.224 0.000 0.930 19 K CB -0.376 32.227 32.500 0.173 0.000 0.714 19 K HN 0.225 nan 8.250 nan 0.000 0.438 20 R N 0.166 120.802 120.500 0.227 0.000 2.083 20 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 20 R C 1.762 178.244 176.300 0.302 0.000 1.137 20 R CA 1.923 58.175 56.100 0.253 0.000 0.951 20 R CB -0.347 30.037 30.300 0.141 0.000 0.851 20 R HN 0.308 nan 8.270 nan 0.000 0.434 21 N N 0.529 119.353 118.700 0.207 0.000 2.120 21 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 21 N C 1.800 177.454 175.510 0.240 0.000 1.024 21 N CA 1.184 54.358 53.050 0.207 0.000 0.852 21 N CB -0.362 38.193 38.487 0.114 0.000 1.003 21 N HN 0.164 nan 8.380 nan 0.000 0.424 22 R N 0.202 120.800 120.500 0.164 0.000 2.081 22 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 22 R C 1.770 178.044 176.300 -0.044 0.000 1.131 22 R CA 1.325 57.435 56.100 0.017 0.000 0.960 22 R CB -0.677 29.575 30.300 -0.080 0.000 0.856 22 R HN 0.275 nan 8.270 nan 0.000 0.436 23 W N -0.719 120.658 121.300 0.128 0.000 2.467 23 W HA 0.027 4.687 4.660 0.000 0.000 0.275 23 W C 1.837 178.509 176.519 0.255 0.000 1.239 23 W CA 0.590 58.014 57.345 0.131 0.000 1.266 23 W CB -0.450 29.128 29.460 0.197 0.000 1.112 23 W HN 0.091 nan 8.180 nan 0.000 0.576 24 F N 0.895 121.060 119.950 0.358 0.000 2.134 24 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 24 F C 1.977 177.896 175.800 0.198 0.000 1.097 24 F CA 1.771 59.950 58.000 0.299 0.000 1.264 24 F CB -0.665 38.450 39.000 0.192 0.000 1.001 24 F HN -0.213 nan 8.300 nan 0.000 0.479 25 I N -0.215 120.388 120.570 0.055 0.000 2.226 25 I HA -0.336 3.833 4.170 -0.000 0.000 0.245 25 I C 2.527 178.550 176.117 -0.158 0.000 1.100 25 I CA 1.847 63.089 61.300 -0.098 0.000 1.374 25 I CB -0.835 37.174 38.000 0.016 0.000 1.057 25 I HN 0.271 nan 8.210 nan 0.000 0.413 26 H N 0.610 119.547 119.070 -0.223 0.000 2.290 26 H HA -0.246 4.310 4.556 -0.000 0.000 0.298 26 H C 2.149 177.362 175.328 -0.191 0.000 1.087 26 H CA 2.097 57.958 56.048 -0.313 0.000 1.291 26 H CB -0.561 28.854 29.762 -0.577 0.000 1.369 26 H HN 0.331 nan 8.280 nan 0.000 0.492 27 Y N -0.804 119.413 120.300 -0.138 0.000 2.181 27 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 27 Y C 2.562 178.367 175.900 -0.159 0.000 1.146 27 Y CA 0.687 58.746 58.100 -0.068 0.000 1.164 27 Y CB -0.207 38.353 38.460 0.166 0.000 0.982 27 Y HN 0.280 nan 8.280 nan 0.000 0.515 28 L N 0.659 121.759 121.223 -0.206 0.000 1.994 28 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 28 L C 1.818 178.562 176.870 -0.210 0.000 1.071 28 L CA 1.848 56.506 54.840 -0.302 0.000 0.745 28 L CB -0.907 40.789 42.059 -0.604 0.000 0.892 28 L HN 0.164 nan 8.230 nan 0.000 0.431 29 N N -1.424 117.159 118.700 -0.194 0.000 2.244 29 N HA -0.233 4.507 4.740 -0.000 0.000 0.183 29 N C 1.855 177.310 175.510 -0.090 0.000 1.016 29 N CA 1.410 54.377 53.050 -0.138 0.000 0.866 29 N CB -0.392 38.030 38.487 -0.107 0.000 0.980 29 N HN 0.439 nan 8.380 nan 0.000 0.430 30 Y N 2.022 122.158 120.300 -0.273 0.000 2.163 30 Y HA 0.007 4.557 4.550 -0.000 0.000 0.288 30 Y C 2.238 178.059 175.900 -0.132 0.000 1.136 30 Y CA 0.932 58.907 58.100 -0.208 0.000 1.147 30 Y CB -0.703 37.572 38.460 -0.308 0.000 0.987 30 Y HN -0.074 nan 8.280 nan 0.000 0.509 31 L N -0.156 120.981 121.223 -0.142 0.000 2.083 31 L HA -0.270 4.070 4.340 -0.000 0.000 0.209 31 L C 2.514 179.143 176.870 -0.401 0.000 1.083 31 L CA 1.612 56.269 54.840 -0.305 0.000 0.752 31 L CB -0.534 41.393 42.059 -0.221 0.000 0.899 31 L HN 0.267 nan 8.230 nan 0.000 0.433 32 Q N -0.556 118.987 119.800 -0.429 0.000 2.079 32 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 32 Q C 2.472 177.891 176.000 -0.967 0.000 0.974 32 Q CA 1.887 57.201 55.803 -0.815 0.000 0.840 32 Q CB -0.106 28.204 28.738 -0.713 0.000 0.898 32 Q HN 0.611 nan 8.270 nan 0.000 0.430 33 S N 0.564 115.999 115.700 -0.441 0.000 2.382 33 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 33 S C 1.949 176.446 174.600 -0.172 0.000 1.027 33 S CA 0.846 58.934 58.200 -0.186 0.000 0.991 33 S CB -0.477 62.726 63.200 0.006 0.000 0.823 33 S HN 0.279 nan 8.310 nan 0.000 0.469 34 L N 1.279 122.355 121.223 -0.245 0.000 2.027 34 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 34 L C 3.258 179.956 176.870 -0.287 0.000 1.074 34 L CA 1.168 55.865 54.840 -0.238 0.000 0.745 34 L CB -0.900 40.962 42.059 -0.330 0.000 0.898 34 L HN 0.472 nan 8.230 nan 0.000 0.433 35 A N -0.554 122.006 122.820 -0.434 0.000 1.877 35 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 35 A C 2.086 179.389 177.584 -0.469 0.000 1.186 35 A CA 1.380 53.088 52.037 -0.548 0.000 0.620 35 A CB -0.866 17.706 19.000 -0.714 0.000 0.822 35 A HN 0.349 nan 8.150 nan 0.000 0.443 36 Y N 0.739 120.816 120.300 -0.371 0.000 2.256 36 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 36 Y C 2.487 178.401 175.900 0.024 0.000 1.155 36 Y CA 1.416 59.441 58.100 -0.126 0.000 1.203 36 Y CB -0.821 37.605 38.460 -0.056 0.000 0.980 36 Y HN 0.695 nan 8.280 nan 0.000 0.530 37 Q N -0.570 119.302 119.800 0.120 0.000 2.319 37 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 37 Q C 1.527 177.546 176.000 0.031 0.000 0.896 37 Q CA 0.521 56.385 55.803 0.102 0.000 0.942 37 Q CB -0.743 28.041 28.738 0.077 0.000 1.083 37 Q HN 0.413 nan 8.270 nan 0.000 0.510 38 L N -0.320 120.862 121.223 -0.068 0.000 1.990 38 L HA -0.057 4.283 4.340 -0.000 0.000 0.213 38 L C 0.192 176.777 176.870 -0.476 0.000 1.072 38 L CA 1.182 55.832 54.840 -0.317 0.000 0.755 38 L CB -0.096 41.609 42.059 -0.589 0.000 0.889 38 L HN 0.248 nan 8.230 nan 0.000 0.432 39 F N -1.092 118.886 119.950 0.047 0.000 2.425 39 F HA 0.359 4.886 4.527 -0.000 0.000 0.331 39 F C 0.313 176.132 175.800 0.031 0.000 1.085 39 F CA -0.615 57.342 58.000 -0.072 0.000 1.028 39 F CB 1.171 40.069 39.000 -0.171 0.000 1.177 39 F HN -0.156 nan 8.300 nan 0.000 0.487 40 E N 1.907 122.178 120.200 0.118 0.000 2.199 40 E HA 0.329 4.679 4.350 -0.000 0.000 0.265 40 E C -1.931 174.682 176.600 0.021 0.000 0.882 40 E CA -0.678 55.800 56.400 0.131 0.000 0.759 40 E CB 1.111 30.866 29.700 0.092 0.000 1.148 40 E HN 0.536 nan 8.360 nan 0.000 0.412 41 W N 2.387 123.725 121.300 0.063 0.000 2.570 41 W HA 0.416 5.076 4.660 -0.000 0.000 0.337 41 W C -0.059 176.471 176.519 0.018 0.000 1.067 41 W CA -0.393 56.968 57.345 0.027 0.000 1.229 41 W CB 1.455 30.924 29.460 0.016 0.000 1.355 41 W HN 0.413 nan 8.180 nan 0.000 0.555 42 E N 1.476 121.802 120.200 0.210 0.000 2.343 42 E HA 0.256 4.606 4.350 -0.000 0.000 0.270 42 E C -0.398 176.266 176.600 0.106 0.000 0.895 42 E CA -0.821 55.654 56.400 0.125 0.000 0.767 42 E CB 1.662 31.399 29.700 0.062 0.000 1.248 42 E HN 0.434 nan 8.360 nan 0.000 0.440 43 N N 0.549 119.289 118.700 0.067 0.000 2.776 43 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 43 N C -0.797 174.726 175.510 0.022 0.000 1.112 43 N CA 0.702 53.773 53.050 0.035 0.000 0.733 43 N CB -1.462 37.039 38.487 0.023 0.000 1.097 43 N HN 0.459 nan 8.380 nan 0.000 0.558 44 L N 0.777 122.027 121.223 0.044 0.000 2.395 44 L HA 0.335 4.675 4.340 -0.000 0.000 0.269 44 L C -1.373 175.474 176.870 -0.039 0.000 1.133 44 L CA -1.378 53.472 54.840 0.016 0.000 0.812 44 L CB 0.240 42.325 42.059 0.045 0.000 1.125 44 L HN -0.203 nan 8.230 nan 0.000 0.452 45 P HA 0.015 nan 4.420 nan 0.000 0.267 45 P C -1.924 175.336 177.300 -0.066 0.000 1.200 45 P CA -0.859 62.156 63.100 -0.143 0.000 0.772 45 P CB 0.102 31.615 31.700 -0.312 0.000 0.855 46 P HA -0.136 nan 4.420 nan 0.000 0.225 46 P C 0.701 177.971 177.300 -0.049 0.000 1.148 46 P CA 1.421 64.501 63.100 -0.034 0.000 0.779 46 P CB -0.324 31.361 31.700 -0.026 0.000 0.780 47 T N -3.567 110.950 114.554 -0.062 0.000 3.129 47 T HA 0.148 4.498 4.350 -0.000 0.000 0.251 47 T C 0.902 175.525 174.700 -0.128 0.000 1.117 47 T CA -0.128 61.914 62.100 -0.097 0.000 1.034 47 T CB -0.233 68.569 68.868 -0.110 0.000 0.968 47 T HN -0.099 nan 8.240 nan 0.000 0.526 48 I N 3.355 123.867 120.570 -0.098 0.000 2.312 48 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 48 I C -0.075 176.012 176.117 -0.051 0.000 1.008 48 I CA -1.117 60.129 61.300 -0.089 0.000 1.226 48 I CB 0.815 38.796 38.000 -0.031 0.000 1.371 48 I HN 0.191 nan 8.210 nan 0.000 0.468 49 N N 10.169 128.838 118.700 -0.052 0.000 2.402 49 N HA 0.168 4.908 4.740 -0.000 0.000 0.252 49 N C -1.548 173.997 175.510 0.058 0.000 1.118 49 N CA -1.634 51.419 53.050 0.004 0.000 0.945 49 N CB 1.600 40.085 38.487 -0.004 0.000 1.147 49 N HN 0.310 nan 8.380 nan 0.000 0.495 50 P HA -0.155 nan 4.420 nan 0.000 0.216 50 P C 1.325 178.673 177.300 0.080 0.000 1.150 50 P CA 0.967 64.094 63.100 0.045 0.000 0.837 50 P CB 0.363 32.120 31.700 0.095 0.000 0.786 51 S N -1.007 114.753 115.700 0.100 0.000 2.356 51 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 51 S C 1.883 176.517 174.600 0.056 0.000 1.032 51 S CA 0.835 59.087 58.200 0.087 0.000 1.005 51 S CB -1.202 62.050 63.200 0.086 0.000 0.867 51 S HN 0.041 nan 8.310 nan 0.000 0.449 52 F N 1.757 121.681 119.950 -0.043 0.000 2.126 52 F HA -0.066 4.461 4.527 0.000 0.000 0.299 52 F C 1.915 177.682 175.800 -0.056 0.000 1.096 52 F CA 1.647 59.615 58.000 -0.053 0.000 1.255 52 F CB -0.542 38.437 39.000 -0.036 0.000 0.997 52 F HN 0.316 nan 8.300 nan 0.000 0.479 53 L N 0.669 121.974 121.223 0.137 0.000 1.971 53 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 53 L C 2.371 179.188 176.870 -0.088 0.000 1.072 53 L CA 2.073 56.909 54.840 -0.006 0.000 0.758 53 L CB -0.913 41.057 42.059 -0.148 0.000 0.889 53 L HN 0.083 nan 8.230 nan 0.000 0.433 54 E N -0.177 120.012 120.200 -0.018 0.000 2.107 54 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 54 E C 2.216 178.836 176.600 0.032 0.000 0.982 54 E CA 0.971 57.434 56.400 0.104 0.000 0.809 54 E CB -0.086 29.791 29.700 0.294 0.000 0.756 54 E HN 0.559 nan 8.360 nan 0.000 0.459 55 K N 0.413 120.681 120.400 -0.220 0.000 2.032 55 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 55 K C 2.367 178.715 176.600 -0.420 0.000 1.048 55 K CA 1.421 57.351 56.287 -0.594 0.000 0.927 55 K CB -0.119 31.923 32.500 -0.763 0.000 0.712 55 K HN -0.063 nan 8.250 nan 0.000 0.441 56 S N 1.363 116.821 115.700 -0.403 0.000 2.359 56 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 56 S C 2.013 176.543 174.600 -0.116 0.000 1.035 56 S CA 1.259 59.300 58.200 -0.264 0.000 1.018 56 S CB -0.298 62.762 63.200 -0.234 0.000 0.876 56 S HN 0.207 nan 8.310 nan 0.000 0.448 57 I N 0.914 121.436 120.570 -0.080 0.000 2.208 57 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 57 I C 2.464 178.565 176.117 -0.026 0.000 1.097 57 I CA 1.348 62.623 61.300 -0.041 0.000 1.363 57 I CB -0.474 37.493 38.000 -0.055 0.000 1.051 57 I HN 0.362 nan 8.210 nan 0.000 0.413 58 H N 0.688 119.792 119.070 0.057 0.000 2.357 58 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 58 H C 2.223 177.567 175.328 0.027 0.000 1.082 58 H CA 1.319 57.446 56.048 0.132 0.000 1.342 58 H CB -0.056 29.859 29.762 0.255 0.000 1.389 58 H HN 0.508 nan 8.280 nan 0.000 0.511 59 Q N -0.560 119.183 119.800 -0.095 0.000 2.187 59 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 59 Q C 1.301 176.969 176.000 -0.554 0.000 0.957 59 Q CA 1.009 56.561 55.803 -0.417 0.000 0.857 59 Q CB 0.224 28.454 28.738 -0.847 0.000 0.929 59 Q HN 0.415 nan 8.270 nan 0.000 0.453 60 F N -1.935 117.987 119.950 -0.046 0.000 2.727 60 F HA 0.336 4.863 4.527 -0.000 0.000 0.302 60 F C 1.404 177.142 175.800 -0.103 0.000 1.107 60 F CA 0.209 58.122 58.000 -0.145 0.000 1.277 60 F CB 1.219 39.988 39.000 -0.386 0.000 1.079 60 F HN 0.123 nan 8.300 nan 0.000 0.594 61 G N 0.321 109.201 108.800 0.134 0.000 2.195 61 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.224 61 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.224 61 G C -0.213 174.928 174.900 0.402 0.000 0.990 61 G CA 0.037 45.333 45.100 0.327 0.000 0.639 61 G HN 0.546 nan 8.290 nan 0.000 0.514 62 Y N -3.658 116.775 120.300 0.223 0.000 2.810 62 Y HA 0.718 5.268 4.550 -0.000 0.000 0.355 62 Y C -1.225 174.742 175.900 0.112 0.000 1.211 62 Y CA -0.903 57.243 58.100 0.076 0.000 1.112 62 Y CB 0.704 39.110 38.460 -0.090 0.000 1.383 62 Y HN 0.982 nan 8.280 nan 0.000 0.458 63 V N 0.570 120.562 119.914 0.131 0.000 3.087 63 V HA 0.906 5.026 4.120 -0.000 0.000 0.306 63 V C -0.358 175.712 176.094 -0.039 0.000 1.187 63 V CA -0.129 62.229 62.300 0.097 0.000 0.999 63 V CB 2.162 34.020 31.823 0.058 0.000 1.049 63 V HN 1.509 nan 8.190 nan 0.000 0.431 64 G N 2.469 111.158 108.800 -0.184 0.000 2.389 64 G HA2 0.616 4.576 3.960 -0.000 0.000 0.317 64 G HA3 0.616 4.576 3.960 -0.000 0.000 0.317 64 G C -1.565 173.372 174.900 0.062 0.000 1.137 64 G CA -0.320 44.538 45.100 -0.404 0.000 0.870 64 G HN 0.687 nan 8.290 nan 0.000 0.496 65 F N 2.680 122.614 119.950 -0.026 0.000 2.496 65 F HA 0.595 5.122 4.527 -0.000 0.000 0.341 65 F C -1.427 174.385 175.800 0.020 0.000 1.134 65 F CA -1.146 56.856 58.000 0.004 0.000 0.968 65 F CB 1.507 40.511 39.000 0.008 0.000 1.205 65 F HN 0.464 nan 8.300 nan 0.000 0.436 66 Y N 5.641 125.641 120.300 -0.500 0.000 2.457 66 Y HA 0.367 4.917 4.550 -0.000 0.000 0.343 66 Y C -1.098 174.438 175.900 -0.608 0.000 0.994 66 Y CA -1.549 56.206 58.100 -0.575 0.000 1.031 66 Y CB 1.472 39.420 38.460 -0.852 0.000 1.246 66 Y HN 0.545 nan 8.280 nan 0.000 0.449 67 K N 5.609 125.222 120.400 -1.312 0.000 2.183 67 K HA 0.087 4.407 4.320 -0.000 0.000 0.272 67 K C -0.633 175.046 176.600 -1.534 0.000 1.113 67 K CA -0.263 55.111 56.287 -1.522 0.000 0.949 67 K CB -0.000 31.535 32.500 -1.608 0.000 1.365 67 K HN 0.745 nan 8.250 nan 0.000 0.420 68 D N 5.643 125.391 120.400 -1.086 0.000 2.383 68 D HA 0.025 4.665 4.640 -0.000 0.000 0.252 68 D C -1.340 174.723 176.300 -0.396 0.000 1.166 68 D CA -1.786 51.875 54.000 -0.566 0.000 0.879 68 D CB 1.538 42.254 40.800 -0.140 0.000 1.164 68 D HN 0.366 nan 8.370 nan 0.000 0.462 69 P HA -0.131 nan 4.420 nan 0.000 0.221 69 P C 1.305 178.532 177.300 -0.120 0.000 1.145 69 P CA 0.600 63.599 63.100 -0.168 0.000 0.795 69 P CB 0.568 32.224 31.700 -0.073 0.000 0.775 70 V N 0.384 120.250 119.914 -0.080 0.000 2.672 70 V HA 0.002 4.122 4.120 -0.000 0.000 0.242 70 V C 2.259 178.305 176.094 -0.080 0.000 1.059 70 V CA 1.126 63.394 62.300 -0.054 0.000 1.081 70 V CB -0.468 31.353 31.823 -0.002 0.000 0.752 70 V HN 0.058 nan 8.190 nan 0.000 0.472 71 I N -2.788 117.720 120.570 -0.103 0.000 3.927 71 I HA 0.530 4.700 4.170 -0.000 0.000 0.332 71 I C 0.684 176.673 176.117 -0.214 0.000 1.485 71 I CA 0.151 61.370 61.300 -0.135 0.000 1.131 71 I CB 0.419 38.347 38.000 -0.119 0.000 1.092 71 I HN 0.203 nan 8.210 nan 0.000 0.410 72 S N 0.626 116.156 115.700 -0.283 0.000 3.443 72 S HA -0.260 4.210 4.470 -0.000 0.000 0.635 72 S C -0.101 174.179 174.600 -0.532 0.000 2.555 72 S CA 0.260 58.214 58.200 -0.410 0.000 2.778 72 S CB -1.037 62.020 63.200 -0.237 0.000 0.331 72 S HN 0.554 nan 8.310 nan 0.000 1.765 73 Y N 1.118 121.130 120.300 -0.479 0.000 2.811 73 Y HA 0.421 4.971 4.550 -0.000 0.000 0.334 73 Y C 0.841 176.381 175.900 -0.600 0.000 1.247 73 Y CA 1.154 58.861 58.100 -0.656 0.000 1.526 73 Y CB 0.180 38.257 38.460 -0.639 0.000 1.284 73 Y HN 0.591 nan 8.280 nan 0.000 0.586 74 I N 2.057 122.299 120.570 -0.547 0.000 2.692 74 I HA 0.673 4.843 4.170 -0.000 0.000 0.293 74 I C -1.261 174.613 176.117 -0.404 0.000 1.200 74 I CA -0.933 60.088 61.300 -0.464 0.000 1.036 74 I CB 1.491 39.166 38.000 -0.541 0.000 1.258 74 I HN 0.642 nan 8.210 nan 0.000 0.421 75 A N 6.611 129.279 122.820 -0.252 0.000 2.276 75 A HA 0.685 5.005 4.320 -0.000 0.000 0.300 75 A C -0.524 177.116 177.584 0.093 0.000 1.235 75 A CA -0.342 51.683 52.037 -0.020 0.000 0.867 75 A CB 0.012 19.085 19.000 0.123 0.000 1.137 75 A HN 0.852 nan 8.150 nan 0.000 0.527 76 C N 1.955 121.380 119.300 0.208 0.000 2.797 76 C HA 0.727 5.187 4.460 -0.000 0.000 0.306 76 C C -0.419 174.837 174.990 0.442 0.000 1.207 76 C CA -1.363 57.860 59.018 0.343 0.000 1.507 76 C CB 1.126 29.117 27.740 0.418 0.000 2.028 76 C HN 0.786 nan 8.230 nan 0.000 0.475 77 N N 0.490 119.430 118.700 0.401 0.000 2.495 77 N HA 0.793 5.533 4.740 -0.000 0.000 0.280 77 N C 0.330 175.981 175.510 0.235 0.000 1.168 77 N CA 0.575 53.780 53.050 0.257 0.000 0.978 77 N CB 2.026 40.474 38.487 -0.065 0.000 1.191 77 N HN 1.275 nan 8.380 nan 0.000 0.497 78 G N -0.989 107.858 108.800 0.078 0.000 2.441 78 G HA2 0.521 4.481 3.960 -0.000 0.000 0.225 78 G HA3 0.521 4.481 3.960 -0.000 0.000 0.225 78 G C -2.041 172.663 174.900 -0.327 0.000 1.200 78 G CA -0.079 44.867 45.100 -0.257 0.000 0.947 78 G HN 0.685 nan 8.290 nan 0.000 0.484 79 A N -0.575 121.886 122.820 -0.599 0.000 2.386 79 A HA 0.796 5.116 4.320 -0.000 0.000 0.311 79 A C -0.509 176.755 177.584 -0.534 0.000 1.068 79 A CA -0.568 51.256 52.037 -0.354 0.000 0.743 79 A CB 1.179 20.050 19.000 -0.215 0.000 1.258 79 A HN 0.872 nan 8.150 nan 0.000 0.429 80 L N 2.058 123.100 121.223 -0.302 0.000 2.360 80 L HA 0.252 4.592 4.340 -0.000 0.000 0.276 80 L C 1.222 177.994 176.870 -0.164 0.000 1.121 80 L CA -0.152 54.554 54.840 -0.224 0.000 0.845 80 L CB 1.101 43.045 42.059 -0.192 0.000 1.143 80 L HN 0.807 nan 8.230 nan 0.000 0.452 81 S N 2.281 117.891 115.700 -0.149 0.000 2.576 81 S HA 0.110 4.580 4.470 -0.000 0.000 0.272 81 S C 1.331 175.894 174.600 -0.061 0.000 1.352 81 S CA 0.095 58.228 58.200 -0.110 0.000 1.021 81 S CB 1.259 64.401 63.200 -0.096 0.000 0.887 81 S HN 0.789 nan 8.310 nan 0.000 0.542 82 G N 1.294 110.064 108.800 -0.049 0.000 2.511 82 G HA2 0.017 3.977 3.960 -0.000 0.000 0.217 82 G HA3 0.017 3.977 3.960 -0.000 0.000 0.217 82 G C 0.210 175.100 174.900 -0.018 0.000 1.133 82 G CA -0.050 45.033 45.100 -0.028 0.000 0.792 82 G HN 0.796 nan 8.290 nan 0.000 0.539 83 Q N 1.240 121.028 119.800 -0.020 0.000 2.283 83 Q HA 0.213 4.553 4.340 -0.000 0.000 0.269 83 Q C -0.279 175.722 176.000 0.001 0.000 1.187 83 Q CA 0.400 56.197 55.803 -0.010 0.000 0.922 83 Q CB 0.222 28.954 28.738 -0.009 0.000 1.323 83 Q HN 0.336 nan 8.270 nan 0.000 0.432 84 R N 2.127 122.628 120.500 0.002 0.000 2.514 84 R HA 0.176 4.515 4.340 -0.000 0.000 0.301 84 R C -0.304 175.998 176.300 0.003 0.000 0.962 84 R CA -0.923 55.182 56.100 0.009 0.000 0.882 84 R CB 1.022 31.327 30.300 0.008 0.000 1.143 84 R HN 0.599 nan 8.270 nan 0.000 0.452 85 D N 1.302 121.710 120.400 0.014 0.000 2.314 85 D HA -0.089 4.551 4.640 -0.000 0.000 0.252 85 D C 1.335 177.590 176.300 -0.076 0.000 1.295 85 D CA -0.419 53.571 54.000 -0.016 0.000 0.995 85 D CB 0.297 41.118 40.800 0.035 0.000 1.125 85 D HN 0.252 nan 8.370 nan 0.000 0.537 86 V N -3.286 116.503 119.914 -0.208 0.000 3.186 86 V HA -0.100 4.020 4.120 -0.000 0.000 0.270 86 V C 0.950 176.913 176.094 -0.219 0.000 1.149 86 V CA 0.952 63.083 62.300 -0.283 0.000 1.160 86 V CB -1.818 29.734 31.823 -0.452 0.000 0.758 86 V HN 0.547 nan 8.190 nan 0.000 0.516 87 Y N 0.378 120.685 120.300 0.012 0.000 2.660 87 Y HA 0.365 4.915 4.550 -0.000 0.000 0.254 87 Y C 1.279 177.158 175.900 -0.036 0.000 1.176 87 Y CA -0.110 57.980 58.100 -0.017 0.000 1.195 87 Y CB -0.203 38.239 38.460 -0.029 0.000 1.190 87 Y HN 0.385 nan 8.280 nan 0.000 0.535 88 N N 1.696 120.450 118.700 0.089 0.000 2.741 88 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 88 N C -0.950 174.573 175.510 0.020 0.000 1.115 88 N CA 0.161 53.233 53.050 0.038 0.000 0.724 88 N CB -0.466 38.035 38.487 0.024 0.000 1.090 88 N HN 0.535 nan 8.380 nan 0.000 0.558 89 Q N 0.539 120.364 119.800 0.041 0.000 2.307 89 Q HA 0.624 4.964 4.340 -0.000 0.000 0.262 89 Q C 0.138 176.164 176.000 0.044 0.000 0.961 89 Q CA -0.232 55.586 55.803 0.024 0.000 0.882 89 Q CB 1.766 30.522 28.738 0.030 0.000 1.264 89 Q HN 0.362 nan 8.270 nan 0.000 0.446 90 A N 1.646 124.498 122.820 0.053 0.000 2.547 90 A HA 0.120 4.440 4.320 -0.000 0.000 0.233 90 A C 0.910 178.539 177.584 0.074 0.000 1.067 90 A CA 0.634 52.703 52.037 0.053 0.000 0.763 90 A CB 0.101 19.133 19.000 0.053 0.000 1.007 90 A HN 0.903 nan 8.150 nan 0.000 0.506 91 T N -2.018 112.572 114.554 0.061 0.000 3.004 91 T HA 0.434 4.784 4.350 -0.000 0.000 0.266 91 T C 0.038 174.784 174.700 0.077 0.000 0.986 91 T CA 0.362 62.513 62.100 0.084 0.000 0.902 91 T CB -0.156 68.759 68.868 0.078 0.000 1.118 91 T HN 0.551 nan 8.240 nan 0.000 0.522 92 V N 1.494 121.427 119.914 0.031 0.000 2.841 92 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 92 V C -1.715 174.327 176.094 -0.086 0.000 1.090 92 V CA -1.248 61.037 62.300 -0.026 0.000 0.930 92 V CB 2.446 34.238 31.823 -0.052 0.000 1.014 92 V HN 0.428 nan 8.190 nan 0.000 0.425 93 F N 4.102 123.777 119.950 -0.459 0.000 2.482 93 F HA 0.621 5.148 4.527 -0.000 0.000 0.331 93 F C 0.403 175.836 175.800 -0.610 0.000 1.115 93 F CA -0.564 57.087 58.000 -0.582 0.000 0.955 93 F CB 1.519 39.989 39.000 -0.883 0.000 1.136 93 F HN 0.346 nan 8.300 nan 0.000 0.452 94 R N 5.129 125.111 120.500 -0.863 0.000 2.346 94 R HA 0.514 4.854 4.340 -0.000 0.000 0.309 94 R C -0.530 175.421 176.300 -0.583 0.000 1.119 94 R CA -0.722 55.041 56.100 -0.561 0.000 1.112 94 R CB 0.966 31.038 30.300 -0.381 0.000 1.132 94 R HN 0.681 nan 8.270 nan 0.000 0.538 95 A N 2.085 124.761 122.820 -0.239 0.000 2.491 95 A HA 0.477 4.797 4.320 -0.000 0.000 0.261 95 A C 0.050 177.620 177.584 -0.023 0.000 1.101 95 A CA -0.052 52.046 52.037 0.102 0.000 0.772 95 A CB 0.350 19.657 19.000 0.511 0.000 1.043 95 A HN 0.716 nan 8.150 nan 0.000 0.501 96 A N 2.744 125.555 122.820 -0.014 0.000 2.446 96 A HA 0.686 5.006 4.320 -0.000 0.000 0.282 96 A C -0.261 177.335 177.584 0.020 0.000 1.102 96 A CA 0.044 52.059 52.037 -0.036 0.000 0.737 96 A CB 1.061 20.004 19.000 -0.095 0.000 1.212 96 A HN 1.448 nan 8.150 nan 0.000 0.434 97 S N 2.594 118.330 115.700 0.060 0.000 2.588 97 S HA 0.778 5.248 4.470 -0.000 0.000 0.275 97 S C -2.208 172.431 174.600 0.065 0.000 1.130 97 S CA -1.165 57.089 58.200 0.089 0.000 0.855 97 S CB 1.672 64.973 63.200 0.168 0.000 1.116 97 S HN 0.454 nan 8.310 nan 0.000 0.472 98 P HA 0.054 nan 4.420 nan 0.000 0.239 98 P C 0.709 178.039 177.300 0.051 0.000 1.184 98 P CA 0.629 63.756 63.100 0.044 0.000 0.760 98 P CB 0.107 31.834 31.700 0.044 0.000 0.884 99 V N -2.908 117.053 119.914 0.079 0.000 3.539 99 V HA 0.189 4.309 4.120 -0.000 0.000 0.262 99 V C 0.244 176.435 176.094 0.161 0.000 1.381 99 V CA 0.198 62.551 62.300 0.089 0.000 1.060 99 V CB -0.107 31.757 31.823 0.068 0.000 0.842 99 V HN -0.013 nan 8.190 nan 0.000 0.445 100 Y N 1.060 121.370 120.300 0.016 0.000 2.457 100 Y HA 0.685 5.235 4.550 -0.000 0.000 0.343 100 Y C -0.710 175.214 175.900 0.040 0.000 0.994 100 Y CA -1.007 57.110 58.100 0.028 0.000 1.031 100 Y CB 1.817 40.297 38.460 0.033 0.000 1.246 100 Y HN 0.128 nan 8.280 nan 0.000 0.449 101 Q N 5.266 124.710 119.800 -0.594 0.000 2.271 101 Q HA 0.568 4.908 4.340 -0.000 0.000 0.268 101 Q C -2.068 173.578 176.000 -0.589 0.000 1.021 101 Q CA -0.930 54.617 55.803 -0.427 0.000 0.802 101 Q CB 1.792 30.401 28.738 -0.215 0.000 1.282 101 Q HN 0.644 nan 8.270 nan 0.000 0.431 102 K N 2.062 122.238 120.400 -0.373 0.000 2.580 102 K HA 0.208 4.528 4.320 -0.000 0.000 0.258 102 K C -2.180 174.362 176.600 -0.097 0.000 0.936 102 K CA -0.362 55.791 56.287 -0.224 0.000 0.852 102 K CB 1.807 34.181 32.500 -0.209 0.000 1.329 102 K HN 0.576 nan 8.250 nan 0.000 0.430 103 E N 4.556 124.694 120.200 -0.103 0.000 2.151 103 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 103 E C -1.279 175.281 176.600 -0.066 0.000 0.936 103 E CA -0.784 55.523 56.400 -0.156 0.000 0.777 103 E CB 0.625 30.249 29.700 -0.128 0.000 1.108 103 E HN 0.425 nan 8.360 nan 0.000 0.401 104 F N 1.008 120.903 119.950 -0.092 0.000 2.613 104 F HA 0.548 5.075 4.527 -0.000 0.000 0.310 104 F C -0.852 174.966 175.800 0.030 0.000 1.085 104 F CA -1.335 56.603 58.000 -0.102 0.000 0.945 104 F CB 0.799 39.583 39.000 -0.360 0.000 1.298 104 F HN 0.128 nan 8.300 nan 0.000 0.455 105 K N 2.095 122.682 120.400 0.311 0.000 2.237 105 K HA 0.517 4.837 4.320 -0.000 0.000 0.270 105 K C -0.935 175.891 176.600 0.376 0.000 1.015 105 K CA -0.500 55.937 56.287 0.249 0.000 0.949 105 K CB 1.062 33.679 32.500 0.196 0.000 0.976 105 K HN 0.619 nan 8.250 nan 0.000 0.472 106 L N 3.098 124.491 121.223 0.284 0.000 2.289 106 L HA 0.232 4.572 4.340 -0.000 0.000 0.285 106 L C -0.334 176.709 176.870 0.288 0.000 1.049 106 L CA -0.928 54.097 54.840 0.309 0.000 0.804 106 L CB 0.351 42.545 42.059 0.226 0.000 1.195 106 L HN 0.505 nan 8.230 nan 0.000 0.428 107 Y N 3.968 124.353 120.300 0.141 0.000 2.402 107 Y HA 0.108 4.658 4.550 -0.000 0.000 0.333 107 Y C 0.608 176.541 175.900 0.055 0.000 1.076 107 Y CA 0.140 58.291 58.100 0.086 0.000 1.299 107 Y CB 0.425 38.898 38.460 0.021 0.000 1.197 107 Y HN 0.606 nan 8.280 nan 0.000 0.517 108 N N 3.333 121.827 118.700 -0.343 0.000 2.297 108 N HA -0.016 4.724 4.740 -0.000 0.000 0.247 108 N C -1.338 173.741 175.510 -0.719 0.000 1.138 108 N CA 0.257 53.013 53.050 -0.490 0.000 0.813 108 N CB 0.432 38.676 38.487 -0.404 0.000 1.496 108 N HN 0.435 nan 8.380 nan 0.000 0.480 109 Y N 1.959 122.044 120.300 -0.357 0.000 2.342 109 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 109 Y C 1.648 177.388 175.900 -0.266 0.000 1.067 109 Y CA -0.765 57.196 58.100 -0.231 0.000 1.128 109 Y CB 1.310 39.720 38.460 -0.083 0.000 1.200 109 Y HN -0.224 nan 8.280 nan 0.000 0.464 110 R N 0.566 121.054 120.500 -0.020 0.000 2.179 110 R HA -0.270 4.070 4.340 -0.000 0.000 0.238 110 R C 1.098 177.512 176.300 0.189 0.000 1.119 110 R CA 2.249 58.389 56.100 0.067 0.000 0.915 110 R CB -0.279 30.062 30.300 0.068 0.000 0.870 110 R HN 0.675 nan 8.270 nan 0.000 0.432 111 D N -0.220 120.270 120.400 0.150 0.000 2.347 111 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 111 D C 0.917 177.311 176.300 0.156 0.000 0.985 111 D CA 0.361 54.444 54.000 0.139 0.000 0.879 111 D CB 0.184 41.034 40.800 0.084 0.000 0.919 111 D HN 0.038 nan 8.370 nan 0.000 0.526 112 M N 1.101 120.812 119.600 0.185 0.000 2.843 112 M HA 0.020 4.500 4.480 -0.000 0.000 0.201 112 M C 0.666 177.129 176.300 0.271 0.000 1.148 112 M CA 0.173 55.579 55.300 0.176 0.000 1.054 112 M CB -1.236 31.468 32.600 0.172 0.000 1.810 112 M HN -0.177 nan 8.290 nan 0.000 0.464 113 K N 1.705 122.271 120.400 0.276 0.000 2.274 113 K HA 0.104 4.423 4.320 -0.000 0.000 0.255 113 K C 0.412 177.082 176.600 0.116 0.000 1.005 113 K CA 0.655 57.065 56.287 0.206 0.000 0.864 113 K CB 0.753 33.305 32.500 0.087 0.000 1.013 113 K HN 0.425 nan 8.250 nan 0.000 0.519 114 E N -0.804 119.417 120.200 0.035 0.000 1.729 114 E HA 0.136 4.486 4.350 -0.000 0.000 0.220 114 E C -1.354 175.252 176.600 0.010 0.000 1.866 114 E CA -0.612 55.814 56.400 0.043 0.000 1.096 114 E CB 0.514 30.268 29.700 0.089 0.000 1.402 114 E HN 0.489 nan 8.360 nan 0.000 0.619 115 E N 0.378 120.607 120.200 0.048 0.000 2.408 115 E HA 0.283 4.633 4.350 -0.000 0.000 0.275 115 E C -1.130 175.542 176.600 0.120 0.000 0.935 115 E CA 0.114 56.551 56.400 0.061 0.000 0.775 115 E CB 1.740 31.467 29.700 0.045 0.000 1.277 115 E HN 0.736 nan 8.360 nan 0.000 0.455 116 D N -0.378 120.125 120.400 0.171 0.000 2.911 116 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 116 D C -0.071 176.455 176.300 0.378 0.000 1.041 116 D CA 1.617 55.791 54.000 0.289 0.000 1.013 116 D CB -0.999 39.925 40.800 0.207 0.000 1.093 116 D HN 0.451 nan 8.370 nan 0.000 0.431 117 M N -1.114 118.658 119.600 0.286 0.000 2.471 117 M HA 0.705 5.185 4.480 -0.000 0.000 0.309 117 M C 0.724 177.197 176.300 0.288 0.000 1.186 117 M CA 0.151 55.635 55.300 0.307 0.000 1.008 117 M CB 2.109 34.853 32.600 0.241 0.000 1.551 117 M HN -0.009 nan 8.290 nan 0.000 0.477 118 G N 0.562 109.558 108.800 0.326 0.000 3.135 118 G HA2 0.707 4.667 3.960 -0.000 0.000 0.278 118 G HA3 0.707 4.667 3.960 -0.000 0.000 0.278 118 G C -1.692 173.423 174.900 0.358 0.000 1.302 118 G CA -0.796 44.427 45.100 0.204 0.000 0.880 118 G HN 0.686 nan 8.290 nan 0.000 0.574 119 V N -0.522 119.606 119.914 0.357 0.000 2.789 119 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 119 V C -0.528 175.673 176.094 0.179 0.000 1.073 119 V CA -0.709 61.759 62.300 0.281 0.000 0.921 119 V CB 1.904 33.866 31.823 0.232 0.000 1.009 119 V HN 0.524 nan 8.190 nan 0.000 0.426 120 V N 4.910 124.850 119.914 0.044 0.000 2.427 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 120 V C -0.180 175.794 176.094 -0.201 0.000 1.034 120 V CA -0.362 61.822 62.300 -0.194 0.000 0.893 120 V CB 1.649 33.235 31.823 -0.394 0.000 0.982 120 V HN 0.653 nan 8.190 nan 0.000 0.452 121 I N 5.634 126.114 120.570 -0.150 0.000 2.312 121 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 121 I C -0.727 175.358 176.117 -0.053 0.000 1.008 121 I CA -0.376 60.903 61.300 -0.036 0.000 1.226 121 I CB 0.654 38.663 38.000 0.014 0.000 1.371 121 I HN 0.493 nan 8.210 nan 0.000 0.468 122 Y N 4.528 124.897 120.300 0.115 0.000 2.320 122 Y HA 0.155 4.705 4.550 -0.000 0.000 0.324 122 Y C 1.452 177.394 175.900 0.071 0.000 1.190 122 Y CA -0.172 58.008 58.100 0.133 0.000 1.215 122 Y CB 0.715 39.215 38.460 0.067 0.000 1.221 122 Y HN 0.530 nan 8.280 nan 0.000 0.486 123 N N 1.195 120.057 118.700 0.271 0.000 2.270 123 N HA -0.129 4.610 4.740 -0.000 0.000 0.181 123 N C -0.515 175.063 175.510 0.113 0.000 1.016 123 N CA 0.699 53.857 53.050 0.181 0.000 0.870 123 N CB 0.140 38.780 38.487 0.254 0.000 0.979 123 N HN 0.862 nan 8.380 nan 0.000 0.431 124 N N -1.435 117.299 118.700 0.058 0.000 3.261 124 N HA -0.008 4.732 4.740 -0.000 0.000 0.248 124 N C -1.212 174.209 175.510 -0.148 0.000 1.498 124 N CA -0.520 52.451 53.050 -0.130 0.000 0.884 124 N CB 0.280 38.584 38.487 -0.305 0.000 1.428 124 N HN -0.271 nan 8.380 nan 0.000 0.517 125 D N -0.071 120.191 120.400 -0.230 0.000 2.384 125 D HA 0.045 4.685 4.640 -0.000 0.000 0.222 125 D C 0.956 177.034 176.300 -0.370 0.000 0.976 125 D CA 1.159 54.984 54.000 -0.290 0.000 0.915 125 D CB 0.046 40.700 40.800 -0.243 0.000 0.896 125 D HN 0.350 nan 8.370 nan 0.000 0.523 126 M N -1.052 118.298 119.600 -0.417 0.000 2.333 126 M HA 0.324 4.804 4.480 -0.000 0.000 0.257 126 M C 0.884 176.871 176.300 -0.522 0.000 1.078 126 M CA -0.043 54.850 55.300 -0.678 0.000 1.005 126 M CB 0.006 31.830 32.600 -1.293 0.000 1.444 126 M HN -0.002 nan 8.290 nan 0.000 0.496 127 A N 0.992 123.722 122.820 -0.149 0.000 2.826 127 A HA -0.222 4.098 4.320 -0.000 0.000 0.274 127 A C 0.044 177.867 177.584 0.397 0.000 1.443 127 A CA 0.599 52.797 52.037 0.269 0.000 0.833 127 A CB -2.672 16.528 19.000 0.333 0.000 1.023 127 A HN 0.503 nan 8.150 nan 0.000 0.600 128 F N 0.783 120.862 119.950 0.216 0.000 2.410 128 F HA 0.398 4.925 4.527 -0.000 0.000 0.348 128 F C -0.988 174.963 175.800 0.252 0.000 1.106 128 F CA -2.110 56.019 58.000 0.214 0.000 1.163 128 F CB 1.130 40.233 39.000 0.170 0.000 1.129 128 F HN 0.140 nan 8.300 nan 0.000 0.516 129 P HA 0.072 nan 4.420 nan 0.000 0.274 129 P C -0.096 177.420 177.300 0.361 0.000 1.246 129 P CA -0.196 63.096 63.100 0.320 0.000 0.795 129 P CB 1.182 33.007 31.700 0.209 0.000 1.006 130 T N -0.573 114.209 114.554 0.379 0.000 3.009 130 T HA -0.047 4.303 4.350 -0.000 0.000 0.258 130 T C 1.753 176.594 174.700 0.235 0.000 1.063 130 T CA 1.319 63.671 62.100 0.420 0.000 1.139 130 T CB -0.854 68.313 68.868 0.499 0.000 0.890 130 T HN 0.441 nan 8.240 nan 0.000 0.471 131 T N 3.244 117.898 114.554 0.165 0.000 2.592 131 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 131 T C -0.465 174.284 174.700 0.081 0.000 1.060 131 T CA 1.803 63.956 62.100 0.088 0.000 1.167 131 T CB -1.442 67.465 68.868 0.065 0.000 0.863 131 T HN 0.401 nan 8.240 nan 0.000 0.431 132 P HA -0.098 nan 4.420 nan 0.000 0.216 132 P C 1.432 178.769 177.300 0.062 0.000 1.150 132 P CA 1.394 64.533 63.100 0.065 0.000 0.843 132 P CB -0.377 31.343 31.700 0.034 0.000 0.787 133 T N 0.719 115.312 114.554 0.064 0.000 2.777 133 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 133 T C 1.984 176.740 174.700 0.093 0.000 1.040 133 T CA 0.972 63.088 62.100 0.027 0.000 1.141 133 T CB -0.745 68.045 68.868 -0.130 0.000 0.868 133 T HN 0.077 nan 8.240 nan 0.000 0.444 134 L N 0.719 121.967 121.223 0.042 0.000 2.083 134 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 134 L C 2.694 179.613 176.870 0.082 0.000 1.083 134 L CA 1.437 56.283 54.840 0.009 0.000 0.752 134 L CB -0.636 41.376 42.059 -0.077 0.000 0.899 134 L HN 0.335 nan 8.230 nan 0.000 0.433 135 E N 0.081 120.346 120.200 0.108 0.000 2.110 135 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 135 E C 2.108 178.859 176.600 0.251 0.000 0.988 135 E CA 0.964 57.492 56.400 0.213 0.000 0.804 135 E CB -0.102 29.735 29.700 0.228 0.000 0.745 135 E HN 0.248 nan 8.360 nan 0.000 0.458 136 L N 0.080 121.386 121.223 0.138 0.000 2.017 136 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 136 L C 1.872 178.713 176.870 -0.047 0.000 1.073 136 L CA 1.721 56.572 54.840 0.019 0.000 0.745 136 L CB -0.395 41.619 42.059 -0.075 0.000 0.894 136 L HN 0.015 nan 8.230 nan 0.000 0.432 137 F N -0.353 119.579 119.950 -0.030 0.000 2.206 137 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 137 F C 2.478 178.288 175.800 0.017 0.000 1.090 137 F CA 1.057 59.030 58.000 -0.044 0.000 1.323 137 F CB -1.037 37.889 39.000 -0.122 0.000 1.028 137 F HN 0.173 nan 8.300 nan 0.000 0.492 138 A N 0.045 123.006 122.820 0.234 0.000 1.933 138 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 138 A C 2.408 180.232 177.584 0.399 0.000 1.175 138 A CA 1.730 53.905 52.037 0.230 0.000 0.628 138 A CB -1.221 17.777 19.000 -0.003 0.000 0.814 138 A HN 0.295 nan 8.150 nan 0.000 0.444 139 A N -0.429 122.673 122.820 0.471 0.000 1.898 139 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 139 A C 1.981 179.661 177.584 0.160 0.000 1.181 139 A CA 2.064 54.324 52.037 0.373 0.000 0.620 139 A CB -0.421 18.668 19.000 0.148 0.000 0.819 139 A HN 0.510 nan 8.150 nan 0.000 0.442 140 E N 0.294 120.527 120.200 0.055 0.000 2.072 140 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 140 E C 1.839 178.435 176.600 -0.008 0.000 0.985 140 E CA 1.231 57.614 56.400 -0.028 0.000 0.801 140 E CB -0.427 29.189 29.700 -0.141 0.000 0.750 140 E HN 0.582 nan 8.360 nan 0.000 0.452 141 L N -0.153 121.059 121.223 -0.019 0.000 2.046 141 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 141 L C 2.501 179.343 176.870 -0.048 0.000 1.077 141 L CA 1.245 55.983 54.840 -0.170 0.000 0.747 141 L CB -0.584 41.132 42.059 -0.573 0.000 0.896 141 L HN 0.200 nan 8.230 nan 0.000 0.432 142 A N -0.369 122.568 122.820 0.196 0.000 1.969 142 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 142 A C 2.258 179.946 177.584 0.173 0.000 1.169 142 A CA 1.771 54.030 52.037 0.370 0.000 0.635 142 A CB -0.456 18.866 19.000 0.537 0.000 0.810 142 A HN 0.489 nan 8.150 nan 0.000 0.445 143 E N -0.174 120.086 120.200 0.099 0.000 2.072 143 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 143 E C 1.865 178.459 176.600 -0.009 0.000 0.985 143 E CA 0.968 57.389 56.400 0.035 0.000 0.801 143 E CB -0.192 29.513 29.700 0.008 0.000 0.750 143 E HN 0.619 nan 8.360 nan 0.000 0.452 144 L N 0.858 122.064 121.223 -0.028 0.000 2.093 144 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 144 L C 2.778 179.590 176.870 -0.097 0.000 1.085 144 L CA 0.912 55.715 54.840 -0.062 0.000 0.755 144 L CB -0.388 41.632 42.059 -0.066 0.000 0.904 144 L HN 0.078 nan 8.230 nan 0.000 0.435 145 K N 0.696 121.029 120.400 -0.111 0.000 2.097 145 K HA -0.245 4.074 4.320 -0.000 0.000 0.206 145 K C 1.892 178.365 176.600 -0.212 0.000 1.049 145 K CA 1.661 57.801 56.287 -0.244 0.000 0.933 145 K CB 0.009 32.279 32.500 -0.383 0.000 0.717 145 K HN 0.391 nan 8.250 nan 0.000 0.442 146 E N 0.231 120.372 120.200 -0.098 0.000 2.072 146 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 146 E C 2.167 178.728 176.600 -0.066 0.000 0.985 146 E CA 0.994 57.362 56.400 -0.054 0.000 0.801 146 E CB -0.064 29.639 29.700 0.005 0.000 0.750 146 E HN 0.309 nan 8.360 nan 0.000 0.452 147 I N 0.878 121.407 120.570 -0.069 0.000 2.226 147 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 147 I C 2.398 178.454 176.117 -0.101 0.000 1.100 147 I CA 0.859 62.115 61.300 -0.074 0.000 1.374 147 I CB -0.184 37.774 38.000 -0.069 0.000 1.057 147 I HN 0.209 nan 8.210 nan 0.000 0.413 148 I N 0.114 120.610 120.570 -0.124 0.000 2.226 148 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 148 I C 2.602 178.637 176.117 -0.137 0.000 1.100 148 I CA 1.289 62.499 61.300 -0.149 0.000 1.374 148 I CB -0.251 37.649 38.000 -0.167 0.000 1.057 148 I HN 0.158 nan 8.210 nan 0.000 0.413 149 S N 0.194 115.818 115.700 -0.125 0.000 2.382 149 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 149 S C 2.068 176.628 174.600 -0.066 0.000 1.027 149 S CA 1.181 59.327 58.200 -0.089 0.000 0.991 149 S CB -0.223 62.937 63.200 -0.068 0.000 0.823 149 S HN 0.228 nan 8.310 nan 0.000 0.469 150 V N 2.761 122.635 119.914 -0.065 0.000 2.307 150 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 150 V C 2.300 178.353 176.094 -0.067 0.000 1.045 150 V CA 1.711 63.978 62.300 -0.054 0.000 1.024 150 V CB -0.707 31.087 31.823 -0.049 0.000 0.651 150 V HN 0.591 nan 8.190 nan 0.000 0.449 151 N N 0.371 119.011 118.700 -0.100 0.000 2.188 151 N HA -0.222 4.518 4.740 -0.000 0.000 0.184 151 N C 2.028 177.457 175.510 -0.134 0.000 1.018 151 N CA 1.600 54.571 53.050 -0.132 0.000 0.858 151 N CB 0.089 38.457 38.487 -0.197 0.000 0.989 151 N HN 0.786 nan 8.380 nan 0.000 0.426 152 Q N -0.271 119.455 119.800 -0.123 0.000 2.123 152 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 152 Q C 1.339 177.332 176.000 -0.011 0.000 0.966 152 Q CA 1.161 56.927 55.803 -0.060 0.000 0.845 152 Q CB -0.363 28.349 28.738 -0.043 0.000 0.907 152 Q HN 0.197 nan 8.270 nan 0.000 0.439 153 N N 1.182 119.867 118.700 -0.024 0.000 2.244 153 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 153 N C 1.624 177.130 175.510 -0.007 0.000 1.016 153 N CA 1.253 54.297 53.050 -0.010 0.000 0.866 153 N CB -0.174 38.305 38.487 -0.014 0.000 0.980 153 N HN 0.439 nan 8.380 nan 0.000 0.430 154 A N -0.037 122.773 122.820 -0.016 0.000 2.125 154 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 154 A C 1.708 179.298 177.584 0.009 0.000 1.156 154 A CA 0.884 52.914 52.037 -0.011 0.000 0.671 154 A CB -0.232 18.755 19.000 -0.023 0.000 0.794 154 A HN 0.233 nan 8.150 nan 0.000 0.459 155 Q N -0.063 119.754 119.800 0.029 0.000 2.436 155 Q HA -0.043 4.297 4.340 -0.000 0.000 0.209 155 Q C 1.329 177.350 176.000 0.035 0.000 0.965 155 Q CA 1.060 56.899 55.803 0.060 0.000 0.910 155 Q CB -0.194 28.617 28.738 0.122 0.000 0.980 155 Q HN 0.725 nan 8.270 nan 0.000 0.491 156 K N 0.363 120.773 120.400 0.017 0.000 2.305 156 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 156 K C 0.759 177.354 176.600 -0.008 0.000 1.047 156 K CA 1.024 57.313 56.287 0.004 0.000 0.976 156 K CB 0.420 32.920 32.500 -0.001 0.000 0.765 156 K HN 0.140 nan 8.250 nan 0.000 0.474 157 T N -1.215 113.335 114.554 -0.007 0.000 3.427 157 T HA 0.251 4.601 4.350 -0.000 0.000 0.306 157 T C -2.167 172.529 174.700 -0.007 0.000 1.733 157 T CA -1.529 60.562 62.100 -0.016 0.000 1.599 157 T CB 1.001 69.856 68.868 -0.021 0.000 0.964 157 T HN -0.108 nan 8.240 nan 0.000 0.701 158 P HA 0.192 nan 4.420 nan 0.000 0.235 158 P C 0.027 177.333 177.300 0.009 0.000 1.177 158 P CA 0.076 63.180 63.100 0.007 0.000 0.785 158 P CB 0.469 32.175 31.700 0.010 0.000 0.885 159 V N 1.220 121.130 119.914 -0.005 0.000 2.789 159 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 159 V C -0.331 175.765 176.094 0.003 0.000 1.073 159 V CA -0.838 61.464 62.300 0.004 0.000 0.921 159 V CB 2.947 34.757 31.823 -0.023 0.000 1.009 159 V HN -0.048 nan 8.190 nan 0.000 0.426 160 L N 5.318 126.578 121.223 0.062 0.000 2.381 160 L HA 0.665 5.005 4.340 -0.000 0.000 0.274 160 L C -1.365 175.603 176.870 0.162 0.000 0.988 160 L CA -0.508 54.377 54.840 0.074 0.000 0.824 160 L CB 1.784 43.878 42.059 0.058 0.000 1.263 160 L HN 0.606 nan 8.230 nan 0.000 0.410 161 I N 5.025 125.644 120.570 0.081 0.000 2.389 161 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 161 I C -0.168 176.013 176.117 0.107 0.000 0.999 161 I CA -0.582 60.773 61.300 0.091 0.000 1.129 161 I CB 1.865 39.860 38.000 -0.008 0.000 1.288 161 I HN 0.511 nan 8.210 nan 0.000 0.444 162 R N 5.487 126.104 120.500 0.196 0.000 2.265 162 R HA 0.788 5.128 4.340 -0.000 0.000 0.319 162 R C -1.103 175.256 176.300 0.099 0.000 1.006 162 R CA -0.258 55.939 56.100 0.162 0.000 0.880 162 R CB 1.405 31.881 30.300 0.294 0.000 1.077 162 R HN 0.797 nan 8.270 nan 0.000 0.454 163 A N 3.818 126.674 122.820 0.060 0.000 2.401 163 A HA 0.374 4.694 4.320 -0.000 0.000 0.310 163 A C -0.491 177.135 177.584 0.070 0.000 1.075 163 A CA -0.861 51.211 52.037 0.058 0.000 0.746 163 A CB 1.638 20.640 19.000 0.003 0.000 1.277 163 A HN 0.869 nan 8.150 nan 0.000 0.425 164 N N 0.246 119.003 118.700 0.095 0.000 2.414 164 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 164 N C 0.480 176.042 175.510 0.086 0.000 1.039 164 N CA 0.204 53.304 53.050 0.083 0.000 0.889 164 N CB -0.305 38.231 38.487 0.081 0.000 1.085 164 N HN 0.858 nan 8.380 nan 0.000 0.442 165 D N 1.293 121.766 120.400 0.121 0.000 2.111 165 D HA -0.157 4.483 4.640 -0.000 0.000 0.232 165 D C 0.851 177.206 176.300 0.091 0.000 1.380 165 D CA 0.377 54.446 54.000 0.114 0.000 0.916 165 D CB 0.283 41.184 40.800 0.168 0.000 1.377 165 D HN 0.133 nan 8.370 nan 0.000 0.536 166 N N -0.020 118.723 118.700 0.072 0.000 2.405 166 N HA -0.240 4.499 4.740 -0.000 0.000 0.189 166 N C 1.146 176.692 175.510 0.060 0.000 1.021 166 N CA 1.032 54.113 53.050 0.051 0.000 0.891 166 N CB -0.147 38.360 38.487 0.033 0.000 0.955 166 N HN 0.361 nan 8.380 nan 0.000 0.443 167 N N -0.042 118.717 118.700 0.097 0.000 2.218 167 N HA -0.353 4.387 4.740 -0.000 0.000 0.166 167 N C 1.124 176.642 175.510 0.013 0.000 0.703 167 N CA 1.637 54.723 53.050 0.061 0.000 0.906 167 N CB -0.343 38.173 38.487 0.049 0.000 0.967 167 N HN 0.414 nan 8.380 nan 0.000 1.113 168 Q N -0.079 119.731 119.800 0.017 0.000 2.248 168 Q HA -0.086 4.254 4.340 -0.000 0.000 0.208 168 Q C 1.914 177.921 176.000 0.011 0.000 0.984 168 Q CA 1.225 57.032 55.803 0.006 0.000 0.875 168 Q CB 0.023 28.766 28.738 0.008 0.000 0.910 168 Q HN 0.600 nan 8.270 nan 0.000 0.433 169 L N -1.956 119.280 121.223 0.022 0.000 2.624 169 L HA 0.097 4.437 4.340 -0.000 0.000 0.222 169 L C 2.249 179.145 176.870 0.043 0.000 1.046 169 L CA 0.184 55.040 54.840 0.028 0.000 0.872 169 L CB -0.239 41.835 42.059 0.025 0.000 1.190 169 L HN -0.013 nan 8.230 nan 0.000 0.487 170 S N 0.785 116.523 115.700 0.064 0.000 2.361 170 S HA -0.167 4.303 4.470 -0.000 0.000 0.214 170 S C 1.937 176.603 174.600 0.110 0.000 1.034 170 S CA 1.396 59.676 58.200 0.132 0.000 1.025 170 S CB -0.296 63.037 63.200 0.222 0.000 0.996 170 S HN 0.298 nan 8.310 nan 0.000 0.422 171 L N 0.946 122.118 121.223 -0.085 0.000 2.042 171 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 171 L C 2.552 179.387 176.870 -0.058 0.000 1.076 171 L CA 2.021 56.611 54.840 -0.416 0.000 0.749 171 L CB -0.534 41.186 42.059 -0.565 0.000 0.893 171 L HN 0.336 nan 8.230 nan 0.000 0.432 172 K N 0.024 120.430 120.400 0.010 0.000 2.103 172 K HA -0.275 4.045 4.320 -0.000 0.000 0.207 172 K C 2.023 178.680 176.600 0.096 0.000 1.048 172 K CA 1.623 57.955 56.287 0.075 0.000 0.930 172 K CB -0.184 32.333 32.500 0.029 0.000 0.716 172 K HN 0.215 nan 8.250 nan 0.000 0.444 173 Q N -0.115 119.724 119.800 0.065 0.000 2.119 173 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 173 Q C 1.818 177.857 176.000 0.065 0.000 0.972 173 Q CA 1.567 57.409 55.803 0.065 0.000 0.847 173 Q CB -0.256 28.517 28.738 0.058 0.000 0.903 173 Q HN 0.153 nan 8.270 nan 0.000 0.433 174 V N 0.126 120.063 119.914 0.039 0.000 2.282 174 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 174 V C 1.844 177.886 176.094 -0.087 0.000 1.057 174 V CA 2.182 64.463 62.300 -0.033 0.000 1.032 174 V CB -0.751 31.003 31.823 -0.115 0.000 0.645 174 V HN 0.436 nan 8.190 nan 0.000 0.447 175 Y N 0.513 120.809 120.300 -0.006 0.000 2.242 175 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 175 Y C 2.612 178.553 175.900 0.069 0.000 1.137 175 Y CA 1.555 59.659 58.100 0.005 0.000 1.181 175 Y CB -0.383 38.045 38.460 -0.052 0.000 0.989 175 Y HN 0.302 nan 8.280 nan 0.000 0.527 176 N N 0.112 118.920 118.700 0.180 0.000 2.166 176 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 176 N C 1.272 176.847 175.510 0.109 0.000 1.019 176 N CA 1.400 54.525 53.050 0.125 0.000 0.856 176 N CB -0.271 38.266 38.487 0.085 0.000 0.993 176 N HN 0.556 nan 8.380 nan 0.000 0.426 177 Q N -0.687 119.174 119.800 0.102 0.000 2.360 177 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 177 Q C -0.290 175.772 176.000 0.104 0.000 0.915 177 Q CA -0.309 55.543 55.803 0.081 0.000 0.943 177 Q CB 0.146 28.920 28.738 0.060 0.000 1.064 177 Q HN 0.307 nan 8.270 nan 0.000 0.511 178 Y N 2.256 122.550 120.300 -0.010 0.000 2.650 178 Y HA -0.109 4.441 4.550 -0.000 0.000 0.331 178 Y C 0.579 176.481 175.900 0.002 0.000 1.165 178 Y CA 0.644 58.730 58.100 -0.023 0.000 1.473 178 Y CB 0.420 38.856 38.460 -0.040 0.000 1.224 178 Y HN 0.027 nan 8.280 nan 0.000 0.533 179 E N 3.687 123.598 120.200 -0.482 0.000 2.498 179 E HA 0.187 4.537 4.350 -0.000 0.000 0.203 179 E C 1.192 177.430 176.600 -0.603 0.000 1.013 179 E CA 0.374 56.528 56.400 -0.410 0.000 0.927 179 E CB 0.387 29.962 29.700 -0.209 0.000 1.012 179 E HN 1.062 nan 8.360 nan 0.000 0.482 180 G N 2.377 110.398 108.800 -1.299 0.000 2.176 180 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 180 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 180 G C 0.499 175.211 174.900 -0.313 0.000 1.024 180 G CA 0.312 44.930 45.100 -0.804 0.000 0.755 180 G HN 0.215 nan 8.290 nan 0.000 0.507 181 N N 0.221 118.763 118.700 -0.263 0.000 2.280 181 N HA 0.473 5.213 4.740 -0.000 0.000 0.192 181 N C 0.860 176.352 175.510 -0.029 0.000 1.109 181 N CA 1.149 54.136 53.050 -0.106 0.000 0.855 181 N CB 0.644 39.078 38.487 -0.088 0.000 0.974 181 N HN 1.300 nan 8.380 nan 0.000 0.482 182 A N 0.284 123.117 122.820 0.021 0.000 2.515 182 A HA 0.540 4.859 4.320 -0.000 0.000 0.292 182 A C -2.867 174.845 177.584 0.214 0.000 1.065 182 A CA -0.861 51.230 52.037 0.091 0.000 0.641 182 A CB 0.250 19.290 19.000 0.068 0.000 1.306 182 A HN -0.166 nan 8.150 nan 0.000 0.441 183 P HA 0.324 nan 4.420 nan 0.000 0.269 183 P C -0.383 176.983 177.300 0.110 0.000 1.217 183 P CA -0.241 62.935 63.100 0.126 0.000 0.783 183 P CB 0.364 32.097 31.700 0.056 0.000 0.898 184 V N 3.139 122.977 119.914 -0.126 0.000 2.585 184 V HA 0.048 4.168 4.120 -0.000 0.000 0.296 184 V C 0.598 176.613 176.094 -0.133 0.000 1.035 184 V CA 0.676 62.769 62.300 -0.344 0.000 1.084 184 V CB -0.452 30.949 31.823 -0.704 0.000 0.953 184 V HN 0.306 nan 8.190 nan 0.000 0.483 185 I N 5.574 126.110 120.570 -0.058 0.000 2.436 185 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 185 I C -0.938 175.239 176.117 0.100 0.000 1.010 185 I CA -0.360 60.954 61.300 0.024 0.000 1.098 185 I CB 1.815 39.840 38.000 0.042 0.000 1.266 185 I HN 0.491 nan 8.210 nan 0.000 0.434 186 F N 7.107 127.016 119.950 -0.067 0.000 2.307 186 F HA 0.729 5.256 4.527 -0.000 0.000 0.369 186 F C -0.193 175.609 175.800 0.003 0.000 1.076 186 F CA -1.007 56.968 58.000 -0.042 0.000 1.149 186 F CB 0.737 39.714 39.000 -0.038 0.000 1.410 186 F HN 0.428 nan 8.300 nan 0.000 0.481 187 A N 4.476 127.209 122.820 -0.146 0.000 2.343 187 A HA 0.757 5.077 4.320 -0.000 0.000 0.316 187 A C -1.690 175.815 177.584 -0.132 0.000 1.104 187 A CA -0.418 51.529 52.037 -0.150 0.000 0.768 187 A CB 0.812 19.783 19.000 -0.049 0.000 1.213 187 A HN 0.847 nan 8.150 nan 0.000 0.456 188 H N 0.167 119.072 119.070 -0.275 0.000 3.081 188 H HA 0.240 4.796 4.556 -0.000 0.000 0.322 188 H C 0.324 175.556 175.328 -0.160 0.000 1.266 188 H CA -0.302 55.615 56.048 -0.217 0.000 1.279 188 H CB 1.151 30.742 29.762 -0.285 0.000 1.954 188 H HN 0.675 nan 8.280 nan 0.000 0.530 189 E N 2.470 122.329 120.200 -0.568 0.000 2.153 189 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 189 E C 1.501 177.980 176.600 -0.202 0.000 0.988 189 E CA 1.092 57.291 56.400 -0.336 0.000 0.811 189 E CB 0.100 29.598 29.700 -0.337 0.000 0.746 189 E HN 0.555 nan 8.360 nan 0.000 0.466 190 A N 1.004 123.732 122.820 -0.153 0.000 2.168 190 A HA -0.040 4.279 4.320 -0.000 0.000 0.215 190 A C 0.941 178.545 177.584 0.033 0.000 1.152 190 A CA 0.372 52.432 52.037 0.038 0.000 0.716 190 A CB -0.080 19.051 19.000 0.218 0.000 0.794 190 A HN 0.036 nan 8.150 nan 0.000 0.465 191 L N 1.046 122.264 121.223 -0.008 0.000 2.417 191 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 191 L C -0.019 176.846 176.870 -0.008 0.000 1.158 191 L CA 0.262 55.090 54.840 -0.020 0.000 0.819 191 L CB 0.626 42.625 42.059 -0.099 0.000 1.112 191 L HN 0.618 nan 8.230 nan 0.000 0.458 192 D N -1.218 119.193 120.400 0.018 0.000 2.636 192 D HA 0.237 4.877 4.640 -0.000 0.000 0.275 192 D C 0.562 176.877 176.300 0.025 0.000 1.130 192 D CA -0.312 53.697 54.000 0.015 0.000 1.031 192 D CB 0.806 41.616 40.800 0.016 0.000 1.451 192 D HN 0.344 nan 8.370 nan 0.000 0.505 193 S N -1.467 114.244 115.700 0.017 0.000 2.595 193 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 193 S C 0.135 174.748 174.600 0.022 0.000 0.974 193 S CA 0.648 58.858 58.200 0.017 0.000 0.942 193 S CB -0.394 62.811 63.200 0.008 0.000 0.766 193 S HN 0.490 nan 8.310 nan 0.000 0.536 194 D N 0.622 121.041 120.400 0.032 0.000 2.520 194 D HA 0.114 4.754 4.640 -0.000 0.000 0.223 194 D C 1.462 177.796 176.300 0.058 0.000 1.186 194 D CA 0.735 54.757 54.000 0.037 0.000 0.821 194 D CB 0.463 41.283 40.800 0.033 0.000 1.072 194 D HN 0.583 nan 8.370 nan 0.000 0.518 195 S N 0.572 116.316 115.700 0.074 0.000 2.500 195 S HA -0.044 4.426 4.470 -0.000 0.000 0.239 195 S C 0.994 175.670 174.600 0.127 0.000 0.989 195 S CA 0.085 58.350 58.200 0.107 0.000 0.951 195 S CB 0.160 63.439 63.200 0.133 0.000 0.759 195 S HN 0.431 nan 8.310 nan 0.000 0.523 196 I N -0.464 120.167 120.570 0.102 0.000 2.692 196 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 196 I C -1.857 174.275 176.117 0.024 0.000 1.200 196 I CA -0.706 60.644 61.300 0.083 0.000 1.036 196 I CB 2.267 40.337 38.000 0.116 0.000 1.258 196 I HN 0.158 nan 8.210 nan 0.000 0.421 197 E N 6.001 126.200 120.200 -0.001 0.000 2.308 197 E HA 0.585 4.935 4.350 -0.000 0.000 0.275 197 E C -2.075 174.399 176.600 -0.211 0.000 0.890 197 E CA -0.685 55.625 56.400 -0.151 0.000 0.754 197 E CB 2.567 32.146 29.700 -0.203 0.000 1.207 197 E HN 0.497 nan 8.360 nan 0.000 0.426 198 V N 4.754 124.473 119.914 -0.325 0.000 2.435 198 V HA 0.498 4.617 4.120 -0.000 0.000 0.290 198 V C -0.838 175.022 176.094 -0.390 0.000 1.030 198 V CA -0.478 61.696 62.300 -0.210 0.000 0.881 198 V CB 0.746 32.510 31.823 -0.099 0.000 0.983 198 V HN 0.530 nan 8.190 nan 0.000 0.445 199 F N 3.308 123.248 119.950 -0.016 0.000 2.508 199 F HA 0.594 5.121 4.527 -0.000 0.000 0.325 199 F C 0.381 176.171 175.800 -0.017 0.000 1.090 199 F CA -1.074 56.917 58.000 -0.014 0.000 0.945 199 F CB 1.643 40.634 39.000 -0.015 0.000 1.156 199 F HN 0.164 nan 8.300 nan 0.000 0.463 200 K N 1.357 121.850 120.400 0.155 0.000 2.248 200 K HA 0.324 4.644 4.320 -0.000 0.000 0.281 200 K C 0.388 177.040 176.600 0.086 0.000 1.054 200 K CA -0.120 56.219 56.287 0.086 0.000 0.903 200 K CB 1.046 33.575 32.500 0.049 0.000 1.077 200 K HN 0.774 nan 8.250 nan 0.000 0.474 201 T N -1.713 112.875 114.554 0.057 0.000 3.296 201 T HA 0.049 4.399 4.350 -0.000 0.000 0.285 201 T C 0.081 174.793 174.700 0.020 0.000 1.014 201 T CA -0.823 61.296 62.100 0.032 0.000 0.920 201 T CB -0.258 68.618 68.868 0.014 0.000 1.143 201 T HN 0.440 nan 8.240 nan 0.000 0.522 202 D N 1.678 122.094 120.400 0.026 0.000 2.424 202 D HA 0.367 5.007 4.640 -0.000 0.000 0.244 202 D C -0.176 176.138 176.300 0.023 0.000 1.134 202 D CA -0.453 53.562 54.000 0.025 0.000 0.881 202 D CB 1.238 42.055 40.800 0.028 0.000 1.191 202 D HN 0.368 nan 8.370 nan 0.000 0.445 203 A N 3.426 126.261 122.820 0.023 0.000 2.276 203 A HA 0.533 4.853 4.320 -0.000 0.000 0.316 203 A C -2.352 175.250 177.584 0.031 0.000 1.229 203 A CA -1.529 50.516 52.037 0.015 0.000 0.851 203 A CB 0.449 19.448 19.000 -0.002 0.000 1.165 203 A HN 0.412 nan 8.150 nan 0.000 0.513 204 P HA -0.043 nan 4.420 nan 0.000 0.264 204 P C -0.904 176.429 177.300 0.055 0.000 1.183 204 P CA 0.607 63.735 63.100 0.047 0.000 0.763 204 P CB 0.068 31.782 31.700 0.024 0.000 0.807 205 Y N 3.958 124.252 120.300 -0.010 0.000 2.486 205 Y HA 0.290 4.840 4.550 -0.000 0.000 0.348 205 Y C 0.985 176.877 175.900 -0.013 0.000 1.000 205 Y CA 0.040 58.132 58.100 -0.012 0.000 1.253 205 Y CB 0.408 38.862 38.460 -0.011 0.000 1.140 205 Y HN 0.182 nan 8.280 nan 0.000 0.526 206 V N 2.900 122.610 119.914 -0.340 0.000 3.252 206 V HA 0.117 4.237 4.120 -0.000 0.000 0.320 206 V C 0.912 176.838 176.094 -0.280 0.000 1.459 206 V CA 0.201 62.388 62.300 -0.190 0.000 1.095 206 V CB -0.390 31.369 31.823 -0.106 0.000 0.997 206 V HN 0.605 nan 8.190 nan 0.000 0.469 207 V N 2.970 122.515 119.914 -0.615 0.000 2.332 207 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 207 V C 2.804 178.817 176.094 -0.135 0.000 1.055 207 V CA 2.952 65.005 62.300 -0.412 0.000 1.038 207 V CB -0.633 30.856 31.823 -0.557 0.000 0.651 207 V HN 0.880 nan 8.190 nan 0.000 0.450 208 D N 0.318 120.732 120.400 0.024 0.000 2.144 208 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 208 D C 1.922 178.239 176.300 0.029 0.000 0.978 208 D CA 1.363 55.418 54.000 0.091 0.000 0.833 208 D CB -0.365 40.544 40.800 0.182 0.000 0.961 208 D HN 0.411 nan 8.370 nan 0.000 0.470 209 K N 0.167 120.574 120.400 0.012 0.000 2.062 209 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 209 K C 2.544 179.130 176.600 -0.022 0.000 1.051 209 K CA 0.480 56.767 56.287 -0.000 0.000 0.941 209 K CB -0.092 32.407 32.500 -0.001 0.000 0.719 209 K HN 0.140 nan 8.250 nan 0.000 0.440 210 L N 1.255 122.447 121.223 -0.052 0.000 2.083 210 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 210 L C 2.280 179.119 176.870 -0.050 0.000 1.083 210 L CA 1.176 55.979 54.840 -0.061 0.000 0.752 210 L CB -0.518 41.484 42.059 -0.095 0.000 0.899 210 L HN 0.263 nan 8.230 nan 0.000 0.433 211 N N 0.149 118.820 118.700 -0.048 0.000 2.166 211 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 211 N C 1.781 177.282 175.510 -0.015 0.000 1.019 211 N CA 1.351 54.378 53.050 -0.038 0.000 0.856 211 N CB -0.003 38.466 38.487 -0.029 0.000 0.993 211 N HN 0.284 nan 8.380 nan 0.000 0.426 212 A N -0.152 122.666 122.820 -0.003 0.000 1.930 212 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 212 A C 2.162 179.756 177.584 0.017 0.000 1.175 212 A CA 1.630 53.674 52.037 0.011 0.000 0.627 212 A CB -0.816 18.192 19.000 0.014 0.000 0.815 212 A HN 0.470 nan 8.150 nan 0.000 0.443 213 Q N 0.292 120.095 119.800 0.005 0.000 2.119 213 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 213 Q C 1.960 177.973 176.000 0.022 0.000 0.972 213 Q CA 2.228 58.037 55.803 0.010 0.000 0.847 213 Q CB -0.335 28.399 28.738 -0.007 0.000 0.903 213 Q HN 0.647 nan 8.270 nan 0.000 0.433 214 K N -0.476 119.928 120.400 0.006 0.000 2.097 214 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 214 K C 1.474 178.117 176.600 0.073 0.000 1.049 214 K CA 1.390 57.684 56.287 0.011 0.000 0.933 214 K CB -0.019 32.459 32.500 -0.037 0.000 0.717 214 K HN 0.254 nan 8.250 nan 0.000 0.442 215 N N 0.682 119.422 118.700 0.065 0.000 2.188 215 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 215 N C 1.598 177.203 175.510 0.159 0.000 1.018 215 N CA 1.223 54.342 53.050 0.115 0.000 0.858 215 N CB -0.261 38.266 38.487 0.067 0.000 0.989 215 N HN 0.262 nan 8.380 nan 0.000 0.426 216 A N 0.701 123.584 122.820 0.105 0.000 1.898 216 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 216 A C 2.494 180.152 177.584 0.122 0.000 1.181 216 A CA 1.119 53.214 52.037 0.095 0.000 0.620 216 A CB -0.715 18.322 19.000 0.062 0.000 0.819 216 A HN 0.089 nan 8.150 nan 0.000 0.442 217 V N -1.110 118.885 119.914 0.136 0.000 2.343 217 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 217 V C 2.254 178.486 176.094 0.230 0.000 1.051 217 V CA 1.781 64.193 62.300 0.186 0.000 1.036 217 V CB -0.886 31.018 31.823 0.136 0.000 0.654 217 V HN 0.859 nan 8.190 nan 0.000 0.451 218 W N 1.279 122.594 121.300 0.025 0.000 2.355 218 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 218 W C 2.210 178.702 176.519 -0.044 0.000 1.206 218 W CA 1.883 59.215 57.345 -0.022 0.000 1.284 218 W CB -0.376 29.069 29.460 -0.025 0.000 1.145 218 W HN 0.348 nan 8.180 nan 0.000 0.502 219 N N 0.773 119.521 118.700 0.080 0.000 2.309 219 N HA -0.194 4.546 4.740 -0.000 0.000 0.182 219 N C 1.625 177.071 175.510 -0.106 0.000 1.018 219 N CA 1.636 54.666 53.050 -0.034 0.000 0.876 219 N CB -0.681 37.844 38.487 0.063 0.000 0.972 219 N HN 0.473 nan 8.380 nan 0.000 0.434 220 E N 0.201 120.374 120.200 -0.045 0.000 2.106 220 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 220 E C 1.846 178.295 176.600 -0.251 0.000 0.984 220 E CA 0.706 57.092 56.400 -0.022 0.000 0.806 220 E CB 0.041 29.846 29.700 0.175 0.000 0.750 220 E HN 0.104 nan 8.360 nan 0.000 0.458 221 M N 0.156 119.443 119.600 -0.521 0.000 2.132 221 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 221 M C 1.930 177.872 176.300 -0.596 0.000 1.065 221 M CA 1.428 56.178 55.300 -0.918 0.000 1.122 221 M CB -0.058 31.940 32.600 -1.003 0.000 1.365 221 M HN 0.124 nan 8.290 nan 0.000 0.411 222 M N -0.709 118.529 119.600 -0.603 0.000 2.108 222 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 222 M C 2.109 178.255 176.300 -0.255 0.000 1.066 222 M CA 1.948 56.968 55.300 -0.467 0.000 1.107 222 M CB -1.979 30.365 32.600 -0.427 0.000 1.356 222 M HN 0.296 nan 8.290 nan 0.000 0.406 223 T N 0.551 115.000 114.554 -0.174 0.000 2.746 223 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 223 T C 1.573 176.262 174.700 -0.018 0.000 1.039 223 T CA 1.266 63.318 62.100 -0.079 0.000 1.142 223 T CB -0.517 68.332 68.868 -0.031 0.000 0.866 223 T HN 0.302 nan 8.240 nan 0.000 0.444 224 F N 1.590 121.445 119.950 -0.158 0.000 2.161 224 F HA -0.005 4.521 4.527 -0.000 0.000 0.300 224 F C 1.647 177.466 175.800 0.033 0.000 1.089 224 F CA 1.181 59.145 58.000 -0.060 0.000 1.282 224 F CB -0.315 38.580 39.000 -0.175 0.000 1.010 224 F HN 0.068 nan 8.300 nan 0.000 0.485 225 L N -0.278 120.919 121.223 -0.043 0.000 2.591 225 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 225 L C 1.638 178.442 176.870 -0.109 0.000 1.133 225 L CA 0.577 55.309 54.840 -0.180 0.000 0.880 225 L CB -0.918 40.990 42.059 -0.253 0.000 1.033 225 L HN 0.404 nan 8.230 nan 0.000 0.450 226 G N 1.069 109.822 108.800 -0.078 0.000 2.147 226 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 226 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 226 G C 0.142 174.912 174.900 -0.217 0.000 1.005 226 G CA -0.148 44.895 45.100 -0.094 0.000 0.713 226 G HN 0.314 nan 8.290 nan 0.000 0.515 227 I N 0.700 121.143 120.570 -0.211 0.000 2.353 227 I HA 0.255 4.425 4.170 -0.000 0.000 0.293 227 I C 0.932 176.926 176.117 -0.205 0.000 0.992 227 I CA -0.776 60.376 61.300 -0.246 0.000 1.268 227 I CB 1.095 38.934 38.000 -0.268 0.000 1.387 227 I HN -0.022 nan 8.210 nan 0.000 0.478 228 K N 5.409 125.688 120.400 -0.201 0.000 2.485 228 K HA 0.057 4.377 4.320 -0.000 0.000 0.277 228 K C -0.490 176.048 176.600 -0.103 0.000 0.990 228 K CA 0.328 56.534 56.287 -0.135 0.000 0.994 228 K CB 0.151 32.583 32.500 -0.114 0.000 0.906 228 K HN 0.747 nan 8.250 nan 0.000 0.488 229 N N -0.462 118.202 118.700 -0.060 0.000 2.927 229 N HA 0.439 5.179 4.740 -0.000 0.000 0.248 229 N C -1.224 174.288 175.510 0.002 0.000 1.443 229 N CA -0.915 52.125 53.050 -0.017 0.000 0.870 229 N CB 0.754 39.226 38.487 -0.026 0.000 1.444 229 N HN 0.429 nan 8.380 nan 0.000 0.519 246 N N 1.540 120.238 118.700 -0.003 0.000 2.383 246 N HA 0.009 4.749 4.740 -0.000 0.000 0.192 246 N C 0.998 176.500 175.510 -0.012 0.000 1.141 246 N CA 0.426 53.473 53.050 -0.004 0.000 0.851 246 N CB -0.401 38.084 38.487 -0.003 0.000 0.976 246 N HN 0.490 nan 8.380 nan 0.000 0.465 247 D N 1.760 122.152 120.400 -0.014 0.000 2.104 247 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 247 D C 1.405 177.692 176.300 -0.021 0.000 0.994 247 D CA 1.076 55.063 54.000 -0.021 0.000 0.830 247 D CB 0.165 40.954 40.800 -0.018 0.000 0.959 247 D HN 0.529 nan 8.370 nan 0.000 0.452 248 E N -0.147 120.045 120.200 -0.013 0.000 2.077 248 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 248 E C 2.273 178.869 176.600 -0.008 0.000 0.989 248 E CA 0.978 57.373 56.400 -0.010 0.000 0.800 248 E CB 0.071 29.768 29.700 -0.005 0.000 0.746 248 E HN 0.412 nan 8.360 nan 0.000 0.452 249 Q N 0.147 119.944 119.800 -0.005 0.000 2.079 249 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 249 Q C 2.340 178.335 176.000 -0.008 0.000 0.974 249 Q CA 1.425 57.228 55.803 0.000 0.000 0.840 249 Q CB -0.065 28.677 28.738 0.008 0.000 0.898 249 Q HN 0.411 nan 8.270 nan 0.000 0.430 250 I N 0.489 121.046 120.570 -0.023 0.000 2.252 250 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 250 I C 2.414 178.501 176.117 -0.050 0.000 1.102 250 I CA 1.060 62.333 61.300 -0.045 0.000 1.385 250 I CB -0.127 37.833 38.000 -0.067 0.000 1.064 250 I HN 0.202 nan 8.210 nan 0.000 0.414 251 E N 1.153 121.326 120.200 -0.045 0.000 2.051 251 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 251 E C 2.209 178.818 176.600 0.016 0.000 0.991 251 E CA 1.799 58.178 56.400 -0.035 0.000 0.799 251 E CB -0.085 29.598 29.700 -0.028 0.000 0.748 251 E HN 0.230 nan 8.360 nan 0.000 0.449 252 S N -0.237 115.468 115.700 0.010 0.000 2.382 252 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 252 S C 2.096 176.708 174.600 0.019 0.000 1.027 252 S CA 1.068 59.276 58.200 0.014 0.000 0.991 252 S CB -0.332 62.869 63.200 0.000 0.000 0.823 252 S HN 0.240 nan 8.310 nan 0.000 0.469 253 S N 1.132 116.840 115.700 0.013 0.000 2.356 253 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 253 S C 2.206 176.877 174.600 0.119 0.000 1.032 253 S CA 1.238 59.438 58.200 -0.001 0.000 1.005 253 S CB -0.871 62.316 63.200 -0.021 0.000 0.867 253 S HN 0.664 nan 8.310 nan 0.000 0.449 254 G N 0.901 109.818 108.800 0.195 0.000 2.408 254 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 254 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 254 G C 1.406 176.627 174.900 0.535 0.000 1.150 254 G CA 1.360 46.752 45.100 0.487 0.000 0.776 254 G HN 0.483 nan 8.290 nan 0.000 0.542 255 T N 1.000 115.728 114.554 0.290 0.000 2.849 255 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 255 T C 2.517 177.260 174.700 0.071 0.000 1.066 255 T CA 1.078 63.288 62.100 0.183 0.000 1.130 255 T CB -0.174 68.746 68.868 0.087 0.000 0.864 255 T HN 0.083 nan 8.240 nan 0.000 0.481 256 V N 0.623 120.534 119.914 -0.005 0.000 2.392 256 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 256 V C 1.951 177.863 176.094 -0.304 0.000 1.059 256 V CA 1.727 63.892 62.300 -0.224 0.000 1.051 256 V CB -0.675 30.892 31.823 -0.425 0.000 0.658 256 V HN 0.487 nan 8.190 nan 0.000 0.455 257 F N -1.424 118.533 119.950 0.012 0.000 2.317 257 F HA 0.092 4.619 4.527 -0.000 0.000 0.293 257 F C 1.916 177.544 175.800 -0.288 0.000 1.085 257 F CA 0.720 58.695 58.000 -0.042 0.000 1.390 257 F CB -0.452 38.664 39.000 0.193 0.000 1.077 257 F HN 0.066 nan 8.300 nan 0.000 0.517 258 L N 0.801 122.023 121.223 -0.002 0.000 2.027 258 L HA -0.115 4.224 4.340 -0.000 0.000 0.206 258 L C 2.330 179.082 176.870 -0.197 0.000 1.074 258 L CA 1.798 56.485 54.840 -0.255 0.000 0.745 258 L CB -0.798 41.259 42.059 -0.003 0.000 0.898 258 L HN 0.020 nan 8.230 nan 0.000 0.433 259 K N -0.806 119.541 120.400 -0.088 0.000 2.015 259 K HA -0.230 4.090 4.320 -0.000 0.000 0.216 259 K C 2.088 178.627 176.600 -0.103 0.000 1.052 259 K CA 2.192 58.427 56.287 -0.086 0.000 0.937 259 K CB -0.290 32.167 32.500 -0.071 0.000 0.719 259 K HN 0.394 nan 8.250 nan 0.000 0.446 260 S N 0.354 115.993 115.700 -0.101 0.000 2.383 260 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 260 S C 1.842 176.422 174.600 -0.034 0.000 1.030 260 S CA 1.380 59.551 58.200 -0.050 0.000 1.002 260 S CB -0.235 62.957 63.200 -0.013 0.000 0.829 260 S HN 0.340 nan 8.310 nan 0.000 0.467 261 R N 1.132 121.551 120.500 -0.134 0.000 2.092 261 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 261 R C 2.467 178.673 176.300 -0.156 0.000 1.119 261 R CA 1.481 57.497 56.100 -0.140 0.000 0.970 261 R CB -0.272 29.778 30.300 -0.416 0.000 0.864 261 R HN 0.683 nan 8.270 nan 0.000 0.440 262 E N 0.694 120.772 120.200 -0.202 0.000 2.208 262 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 262 E C 1.334 177.887 176.600 -0.078 0.000 0.988 262 E CA 0.835 57.134 56.400 -0.168 0.000 0.828 262 E CB -0.054 29.552 29.700 -0.156 0.000 0.763 262 E HN 0.418 nan 8.360 nan 0.000 0.478 263 E N 1.312 121.480 120.200 -0.052 0.000 2.047 263 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 263 E C 2.205 178.813 176.600 0.013 0.000 0.987 263 E CA 1.070 57.455 56.400 -0.025 0.000 0.799 263 E CB -0.140 29.543 29.700 -0.030 0.000 0.752 263 E HN 0.392 nan 8.360 nan 0.000 0.449 264 A N 0.776 123.624 122.820 0.047 0.000 1.972 264 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 264 A C 2.346 179.970 177.584 0.066 0.000 1.169 264 A CA 1.144 53.228 52.037 0.079 0.000 0.635 264 A CB -0.978 18.089 19.000 0.112 0.000 0.810 264 A HN 0.452 nan 8.150 nan 0.000 0.446 265 C N -0.560 118.783 119.300 0.072 0.000 2.422 265 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 265 C C 2.578 177.581 174.990 0.022 0.000 1.305 265 C CA 1.434 60.492 59.018 0.066 0.000 1.757 265 C CB -1.103 26.626 27.740 -0.018 0.000 1.962 265 C HN 0.757 nan 8.230 nan 0.000 0.499 266 E N 0.180 120.389 120.200 0.015 0.000 2.072 266 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 266 E C 2.193 178.833 176.600 0.067 0.000 0.982 266 E CA 1.081 57.495 56.400 0.024 0.000 0.803 266 E CB -0.014 29.691 29.700 0.008 0.000 0.755 266 E HN 0.604 nan 8.360 nan 0.000 0.453 267 K N 0.260 120.715 120.400 0.092 0.000 2.057 267 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 267 K C 2.183 178.876 176.600 0.155 0.000 1.049 267 K CA 1.293 57.707 56.287 0.211 0.000 0.931 267 K CB -0.120 32.505 32.500 0.208 0.000 0.714 267 K HN 0.228 nan 8.250 nan 0.000 0.440 268 I N 1.493 122.102 120.570 0.064 0.000 2.286 268 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 268 I C 1.717 177.867 176.117 0.056 0.000 1.115 268 I CA 1.410 62.730 61.300 0.034 0.000 1.392 268 I CB -0.368 37.544 38.000 -0.147 0.000 1.065 268 I HN 0.278 nan 8.210 nan 0.000 0.418 269 N N 0.162 118.884 118.700 0.037 0.000 2.171 269 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 269 N C 1.826 177.353 175.510 0.027 0.000 1.021 269 N CA 0.743 53.817 53.050 0.041 0.000 0.854 269 N CB -0.022 38.482 38.487 0.028 0.000 0.994 269 N HN 0.334 nan 8.380 nan 0.000 0.426 270 E N 0.989 121.209 120.200 0.033 0.000 2.204 270 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 270 E C 1.885 178.408 176.600 -0.129 0.000 0.989 270 E CA 0.428 56.847 56.400 0.031 0.000 0.824 270 E CB 0.208 30.005 29.700 0.163 0.000 0.756 270 E HN 0.310 nan 8.360 nan 0.000 0.477 271 L N -0.470 120.567 121.223 -0.309 0.000 2.130 271 L HA -0.061 4.279 4.340 -0.000 0.000 0.200 271 L C 1.184 177.785 176.870 -0.448 0.000 1.075 271 L CA 0.978 55.407 54.840 -0.685 0.000 0.768 271 L CB 0.038 41.468 42.059 -1.050 0.000 0.933 271 L HN 0.232 nan 8.230 nan 0.000 0.451 272 Y N -0.120 120.168 120.300 -0.019 0.000 2.458 272 Y HA 0.343 4.893 4.550 -0.000 0.000 0.256 272 Y C 1.471 177.405 175.900 0.056 0.000 1.159 272 Y CA 0.084 58.224 58.100 0.067 0.000 1.261 272 Y CB -0.089 38.519 38.460 0.247 0.000 1.119 272 Y HN 0.308 nan 8.280 nan 0.000 0.524 273 G N 1.121 109.997 108.800 0.126 0.000 2.273 273 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 273 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 273 G C -0.027 174.924 174.900 0.084 0.000 1.047 273 G CA 0.276 45.426 45.100 0.084 0.000 0.869 273 G HN 0.307 nan 8.290 nan 0.000 0.502 274 L N -1.058 120.218 121.223 0.089 0.000 2.472 274 L HA 0.522 4.862 4.340 -0.000 0.000 0.256 274 L C 0.921 177.803 176.870 0.019 0.000 1.111 274 L CA -1.096 53.766 54.840 0.038 0.000 0.800 274 L CB 0.593 42.655 42.059 0.004 0.000 1.286 274 L HN 0.036 nan 8.230 nan 0.000 0.479 275 N N -0.260 118.442 118.700 0.003 0.000 2.416 275 N HA 0.152 4.892 4.740 -0.000 0.000 0.267 275 N C -0.728 174.787 175.510 0.009 0.000 1.294 275 N CA -0.039 53.015 53.050 0.006 0.000 0.891 275 N CB 1.017 39.508 38.487 0.005 0.000 1.238 275 N HN 0.129 nan 8.380 nan 0.000 0.508 276 V N 2.012 121.932 119.914 0.011 0.000 2.655 276 V HA 0.059 4.179 4.120 -0.000 0.000 0.300 276 V C 0.552 176.671 176.094 0.041 0.000 1.044 276 V CA 0.213 62.543 62.300 0.049 0.000 1.095 276 V CB 0.284 32.137 31.823 0.051 0.000 0.952 276 V HN 0.263 nan 8.190 nan 0.000 0.485 277 K N 3.551 123.972 120.400 0.035 0.000 2.477 277 K HA 0.872 5.192 4.320 -0.000 0.000 0.255 277 K C -1.638 174.822 176.600 -0.234 0.000 0.952 277 K CA -0.873 55.365 56.287 -0.083 0.000 0.826 277 K CB 2.646 35.109 32.500 -0.061 0.000 1.331 277 K HN 0.347 nan 8.250 nan 0.000 0.437 278 V N 1.589 121.226 119.914 -0.461 0.000 2.789 278 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 278 V C -1.667 174.171 176.094 -0.426 0.000 1.073 278 V CA -0.365 61.470 62.300 -0.774 0.000 0.921 278 V CB 1.868 32.689 31.823 -1.669 0.000 1.009 278 V HN 0.968 nan 8.190 nan 0.000 0.426 279 K N 3.978 124.207 120.400 -0.284 0.000 2.571 279 K HA 0.498 4.818 4.320 -0.000 0.000 0.289 279 K C -1.510 175.098 176.600 0.013 0.000 1.028 279 K CA -0.878 55.359 56.287 -0.083 0.000 0.895 279 K CB 1.305 33.796 32.500 -0.015 0.000 1.534 279 K HN 0.356 nan 8.250 nan 0.000 0.421 280 F N 1.974 121.974 119.950 0.082 0.000 2.538 280 F HA 0.165 4.691 4.527 -0.000 0.000 0.371 280 F C 2.114 177.906 175.800 -0.013 0.000 1.087 280 F CA 0.061 58.050 58.000 -0.018 0.000 1.250 280 F CB 0.991 39.972 39.000 -0.032 0.000 1.110 280 F HN 0.675 nan 8.300 nan 0.000 0.570 281 R N 3.018 123.597 120.500 0.132 0.000 2.096 281 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 281 R C 0.320 176.707 176.300 0.144 0.000 1.127 281 R CA 0.923 57.093 56.100 0.116 0.000 0.968 281 R CB -0.287 30.071 30.300 0.096 0.000 0.861 281 R HN 0.614 nan 8.270 nan 0.000 0.440 282 Y N 2.555 122.886 120.300 0.050 0.000 2.496 282 Y HA 0.055 4.605 4.550 -0.000 0.000 0.334 282 Y C -1.060 174.849 175.900 0.015 0.000 1.080 282 Y CA -0.713 57.397 58.100 0.017 0.000 1.355 282 Y CB 0.350 38.798 38.460 -0.020 0.000 1.193 282 Y HN 0.102 nan 8.280 nan 0.000 0.523 283 D N 7.970 128.048 120.400 -0.536 0.000 2.336 283 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 283 D C -0.075 175.817 176.300 -0.679 0.000 1.213 283 D CA 0.579 54.312 54.000 -0.445 0.000 0.870 283 D CB 0.100 40.735 40.800 -0.275 0.000 1.076 283 D HN 0.656 nan 8.370 nan 0.000 0.483 284 I N 0.000 120.346 120.570 -0.373 0.000 2.984 284 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 284 I CA 0.000 61.165 61.300 -0.226 0.000 1.566 284 I CB 0.000 37.885 38.000 -0.192 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494