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 2iam_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGVTQTPKFR ILKIGQSMTL QcTQDMNHNY MYWYRQDPGM GLKLIYYSVG DATA SEQUENCE AGITDKGEVP NGYNVSRSTT EDFPLRLELA APSQTSVYFc ASTYHGTGYF DATA SEQUENCE GEGSWLTVVE DLNKVFPPEV AVFEPSEAEI SHTQKATLVc LATGFFPDHV DATA SEQUENCE ELSWWVNGKE VHSGVCTDPQ PLKEQPALND SRYALSSRLR VSATFWQNPR DATA SEQUENCE NHFRcQVQFY GLSENDEWTQ DRAKPVTQIV SAEAWGRAD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.047 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 G N -0.688 108.032 108.800 -0.132 0.000 2.547 3 G HA2 -0.027 3.933 3.960 0.000 0.000 0.271 3 G HA3 -0.027 3.933 3.960 0.000 0.000 0.271 3 G C 0.004 174.847 174.900 -0.095 0.000 1.209 3 G CA 0.091 45.082 45.100 -0.181 0.000 0.959 3 G HN 1.416 nan 8.290 nan 0.000 0.563 4 V N 1.608 121.526 119.914 0.007 0.000 2.439 4 V HA 0.625 4.745 4.120 0.000 0.000 0.282 4 V C 0.531 176.661 176.094 0.060 0.000 1.039 4 V CA 0.365 62.687 62.300 0.036 0.000 0.913 4 V CB 1.195 33.068 31.823 0.084 0.000 0.983 4 V HN 1.228 nan 8.190 nan 0.000 0.460 5 T N 3.245 117.826 114.554 0.045 0.000 2.815 5 T HA 0.647 4.997 4.350 0.000 0.000 0.289 5 T C -0.633 174.112 174.700 0.075 0.000 1.000 5 T CA -0.840 61.295 62.100 0.060 0.000 0.958 5 T CB 1.256 70.151 68.868 0.045 0.000 0.944 5 T HN 0.779 nan 8.240 nan 0.000 0.442 6 Q N 1.252 121.108 119.800 0.094 0.000 2.365 6 Q HA 0.771 5.111 4.340 0.000 0.000 0.269 6 Q C -0.765 175.299 176.000 0.106 0.000 1.061 6 Q CA -1.017 54.869 55.803 0.137 0.000 0.816 6 Q CB 2.014 30.868 28.738 0.192 0.000 1.325 6 Q HN 0.705 nan 8.270 nan 0.000 0.446 7 T N -2.393 112.225 114.554 0.107 0.000 2.887 7 T HA 0.603 4.953 4.350 0.000 0.000 0.292 7 T C -2.728 171.989 174.700 0.028 0.000 1.087 7 T CA -2.061 60.069 62.100 0.050 0.000 1.009 7 T CB 1.030 69.924 68.868 0.044 0.000 1.203 7 T HN 0.543 nan 8.240 nan 0.000 0.518 8 P HA -0.174 nan 4.420 nan 0.000 0.214 8 P C 0.472 177.704 177.300 -0.114 0.000 0.998 8 P CA 0.687 63.763 63.100 -0.040 0.000 0.832 8 P CB 0.086 31.772 31.700 -0.023 0.000 0.777 9 K N 1.693 121.964 120.400 -0.215 0.000 2.152 9 K HA -0.111 4.209 4.320 0.000 0.000 0.206 9 K C 0.268 176.308 176.600 -0.933 0.000 1.048 9 K CA 1.232 57.212 56.287 -0.512 0.000 0.933 9 K CB 0.021 32.150 32.500 -0.618 0.000 0.721 9 K HN 0.326 nan 8.250 nan 0.000 0.447 10 F N -0.399 119.389 119.950 -0.271 0.000 2.573 10 F HA 0.403 4.930 4.527 0.000 0.000 0.316 10 F C -0.383 175.342 175.800 -0.125 0.000 1.148 10 F CA -1.148 56.654 58.000 -0.330 0.000 0.940 10 F CB 1.879 40.533 39.000 -0.577 0.000 1.214 10 F HN -0.270 nan 8.300 nan 0.000 0.448 11 R N 2.719 123.310 120.500 0.151 0.000 2.621 11 R HA 0.763 5.103 4.340 0.000 0.000 0.284 11 R C -1.877 174.551 176.300 0.213 0.000 0.998 11 R CA -0.637 55.548 56.100 0.142 0.000 0.895 11 R CB 1.490 31.825 30.300 0.058 0.000 1.195 11 R HN 0.705 nan 8.270 nan 0.000 0.450 12 I N 4.273 124.941 120.570 0.164 0.000 2.441 12 I HA 0.460 4.630 4.170 0.000 0.000 0.295 12 I C -0.676 175.510 176.117 0.116 0.000 0.994 12 I CA -0.881 60.513 61.300 0.157 0.000 1.144 12 I CB 1.746 39.830 38.000 0.140 0.000 1.314 12 I HN 0.342 nan 8.210 nan 0.000 0.445 13 L N 6.430 127.719 121.223 0.111 0.000 2.439 13 L HA 0.416 4.756 4.340 0.000 0.000 0.270 13 L C -0.396 176.520 176.870 0.078 0.000 0.972 13 L CA -0.687 54.196 54.840 0.072 0.000 0.836 13 L CB 1.791 43.873 42.059 0.039 0.000 1.255 13 L HN 0.637 nan 8.230 nan 0.000 0.404 14 K N 3.469 123.909 120.400 0.066 0.000 2.319 14 K HA 0.255 4.575 4.320 0.000 0.000 0.265 14 K C -0.088 176.539 176.600 0.045 0.000 1.000 14 K CA -0.359 55.967 56.287 0.064 0.000 0.943 14 K CB 0.743 33.275 32.500 0.053 0.000 0.950 14 K HN 0.553 nan 8.250 nan 0.000 0.485 15 I N 2.188 122.785 120.570 0.046 0.000 2.683 15 I HA -0.139 4.031 4.170 0.000 0.000 0.286 15 I C 1.421 177.546 176.117 0.012 0.000 1.175 15 I CA 1.445 62.763 61.300 0.030 0.000 1.429 15 I CB 0.407 38.426 38.000 0.032 0.000 1.371 15 I HN 1.066 nan 8.210 nan 0.000 0.569 16 G N 3.956 112.755 108.800 -0.002 0.000 2.205 16 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 16 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 16 G C 0.301 175.190 174.900 -0.018 0.000 0.980 16 G CA 0.230 45.323 45.100 -0.013 0.000 0.632 16 G HN 0.570 nan 8.290 nan 0.000 0.533 17 Q N 0.625 120.418 119.800 -0.012 0.000 2.247 17 Q HA 0.737 5.077 4.340 0.000 0.000 0.184 17 Q C 0.858 176.836 176.000 -0.037 0.000 1.067 17 Q CA 0.598 56.392 55.803 -0.016 0.000 1.115 17 Q CB 0.980 29.718 28.738 0.000 0.000 1.147 17 Q HN 0.993 nan 8.270 nan 0.000 0.599 18 S N -0.906 114.769 115.700 -0.041 0.000 2.752 18 S HA 0.831 5.301 4.470 0.000 0.000 0.284 18 S C -1.058 173.502 174.600 -0.067 0.000 1.189 18 S CA -0.896 57.264 58.200 -0.066 0.000 0.835 18 S CB 1.259 64.414 63.200 -0.076 0.000 1.192 18 S HN 0.622 nan 8.310 nan 0.000 0.506 19 M N 0.216 119.760 119.600 -0.094 0.000 2.755 19 M HA 0.390 4.870 4.480 0.000 0.000 0.276 19 M C -2.147 174.068 176.300 -0.142 0.000 1.129 19 M CA -0.081 55.156 55.300 -0.106 0.000 0.832 19 M CB 2.072 34.599 32.600 -0.122 0.000 1.700 19 M HN 0.957 nan 8.290 nan 0.000 0.518 20 T N 3.236 117.708 114.554 -0.137 0.000 3.011 20 T HA 0.548 4.899 4.350 0.000 0.000 0.303 20 T C -0.930 173.672 174.700 -0.163 0.000 0.997 20 T CA -0.547 61.452 62.100 -0.168 0.000 1.007 20 T CB 1.326 70.124 68.868 -0.118 0.000 1.017 20 T HN 0.469 nan 8.240 nan 0.000 0.443 21 L N 3.196 124.264 121.223 -0.258 0.000 2.326 21 L HA 0.471 4.811 4.340 0.000 0.000 0.278 21 L C 0.384 177.242 176.870 -0.020 0.000 1.092 21 L CA -0.958 53.774 54.840 -0.180 0.000 0.810 21 L CB 0.634 42.450 42.059 -0.404 0.000 1.153 21 L HN 0.349 nan 8.230 nan 0.000 0.439 22 Q N 1.997 121.861 119.800 0.105 0.000 2.222 22 Q HA 0.433 4.773 4.340 0.000 0.000 0.252 22 Q C -0.738 175.445 176.000 0.305 0.000 0.926 22 Q CA -0.290 55.613 55.803 0.167 0.000 0.899 22 Q CB 2.257 31.055 28.738 0.099 0.000 1.250 22 Q HN 0.723 nan 8.270 nan 0.000 0.441 23 c N 1.638 120.419 118.600 0.302 0.000 2.701 23 c HA 0.835 5.405 4.570 0.000 0.000 0.336 23 c C -1.101 173.076 174.090 0.145 0.000 1.123 23 c CA -0.033 56.432 56.329 0.227 0.000 1.326 23 c CB 1.095 43.719 42.510 0.191 0.000 1.833 23 c HN 0.834 nan 8.230 nan 0.000 0.473 24 T N 5.669 120.271 114.554 0.080 0.000 2.933 24 T HA 0.622 4.972 4.350 0.000 0.000 0.305 24 T C -1.601 173.104 174.700 0.008 0.000 1.092 24 T CA -0.352 61.776 62.100 0.047 0.000 1.008 24 T CB 1.635 70.528 68.868 0.040 0.000 1.102 24 T HN 0.911 nan 8.240 nan 0.000 0.469 25 Q N 2.421 122.206 119.800 -0.025 0.000 2.268 25 Q HA 0.291 4.631 4.340 0.000 0.000 0.266 25 Q C -1.257 174.673 176.000 -0.118 0.000 1.006 25 Q CA -0.605 55.155 55.803 -0.072 0.000 0.824 25 Q CB 1.929 30.636 28.738 -0.053 0.000 1.306 25 Q HN 0.754 nan 8.270 nan 0.000 0.424 26 D N 3.254 123.564 120.400 -0.150 0.000 2.340 26 D HA 0.104 4.744 4.640 0.000 0.000 0.217 26 D C 0.860 177.018 176.300 -0.236 0.000 1.081 26 D CA 0.167 54.073 54.000 -0.157 0.000 0.842 26 D CB 0.034 40.765 40.800 -0.115 0.000 0.934 26 D HN 0.565 nan 8.370 nan 0.000 0.511 27 M N -0.377 118.997 119.600 -0.377 0.000 2.505 27 M HA 0.212 4.692 4.480 0.000 0.000 0.230 27 M C -0.268 175.705 176.300 -0.545 0.000 1.153 27 M CA -0.086 54.898 55.300 -0.527 0.000 0.997 27 M CB -0.620 31.490 32.600 -0.817 0.000 1.606 27 M HN -0.158 nan 8.290 nan 0.000 0.481 28 N N 0.138 118.612 118.700 -0.378 0.000 2.776 28 N HA -0.171 4.569 4.740 0.000 0.000 0.250 28 N C -0.686 174.644 175.510 -0.299 0.000 1.112 28 N CA 0.242 53.117 53.050 -0.292 0.000 0.733 28 N CB -1.340 37.008 38.487 -0.232 0.000 1.097 28 N HN 0.616 nan 8.380 nan 0.000 0.558 29 H N -0.682 118.243 119.070 -0.241 0.000 2.652 29 H HA 0.148 4.704 4.556 0.000 0.000 0.349 29 H C 1.170 176.308 175.328 -0.317 0.000 1.099 29 H CA -0.520 55.362 56.048 -0.276 0.000 1.417 29 H CB 0.983 30.668 29.762 -0.128 0.000 1.457 29 H HN 0.173 nan 8.280 nan 0.000 0.568 30 N N 0.964 119.485 118.700 -0.299 0.000 2.454 30 N HA -0.040 4.700 4.740 0.000 0.000 0.177 30 N C -0.837 174.684 175.510 0.019 0.000 1.049 30 N CA 0.240 53.141 53.050 -0.249 0.000 0.887 30 N CB 0.548 38.741 38.487 -0.489 0.000 1.095 30 N HN 0.410 nan 8.380 nan 0.000 0.446 31 Y N 1.269 121.531 120.300 -0.063 0.000 2.436 31 Y HA 0.426 4.976 4.550 0.000 0.000 0.343 31 Y C 0.182 175.800 175.900 -0.470 0.000 1.008 31 Y CA -0.388 57.580 58.100 -0.220 0.000 1.241 31 Y CB -0.231 38.213 38.460 -0.026 0.000 1.153 31 Y HN -0.109 nan 8.280 nan 0.000 0.521 32 M N 4.150 123.370 119.600 -0.634 0.000 2.550 32 M HA 0.581 5.061 4.480 0.000 0.000 0.292 32 M C -1.680 174.174 176.300 -0.745 0.000 1.221 32 M CA -0.823 54.092 55.300 -0.642 0.000 0.873 32 M CB 3.061 35.420 32.600 -0.400 0.000 1.727 32 M HN 0.440 nan 8.290 nan 0.000 0.459 33 Y N -0.989 119.387 120.300 0.128 0.000 2.544 33 Y HA 0.495 5.045 4.550 0.000 0.000 0.342 33 Y C -1.589 174.323 175.900 0.020 0.000 1.062 33 Y CA -0.903 57.311 58.100 0.190 0.000 1.023 33 Y CB 1.348 39.791 38.460 -0.028 0.000 1.308 33 Y HN 0.646 nan 8.280 nan 0.000 0.457 34 W N 2.113 123.570 121.300 0.261 0.000 2.520 34 W HA 0.666 5.326 4.660 0.000 0.000 0.323 34 W C -1.255 175.178 176.519 -0.144 0.000 1.062 34 W CA -0.554 56.851 57.345 0.099 0.000 1.215 34 W CB 1.194 30.648 29.460 -0.009 0.000 1.340 34 W HN 0.403 nan 8.180 nan 0.000 0.516 35 Y N 1.679 122.310 120.300 0.551 0.000 2.570 35 Y HA 0.591 5.141 4.550 0.000 0.000 0.345 35 Y C 0.167 176.209 175.900 0.236 0.000 1.014 35 Y CA -1.542 56.751 58.100 0.322 0.000 1.063 35 Y CB 1.882 40.509 38.460 0.278 0.000 1.272 35 Y HN 0.333 nan 8.280 nan 0.000 0.477 36 R N 1.023 121.614 120.500 0.151 0.000 2.803 36 R HA 0.661 5.001 4.340 0.000 0.000 0.276 36 R C -1.521 174.731 176.300 -0.079 0.000 0.978 36 R CA -1.120 54.845 56.100 -0.226 0.000 0.939 36 R CB 2.218 32.181 30.300 -0.561 0.000 1.179 36 R HN 0.689 nan 8.270 nan 0.000 0.472 37 Q N 1.988 121.699 119.800 -0.148 0.000 2.294 37 Q HA 0.198 4.538 4.340 0.000 0.000 0.264 37 Q C -1.399 174.542 176.000 -0.098 0.000 0.992 37 Q CA -0.743 55.019 55.803 -0.068 0.000 0.747 37 Q CB 1.914 30.654 28.738 0.003 0.000 1.262 37 Q HN 0.630 nan 8.270 nan 0.000 0.452 38 D N 5.298 125.662 120.400 -0.059 0.000 2.372 38 D HA 0.189 4.829 4.640 0.000 0.000 0.243 38 D C -2.206 174.093 176.300 -0.001 0.000 1.121 38 D CA -1.180 52.804 54.000 -0.027 0.000 0.898 38 D CB 0.992 41.792 40.800 0.001 0.000 1.202 38 D HN 0.363 nan 8.370 nan 0.000 0.428 39 P HA 0.047 nan 4.420 nan 0.000 0.263 39 P C 0.598 177.928 177.300 0.050 0.000 1.195 39 P CA 0.161 63.297 63.100 0.060 0.000 0.762 39 P CB 0.391 32.154 31.700 0.104 0.000 0.799 40 G N 2.330 111.155 108.800 0.041 0.000 2.198 40 G HA2 -0.187 3.773 3.960 0.000 0.000 0.257 40 G HA3 -0.187 3.773 3.960 0.000 0.000 0.257 40 G C -0.039 174.866 174.900 0.008 0.000 1.042 40 G CA -0.142 44.974 45.100 0.027 0.000 0.791 40 G HN 0.464 nan 8.290 nan 0.000 0.502 41 M N -1.171 118.425 119.600 -0.007 0.000 2.779 41 M HA 0.614 5.094 4.480 0.000 0.000 0.277 41 M C 0.840 177.116 176.300 -0.040 0.000 1.284 41 M CA -0.163 55.127 55.300 -0.016 0.000 0.801 41 M CB 1.009 33.605 32.600 -0.006 0.000 1.712 41 M HN 0.435 nan 8.290 nan 0.000 0.453 42 G N 0.729 109.506 108.800 -0.038 0.000 2.507 42 G HA2 0.565 4.525 3.960 0.000 0.000 0.271 42 G HA3 0.565 4.525 3.960 0.000 0.000 0.271 42 G C -0.633 174.231 174.900 -0.060 0.000 1.189 42 G CA -0.641 44.425 45.100 -0.058 0.000 0.859 42 G HN 0.544 nan 8.290 nan 0.000 0.542 43 L N 1.322 122.483 121.223 -0.104 0.000 2.418 43 L HA 0.218 4.558 4.340 0.000 0.000 0.274 43 L C 0.653 177.560 176.870 0.062 0.000 1.135 43 L CA 0.204 55.003 54.840 -0.068 0.000 0.870 43 L CB 0.393 42.280 42.059 -0.286 0.000 1.154 43 L HN 0.291 nan 8.230 nan 0.000 0.462 44 K N 4.273 124.756 120.400 0.138 0.000 2.206 44 K HA 0.412 4.732 4.320 0.000 0.000 0.264 44 K C -0.736 176.020 176.600 0.260 0.000 0.967 44 K CA -1.068 55.311 56.287 0.153 0.000 0.844 44 K CB 2.443 34.985 32.500 0.069 0.000 1.099 44 K HN 0.317 nan 8.250 nan 0.000 0.441 45 L N 4.098 125.456 121.223 0.224 0.000 2.410 45 L HA 0.089 4.429 4.340 0.000 0.000 0.273 45 L C 0.758 177.630 176.870 0.002 0.000 1.144 45 L CA 0.474 55.328 54.840 0.023 0.000 0.863 45 L CB 0.261 42.306 42.059 -0.024 0.000 1.140 45 L HN 0.654 nan 8.230 nan 0.000 0.463 46 I N 4.659 125.224 120.570 -0.008 0.000 2.364 46 I HA 0.068 4.238 4.170 0.000 0.000 0.241 46 I C -0.295 175.861 176.117 0.065 0.000 1.082 46 I CA 0.477 61.774 61.300 -0.005 0.000 1.401 46 I CB -0.036 37.891 38.000 -0.122 0.000 1.126 46 I HN 0.451 nan 8.210 nan 0.000 0.429 47 Y N -1.346 119.021 120.300 0.112 0.000 2.609 47 Y HA 0.478 5.028 4.550 0.000 0.000 0.336 47 Y C -1.045 175.125 175.900 0.450 0.000 1.129 47 Y CA -1.206 57.034 58.100 0.234 0.000 1.040 47 Y CB 2.103 40.657 38.460 0.156 0.000 1.310 47 Y HN 0.054 nan 8.280 nan 0.000 0.460 48 Y N -0.527 120.078 120.300 0.507 0.000 2.638 48 Y HA 0.761 5.311 4.550 0.000 0.000 0.335 48 Y C -1.559 174.425 175.900 0.140 0.000 1.155 48 Y CA -1.173 57.139 58.100 0.355 0.000 1.046 48 Y CB 1.950 40.605 38.460 0.324 0.000 1.303 48 Y HN 0.442 nan 8.280 nan 0.000 0.460 49 S N 2.023 117.489 115.700 -0.389 0.000 2.720 49 S HA 0.390 4.860 4.470 0.000 0.000 0.278 49 S C -0.080 174.276 174.600 -0.406 0.000 1.172 49 S CA -0.159 57.716 58.200 -0.542 0.000 1.019 49 S CB 0.931 63.598 63.200 -0.889 0.000 1.049 49 S HN 1.497 nan 8.310 nan 0.000 0.483 50 V N 2.447 122.190 119.914 -0.285 0.000 3.217 50 V HA 0.617 4.737 4.120 0.000 0.000 0.264 50 V C 1.114 177.269 176.094 0.101 0.000 1.135 50 V CA 1.070 63.343 62.300 -0.046 0.000 1.142 50 V CB -1.042 30.737 31.823 -0.074 0.000 0.754 50 V HN 1.129 nan 8.190 nan 0.000 0.484 51 G N -1.250 107.519 108.800 -0.052 0.000 2.320 51 G HA2 0.552 4.512 3.960 0.000 0.000 0.296 51 G HA3 0.552 4.512 3.960 0.000 0.000 0.296 51 G C -0.637 174.211 174.900 -0.088 0.000 1.306 51 G CA -0.459 44.610 45.100 -0.051 0.000 0.836 51 G HN 0.864 nan 8.290 nan 0.000 0.517 52 A N -0.688 122.089 122.820 -0.072 0.000 2.566 52 A HA 0.523 4.843 4.320 0.000 0.000 0.245 52 A C 1.825 179.386 177.584 -0.038 0.000 1.056 52 A CA 1.968 53.973 52.037 -0.055 0.000 0.757 52 A CB -0.570 18.403 19.000 -0.043 0.000 0.979 52 A HN 2.867 nan 8.150 nan 0.000 0.508 53 G N 1.564 110.348 108.800 -0.027 0.000 2.184 53 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 53 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 53 G C 0.078 174.968 174.900 -0.016 0.000 0.975 53 G CA 0.643 45.736 45.100 -0.012 0.000 0.642 53 G HN 0.931 nan 8.290 nan 0.000 0.536 54 I N 1.927 122.473 120.570 -0.041 0.000 2.336 54 I HA 0.625 4.795 4.170 0.000 0.000 0.292 54 I C 0.567 176.635 176.117 -0.081 0.000 0.991 54 I CA 0.054 61.320 61.300 -0.057 0.000 1.227 54 I CB 2.014 39.968 38.000 -0.077 0.000 1.366 54 I HN 0.285 nan 8.210 nan 0.000 0.466 55 T N 0.798 115.329 114.554 -0.037 0.000 2.883 55 T HA 0.608 4.958 4.350 0.000 0.000 0.301 55 T C -1.218 173.479 174.700 -0.006 0.000 1.158 55 T CA -0.923 61.181 62.100 0.006 0.000 1.007 55 T CB 2.493 71.471 68.868 0.183 0.000 1.186 55 T HN 0.413 nan 8.240 nan 0.000 0.499 56 D N 0.523 120.911 120.400 -0.019 0.000 2.859 56 D HA 0.299 4.939 4.640 0.000 0.000 0.223 56 D C -0.866 175.373 176.300 -0.101 0.000 1.218 56 D CA -0.691 53.258 54.000 -0.086 0.000 0.850 56 D CB 2.719 43.337 40.800 -0.304 0.000 1.656 56 D HN 0.503 nan 8.370 nan 0.000 0.484 57 K N 0.590 120.846 120.400 -0.240 0.000 2.412 57 K HA 0.367 4.687 4.320 0.000 0.000 0.281 57 K C 0.807 177.269 176.600 -0.231 0.000 1.027 57 K CA -0.012 55.940 56.287 -0.559 0.000 0.989 57 K CB 0.840 33.130 32.500 -0.349 0.000 0.935 57 K HN 0.423 nan 8.250 nan 0.000 0.475 58 G N 1.835 110.483 108.800 -0.253 0.000 2.494 58 G HA2 -0.029 3.931 3.960 0.000 0.000 0.270 58 G HA3 -0.029 3.931 3.960 0.000 0.000 0.270 58 G C 0.151 175.019 174.900 -0.053 0.000 1.423 58 G CA -0.399 44.675 45.100 -0.043 0.000 1.055 58 G HN 0.769 nan 8.290 nan 0.000 0.536 59 E N -1.276 118.916 120.200 -0.013 0.000 2.338 59 E HA -0.008 4.342 4.350 0.000 0.000 0.197 59 E C 0.990 177.595 176.600 0.008 0.000 1.007 59 E CA 0.921 57.321 56.400 0.000 0.000 0.849 59 E CB 0.007 29.717 29.700 0.016 0.000 0.774 59 E HN 0.296 nan 8.360 nan 0.000 0.506 60 V N -2.801 117.119 119.914 0.009 0.000 2.864 60 V HA 0.197 4.317 4.120 0.000 0.000 0.378 60 V C -2.295 173.855 176.094 0.094 0.000 1.346 60 V CA -1.055 61.278 62.300 0.056 0.000 1.328 60 V CB 0.569 32.440 31.823 0.079 0.000 1.361 60 V HN -0.064 nan 8.190 nan 0.000 0.641 61 P HA -0.021 nan 4.420 nan 0.000 0.236 61 P C 0.095 177.613 177.300 0.363 0.000 1.172 61 P CA 0.649 63.801 63.100 0.087 0.000 0.759 61 P CB -0.014 31.509 31.700 -0.295 0.000 0.843 62 N N 0.642 119.521 118.700 0.299 0.000 2.458 62 N HA 0.345 5.085 4.740 0.000 0.000 0.270 62 N C 1.465 177.066 175.510 0.153 0.000 1.102 62 N CA 0.919 54.098 53.050 0.215 0.000 0.967 62 N CB 0.074 38.633 38.487 0.120 0.000 1.078 62 N HN 0.084 nan 8.380 nan 0.000 0.471 63 G N 0.803 109.614 108.800 0.019 0.000 2.141 63 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 63 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 63 G C -0.676 173.986 174.900 -0.397 0.000 0.982 63 G CA 0.033 45.005 45.100 -0.213 0.000 0.662 63 G HN 0.536 nan 8.290 nan 0.000 0.527 64 Y N -0.575 119.749 120.300 0.039 0.000 2.581 64 Y HA 0.698 5.248 4.550 0.000 0.000 0.345 64 Y C 0.295 176.144 175.900 -0.085 0.000 1.036 64 Y CA -0.964 57.115 58.100 -0.035 0.000 1.042 64 Y CB 2.075 40.554 38.460 0.033 0.000 1.289 64 Y HN 0.203 nan 8.280 nan 0.000 0.471 65 N N -0.541 118.100 118.700 -0.098 0.000 2.708 65 N HA 0.802 5.542 4.740 0.000 0.000 0.257 65 N C -2.282 172.934 175.510 -0.490 0.000 1.373 65 N CA -0.613 52.226 53.050 -0.352 0.000 0.843 65 N CB 2.431 40.803 38.487 -0.193 0.000 1.503 65 N HN 0.332 nan 8.380 nan 0.000 0.504 66 V N 0.766 120.346 119.914 -0.557 0.000 3.077 66 V HA 0.653 4.773 4.120 0.000 0.000 0.299 66 V C -1.365 174.608 176.094 -0.202 0.000 1.276 66 V CA -0.404 61.607 62.300 -0.482 0.000 0.993 66 V CB 2.143 33.534 31.823 -0.720 0.000 1.076 66 V HN 0.860 nan 8.190 nan 0.000 0.434 67 S N 3.606 119.276 115.700 -0.049 0.000 2.569 67 S HA 0.866 5.336 4.470 0.000 0.000 0.280 67 S C -0.871 173.874 174.600 0.241 0.000 1.111 67 S CA -0.960 57.289 58.200 0.081 0.000 0.887 67 S CB 2.532 65.743 63.200 0.018 0.000 1.095 67 S HN 0.698 nan 8.310 nan 0.000 0.476 68 R N 1.039 121.637 120.500 0.162 0.000 2.653 68 R HA 0.391 4.731 4.340 0.000 0.000 0.269 68 R C 0.544 176.867 176.300 0.038 0.000 1.603 68 R CA 0.062 56.229 56.100 0.111 0.000 1.671 68 R CB -0.255 30.053 30.300 0.015 0.000 1.300 68 R HN 0.800 nan 8.270 nan 0.000 0.668 69 S N -1.528 114.195 115.700 0.038 0.000 2.489 69 S HA -0.019 4.451 4.470 0.000 0.000 0.228 69 S C 0.819 175.419 174.600 -0.000 0.000 0.995 69 S CA 0.620 58.828 58.200 0.014 0.000 0.934 69 S CB 0.016 63.224 63.200 0.013 0.000 0.771 69 S HN 0.509 nan 8.310 nan 0.000 0.522 70 T N -1.899 112.657 114.554 0.002 0.000 2.921 70 T HA 0.447 4.797 4.350 0.000 0.000 0.297 70 T C 0.767 175.447 174.700 -0.032 0.000 1.013 70 T CA -0.402 61.689 62.100 -0.016 0.000 0.990 70 T CB 1.461 70.324 68.868 -0.009 0.000 1.023 70 T HN -0.065 nan 8.240 nan 0.000 0.447 71 T N 2.426 116.944 114.554 -0.061 0.000 2.731 71 T HA -0.247 4.104 4.350 0.000 0.000 0.263 71 T C 1.442 176.096 174.700 -0.077 0.000 1.033 71 T CA 2.511 64.557 62.100 -0.090 0.000 1.160 71 T CB -0.402 68.402 68.868 -0.106 0.000 0.849 71 T HN 0.794 nan 8.240 nan 0.000 0.469 72 E N 0.803 120.973 120.200 -0.050 0.000 2.230 72 E HA 0.115 4.465 4.350 0.000 0.000 0.192 72 E C 0.037 176.641 176.600 0.006 0.000 0.987 72 E CA 0.576 56.953 56.400 -0.038 0.000 0.841 72 E CB 0.177 29.857 29.700 -0.033 0.000 0.783 72 E HN 0.644 nan 8.360 nan 0.000 0.481 73 D N -1.069 119.355 120.400 0.040 0.000 2.619 73 D HA 0.311 4.951 4.640 0.000 0.000 0.241 73 D C -1.240 175.196 176.300 0.227 0.000 1.087 73 D CA -0.589 53.480 54.000 0.115 0.000 0.851 73 D CB 1.465 42.325 40.800 0.100 0.000 1.474 73 D HN -0.152 nan 8.370 nan 0.000 0.478 74 F N 2.496 122.500 119.950 0.090 0.000 2.686 74 F HA 0.384 4.911 4.527 0.000 0.000 0.365 74 F C -2.680 173.316 175.800 0.327 0.000 1.196 74 F CA -2.895 55.206 58.000 0.168 0.000 1.198 74 F CB 0.880 39.963 39.000 0.139 0.000 1.454 74 F HN 0.073 nan 8.300 nan 0.000 0.539 75 P HA 0.276 nan 4.420 nan 0.000 0.274 75 P C -1.069 176.095 177.300 -0.226 0.000 1.231 75 P CA -0.314 62.815 63.100 0.048 0.000 0.790 75 P CB 1.678 33.376 31.700 -0.002 0.000 0.951 76 L N 2.055 123.007 121.223 -0.453 0.000 2.349 76 L HA 0.568 4.908 4.340 0.000 0.000 0.278 76 L C -0.310 176.255 176.870 -0.508 0.000 0.996 76 L CA -0.721 53.670 54.840 -0.748 0.000 0.825 76 L CB 1.497 42.602 42.059 -1.590 0.000 1.243 76 L HN 0.216 nan 8.230 nan 0.000 0.412 77 R N 4.305 124.590 120.500 -0.359 0.000 2.294 77 R HA 0.668 5.008 4.340 0.000 0.000 0.319 77 R C -1.554 174.626 176.300 -0.201 0.000 0.984 77 R CA -0.611 55.340 56.100 -0.248 0.000 0.861 77 R CB 0.907 31.095 30.300 -0.186 0.000 1.104 77 R HN 0.684 nan 8.270 nan 0.000 0.451 78 L N 4.352 125.445 121.223 -0.217 0.000 2.272 78 L HA 0.266 4.606 4.340 0.000 0.000 0.289 78 L C 0.989 177.742 176.870 -0.195 0.000 1.032 78 L CA 0.037 54.726 54.840 -0.251 0.000 0.810 78 L CB 1.764 43.650 42.059 -0.288 0.000 1.205 78 L HN 0.710 nan 8.230 nan 0.000 0.422 79 E N 2.362 122.454 120.200 -0.181 0.000 2.122 79 E HA 0.075 4.425 4.350 0.000 0.000 0.190 79 E C -0.044 176.493 176.600 -0.105 0.000 0.977 79 E CA 0.789 57.116 56.400 -0.123 0.000 0.820 79 E CB 0.395 30.035 29.700 -0.100 0.000 0.770 79 E HN 0.273 nan 8.360 nan 0.000 0.462 80 L N 0.423 121.572 121.223 -0.123 0.000 2.492 80 L HA 0.347 4.687 4.340 0.000 0.000 0.259 80 L C -1.187 175.629 176.870 -0.090 0.000 1.229 80 L CA -0.422 54.366 54.840 -0.087 0.000 0.903 80 L CB 0.997 43.010 42.059 -0.076 0.000 1.114 80 L HN -0.140 nan 8.230 nan 0.000 0.494 81 A N 3.001 125.777 122.820 -0.072 0.000 2.476 81 A HA 0.649 4.969 4.320 0.000 0.000 0.275 81 A C 0.630 178.197 177.584 -0.030 0.000 1.133 81 A CA 0.532 52.533 52.037 -0.061 0.000 0.797 81 A CB -0.228 18.754 19.000 -0.029 0.000 1.081 81 A HN 0.860 nan 8.150 nan 0.000 0.510 82 A N 4.579 127.377 122.820 -0.037 0.000 2.293 82 A HA 0.702 5.022 4.320 0.000 0.000 0.302 82 A C -1.570 176.033 177.584 0.033 0.000 1.119 82 A CA -1.680 50.355 52.037 -0.003 0.000 0.823 82 A CB 0.430 19.422 19.000 -0.014 0.000 1.097 82 A HN 0.529 nan 8.150 nan 0.000 0.491 83 P HA -0.108 nan 4.420 nan 0.000 0.221 83 P C 1.531 178.887 177.300 0.094 0.000 1.150 83 P CA 1.688 64.838 63.100 0.083 0.000 0.800 83 P CB 0.079 31.825 31.700 0.077 0.000 0.787 84 S N -0.717 115.029 115.700 0.077 0.000 2.493 84 S HA -0.198 4.272 4.470 0.000 0.000 0.243 84 S C 1.667 176.340 174.600 0.121 0.000 0.991 84 S CA 1.004 59.257 58.200 0.088 0.000 0.957 84 S CB -1.086 62.157 63.200 0.072 0.000 0.756 84 S HN 0.264 nan 8.310 nan 0.000 0.521 85 Q N 0.765 120.642 119.800 0.129 0.000 2.360 85 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 85 Q C -0.238 175.921 176.000 0.265 0.000 0.915 85 Q CA 0.045 55.980 55.803 0.221 0.000 0.943 85 Q CB 0.221 29.048 28.738 0.147 0.000 1.064 85 Q HN 0.403 nan 8.270 nan 0.000 0.511 86 T N 1.035 115.705 114.554 0.194 0.000 2.765 86 T HA 0.181 4.531 4.350 0.000 0.000 0.284 86 T C -0.202 174.585 174.700 0.144 0.000 0.946 86 T CA 0.295 62.514 62.100 0.199 0.000 1.185 86 T CB 0.276 69.258 68.868 0.190 0.000 0.887 86 T HN 0.077 nan 8.240 nan 0.000 0.532 87 S N 2.442 118.210 115.700 0.113 0.000 2.636 87 S HA 0.489 4.959 4.470 0.000 0.000 0.266 87 S C -1.312 173.152 174.600 -0.228 0.000 1.147 87 S CA -0.839 57.298 58.200 -0.105 0.000 0.815 87 S CB 0.963 63.977 63.200 -0.310 0.000 1.119 87 S HN 0.359 nan 8.310 nan 0.000 0.470 88 V N 3.148 122.812 119.914 -0.418 0.000 2.406 88 V HA 0.455 4.575 4.120 0.000 0.000 0.272 88 V C -1.150 174.516 176.094 -0.713 0.000 1.043 88 V CA -0.234 61.645 62.300 -0.702 0.000 0.915 88 V CB -0.029 31.237 31.823 -0.929 0.000 0.988 88 V HN 0.720 nan 8.190 nan 0.000 0.466 89 Y N 4.475 124.470 120.300 -0.507 0.000 2.361 89 Y HA 0.703 5.253 4.550 0.000 0.000 0.332 89 Y C -0.325 175.429 175.900 -0.243 0.000 1.101 89 Y CA -0.752 57.246 58.100 -0.171 0.000 1.137 89 Y CB 1.519 39.949 38.460 -0.051 0.000 1.207 89 Y HN 0.499 nan 8.280 nan 0.000 0.463 90 F N 1.405 121.633 119.950 0.464 0.000 2.561 90 F HA 0.470 4.997 4.527 0.000 0.000 0.313 90 F C -0.524 175.398 175.800 0.203 0.000 1.126 90 F CA -1.116 57.049 58.000 0.276 0.000 0.918 90 F CB 1.395 40.450 39.000 0.092 0.000 1.199 90 F HN 0.453 nan 8.300 nan 0.000 0.444 91 c N 3.284 121.879 118.600 -0.009 0.000 2.376 91 c HA 0.963 5.533 4.570 0.000 0.000 0.335 91 c C -0.281 173.834 174.090 0.042 0.000 1.229 91 c CA -0.080 55.917 56.329 -0.554 0.000 1.867 91 c CB -0.361 41.537 42.510 -1.020 0.000 2.319 91 c HN 0.949 nan 8.230 nan 0.000 0.515 92 A N 3.696 126.536 122.820 0.033 0.000 2.498 92 A HA 0.926 5.246 4.320 0.000 0.000 0.298 92 A C -0.565 177.085 177.584 0.109 0.000 1.075 92 A CA -0.167 51.854 52.037 -0.027 0.000 0.714 92 A CB 1.671 20.414 19.000 -0.429 0.000 1.299 92 A HN 1.600 nan 8.150 nan 0.000 0.407 93 S N -0.152 115.608 115.700 0.099 0.000 2.569 93 S HA 0.939 5.409 4.470 0.000 0.000 0.280 93 S C -0.313 174.332 174.600 0.074 0.000 1.111 93 S CA 0.262 58.541 58.200 0.131 0.000 0.887 93 S CB 1.780 65.096 63.200 0.194 0.000 1.095 93 S HN 2.311 nan 8.310 nan 0.000 0.476 94 T N -1.195 113.285 114.554 -0.123 0.000 2.648 94 T HA 0.644 4.994 4.350 0.000 0.000 0.304 94 T C -0.640 173.764 174.700 -0.493 0.000 1.312 94 T CA -0.284 61.540 62.100 -0.460 0.000 1.023 94 T CB 0.966 69.791 68.868 -0.072 0.000 1.612 94 T HN 1.069 nan 8.240 nan 0.000 0.487 95 Y N -0.912 119.060 120.300 -0.547 0.000 3.297 95 Y HA 0.314 4.864 4.550 0.000 0.000 0.165 95 Y C 2.078 177.694 175.900 -0.473 0.000 0.957 95 Y CA 0.668 58.386 58.100 -0.637 0.000 1.825 95 Y CB -0.240 37.835 38.460 -0.641 0.000 1.403 95 Y HN 0.834 nan 8.280 nan 0.000 0.297 96 H N -0.502 118.466 119.070 -0.171 0.000 2.525 96 H HA 0.389 4.945 4.556 0.000 0.000 0.275 96 H C 1.404 176.681 175.328 -0.086 0.000 0.984 96 H CA 1.072 57.011 56.048 -0.181 0.000 1.264 96 H CB 0.831 30.553 29.762 -0.067 0.000 1.432 96 H HN 0.496 nan 8.280 nan 0.000 0.549 97 G N -0.693 108.134 108.800 0.044 0.000 2.861 97 G HA2 0.006 3.966 3.960 0.000 0.000 0.140 97 G HA3 0.006 3.966 3.960 0.000 0.000 0.140 97 G C -0.087 174.783 174.900 -0.050 0.000 1.440 97 G CA -0.212 44.895 45.100 0.011 0.000 0.907 97 G HN 0.148 nan 8.290 nan 0.000 0.686 98 T N 1.372 115.887 114.554 -0.064 0.000 2.918 98 T HA 0.507 4.857 4.350 0.000 0.000 0.302 98 T C 0.442 174.940 174.700 -0.337 0.000 1.045 98 T CA 0.505 62.458 62.100 -0.245 0.000 1.114 98 T CB 1.372 70.027 68.868 -0.355 0.000 0.965 98 T HN 0.578 nan 8.240 nan 0.000 0.540 99 G N 1.093 109.653 108.800 -0.401 0.000 2.356 99 G HA2 0.581 4.541 3.960 0.000 0.000 0.322 99 G HA3 0.581 4.541 3.960 0.000 0.000 0.322 99 G C -1.548 173.071 174.900 -0.470 0.000 1.125 99 G CA -0.530 44.364 45.100 -0.344 0.000 0.885 99 G HN 0.647 nan 8.290 nan 0.000 0.467 100 Y N 0.348 120.524 120.300 -0.207 0.000 2.425 100 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 100 Y C -0.488 175.283 175.900 -0.215 0.000 0.969 100 Y CA -0.723 57.312 58.100 -0.108 0.000 1.052 100 Y CB 2.499 40.976 38.460 0.029 0.000 1.215 100 Y HN 0.457 nan 8.280 nan 0.000 0.451 101 F N 1.099 121.158 119.950 0.181 0.000 2.495 101 F HA 0.633 5.160 4.527 0.000 0.000 0.327 101 F C 0.881 176.770 175.800 0.148 0.000 1.103 101 F CA -0.921 57.150 58.000 0.119 0.000 0.949 101 F CB 1.732 40.735 39.000 0.005 0.000 1.142 101 F HN 0.650 nan 8.300 nan 0.000 0.457 102 G N 1.655 110.686 108.800 0.385 0.000 2.651 102 G HA2 0.113 4.073 3.960 0.000 0.000 0.260 102 G HA3 0.113 4.073 3.960 0.000 0.000 0.260 102 G C 0.326 175.424 174.900 0.330 0.000 1.216 102 G CA -0.344 44.918 45.100 0.271 0.000 0.913 102 G HN 0.818 nan 8.290 nan 0.000 0.535 103 E N -0.570 119.774 120.200 0.241 0.000 2.511 103 E HA 0.303 4.653 4.350 0.000 0.000 0.196 103 E C 1.220 178.006 176.600 0.311 0.000 1.066 103 E CA 0.739 57.298 56.400 0.266 0.000 0.871 103 E CB 0.040 29.843 29.700 0.171 0.000 0.863 103 E HN 0.937 nan 8.360 nan 0.000 0.520 104 G N -0.143 108.739 108.800 0.136 0.000 2.662 104 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 104 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 104 G C -0.574 174.129 174.900 -0.329 0.000 1.271 104 G CA -0.588 44.230 45.100 -0.470 0.000 0.816 104 G HN 0.038 nan 8.290 nan 0.000 0.608 105 S N 0.381 115.743 115.700 -0.563 0.000 2.733 105 S HA 0.531 5.001 4.470 0.000 0.000 0.294 105 S C -0.549 173.902 174.600 -0.248 0.000 1.149 105 S CA -0.545 57.523 58.200 -0.219 0.000 1.034 105 S CB 1.038 64.201 63.200 -0.062 0.000 1.015 105 S HN 0.549 nan 8.310 nan 0.000 0.486 106 W N 4.672 125.701 121.300 -0.451 0.000 2.367 106 W HA 0.342 5.002 4.660 0.000 0.000 0.329 106 W C -0.469 175.979 176.519 -0.117 0.000 1.066 106 W CA -0.608 56.572 57.345 -0.274 0.000 1.435 106 W CB 0.409 29.652 29.460 -0.361 0.000 1.296 106 W HN 0.317 nan 8.180 nan 0.000 0.401 107 L N 4.026 125.386 121.223 0.227 0.000 2.264 107 L HA 0.403 4.743 4.340 0.000 0.000 0.289 107 L C -0.041 177.013 176.870 0.306 0.000 1.044 107 L CA 0.326 55.316 54.840 0.250 0.000 0.807 107 L CB 1.371 43.550 42.059 0.201 0.000 1.192 107 L HN 0.134 nan 8.230 nan 0.000 0.425 108 T N 3.695 118.434 114.554 0.308 0.000 2.807 108 T HA 0.412 4.762 4.350 0.000 0.000 0.279 108 T C -0.339 174.486 174.700 0.208 0.000 0.993 108 T CA -0.369 61.874 62.100 0.238 0.000 0.970 108 T CB 1.960 70.909 68.868 0.136 0.000 0.950 108 T HN 0.224 nan 8.240 nan 0.000 0.441 109 V N 4.394 124.427 119.914 0.198 0.000 2.439 109 V HA 0.646 4.766 4.120 0.000 0.000 0.282 109 V C 0.298 176.506 176.094 0.189 0.000 1.039 109 V CA -0.628 61.770 62.300 0.162 0.000 0.913 109 V CB 1.273 33.170 31.823 0.124 0.000 0.983 109 V HN 0.794 nan 8.190 nan 0.000 0.460 110 V N 1.760 121.777 119.914 0.171 0.000 3.046 110 V HA 0.647 4.767 4.120 0.000 0.000 0.316 110 V C 0.731 176.890 176.094 0.109 0.000 1.104 110 V CA -0.561 61.844 62.300 0.175 0.000 1.006 110 V CB 2.022 33.983 31.823 0.229 0.000 1.058 110 V HN 0.662 nan 8.190 nan 0.000 0.440 111 E N 1.660 121.910 120.200 0.084 0.000 2.047 111 E HA 0.019 4.369 4.350 0.000 0.000 0.191 111 E C 0.324 176.954 176.600 0.050 0.000 0.987 111 E CA 2.014 58.446 56.400 0.052 0.000 0.799 111 E CB 0.098 29.818 29.700 0.033 0.000 0.752 111 E HN 1.085 nan 8.360 nan 0.000 0.449 112 D N -3.418 117.018 120.400 0.060 0.000 2.596 112 D HA 0.178 4.818 4.640 0.000 0.000 0.262 112 D C 0.117 176.477 176.300 0.099 0.000 1.210 112 D CA -0.626 53.410 54.000 0.060 0.000 0.873 112 D CB 0.395 41.209 40.800 0.024 0.000 1.408 112 D HN -0.039 nan 8.370 nan 0.000 0.441 113 L N -0.188 121.106 121.223 0.119 0.000 2.492 113 L HA 0.144 4.484 4.340 0.000 0.000 0.223 113 L C 1.781 178.782 176.870 0.219 0.000 1.132 113 L CA 0.327 55.286 54.840 0.199 0.000 0.850 113 L CB -0.576 41.640 42.059 0.262 0.000 0.966 113 L HN 0.487 nan 8.230 nan 0.000 0.454 114 N N 0.698 119.456 118.700 0.098 0.000 2.520 114 N HA -0.173 4.567 4.740 0.000 0.000 0.185 114 N C 1.589 177.072 175.510 -0.045 0.000 1.068 114 N CA 0.845 53.907 53.050 0.020 0.000 0.911 114 N CB 0.125 38.566 38.487 -0.077 0.000 0.961 114 N HN -0.019 nan 8.380 nan 0.000 0.446 115 K N -0.637 119.783 120.400 0.034 0.000 2.362 115 K HA 0.081 4.401 4.320 0.000 0.000 0.200 115 K C -0.333 176.349 176.600 0.137 0.000 1.046 115 K CA 0.232 56.544 56.287 0.041 0.000 0.952 115 K CB 0.023 32.504 32.500 -0.032 0.000 0.753 115 K HN 0.007 nan 8.250 nan 0.000 0.466 116 V N 1.609 121.581 119.914 0.097 0.000 2.546 116 V HA 0.301 4.421 4.120 0.000 0.000 0.284 116 V C -0.342 175.681 176.094 -0.119 0.000 1.050 116 V CA -0.392 62.062 62.300 0.258 0.000 0.981 116 V CB 0.544 32.525 31.823 0.264 0.000 0.990 116 V HN -0.058 nan 8.190 nan 0.000 0.474 117 F N 5.027 125.169 119.950 0.321 0.000 2.578 117 F HA 0.585 5.112 4.527 0.000 0.000 0.311 117 F C -2.344 173.316 175.800 -0.232 0.000 1.094 117 F CA -2.205 55.849 58.000 0.091 0.000 0.923 117 F CB 2.671 41.736 39.000 0.108 0.000 1.230 117 F HN 0.307 nan 8.300 nan 0.000 0.450 118 P HA 0.240 nan 4.420 nan 0.000 0.276 118 P C -2.816 174.240 177.300 -0.407 0.000 1.252 118 P CA -1.803 60.646 63.100 -1.085 0.000 0.802 118 P CB 0.542 31.858 31.700 -0.641 0.000 1.035 119 P HA 0.216 nan 4.420 nan 0.000 0.271 119 P C -0.381 176.874 177.300 -0.074 0.000 1.218 119 P CA 0.224 63.276 63.100 -0.079 0.000 0.780 119 P CB 0.644 32.175 31.700 -0.282 0.000 0.901 120 E N 0.693 120.904 120.200 0.019 0.000 2.197 120 E HA 0.374 4.724 4.350 0.000 0.000 0.281 120 E C -0.836 175.766 176.600 0.004 0.000 0.995 120 E CA -0.827 55.571 56.400 -0.003 0.000 0.808 120 E CB 1.136 30.849 29.700 0.022 0.000 1.093 120 E HN 0.163 nan 8.360 nan 0.000 0.394 121 V N 2.269 122.160 119.914 -0.038 0.000 2.448 121 V HA 0.737 4.857 4.120 0.000 0.000 0.295 121 V C -0.391 175.664 176.094 -0.065 0.000 1.025 121 V CA -0.738 61.533 62.300 -0.049 0.000 0.859 121 V CB 1.445 33.205 31.823 -0.106 0.000 0.988 121 V HN 0.741 nan 8.190 nan 0.000 0.431 122 A N 4.137 126.924 122.820 -0.055 0.000 2.414 122 A HA 0.919 5.239 4.320 0.000 0.000 0.306 122 A C -1.084 176.333 177.584 -0.279 0.000 1.054 122 A CA -0.606 51.298 52.037 -0.220 0.000 0.724 122 A CB 2.031 20.843 19.000 -0.313 0.000 1.267 122 A HN 0.634 nan 8.150 nan 0.000 0.418 123 V N 1.715 121.399 119.914 -0.382 0.000 2.513 123 V HA 0.655 4.775 4.120 0.000 0.000 0.299 123 V C -1.229 174.618 176.094 -0.412 0.000 1.035 123 V CA -0.275 61.914 62.300 -0.184 0.000 0.889 123 V CB 1.234 33.065 31.823 0.012 0.000 0.988 123 V HN 0.683 nan 8.190 nan 0.000 0.440 124 F N 1.619 121.606 119.950 0.061 0.000 2.507 124 F HA 0.569 5.096 4.527 0.000 0.000 0.325 124 F C 0.398 176.167 175.800 -0.052 0.000 1.116 124 F CA -1.050 56.961 58.000 0.019 0.000 0.930 124 F CB 1.302 40.307 39.000 0.009 0.000 1.146 124 F HN 0.470 nan 8.300 nan 0.000 0.447 125 E N 3.542 123.773 120.200 0.051 0.000 2.319 125 E HA 0.359 4.709 4.350 0.000 0.000 0.268 125 E C -2.382 174.021 176.600 -0.328 0.000 1.050 125 E CA -1.987 54.266 56.400 -0.245 0.000 0.878 125 E CB 0.243 29.885 29.700 -0.097 0.000 1.066 125 E HN 0.242 nan 8.360 nan 0.000 0.406 126 P HA -0.074 nan 4.420 nan 0.000 0.269 126 P C -0.370 176.768 177.300 -0.271 0.000 1.217 126 P CA -0.185 62.639 63.100 -0.461 0.000 0.783 126 P CB 0.576 31.896 31.700 -0.634 0.000 0.898 127 S N 0.293 115.901 115.700 -0.153 0.000 2.580 127 S HA 0.111 4.581 4.470 0.000 0.000 0.274 127 S C 1.113 175.690 174.600 -0.040 0.000 1.329 127 S CA -0.205 57.954 58.200 -0.068 0.000 1.036 127 S CB 0.776 63.946 63.200 -0.050 0.000 0.919 127 S HN 0.274 nan 8.310 nan 0.000 0.515 128 E N 2.403 122.611 120.200 0.012 0.000 2.110 128 E HA 0.021 4.371 4.350 0.000 0.000 0.193 128 E C 2.238 178.860 176.600 0.036 0.000 0.988 128 E CA 1.614 58.042 56.400 0.047 0.000 0.804 128 E CB -0.724 29.013 29.700 0.061 0.000 0.745 128 E HN 0.817 nan 8.360 nan 0.000 0.458 129 A N 0.778 123.608 122.820 0.016 0.000 1.883 129 A HA -0.287 4.033 4.320 0.000 0.000 0.217 129 A C 2.170 179.770 177.584 0.027 0.000 1.186 129 A CA 1.842 53.887 52.037 0.013 0.000 0.624 129 A CB -0.558 18.430 19.000 -0.019 0.000 0.822 129 A HN 0.311 nan 8.150 nan 0.000 0.444 130 E N -0.187 120.014 120.200 0.001 0.000 2.023 130 E HA -0.207 4.143 4.350 0.000 0.000 0.196 130 E C 1.945 178.578 176.600 0.053 0.000 1.003 130 E CA 1.543 57.951 56.400 0.013 0.000 0.809 130 E CB -0.275 29.401 29.700 -0.041 0.000 0.755 130 E HN 0.646 nan 8.360 nan 0.000 0.449 131 I N 0.777 121.366 120.570 0.031 0.000 2.068 131 I HA -0.349 3.821 4.170 0.000 0.000 0.238 131 I C 2.593 178.756 176.117 0.077 0.000 1.046 131 I CA 1.510 62.844 61.300 0.058 0.000 1.306 131 I CB -0.445 37.603 38.000 0.081 0.000 1.023 131 I HN 0.089 nan 8.210 nan 0.000 0.399 132 S N -0.999 114.751 115.700 0.083 0.000 2.420 132 S HA -0.301 4.169 4.470 0.000 0.000 0.237 132 S C 1.857 176.515 174.600 0.098 0.000 1.023 132 S CA 1.862 60.112 58.200 0.084 0.000 0.991 132 S CB -0.491 62.757 63.200 0.081 0.000 0.792 132 S HN 0.534 nan 8.310 nan 0.000 0.488 133 H N 0.681 119.758 119.070 0.011 0.000 2.379 133 H HA 0.064 4.620 4.556 0.000 0.000 0.308 133 H C 2.205 177.537 175.328 0.006 0.000 1.047 133 H CA 1.748 57.799 56.048 0.007 0.000 1.371 133 H CB -0.021 29.742 29.762 0.000 0.000 1.449 133 H HN 0.410 nan 8.280 nan 0.000 0.564 134 T N -1.861 112.743 114.554 0.083 0.000 3.044 134 T HA 0.039 4.389 4.350 0.000 0.000 0.250 134 T C 0.500 175.205 174.700 0.007 0.000 1.081 134 T CA 0.249 62.359 62.100 0.016 0.000 1.040 134 T CB 0.258 69.158 68.868 0.053 0.000 0.962 134 T HN 0.344 nan 8.240 nan 0.000 0.506 135 Q N 0.313 120.129 119.800 0.027 0.000 2.468 135 Q HA -0.160 4.180 4.340 0.000 0.000 0.256 135 Q C -0.433 175.598 176.000 0.051 0.000 0.984 135 Q CA 1.205 57.033 55.803 0.041 0.000 1.110 135 Q CB -2.023 26.732 28.738 0.027 0.000 1.527 135 Q HN 0.675 nan 8.270 nan 0.000 0.535 136 K N -0.622 119.802 120.400 0.041 0.000 2.444 136 K HA 0.856 5.176 4.320 0.000 0.000 0.252 136 K C -0.861 175.738 176.600 -0.003 0.000 0.993 136 K CA -0.283 56.022 56.287 0.030 0.000 0.847 136 K CB 2.309 34.817 32.500 0.013 0.000 1.340 136 K HN 0.069 nan 8.250 nan 0.000 0.446 137 A N 1.255 124.051 122.820 -0.040 0.000 2.547 137 A HA 0.366 4.686 4.320 0.000 0.000 0.279 137 A C -1.042 176.406 177.584 -0.226 0.000 1.088 137 A CA -0.647 51.294 52.037 -0.161 0.000 0.796 137 A CB 0.899 19.780 19.000 -0.198 0.000 1.308 137 A HN 0.491 nan 8.150 nan 0.000 0.415 138 T N 3.418 117.838 114.554 -0.224 0.000 2.743 138 T HA 0.503 4.853 4.350 0.000 0.000 0.293 138 T C 0.083 174.621 174.700 -0.269 0.000 0.945 138 T CA -0.052 61.921 62.100 -0.212 0.000 1.030 138 T CB 0.316 69.105 68.868 -0.132 0.000 0.912 138 T HN 0.405 nan 8.240 nan 0.000 0.483 139 L N 3.576 124.616 121.223 -0.304 0.000 2.371 139 L HA 0.524 4.864 4.340 0.000 0.000 0.272 139 L C 0.041 176.946 176.870 0.058 0.000 1.124 139 L CA -0.322 54.401 54.840 -0.195 0.000 0.816 139 L CB 0.858 42.765 42.059 -0.253 0.000 1.129 139 L HN 0.352 nan 8.230 nan 0.000 0.448 140 V N 1.401 121.454 119.914 0.233 0.000 2.604 140 V HA 0.411 4.531 4.120 0.000 0.000 0.305 140 V C -0.823 175.584 176.094 0.522 0.000 1.043 140 V CA -0.672 61.834 62.300 0.343 0.000 0.888 140 V CB 2.026 33.931 31.823 0.136 0.000 0.995 140 V HN 0.890 nan 8.190 nan 0.000 0.429 141 c N 6.759 125.619 118.600 0.433 0.000 2.345 141 c HA 0.709 5.279 4.570 0.000 0.000 0.323 141 c C -0.587 173.639 174.090 0.226 0.000 1.276 141 c CA -0.557 55.916 56.329 0.239 0.000 1.543 141 c CB -0.292 42.140 42.510 -0.129 0.000 2.211 141 c HN 0.858 nan 8.230 nan 0.000 0.493 142 L N 5.936 127.347 121.223 0.312 0.000 2.305 142 L HA 0.620 4.960 4.340 0.000 0.000 0.284 142 L C 0.364 177.336 176.870 0.169 0.000 1.013 142 L CA -0.207 54.784 54.840 0.251 0.000 0.819 142 L CB 1.470 43.734 42.059 0.341 0.000 1.227 142 L HN 0.839 nan 8.230 nan 0.000 0.417 143 A N 2.637 125.550 122.820 0.155 0.000 2.256 143 A HA 0.702 5.022 4.320 0.000 0.000 0.317 143 A C 0.051 177.862 177.584 0.379 0.000 1.318 143 A CA -0.409 51.718 52.037 0.150 0.000 0.894 143 A CB 0.571 19.552 19.000 -0.031 0.000 1.165 143 A HN 0.669 nan 8.150 nan 0.000 0.525 144 T N -1.034 113.705 114.554 0.308 0.000 2.942 144 T HA 0.653 5.003 4.350 0.000 0.000 0.289 144 T C 0.820 175.677 174.700 0.262 0.000 1.044 144 T CA -0.066 62.189 62.100 0.258 0.000 1.023 144 T CB 1.441 70.391 68.868 0.138 0.000 1.123 144 T HN 2.201 nan 8.240 nan 0.000 0.512 145 G N 1.324 110.180 108.800 0.094 0.000 2.341 145 G HA2 -0.175 3.785 3.960 0.000 0.000 0.292 145 G HA3 -0.175 3.785 3.960 0.000 0.000 0.292 145 G C -0.200 174.773 174.900 0.122 0.000 1.021 145 G CA 0.547 45.652 45.100 0.009 0.000 0.905 145 G HN 1.225 nan 8.290 nan 0.000 0.508 146 F N -1.741 118.296 119.950 0.145 0.000 2.458 146 F HA 0.892 5.419 4.527 0.000 0.000 0.330 146 F C -0.423 175.651 175.800 0.457 0.000 1.082 146 F CA -3.225 54.895 58.000 0.199 0.000 0.995 146 F CB 1.369 40.411 39.000 0.070 0.000 1.170 146 F HN 0.065 nan 8.300 nan 0.000 0.478 147 F N 3.122 123.364 119.950 0.487 0.000 2.613 147 F HA 0.677 5.204 4.527 0.000 0.000 0.310 147 F C -2.579 173.497 175.800 0.460 0.000 1.085 147 F CA -2.382 55.882 58.000 0.440 0.000 0.945 147 F CB 2.126 41.368 39.000 0.403 0.000 1.298 147 F HN 0.475 nan 8.300 nan 0.000 0.455 148 P HA -0.270 nan 4.420 nan 0.000 0.268 148 P C -0.453 176.564 177.300 -0.473 0.000 1.122 148 P CA 0.780 63.292 63.100 -0.980 0.000 0.747 148 P CB 0.453 31.448 31.700 -1.176 0.000 0.711 149 D N 1.788 121.755 120.400 -0.722 0.000 2.789 149 D HA -0.123 4.517 4.640 0.000 0.000 0.249 149 D C 0.007 176.317 176.300 0.015 0.000 1.290 149 D CA 0.614 54.381 54.000 -0.388 0.000 0.989 149 D CB -1.280 39.183 40.800 -0.562 0.000 1.145 149 D HN 0.411 nan 8.370 nan 0.000 0.449 150 H N -0.781 118.226 119.070 -0.104 0.000 2.632 150 H HA 0.415 4.971 4.556 0.000 0.000 0.258 150 H C -0.488 174.594 175.328 -0.410 0.000 1.278 150 H CA -1.133 54.656 56.048 -0.431 0.000 1.352 150 H CB 0.545 29.913 29.762 -0.657 0.000 1.418 150 H HN -0.044 nan 8.280 nan 0.000 0.513 151 V N -0.089 119.715 119.914 -0.183 0.000 2.971 151 V HA 0.485 4.605 4.120 0.000 0.000 0.309 151 V C -0.487 175.543 176.094 -0.107 0.000 1.130 151 V CA -1.072 61.117 62.300 -0.184 0.000 0.964 151 V CB 2.765 34.371 31.823 -0.362 0.000 1.029 151 V HN 0.587 nan 8.190 nan 0.000 0.427 152 E N 3.062 123.225 120.200 -0.062 0.000 2.331 152 E HA 0.475 4.825 4.350 0.000 0.000 0.243 152 E C -1.026 175.561 176.600 -0.022 0.000 0.925 152 E CA -0.451 55.953 56.400 0.006 0.000 0.760 152 E CB 2.341 32.104 29.700 0.105 0.000 1.254 152 E HN 0.792 nan 8.360 nan 0.000 0.419 153 L N 2.955 124.157 121.223 -0.035 0.000 2.349 153 L HA 0.428 4.768 4.340 0.000 0.000 0.275 153 L C -0.460 176.408 176.870 -0.003 0.000 1.115 153 L CA 0.195 54.996 54.840 -0.064 0.000 0.820 153 L CB 0.613 42.616 42.059 -0.093 0.000 1.135 153 L HN 0.552 nan 8.230 nan 0.000 0.445 154 S N 2.235 117.923 115.700 -0.022 0.000 2.556 154 S HA 0.570 5.040 4.470 0.000 0.000 0.271 154 S C -1.598 173.044 174.600 0.070 0.000 1.135 154 S CA -0.897 57.351 58.200 0.080 0.000 0.858 154 S CB 0.823 64.137 63.200 0.191 0.000 1.114 154 S HN 0.607 nan 8.310 nan 0.000 0.468 155 W N 0.548 121.873 121.300 0.041 0.000 2.606 155 W HA 0.727 5.387 4.660 0.000 0.000 0.332 155 W C -1.463 174.985 176.519 -0.118 0.000 1.052 155 W CA -0.165 57.228 57.345 0.079 0.000 1.223 155 W CB 1.496 30.967 29.460 0.019 0.000 1.383 155 W HN 0.686 nan 8.180 nan 0.000 0.524 156 W N 2.674 124.094 121.300 0.201 0.000 2.781 156 W HA 0.604 5.264 4.660 0.000 0.000 0.333 156 W C -1.287 175.201 176.519 -0.051 0.000 1.047 156 W CA -0.961 56.395 57.345 0.017 0.000 1.236 156 W CB 1.233 30.650 29.460 -0.071 0.000 1.394 156 W HN -0.158 nan 8.180 nan 0.000 0.466 157 V N 4.499 124.443 119.914 0.050 0.000 2.384 157 V HA 0.245 4.365 4.120 0.000 0.000 0.287 157 V C -0.044 175.978 176.094 -0.119 0.000 1.020 157 V CA -1.313 60.904 62.300 -0.138 0.000 0.850 157 V CB 1.268 33.057 31.823 -0.057 0.000 0.987 157 V HN 0.664 nan 8.190 nan 0.000 0.436 158 N N 4.075 122.634 118.700 -0.236 0.000 2.689 158 N HA -0.223 4.517 4.740 0.000 0.000 0.263 158 N C 1.215 176.741 175.510 0.025 0.000 0.987 158 N CA 1.299 54.297 53.050 -0.086 0.000 0.782 158 N CB -0.917 37.546 38.487 -0.039 0.000 0.903 158 N HN 1.546 nan 8.380 nan 0.000 0.547 159 G N -1.277 107.561 108.800 0.064 0.000 2.187 159 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 159 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 159 G C -0.083 175.051 174.900 0.389 0.000 1.000 159 G CA 0.818 46.047 45.100 0.216 0.000 0.718 159 G HN 0.492 nan 8.290 nan 0.000 0.519 160 K N 0.266 120.814 120.400 0.247 0.000 2.397 160 K HA 0.367 4.687 4.320 0.000 0.000 0.253 160 K C 0.152 176.526 176.600 -0.376 0.000 0.932 160 K CA -0.758 55.533 56.287 0.007 0.000 0.795 160 K CB 2.017 34.494 32.500 -0.039 0.000 1.159 160 K HN 0.417 nan 8.250 nan 0.000 0.424 161 E N 1.444 121.052 120.200 -0.987 0.000 2.418 161 E HA 0.148 4.498 4.350 0.000 0.000 0.261 161 E C -0.966 175.230 176.600 -0.674 0.000 1.070 161 E CA -0.141 55.515 56.400 -1.241 0.000 0.931 161 E CB 0.920 29.857 29.700 -1.272 0.000 0.954 161 E HN 0.117 nan 8.360 nan 0.000 0.439 162 V N 3.579 123.111 119.914 -0.637 0.000 2.925 162 V HA 0.215 4.335 4.120 0.000 0.000 0.311 162 V C -0.311 175.437 176.094 -0.577 0.000 1.104 162 V CA -0.523 61.513 62.300 -0.440 0.000 0.954 162 V CB 1.959 33.662 31.823 -0.200 0.000 1.022 162 V HN 0.800 nan 8.190 nan 0.000 0.427 163 H N 0.747 119.774 119.070 -0.071 0.000 2.573 163 H HA 0.222 4.778 4.556 0.000 0.000 0.236 163 H C 1.271 176.570 175.328 -0.048 0.000 0.907 163 H CA 0.722 56.745 56.048 -0.043 0.000 1.058 163 H CB 0.528 30.266 29.762 -0.040 0.000 1.417 163 H HN 0.561 nan 8.280 nan 0.000 0.425 164 S N 0.274 116.007 115.700 0.055 0.000 2.546 164 S HA 0.270 4.740 4.470 0.000 0.000 0.290 164 S C 1.473 176.043 174.600 -0.049 0.000 1.290 164 S CA 1.187 59.385 58.200 -0.005 0.000 1.069 164 S CB 0.095 63.275 63.200 -0.033 0.000 0.846 164 S HN 0.813 nan 8.310 nan 0.000 0.495 165 G N 3.283 112.052 108.800 -0.052 0.000 2.308 165 G HA2 -0.239 3.721 3.960 0.000 0.000 0.221 165 G HA3 -0.239 3.721 3.960 0.000 0.000 0.221 165 G C 0.140 174.968 174.900 -0.119 0.000 1.032 165 G CA -0.086 44.957 45.100 -0.094 0.000 0.623 165 G HN 1.114 nan 8.290 nan 0.000 0.506 166 V N 1.114 120.970 119.914 -0.097 0.000 2.715 166 V HA 0.486 4.606 4.120 0.000 0.000 0.299 166 V C 0.742 176.859 176.094 0.037 0.000 1.054 166 V CA 0.339 62.608 62.300 -0.050 0.000 1.077 166 V CB 1.286 33.154 31.823 0.074 0.000 0.972 166 V HN 0.905 nan 8.190 nan 0.000 0.484 167 C N 4.125 123.471 119.300 0.078 0.000 2.701 167 C HA 0.669 5.129 4.460 0.000 0.000 0.336 167 C C -0.110 174.974 174.990 0.156 0.000 1.123 167 C CA -0.182 58.898 59.018 0.103 0.000 1.326 167 C CB 1.187 28.964 27.740 0.062 0.000 1.833 167 C HN 0.985 nan 8.230 nan 0.000 0.473 168 T N 4.466 119.111 114.554 0.152 0.000 2.824 168 T HA 0.370 4.720 4.350 0.000 0.000 0.282 168 T C -1.022 173.750 174.700 0.121 0.000 0.993 168 T CA -0.315 61.880 62.100 0.159 0.000 0.967 168 T CB 1.166 70.135 68.868 0.167 0.000 0.960 168 T HN 0.687 nan 8.240 nan 0.000 0.441 169 D N 4.787 125.258 120.400 0.119 0.000 2.487 169 D HA 0.077 4.717 4.640 0.000 0.000 0.243 169 D C -1.199 175.165 176.300 0.108 0.000 1.154 169 D CA -1.372 52.692 54.000 0.107 0.000 0.876 169 D CB 1.096 41.964 40.800 0.114 0.000 1.161 169 D HN 0.254 nan 8.370 nan 0.000 0.478 170 P HA -0.092 nan 4.420 nan 0.000 0.222 170 P C 0.251 177.618 177.300 0.112 0.000 1.153 170 P CA 0.713 63.872 63.100 0.099 0.000 0.798 170 P CB 0.754 32.507 31.700 0.088 0.000 0.796 171 Q N 1.060 120.928 119.800 0.113 0.000 2.325 171 Q HA 0.330 4.670 4.340 0.000 0.000 0.262 171 Q C -2.327 173.760 176.000 0.145 0.000 0.968 171 Q CA -2.227 53.653 55.803 0.128 0.000 0.877 171 Q CB 1.793 30.602 28.738 0.119 0.000 1.253 171 Q HN 0.118 nan 8.270 nan 0.000 0.448 172 P HA 0.143 nan 4.420 nan 0.000 0.277 172 P C -1.004 176.440 177.300 0.241 0.000 1.240 172 P CA -0.486 62.743 63.100 0.216 0.000 0.798 172 P CB 0.671 32.506 31.700 0.225 0.000 0.979 173 L N -0.366 120.980 121.223 0.204 0.000 2.358 173 L HA 0.642 4.982 4.340 0.000 0.000 0.268 173 L C 0.097 177.013 176.870 0.077 0.000 1.032 173 L CA -0.688 54.237 54.840 0.143 0.000 0.805 173 L CB 0.269 42.373 42.059 0.076 0.000 1.253 173 L HN 0.151 nan 8.230 nan 0.000 0.452 174 K N 0.656 121.023 120.400 -0.055 0.000 2.227 174 K HA 0.229 4.549 4.320 0.000 0.000 0.280 174 K C 0.453 176.945 176.600 -0.181 0.000 1.041 174 K CA -0.200 55.927 56.287 -0.268 0.000 0.905 174 K CB 1.281 33.610 32.500 -0.284 0.000 1.068 174 K HN 0.682 nan 8.250 nan 0.000 0.470 175 E N 1.887 121.962 120.200 -0.207 0.000 2.267 175 E HA -0.206 4.144 4.350 0.000 0.000 0.197 175 E C -0.156 176.370 176.600 -0.123 0.000 0.998 175 E CA 1.067 57.386 56.400 -0.136 0.000 0.830 175 E CB 0.169 29.788 29.700 -0.135 0.000 0.751 175 E HN 0.456 nan 8.360 nan 0.000 0.491 176 Q N -0.627 119.082 119.800 -0.151 0.000 3.484 176 Q HA 0.140 4.480 4.340 0.000 0.000 0.255 176 Q C -2.303 173.633 176.000 -0.106 0.000 0.909 176 Q CA -1.357 54.376 55.803 -0.116 0.000 0.774 176 Q CB 1.480 30.147 28.738 -0.119 0.000 1.431 176 Q HN 0.012 nan 8.270 nan 0.000 0.423 177 P HA -0.254 nan 4.420 nan 0.000 0.219 177 P C 1.038 178.314 177.300 -0.041 0.000 1.144 177 P CA 1.601 64.667 63.100 -0.058 0.000 0.806 177 P CB 0.361 32.041 31.700 -0.033 0.000 0.771 178 A N -0.505 122.290 122.820 -0.042 0.000 1.823 178 A HA -0.078 4.242 4.320 0.000 0.000 0.214 178 A C 0.990 178.552 177.584 -0.037 0.000 1.225 178 A CA 0.328 52.346 52.037 -0.031 0.000 0.604 178 A CB -1.513 17.470 19.000 -0.029 0.000 0.878 178 A HN 0.159 nan 8.150 nan 0.000 0.450 179 L N 0.947 122.137 121.223 -0.054 0.000 2.742 179 L HA -0.171 4.169 4.340 0.000 0.000 0.297 179 L C 1.378 178.214 176.870 -0.057 0.000 1.238 179 L CA 0.962 55.764 54.840 -0.064 0.000 0.895 179 L CB -0.081 41.921 42.059 -0.094 0.000 1.166 179 L HN 0.647 nan 8.230 nan 0.000 0.494 180 N N 1.938 120.616 118.700 -0.037 0.000 2.062 180 N HA -0.149 4.591 4.740 0.000 0.000 0.191 180 N C 0.152 175.672 175.510 0.017 0.000 1.042 180 N CA 1.645 54.696 53.050 0.002 0.000 0.845 180 N CB -0.007 38.489 38.487 0.016 0.000 1.024 180 N HN 0.789 nan 8.380 nan 0.000 0.424 181 D N -0.034 120.327 120.400 -0.066 0.000 3.057 181 D HA 0.128 4.768 4.640 0.000 0.000 0.246 181 D C -0.490 175.634 176.300 -0.293 0.000 1.238 181 D CA -0.257 53.623 54.000 -0.202 0.000 0.949 181 D CB 0.092 40.533 40.800 -0.598 0.000 1.086 181 D HN 0.182 nan 8.370 nan 0.000 0.487 182 S N 0.938 116.535 115.700 -0.173 0.000 2.552 182 S HA 0.008 4.478 4.470 0.000 0.000 0.289 182 S C 0.626 175.055 174.600 -0.285 0.000 1.304 182 S CA -0.655 57.388 58.200 -0.261 0.000 1.063 182 S CB 0.409 63.423 63.200 -0.311 0.000 0.848 182 S HN 0.251 nan 8.310 nan 0.000 0.499 183 R N 2.580 122.952 120.500 -0.213 0.000 2.643 183 R HA 0.210 4.550 4.340 0.000 0.000 0.270 183 R C -0.642 175.479 176.300 -0.299 0.000 1.061 183 R CA 0.257 56.306 56.100 -0.086 0.000 1.107 183 R CB 0.292 30.500 30.300 -0.154 0.000 0.999 183 R HN 0.648 nan 8.270 nan 0.000 0.460 184 Y N -0.697 119.394 120.300 -0.348 0.000 2.631 184 Y HA 0.656 5.206 4.550 0.000 0.000 0.328 184 Y C 0.277 175.719 175.900 -0.764 0.000 1.118 184 Y CA -0.781 56.972 58.100 -0.578 0.000 1.206 184 Y CB 1.904 39.884 38.460 -0.800 0.000 1.337 184 Y HN 0.652 nan 8.280 nan 0.000 0.515 185 A N 0.939 123.638 122.820 -0.202 0.000 2.606 185 A HA 0.795 5.115 4.320 0.000 0.000 0.293 185 A C -2.406 175.353 177.584 0.292 0.000 1.082 185 A CA -0.559 51.560 52.037 0.136 0.000 0.685 185 A CB 1.869 20.926 19.000 0.094 0.000 1.284 185 A HN 0.658 nan 8.150 nan 0.000 0.408 186 L N 0.701 122.145 121.223 0.368 0.000 2.556 186 L HA 0.798 5.138 4.340 0.000 0.000 0.257 186 L C -0.486 176.502 176.870 0.196 0.000 0.955 186 L CA 0.374 55.388 54.840 0.290 0.000 0.850 186 L CB 2.271 44.552 42.059 0.370 0.000 1.398 186 L HN 1.402 nan 8.230 nan 0.000 0.412 187 S N 1.866 117.657 115.700 0.152 0.000 2.568 187 S HA 0.943 5.413 4.470 0.000 0.000 0.293 187 S C -0.847 173.848 174.600 0.158 0.000 1.089 187 S CA -0.533 57.749 58.200 0.137 0.000 0.945 187 S CB 1.853 65.115 63.200 0.103 0.000 1.077 187 S HN 0.870 nan 8.310 nan 0.000 0.485 188 S N 0.142 115.970 115.700 0.213 0.000 2.569 188 S HA 0.772 5.242 4.470 0.000 0.000 0.280 188 S C -1.456 173.404 174.600 0.433 0.000 1.111 188 S CA -0.882 57.517 58.200 0.331 0.000 0.887 188 S CB 1.213 64.657 63.200 0.406 0.000 1.095 188 S HN 0.816 nan 8.310 nan 0.000 0.476 189 R N 1.196 121.902 120.500 0.344 0.000 2.686 189 R HA 0.731 5.071 4.340 0.000 0.000 0.283 189 R C -1.665 174.540 176.300 -0.159 0.000 0.978 189 R CA -0.775 55.404 56.100 0.132 0.000 0.897 189 R CB 1.739 32.065 30.300 0.044 0.000 1.192 189 R HN 0.396 nan 8.270 nan 0.000 0.457 190 L N 1.473 122.401 121.223 -0.492 0.000 2.446 190 L HA 0.489 4.829 4.340 0.000 0.000 0.268 190 L C -1.106 175.519 176.870 -0.409 0.000 0.975 190 L CA -0.296 54.098 54.840 -0.743 0.000 0.848 190 L CB 1.452 42.561 42.059 -1.584 0.000 1.225 190 L HN 0.559 nan 8.230 nan 0.000 0.410 191 R N 4.048 124.407 120.500 -0.237 0.000 2.338 191 R HA 0.814 5.154 4.340 0.000 0.000 0.317 191 R C -0.787 175.471 176.300 -0.069 0.000 0.968 191 R CA -0.472 55.543 56.100 -0.142 0.000 0.849 191 R CB 1.435 31.679 30.300 -0.094 0.000 1.128 191 R HN 0.626 nan 8.270 nan 0.000 0.448 192 V N 0.261 120.174 119.914 -0.002 0.000 3.182 192 V HA 0.627 4.747 4.120 0.000 0.000 0.311 192 V C -0.043 176.128 176.094 0.128 0.000 1.221 192 V CA -0.974 61.398 62.300 0.119 0.000 1.060 192 V CB 1.559 33.611 31.823 0.382 0.000 1.164 192 V HN 0.844 nan 8.190 nan 0.000 0.466 193 S N 0.386 116.192 115.700 0.176 0.000 2.576 193 S HA 0.543 5.013 4.470 0.000 0.000 0.276 193 S C 1.314 176.053 174.600 0.232 0.000 1.339 193 S CA 0.102 58.398 58.200 0.159 0.000 1.039 193 S CB 1.030 64.314 63.200 0.139 0.000 0.902 193 S HN 1.922 nan 8.310 nan 0.000 0.516 194 A N 3.043 125.969 122.820 0.176 0.000 1.917 194 A HA -0.072 4.248 4.320 0.000 0.000 0.219 194 A C 2.266 180.001 177.584 0.253 0.000 1.182 194 A CA 2.288 54.453 52.037 0.212 0.000 0.633 194 A CB -1.956 17.133 19.000 0.148 0.000 0.819 194 A HN 0.934 nan 8.150 nan 0.000 0.448 195 T N -1.159 113.519 114.554 0.207 0.000 2.746 195 T HA -0.135 4.215 4.350 0.000 0.000 0.267 195 T C 1.622 176.478 174.700 0.259 0.000 1.039 195 T CA 1.392 63.606 62.100 0.190 0.000 1.142 195 T CB -0.430 68.532 68.868 0.158 0.000 0.866 195 T HN 0.487 nan 8.240 nan 0.000 0.444 196 F N 0.479 120.521 119.950 0.155 0.000 2.126 196 F HA -0.110 4.417 4.527 0.000 0.000 0.299 196 F C 2.327 178.307 175.800 0.300 0.000 1.096 196 F CA 1.131 59.246 58.000 0.192 0.000 1.255 196 F CB -0.038 39.077 39.000 0.192 0.000 0.997 196 F HN 0.301 nan 8.300 nan 0.000 0.479 197 W N 1.267 122.643 121.300 0.128 0.000 2.418 197 W HA -0.165 4.495 4.660 0.000 0.000 0.292 197 W C 1.694 178.233 176.519 0.033 0.000 1.213 197 W CA 1.168 58.533 57.345 0.033 0.000 1.283 197 W CB -0.539 28.906 29.460 -0.025 0.000 1.119 197 W HN 0.107 nan 8.180 nan 0.000 0.542 198 Q N 0.515 120.249 119.800 -0.110 0.000 2.500 198 Q HA -0.158 4.182 4.340 0.000 0.000 0.213 198 Q C 0.401 176.283 176.000 -0.198 0.000 0.974 198 Q CA 0.592 56.276 55.803 -0.198 0.000 0.918 198 Q CB -0.386 28.363 28.738 0.017 0.000 0.980 198 Q HN 0.016 nan 8.270 nan 0.000 0.505 199 N N 0.852 119.447 118.700 -0.176 0.000 2.469 199 N HA 0.080 4.820 4.740 0.000 0.000 0.239 199 N C -2.247 173.176 175.510 -0.145 0.000 1.053 199 N CA -2.150 50.825 53.050 -0.126 0.000 0.937 199 N CB 1.169 39.610 38.487 -0.077 0.000 1.163 199 N HN -0.180 nan 8.380 nan 0.000 0.509 200 P HA -0.034 nan 4.420 nan 0.000 0.228 200 P C 0.842 178.198 177.300 0.093 0.000 1.151 200 P CA 0.716 63.794 63.100 -0.037 0.000 0.770 200 P CB 0.301 31.965 31.700 -0.060 0.000 0.786 201 R N -1.165 119.364 120.500 0.048 0.000 2.280 201 R HA 0.083 4.423 4.340 0.000 0.000 0.207 201 R C 0.303 176.664 176.300 0.101 0.000 1.043 201 R CA 0.555 56.718 56.100 0.105 0.000 1.006 201 R CB -0.636 29.694 30.300 0.050 0.000 0.885 201 R HN 0.340 nan 8.270 nan 0.000 0.467 202 N N 1.012 119.685 118.700 -0.045 0.000 2.498 202 N HA 0.079 4.819 4.740 0.000 0.000 0.287 202 N C -0.766 174.509 175.510 -0.391 0.000 1.097 202 N CA -0.016 52.839 53.050 -0.325 0.000 0.973 202 N CB 1.449 39.505 38.487 -0.718 0.000 1.153 202 N HN 0.199 nan 8.380 nan 0.000 0.472 203 H N 1.608 120.107 119.070 -0.952 0.000 2.877 203 H HA 0.352 4.908 4.556 0.000 0.000 0.347 203 H C -1.431 173.387 175.328 -0.850 0.000 1.042 203 H CA -0.583 54.817 56.048 -1.081 0.000 1.276 203 H CB 0.742 29.592 29.762 -1.519 0.000 1.681 203 H HN 0.286 nan 8.280 nan 0.000 0.521 204 F N 3.363 123.045 119.950 -0.447 0.000 2.507 204 F HA 0.485 5.012 4.527 0.000 0.000 0.325 204 F C 0.097 175.796 175.800 -0.167 0.000 1.116 204 F CA -0.887 57.024 58.000 -0.149 0.000 0.930 204 F CB 1.818 40.918 39.000 0.166 0.000 1.146 204 F HN 0.368 nan 8.300 nan 0.000 0.447 205 R N 1.654 122.224 120.500 0.116 0.000 2.532 205 R HA 0.619 4.960 4.340 0.000 0.000 0.297 205 R C -1.684 174.633 176.300 0.028 0.000 0.984 205 R CA -0.416 55.697 56.100 0.021 0.000 0.884 205 R CB 1.489 31.705 30.300 -0.139 0.000 1.182 205 R HN 0.924 nan 8.270 nan 0.000 0.442 206 c N 4.566 123.023 118.600 -0.238 0.000 2.303 206 c HA 0.360 4.930 4.570 0.000 0.000 0.341 206 c C -0.383 173.525 174.090 -0.303 0.000 1.244 206 c CA -0.131 55.860 56.329 -0.563 0.000 1.765 206 c CB 0.282 42.331 42.510 -0.768 0.000 2.379 206 c HN 0.851 nan 8.230 nan 0.000 0.530 207 Q N 5.264 124.929 119.800 -0.226 0.000 2.339 207 Q HA 0.606 4.946 4.340 0.000 0.000 0.268 207 Q C -1.566 174.344 176.000 -0.149 0.000 1.027 207 Q CA -0.417 55.282 55.803 -0.173 0.000 0.759 207 Q CB 1.465 30.093 28.738 -0.184 0.000 1.244 207 Q HN 0.681 nan 8.270 nan 0.000 0.464 208 V N 3.649 123.457 119.914 -0.176 0.000 2.398 208 V HA 0.254 4.374 4.120 0.000 0.000 0.286 208 V C -0.278 175.714 176.094 -0.171 0.000 1.026 208 V CA -0.787 61.406 62.300 -0.179 0.000 0.868 208 V CB 1.393 33.076 31.823 -0.233 0.000 0.982 208 V HN 0.766 nan 8.190 nan 0.000 0.443 209 Q N 3.846 123.545 119.800 -0.169 0.000 2.294 209 Q HA 0.436 4.776 4.340 0.000 0.000 0.257 209 Q C -1.171 174.636 176.000 -0.321 0.000 0.955 209 Q CA -0.047 55.600 55.803 -0.260 0.000 0.936 209 Q CB 0.971 29.540 28.738 -0.282 0.000 1.188 209 Q HN 0.645 nan 8.270 nan 0.000 0.420 210 F N 4.288 123.940 119.950 -0.497 0.000 2.450 210 F HA 0.502 5.029 4.527 0.000 0.000 0.332 210 F C -1.590 173.869 175.800 -0.568 0.000 1.093 210 F CA -0.889 56.849 58.000 -0.438 0.000 1.003 210 F CB 0.953 39.782 39.000 -0.285 0.000 1.151 210 F HN 0.532 nan 8.300 nan 0.000 0.474 211 Y N 5.095 124.794 120.300 -1.003 0.000 2.417 211 Y HA 0.546 5.096 4.550 0.000 0.000 0.336 211 Y C 0.609 175.845 175.900 -1.107 0.000 0.961 211 Y CA -0.118 57.487 58.100 -0.824 0.000 1.215 211 Y CB 1.185 39.224 38.460 -0.702 0.000 1.120 211 Y HN 0.801 nan 8.280 nan 0.000 0.499 212 G N 2.473 110.873 108.800 -0.667 0.000 3.407 212 G HA2 0.536 4.496 3.960 0.000 0.000 0.187 212 G HA3 0.536 4.496 3.960 0.000 0.000 0.187 212 G C -0.589 174.268 174.900 -0.071 0.000 1.262 212 G CA -0.867 44.020 45.100 -0.355 0.000 0.808 212 G HN 0.391 nan 8.290 nan 0.000 0.687 213 L N 0.981 122.198 121.223 -0.009 0.000 2.416 213 L HA 0.575 4.915 4.340 0.000 0.000 0.262 213 L C 0.879 177.746 176.870 -0.005 0.000 1.093 213 L CA -0.716 54.125 54.840 0.002 0.000 0.801 213 L CB 1.568 43.626 42.059 -0.002 0.000 1.191 213 L HN 0.591 nan 8.230 nan 0.000 0.459 214 S N -0.936 114.773 115.700 0.016 0.000 2.748 214 S HA 0.240 4.710 4.470 0.000 0.000 0.299 214 S C 0.719 175.328 174.600 0.015 0.000 1.119 214 S CA -0.514 57.696 58.200 0.017 0.000 0.997 214 S CB 1.352 64.571 63.200 0.031 0.000 1.223 214 S HN 0.699 nan 8.310 nan 0.000 0.541 215 E N 0.352 120.562 120.200 0.017 0.000 2.204 215 E HA -0.145 4.205 4.350 0.000 0.000 0.195 215 E C 1.356 177.975 176.600 0.031 0.000 0.990 215 E CA 1.293 57.704 56.400 0.018 0.000 0.821 215 E CB -0.154 29.556 29.700 0.016 0.000 0.750 215 E HN 0.581 nan 8.360 nan 0.000 0.477 216 N N 0.940 119.660 118.700 0.034 0.000 2.207 216 N HA -0.071 4.669 4.740 0.000 0.000 0.182 216 N C -0.260 175.283 175.510 0.056 0.000 1.020 216 N CA 0.631 53.705 53.050 0.040 0.000 0.858 216 N CB -0.165 38.342 38.487 0.033 0.000 0.991 216 N HN 0.112 nan 8.380 nan 0.000 0.427 217 D N 2.028 122.467 120.400 0.065 0.000 2.531 217 D HA -0.078 4.562 4.640 0.000 0.000 0.239 217 D C 0.537 176.915 176.300 0.130 0.000 1.144 217 D CA 0.328 54.384 54.000 0.092 0.000 0.869 217 D CB 0.495 41.357 40.800 0.103 0.000 1.160 217 D HN 0.292 nan 8.370 nan 0.000 0.484 218 E N 2.673 122.949 120.200 0.126 0.000 2.442 218 E HA -0.002 4.348 4.350 0.000 0.000 0.262 218 E C -0.905 175.854 176.600 0.266 0.000 1.004 218 E CA -0.176 56.310 56.400 0.143 0.000 0.928 218 E CB 0.765 30.511 29.700 0.076 0.000 0.937 218 E HN 0.477 nan 8.360 nan 0.000 0.446 219 W N 4.593 125.895 121.300 0.002 0.000 2.900 219 W HA 0.272 4.932 4.660 0.000 0.000 0.336 219 W C -1.113 175.403 176.519 -0.005 0.000 1.064 219 W CA -0.598 56.746 57.345 -0.003 0.000 1.237 219 W CB 2.136 31.595 29.460 -0.002 0.000 1.391 219 W HN 0.573 nan 8.180 nan 0.000 0.468 220 T N 3.274 117.295 114.554 -0.889 0.000 3.087 220 T HA 0.055 4.405 4.350 0.000 0.000 0.283 220 T C 0.116 174.438 174.700 -0.629 0.000 0.956 220 T CA 0.092 61.867 62.100 -0.541 0.000 0.894 220 T CB 0.374 69.039 68.868 -0.338 0.000 1.160 220 T HN 0.261 nan 8.240 nan 0.000 0.532 221 Q N 1.199 120.357 119.800 -1.070 0.000 2.180 221 Q HA 0.379 4.719 4.340 0.000 0.000 0.241 221 Q C 0.617 176.503 176.000 -0.191 0.000 0.970 221 Q CA -0.556 54.911 55.803 -0.560 0.000 0.919 221 Q CB 0.745 29.177 28.738 -0.510 0.000 1.222 221 Q HN 0.003 nan 8.270 nan 0.000 0.482 222 D N 0.798 121.166 120.400 -0.053 0.000 2.087 222 D HA -0.138 4.502 4.640 0.000 0.000 0.192 222 D C 0.515 176.910 176.300 0.159 0.000 0.993 222 D CA 1.234 55.265 54.000 0.051 0.000 0.828 222 D CB -0.018 40.802 40.800 0.034 0.000 0.968 222 D HN 0.494 nan 8.370 nan 0.000 0.448 223 R N 0.832 121.459 120.500 0.211 0.000 2.861 223 R HA 0.366 4.706 4.340 0.000 0.000 0.268 223 R C 0.114 176.635 176.300 0.368 0.000 1.027 223 R CA -0.297 55.955 56.100 0.253 0.000 1.163 223 R CB 0.243 30.698 30.300 0.257 0.000 1.060 223 R HN -0.053 nan 8.270 nan 0.000 0.483 224 A N 1.560 124.481 122.820 0.170 0.000 2.462 224 A HA 0.083 4.403 4.320 0.000 0.000 0.243 224 A C 0.084 177.507 177.584 -0.269 0.000 1.076 224 A CA -0.382 51.676 52.037 0.035 0.000 0.773 224 A CB 0.191 19.174 19.000 -0.028 0.000 1.010 224 A HN 0.757 nan 8.150 nan 0.000 0.493 225 K N 2.867 122.885 120.400 -0.638 0.000 2.491 225 K HA 0.045 4.365 4.320 0.000 0.000 0.279 225 K C -2.162 173.977 176.600 -0.768 0.000 1.026 225 K CA -0.843 54.606 56.287 -1.397 0.000 1.070 225 K CB 0.298 32.281 32.500 -0.862 0.000 0.887 225 K HN 0.381 nan 8.250 nan 0.000 0.481 226 P HA 0.027 nan 4.420 nan 0.000 0.247 226 P C -0.333 176.922 177.300 -0.075 0.000 1.756 226 P CA -0.371 62.554 63.100 -0.293 0.000 1.117 226 P CB 0.028 31.611 31.700 -0.194 0.000 1.869 227 V N 0.344 120.199 119.914 -0.098 0.000 3.214 227 V HA 0.390 4.510 4.120 0.000 0.000 0.306 227 V C 0.676 176.809 176.094 0.064 0.000 1.078 227 V CA -0.467 61.810 62.300 -0.038 0.000 1.077 227 V CB -0.324 31.454 31.823 -0.076 0.000 1.121 227 V HN 0.211 nan 8.190 nan 0.000 0.468 228 T N 3.882 118.422 114.554 -0.024 0.000 2.908 228 T HA 0.366 4.716 4.350 0.000 0.000 0.301 228 T C -0.035 174.619 174.700 -0.077 0.000 1.019 228 T CA 0.524 62.557 62.100 -0.111 0.000 1.152 228 T CB -0.397 68.394 68.868 -0.129 0.000 0.966 228 T HN 1.079 nan 8.240 nan 0.000 0.540 229 Q N 2.107 121.857 119.800 -0.083 0.000 2.776 229 Q HA 0.467 4.807 4.340 0.000 0.000 0.289 229 Q C -1.911 174.018 176.000 -0.118 0.000 0.912 229 Q CA -0.953 54.801 55.803 -0.083 0.000 0.789 229 Q CB 0.873 29.585 28.738 -0.043 0.000 1.498 229 Q HN 0.523 nan 8.270 nan 0.000 0.408 230 I N 1.599 122.092 120.570 -0.129 0.000 2.392 230 I HA 0.526 4.696 4.170 0.000 0.000 0.295 230 I C -0.626 175.411 176.117 -0.134 0.000 0.985 230 I CA -1.025 60.189 61.300 -0.144 0.000 1.221 230 I CB 1.875 39.782 38.000 -0.155 0.000 1.366 230 I HN 0.416 nan 8.210 nan 0.000 0.467 231 V N 4.671 124.497 119.914 -0.146 0.000 2.680 231 V HA 0.588 4.708 4.120 0.000 0.000 0.309 231 V C -0.238 175.768 176.094 -0.146 0.000 1.052 231 V CA -0.410 61.807 62.300 -0.138 0.000 0.908 231 V CB 1.919 33.655 31.823 -0.145 0.000 1.001 231 V HN 0.788 nan 8.190 nan 0.000 0.431 232 S N 1.139 116.763 115.700 -0.127 0.000 2.661 232 S HA 0.979 5.449 4.470 0.000 0.000 0.285 232 S C -0.616 173.925 174.600 -0.099 0.000 1.138 232 S CA -0.214 57.908 58.200 -0.130 0.000 0.855 232 S CB 2.166 65.287 63.200 -0.132 0.000 1.136 232 S HN 1.297 nan 8.310 nan 0.000 0.484 233 A N 1.089 123.850 122.820 -0.098 0.000 2.606 233 A HA 0.853 5.173 4.320 0.000 0.000 0.293 233 A C -1.488 176.082 177.584 -0.023 0.000 1.082 233 A CA -0.807 51.195 52.037 -0.058 0.000 0.685 233 A CB 1.493 20.438 19.000 -0.091 0.000 1.284 233 A HN 0.857 nan 8.150 nan 0.000 0.408 234 E N -0.317 119.919 120.200 0.059 0.000 2.445 234 E HA 0.836 5.186 4.350 0.000 0.000 0.279 234 E C -0.633 176.102 176.600 0.226 0.000 1.018 234 E CA -0.735 55.747 56.400 0.136 0.000 0.816 234 E CB 1.859 31.671 29.700 0.186 0.000 1.356 234 E HN 1.837 nan 8.360 nan 0.000 0.462 235 A N -0.056 122.938 122.820 0.289 0.000 2.581 235 A HA 0.733 5.053 4.320 0.000 0.000 0.290 235 A C -2.215 175.580 177.584 0.351 0.000 1.119 235 A CA -0.919 51.356 52.037 0.396 0.000 0.670 235 A CB 0.881 20.112 19.000 0.385 0.000 1.280 235 A HN 0.546 nan 8.150 nan 0.000 0.425 236 W N -0.693 120.806 121.300 0.332 0.000 3.031 236 W HA 0.590 5.250 4.660 0.000 0.000 0.337 236 W C 0.640 177.025 176.519 -0.223 0.000 1.187 236 W CA -0.046 57.413 57.345 0.191 0.000 1.166 236 W CB 1.423 30.906 29.460 0.039 0.000 1.437 236 W HN 1.168 nan 8.180 nan 0.000 0.551 237 G N 1.426 110.135 108.800 -0.151 0.000 2.353 237 G HA2 0.365 4.325 3.960 0.000 0.000 0.239 237 G HA3 0.365 4.325 3.960 0.000 0.000 0.239 237 G C -0.431 174.086 174.900 -0.638 0.000 1.295 237 G CA -0.603 43.976 45.100 -0.868 0.000 0.884 237 G HN 0.433 nan 8.290 nan 0.000 0.537 238 R N 2.366 122.345 120.500 -0.868 0.000 2.272 238 R HA 0.399 4.739 4.340 0.000 0.000 0.323 238 R C 0.815 176.984 176.300 -0.219 0.000 1.002 238 R CA -0.452 55.470 56.100 -0.297 0.000 0.900 238 R CB 1.545 31.847 30.300 0.002 0.000 1.151 238 R HN 0.508 nan 8.270 nan 0.000 0.507 239 A N 2.360 125.091 122.820 -0.149 0.000 2.276 239 A HA -0.100 4.220 4.320 0.000 0.000 0.205 239 A C 0.275 177.851 177.584 -0.012 0.000 1.234 239 A CA 0.721 52.712 52.037 -0.077 0.000 0.797 239 A CB -0.682 18.282 19.000 -0.061 0.000 0.769 239 A HN 0.764 nan 8.150 nan 0.000 0.491 240 D N 0.000 120.409 120.400 0.015 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 54.029 54.000 0.048 0.000 0.868 240 D CB 0.000 40.823 40.800 0.038 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683