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 2dy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLLTTKIDL DAIAHNTRVL KQMAGPAKLM AVVKANAYNH GVEKVAPVIA DATA SEQUENCE AHGADAFGVA TLAEAMQLRD IGISQEVLCW IWTPEQDFRA AIDRNIDLAV DATA SEQUENCE ISPAHAKALI ETDAEHIRVS IKIDSGLHRS GVDEQEWEGV FSALAAAPHI DATA SEQUENCE EVTGMFTHLA XXXXXXXXET DRQIIAFRRA LALARKHGLE CPVNHVCNSP DATA SEQUENCE AFLTRSDLHM EMVRPGLAFY GLEPVAGLEH GLKPAMTWEA KVSVVKQIEX DATA SEQUENCE XXXXXXXXXX XXXXRGFVAV VPAGYADGMP RHAQGKFSVT IDGLDYPQVG DATA SEQUENCE RVCMDQFVIS LGDNPHGVEA GAKAVIFGEN GHDATDFAER LDTINYEVVC DATA SEQUENCE RPTGRTVRAY V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 N N 4.567 123.254 118.700 -0.022 0.000 2.399 2 N HA 0.465 5.205 4.740 -0.000 0.000 0.295 2 N C 0.511 176.001 175.510 -0.034 0.000 1.048 2 N CA -0.448 52.588 53.050 -0.023 0.000 0.886 2 N CB 2.059 40.536 38.487 -0.016 0.000 1.185 2 N HN 0.701 nan 8.380 nan 0.000 0.487 3 L N 0.514 121.714 121.223 -0.038 0.000 2.395 3 L HA 0.124 4.464 4.340 -0.000 0.000 0.218 3 L C 0.209 177.038 176.870 -0.069 0.000 1.130 3 L CA 0.734 55.539 54.840 -0.058 0.000 0.826 3 L CB 0.004 42.025 42.059 -0.062 0.000 0.941 3 L HN 0.309 nan 8.230 nan 0.000 0.451 4 L N 0.199 121.399 121.223 -0.039 0.000 2.482 4 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 4 L C -0.400 176.492 176.870 0.037 0.000 0.967 4 L CA 0.045 54.872 54.840 -0.021 0.000 0.851 4 L CB 1.867 43.936 42.059 0.017 0.000 1.242 4 L HN 0.046 nan 8.230 nan 0.000 0.404 5 T N -0.237 114.345 114.554 0.046 0.000 2.816 5 T HA 0.819 5.169 4.350 -0.000 0.000 0.299 5 T C -0.563 174.202 174.700 0.108 0.000 1.230 5 T CA -0.216 61.917 62.100 0.055 0.000 1.007 5 T CB 1.801 70.660 68.868 -0.015 0.000 1.289 5 T HN 0.647 nan 8.240 nan 0.000 0.508 6 T N -0.230 114.326 114.554 0.004 0.000 2.807 6 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 6 T C -0.772 173.854 174.700 -0.124 0.000 0.993 6 T CA -0.991 61.069 62.100 -0.067 0.000 0.970 6 T CB 1.150 69.911 68.868 -0.179 0.000 0.950 6 T HN 0.729 nan 8.240 nan 0.000 0.441 7 K N 2.939 123.277 120.400 -0.102 0.000 2.240 7 K HA 0.477 4.797 4.320 -0.000 0.000 0.271 7 K C -0.529 176.037 176.600 -0.056 0.000 1.018 7 K CA -0.858 55.378 56.287 -0.085 0.000 0.874 7 K CB 1.005 33.478 32.500 -0.045 0.000 1.098 7 K HN 0.528 nan 8.250 nan 0.000 0.458 8 I N 2.765 123.297 120.570 -0.063 0.000 2.328 8 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 8 I C -0.068 176.150 176.117 0.168 0.000 1.012 8 I CA -0.574 60.770 61.300 0.074 0.000 1.195 8 I CB 1.068 39.122 38.000 0.089 0.000 1.350 8 I HN 0.593 nan 8.210 nan 0.000 0.464 9 D N 7.167 127.668 120.400 0.169 0.000 2.402 9 D HA 0.153 4.793 4.640 -0.000 0.000 0.235 9 D C 1.175 177.576 176.300 0.168 0.000 1.226 9 D CA -0.115 53.973 54.000 0.148 0.000 0.918 9 D CB 0.929 41.796 40.800 0.111 0.000 1.043 9 D HN 0.443 nan 8.370 nan 0.000 0.506 10 L N 2.532 123.859 121.223 0.174 0.000 2.141 10 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 10 L C 1.693 178.615 176.870 0.088 0.000 1.094 10 L CA 0.679 55.606 54.840 0.146 0.000 0.763 10 L CB -0.068 42.069 42.059 0.129 0.000 0.908 10 L HN 0.303 nan 8.230 nan 0.000 0.437 11 D N 0.360 120.803 120.400 0.072 0.000 2.178 11 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 11 D C 2.219 178.541 176.300 0.036 0.000 0.974 11 D CA 1.384 55.406 54.000 0.036 0.000 0.841 11 D CB 0.174 40.994 40.800 0.033 0.000 0.953 11 D HN 0.300 nan 8.370 nan 0.000 0.478 12 A N 0.830 123.687 122.820 0.062 0.000 1.898 12 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 12 A C 2.351 179.994 177.584 0.099 0.000 1.181 12 A CA 0.725 52.812 52.037 0.083 0.000 0.620 12 A CB -0.586 18.469 19.000 0.092 0.000 0.819 12 A HN 0.178 nan 8.150 nan 0.000 0.442 13 I N -0.340 120.276 120.570 0.077 0.000 2.315 13 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 13 I C 2.949 179.056 176.117 -0.015 0.000 1.117 13 I CA 0.960 62.287 61.300 0.045 0.000 1.404 13 I CB -0.376 37.672 38.000 0.079 0.000 1.071 13 I HN 0.376 nan 8.210 nan 0.000 0.419 14 A N 0.363 123.128 122.820 -0.092 0.000 1.902 14 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 14 A C 2.180 179.583 177.584 -0.302 0.000 1.181 14 A CA 2.154 53.950 52.037 -0.401 0.000 0.623 14 A CB -0.970 17.634 19.000 -0.659 0.000 0.818 14 A HN 0.551 nan 8.150 nan 0.000 0.443 15 H N 0.618 119.565 119.070 -0.204 0.000 2.321 15 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 15 H C 1.907 177.165 175.328 -0.117 0.000 1.087 15 H CA 2.134 58.103 56.048 -0.131 0.000 1.319 15 H CB -0.160 29.557 29.762 -0.076 0.000 1.379 15 H HN 0.408 nan 8.280 nan 0.000 0.501 16 N N -0.350 118.242 118.700 -0.181 0.000 2.166 16 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 16 N C 1.816 177.107 175.510 -0.365 0.000 1.019 16 N CA 1.683 54.563 53.050 -0.283 0.000 0.856 16 N CB -0.623 37.759 38.487 -0.175 0.000 0.993 16 N HN 0.449 nan 8.380 nan 0.000 0.426 17 T N 1.436 115.860 114.554 -0.217 0.000 2.708 17 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 17 T C 2.003 176.613 174.700 -0.150 0.000 1.037 17 T CA 0.902 62.929 62.100 -0.122 0.000 1.146 17 T CB -0.021 68.912 68.868 0.107 0.000 0.865 17 T HN 0.277 nan 8.240 nan 0.000 0.435 18 R N 0.410 120.820 120.500 -0.150 0.000 2.091 18 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 18 R C 2.518 178.721 176.300 -0.162 0.000 1.136 18 R CA 1.144 57.176 56.100 -0.113 0.000 0.959 18 R CB -0.907 29.334 30.300 -0.099 0.000 0.856 18 R HN 0.248 nan 8.270 nan 0.000 0.437 19 V N 1.310 121.055 119.914 -0.281 0.000 2.233 19 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 19 V C 2.237 178.239 176.094 -0.154 0.000 1.050 19 V CA 1.612 63.767 62.300 -0.241 0.000 1.010 19 V CB -0.449 31.175 31.823 -0.332 0.000 0.637 19 V HN 0.192 nan 8.190 nan 0.000 0.444 20 L N -0.054 121.037 121.223 -0.220 0.000 2.131 20 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 20 L C 2.323 179.159 176.870 -0.058 0.000 1.092 20 L CA 1.788 56.539 54.840 -0.147 0.000 0.759 20 L CB -1.290 40.455 42.059 -0.524 0.000 0.903 20 L HN 0.352 nan 8.230 nan 0.000 0.435 21 K N -0.321 120.020 120.400 -0.097 0.000 2.097 21 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 21 K C 2.080 178.678 176.600 -0.003 0.000 1.050 21 K CA 1.348 57.608 56.287 -0.045 0.000 0.938 21 K CB -0.060 32.420 32.500 -0.033 0.000 0.718 21 K HN 0.383 nan 8.250 nan 0.000 0.442 22 Q N -0.483 119.310 119.800 -0.011 0.000 2.016 22 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 22 Q C 2.124 178.141 176.000 0.029 0.000 0.978 22 Q CA 1.865 57.670 55.803 0.003 0.000 0.833 22 Q CB -0.117 28.611 28.738 -0.017 0.000 0.895 22 Q HN 0.354 nan 8.270 nan 0.000 0.427 23 M N -0.079 119.544 119.600 0.038 0.000 2.358 23 M HA -0.117 4.362 4.480 -0.000 0.000 0.264 23 M C 2.089 178.464 176.300 0.125 0.000 1.064 23 M CA 1.107 56.420 55.300 0.021 0.000 1.093 23 M CB -0.149 32.387 32.600 -0.107 0.000 1.401 23 M HN 0.185 nan 8.290 nan 0.000 0.440 24 A N 0.308 123.277 122.820 0.248 0.000 2.067 24 A HA 0.312 4.632 4.320 -0.000 0.000 0.217 24 A C 1.760 179.424 177.584 0.133 0.000 1.156 24 A CA 1.079 53.253 52.037 0.229 0.000 0.683 24 A CB -0.894 18.145 19.000 0.065 0.000 0.808 24 A HN 0.566 nan 8.150 nan 0.000 0.455 25 G N 0.336 109.191 108.800 0.093 0.000 2.629 25 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.313 25 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.313 25 G C -0.432 174.499 174.900 0.052 0.000 1.217 25 G CA 0.635 45.777 45.100 0.070 0.000 0.994 25 G HN 0.520 nan 8.290 nan 0.000 0.549 26 P HA 0.377 nan 4.420 nan 0.000 0.236 26 P C 0.811 178.135 177.300 0.039 0.000 1.177 26 P CA 1.404 64.529 63.100 0.042 0.000 0.773 26 P CB -0.147 31.580 31.700 0.044 0.000 0.878 27 A N 1.203 124.058 122.820 0.058 0.000 2.425 27 A HA 0.202 4.522 4.320 -0.000 0.000 0.249 27 A C 0.320 177.892 177.584 -0.021 0.000 1.084 27 A CA -0.286 51.774 52.037 0.038 0.000 0.781 27 A CB -0.003 19.041 19.000 0.072 0.000 1.019 27 A HN 0.054 nan 8.150 nan 0.000 0.490 28 K N 0.424 120.798 120.400 -0.043 0.000 2.382 28 K HA 0.245 4.565 4.320 -0.000 0.000 0.275 28 K C -0.719 175.787 176.600 -0.157 0.000 1.009 28 K CA -0.147 56.087 56.287 -0.088 0.000 0.970 28 K CB 0.539 32.987 32.500 -0.087 0.000 0.934 28 K HN 0.471 nan 8.250 nan 0.000 0.479 29 L N 4.566 125.683 121.223 -0.176 0.000 2.277 29 L HA 0.306 4.646 4.340 -0.000 0.000 0.284 29 L C -0.792 175.919 176.870 -0.265 0.000 1.028 29 L CA -0.038 54.664 54.840 -0.231 0.000 0.835 29 L CB 0.954 42.908 42.059 -0.176 0.000 1.215 29 L HN 0.629 nan 8.230 nan 0.000 0.425 30 M N 5.258 124.682 119.600 -0.294 0.000 2.061 30 M HA 0.659 5.139 4.480 -0.000 0.000 0.346 30 M C -0.518 175.590 176.300 -0.320 0.000 1.112 30 M CA -0.448 54.651 55.300 -0.334 0.000 1.021 30 M CB 1.061 33.472 32.600 -0.316 0.000 1.530 30 M HN 0.754 nan 8.290 nan 0.000 0.437 31 A N 5.185 127.669 122.820 -0.559 0.000 2.320 31 A HA 0.557 4.877 4.320 -0.000 0.000 0.287 31 A C -0.564 176.817 177.584 -0.337 0.000 1.181 31 A CA -0.611 50.975 52.037 -0.751 0.000 0.831 31 A CB 0.436 18.556 19.000 -1.467 0.000 1.102 31 A HN 0.695 nan 8.150 nan 0.000 0.513 32 V N 3.960 123.784 119.914 -0.151 0.000 2.385 32 V HA 0.288 4.408 4.120 -0.000 0.000 0.269 32 V C 0.770 176.960 176.094 0.159 0.000 1.043 32 V CA 0.237 62.621 62.300 0.140 0.000 0.906 32 V CB 0.972 32.996 31.823 0.335 0.000 0.995 32 V HN 1.011 nan 8.190 nan 0.000 0.467 33 V N 2.384 122.427 119.914 0.215 0.000 2.909 33 V HA 0.323 4.443 4.120 -0.000 0.000 0.362 33 V C 0.628 176.863 176.094 0.236 0.000 1.356 33 V CA -0.667 61.785 62.300 0.254 0.000 1.195 33 V CB -0.410 31.513 31.823 0.166 0.000 1.256 33 V HN 0.837 nan 8.190 nan 0.000 0.567 34 K N 0.950 121.510 120.400 0.266 0.000 2.187 34 K HA 0.604 4.924 4.320 -0.000 0.000 0.247 34 K C 0.765 177.452 176.600 0.146 0.000 1.019 34 K CA 0.312 56.679 56.287 0.134 0.000 0.893 34 K CB 0.457 33.025 32.500 0.115 0.000 1.025 34 K HN 1.340 nan 8.250 nan 0.000 0.500 35 A N 1.283 124.129 122.820 0.044 0.000 2.739 35 A HA -0.234 4.086 4.320 -0.000 0.000 0.296 35 A C 0.384 177.999 177.584 0.051 0.000 1.488 35 A CA 1.074 53.118 52.037 0.012 0.000 0.746 35 A CB -2.422 16.535 19.000 -0.072 0.000 1.047 35 A HN 1.038 nan 8.150 nan 0.000 0.477 36 N N -2.425 116.312 118.700 0.061 0.000 2.740 36 N HA 0.032 4.772 4.740 -0.000 0.000 0.248 36 N C 0.400 175.993 175.510 0.137 0.000 1.062 36 N CA 2.377 55.471 53.050 0.074 0.000 0.704 36 N CB -1.689 36.828 38.487 0.049 0.000 0.968 36 N HN 2.414 nan 8.380 nan 0.000 0.547 37 A N 0.079 123.015 122.820 0.194 0.000 2.667 37 A HA -0.201 4.119 4.320 -0.000 0.000 0.298 37 A C 0.572 178.265 177.584 0.182 0.000 1.483 37 A CA 1.142 53.348 52.037 0.282 0.000 0.738 37 A CB -2.427 16.743 19.000 0.284 0.000 1.067 37 A HN 1.258 nan 8.150 nan 0.000 0.451 38 Y N -1.452 118.784 120.300 -0.105 0.000 3.305 38 Y HA -0.275 4.275 4.550 -0.000 0.000 0.212 38 Y C 1.027 176.919 175.900 -0.014 0.000 1.248 38 Y CA 1.780 59.782 58.100 -0.163 0.000 1.359 38 Y CB -2.304 35.807 38.460 -0.582 0.000 1.407 38 Y HN 1.239 nan 8.280 nan 0.000 0.572 39 N N -1.462 117.300 118.700 0.104 0.000 2.800 39 N HA -0.293 4.447 4.740 -0.000 0.000 0.250 39 N C 0.519 176.005 175.510 -0.040 0.000 1.078 39 N CA 0.965 54.016 53.050 0.001 0.000 0.804 39 N CB -0.733 37.699 38.487 -0.092 0.000 1.135 39 N HN 0.707 nan 8.380 nan 0.000 0.565 40 H N -0.268 118.800 119.070 -0.003 0.000 2.553 40 H HA 0.336 4.892 4.556 -0.000 0.000 0.265 40 H C 1.220 176.657 175.328 0.181 0.000 0.964 40 H CA 1.351 57.445 56.048 0.076 0.000 1.156 40 H CB 0.681 30.526 29.762 0.138 0.000 1.411 40 H HN 0.462 nan 8.280 nan 0.000 0.558 41 G N 0.642 109.594 108.800 0.254 0.000 2.894 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.263 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.263 41 G C 0.797 175.822 174.900 0.208 0.000 1.013 41 G CA 0.261 45.520 45.100 0.266 0.000 1.226 41 G HN 0.321 nan 8.290 nan 0.000 0.563 42 V N 1.442 121.433 119.914 0.129 0.000 2.469 42 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 42 V C 2.380 178.469 176.094 -0.009 0.000 1.064 42 V CA 3.053 65.390 62.300 0.063 0.000 1.066 42 V CB -0.126 31.710 31.823 0.023 0.000 0.667 42 V HN 0.788 nan 8.190 nan 0.000 0.461 43 E N -0.590 119.604 120.200 -0.010 0.000 2.204 43 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 43 E C 1.932 178.471 176.600 -0.102 0.000 0.990 43 E CA 0.972 57.337 56.400 -0.059 0.000 0.821 43 E CB -0.008 29.669 29.700 -0.039 0.000 0.750 43 E HN 0.536 nan 8.360 nan 0.000 0.477 44 K N -0.027 120.298 120.400 -0.124 0.000 2.350 44 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 44 K C 2.151 178.696 176.600 -0.091 0.000 1.084 44 K CA 0.265 56.413 56.287 -0.232 0.000 0.967 44 K CB 0.032 32.124 32.500 -0.679 0.000 0.950 44 K HN -0.011 nan 8.250 nan 0.000 0.512 45 V N 2.121 122.045 119.914 0.017 0.000 2.323 45 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 45 V C 2.482 178.609 176.094 0.055 0.000 1.041 45 V CA 2.036 64.390 62.300 0.091 0.000 1.025 45 V CB -0.732 31.211 31.823 0.201 0.000 0.656 45 V HN 0.238 nan 8.190 nan 0.000 0.451 46 A N 0.532 123.346 122.820 -0.010 0.000 1.908 46 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 46 A C 0.517 178.079 177.584 -0.036 0.000 1.181 46 A CA 2.119 54.101 52.037 -0.092 0.000 0.627 46 A CB -1.886 16.872 19.000 -0.403 0.000 0.818 46 A HN 0.526 nan 8.150 nan 0.000 0.445 47 P HA -0.093 nan 4.420 nan 0.000 0.217 47 P C 1.604 178.937 177.300 0.056 0.000 1.150 47 P CA 1.157 64.244 63.100 -0.022 0.000 0.832 47 P CB -0.069 31.599 31.700 -0.054 0.000 0.787 48 V N -0.429 119.534 119.914 0.082 0.000 2.358 48 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 48 V C 2.304 178.552 176.094 0.256 0.000 1.047 48 V CA 1.584 63.986 62.300 0.171 0.000 1.035 48 V CB -0.992 30.917 31.823 0.144 0.000 0.658 48 V HN 0.067 nan 8.190 nan 0.000 0.452 49 I N 0.393 121.080 120.570 0.194 0.000 2.226 49 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 49 I C 2.655 178.879 176.117 0.179 0.000 1.100 49 I CA 1.486 62.892 61.300 0.177 0.000 1.374 49 I CB -0.595 37.445 38.000 0.066 0.000 1.057 49 I HN 0.298 nan 8.210 nan 0.000 0.413 50 A N 0.769 123.756 122.820 0.280 0.000 1.933 50 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 50 A C 2.460 180.087 177.584 0.071 0.000 1.175 50 A CA 1.666 53.835 52.037 0.219 0.000 0.628 50 A CB -0.685 18.485 19.000 0.283 0.000 0.814 50 A HN 0.430 nan 8.150 nan 0.000 0.444 51 A N -1.573 121.267 122.820 0.033 0.000 2.168 51 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 51 A C 1.366 178.764 177.584 -0.310 0.000 1.152 51 A CA 1.373 53.332 52.037 -0.129 0.000 0.716 51 A CB -0.609 18.292 19.000 -0.166 0.000 0.794 51 A HN 0.674 nan 8.150 nan 0.000 0.465 52 H N -2.382 116.704 119.070 0.026 0.000 2.512 52 H HA 0.406 4.962 4.556 -0.000 0.000 0.276 52 H C 1.260 176.588 175.328 -0.000 0.000 1.126 52 H CA 0.543 56.600 56.048 0.016 0.000 1.060 52 H CB 0.695 30.472 29.762 0.025 0.000 1.646 52 H HN 0.479 nan 8.280 nan 0.000 0.571 53 G N -0.067 108.758 108.800 0.043 0.000 2.336 53 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.194 53 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.194 53 G C 0.577 175.449 174.900 -0.045 0.000 0.999 53 G CA -0.343 44.761 45.100 0.005 0.000 0.669 53 G HN 0.561 nan 8.290 nan 0.000 0.482 54 A N 0.855 123.625 122.820 -0.084 0.000 2.567 54 A HA 0.452 4.772 4.320 -0.000 0.000 0.240 54 A C 1.117 178.557 177.584 -0.240 0.000 1.053 54 A CA 1.184 53.072 52.037 -0.248 0.000 0.755 54 A CB 0.177 18.832 19.000 -0.575 0.000 0.978 54 A HN 0.268 nan 8.150 nan 0.000 0.507 55 D N 0.845 121.105 120.400 -0.233 0.000 2.305 55 D HA 0.328 4.968 4.640 -0.000 0.000 0.206 55 D C 0.722 176.913 176.300 -0.181 0.000 0.974 55 D CA 1.604 55.506 54.000 -0.163 0.000 0.871 55 D CB 0.380 41.103 40.800 -0.128 0.000 0.947 55 D HN 0.751 nan 8.370 nan 0.000 0.516 56 A N -0.340 122.290 122.820 -0.316 0.000 2.581 56 A HA 0.625 4.945 4.320 -0.000 0.000 0.290 56 A C -1.871 175.412 177.584 -0.501 0.000 1.119 56 A CA -0.668 51.220 52.037 -0.248 0.000 0.670 56 A CB 0.932 19.829 19.000 -0.173 0.000 1.280 56 A HN -0.037 nan 8.150 nan 0.000 0.425 57 F N -0.519 119.351 119.950 -0.132 0.000 2.565 57 F HA 0.650 5.177 4.527 -0.000 0.000 0.313 57 F C 0.701 176.437 175.800 -0.107 0.000 1.091 57 F CA -0.110 57.805 58.000 -0.142 0.000 0.915 57 F CB 2.892 41.807 39.000 -0.141 0.000 1.208 57 F HN 0.846 nan 8.300 nan 0.000 0.453 58 G N 1.580 110.447 108.800 0.112 0.000 2.530 58 G HA2 0.659 4.619 3.960 -0.000 0.000 0.316 58 G HA3 0.659 4.619 3.960 -0.000 0.000 0.316 58 G C -1.485 173.333 174.900 -0.137 0.000 1.298 58 G CA -0.829 44.328 45.100 0.095 0.000 0.948 58 G HN 0.740 nan 8.290 nan 0.000 0.486 59 V N -0.590 118.942 119.914 -0.636 0.000 3.160 59 V HA 0.898 5.018 4.120 -0.000 0.000 0.310 59 V C 0.837 176.197 176.094 -1.223 0.000 1.181 59 V CA -0.174 61.763 62.300 -0.605 0.000 1.047 59 V CB 1.270 32.909 31.823 -0.306 0.000 1.068 59 V HN 1.013 nan 8.190 nan 0.000 0.441 60 A N 0.973 123.365 122.820 -0.714 0.000 1.850 60 A HA 0.342 4.662 4.320 -0.000 0.000 0.212 60 A C 1.377 178.737 177.584 -0.374 0.000 1.208 60 A CA 1.473 53.100 52.037 -0.683 0.000 0.609 60 A CB -0.685 18.225 19.000 -0.149 0.000 0.860 60 A HN 1.518 nan 8.150 nan 0.000 0.448 61 T N -3.248 111.191 114.554 -0.191 0.000 2.944 61 T HA 0.572 4.922 4.350 -0.000 0.000 0.284 61 T C 1.046 175.706 174.700 -0.067 0.000 1.010 61 T CA -0.509 61.555 62.100 -0.060 0.000 1.025 61 T CB 1.009 69.873 68.868 -0.007 0.000 1.079 61 T HN 0.113 nan 8.240 nan 0.000 0.516 62 L N 0.999 122.222 121.223 -0.000 0.000 2.042 62 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 62 L C 3.239 180.083 176.870 -0.043 0.000 1.076 62 L CA 1.739 56.561 54.840 -0.030 0.000 0.749 62 L CB -1.089 40.982 42.059 0.021 0.000 0.893 62 L HN 0.946 nan 8.230 nan 0.000 0.432 63 A N -0.028 122.779 122.820 -0.021 0.000 1.908 63 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 63 A C 2.165 179.719 177.584 -0.050 0.000 1.181 63 A CA 1.820 53.841 52.037 -0.028 0.000 0.627 63 A CB -0.462 18.532 19.000 -0.010 0.000 0.818 63 A HN 0.472 nan 8.150 nan 0.000 0.445 64 E N -0.382 119.781 120.200 -0.063 0.000 2.106 64 E HA -0.078 4.271 4.350 -0.000 0.000 0.192 64 E C 2.328 178.865 176.600 -0.106 0.000 0.984 64 E CA 0.860 57.212 56.400 -0.080 0.000 0.806 64 E CB -0.274 29.369 29.700 -0.094 0.000 0.750 64 E HN 0.630 nan 8.360 nan 0.000 0.458 65 A N 1.311 124.060 122.820 -0.118 0.000 1.877 65 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 65 A C 2.158 179.677 177.584 -0.108 0.000 1.186 65 A CA 1.253 53.214 52.037 -0.126 0.000 0.620 65 A CB -0.309 18.612 19.000 -0.133 0.000 0.822 65 A HN 0.117 nan 8.150 nan 0.000 0.443 66 M N -0.576 118.971 119.600 -0.088 0.000 2.213 66 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 66 M C 2.283 178.536 176.300 -0.078 0.000 1.062 66 M CA 1.836 57.090 55.300 -0.076 0.000 1.105 66 M CB -1.259 31.305 32.600 -0.059 0.000 1.385 66 M HN 0.736 nan 8.290 nan 0.000 0.417 67 Q N 0.621 120.374 119.800 -0.080 0.000 2.119 67 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 67 Q C 2.040 177.975 176.000 -0.110 0.000 0.972 67 Q CA 1.039 56.794 55.803 -0.080 0.000 0.847 67 Q CB 0.043 28.740 28.738 -0.068 0.000 0.903 67 Q HN 0.500 nan 8.270 nan 0.000 0.433 68 L N 0.071 121.210 121.223 -0.141 0.000 2.056 68 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 68 L C 2.673 179.443 176.870 -0.167 0.000 1.078 68 L CA 0.823 55.542 54.840 -0.202 0.000 0.749 68 L CB -0.432 41.469 42.059 -0.263 0.000 0.901 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 R N 0.225 120.650 120.500 -0.126 0.000 2.096 69 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 69 R C 1.763 178.011 176.300 -0.086 0.000 1.127 69 R CA 1.194 57.235 56.100 -0.099 0.000 0.968 69 R CB -0.817 29.436 30.300 -0.080 0.000 0.861 69 R HN 0.393 nan 8.270 nan 0.000 0.440 70 D N 0.799 121.150 120.400 -0.082 0.000 2.178 70 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 70 D C 1.775 178.033 176.300 -0.071 0.000 0.980 70 D CA 0.982 54.942 54.000 -0.067 0.000 0.842 70 D CB -0.081 40.683 40.800 -0.059 0.000 0.948 70 D HN 0.427 nan 8.370 nan 0.000 0.472 71 I N -3.741 116.774 120.570 -0.091 0.000 3.684 71 I HA 0.277 4.447 4.170 -0.000 0.000 0.304 71 I C 1.227 177.289 176.117 -0.093 0.000 1.278 71 I CA 0.608 61.852 61.300 -0.092 0.000 1.272 71 I CB 0.081 38.014 38.000 -0.113 0.000 1.029 71 I HN -0.002 nan 8.210 nan 0.000 0.458 72 G N 1.831 110.576 108.800 -0.091 0.000 2.144 72 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 72 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 72 G C 0.048 174.894 174.900 -0.089 0.000 0.988 72 G CA -0.216 44.838 45.100 -0.078 0.000 0.659 72 G HN 0.283 nan 8.290 nan 0.000 0.522 73 I N 2.412 122.903 120.570 -0.132 0.000 2.668 73 I HA 0.162 4.332 4.170 -0.000 0.000 0.285 73 I C 1.805 177.875 176.117 -0.079 0.000 1.168 73 I CA 1.280 62.490 61.300 -0.150 0.000 1.424 73 I CB 0.987 38.798 38.000 -0.315 0.000 1.377 73 I HN 0.405 nan 8.210 nan 0.000 0.560 74 S N 4.864 120.546 115.700 -0.029 0.000 2.511 74 S HA 0.102 4.572 4.470 -0.000 0.000 0.214 74 S C 0.719 175.330 174.600 0.019 0.000 0.997 74 S CA -0.447 57.746 58.200 -0.010 0.000 0.908 74 S CB 0.223 63.418 63.200 -0.008 0.000 0.803 74 S HN 0.642 nan 8.310 nan 0.000 0.504 75 Q N 2.299 122.142 119.800 0.072 0.000 2.535 75 Q HA 0.307 4.647 4.340 -0.000 0.000 0.228 75 Q C 0.078 176.124 176.000 0.077 0.000 1.062 75 Q CA 0.012 55.875 55.803 0.099 0.000 0.967 75 Q CB 0.226 29.087 28.738 0.206 0.000 1.273 75 Q HN 0.570 nan 8.270 nan 0.000 0.554 76 E N -0.041 120.183 120.200 0.041 0.000 2.442 76 E HA 0.148 4.498 4.350 -0.000 0.000 0.262 76 E C -1.222 175.403 176.600 0.041 0.000 1.004 76 E CA -0.086 56.321 56.400 0.012 0.000 0.928 76 E CB 0.488 30.177 29.700 -0.019 0.000 0.937 76 E HN 0.271 nan 8.360 nan 0.000 0.446 77 V N 5.645 125.565 119.914 0.010 0.000 2.638 77 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 77 V C -0.824 175.254 176.094 -0.027 0.000 1.052 77 V CA -0.862 61.443 62.300 0.008 0.000 0.885 77 V CB 1.607 33.416 31.823 -0.024 0.000 0.999 77 V HN 0.608 nan 8.190 nan 0.000 0.424 78 L N 5.569 126.776 121.223 -0.026 0.000 2.346 78 L HA 0.861 5.201 4.340 -0.000 0.000 0.276 78 L C -0.617 176.188 176.870 -0.109 0.000 1.006 78 L CA -0.042 54.792 54.840 -0.009 0.000 0.817 78 L CB 1.577 43.671 42.059 0.059 0.000 1.272 78 L HN 0.881 nan 8.230 nan 0.000 0.421 79 C N 4.945 124.198 119.300 -0.078 0.000 2.396 79 C HA 0.684 5.144 4.460 -0.000 0.000 0.321 79 C C 0.010 175.074 174.990 0.123 0.000 1.233 79 C CA -0.560 58.339 59.018 -0.199 0.000 1.440 79 C CB 0.520 28.160 27.740 -0.168 0.000 2.110 79 C HN 1.034 nan 8.230 nan 0.000 0.473 80 W N 4.190 125.636 121.300 0.244 0.000 2.870 80 W HA 0.601 5.261 4.660 -0.000 0.000 0.358 80 W C -0.390 176.290 176.519 0.268 0.000 1.043 80 W CA -0.874 56.669 57.345 0.330 0.000 1.692 80 W CB -0.369 29.288 29.460 0.328 0.000 1.100 80 W HN 0.386 nan 8.180 nan 0.000 0.557 81 I N 3.863 124.627 120.570 0.323 0.000 2.495 81 I HA 0.331 4.501 4.170 -0.000 0.000 0.277 81 I C -0.929 175.374 176.117 0.310 0.000 1.045 81 I CA -0.636 60.811 61.300 0.245 0.000 1.135 81 I CB 0.310 38.418 38.000 0.179 0.000 1.241 81 I HN 0.108 nan 8.210 nan 0.000 0.469 82 W N 4.441 125.809 121.300 0.113 0.000 3.005 82 W HA 0.669 5.329 4.660 -0.000 0.000 0.343 82 W C -1.460 175.206 176.519 0.245 0.000 1.243 82 W CA -1.021 56.407 57.345 0.137 0.000 1.186 82 W CB 0.969 30.499 29.460 0.117 0.000 1.453 82 W HN 0.342 nan 8.180 nan 0.000 0.575 83 T N -2.671 112.044 114.554 0.269 0.000 2.906 83 T HA 0.463 4.813 4.350 -0.000 0.000 0.295 83 T C -2.384 172.415 174.700 0.165 0.000 1.061 83 T CA -1.848 60.239 62.100 -0.021 0.000 1.000 83 T CB 2.841 71.712 68.868 0.005 0.000 1.103 83 T HN 0.082 nan 8.240 nan 0.000 0.486 84 P HA -0.025 nan 4.420 nan 0.000 0.223 84 P C 0.790 178.296 177.300 0.345 0.000 1.144 84 P CA 0.862 64.076 63.100 0.189 0.000 0.783 84 P CB 0.072 31.738 31.700 -0.056 0.000 0.771 85 E N -1.200 119.120 120.200 0.201 0.000 2.358 85 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 85 E C 0.786 177.500 176.600 0.190 0.000 1.010 85 E CA 0.550 57.047 56.400 0.162 0.000 0.856 85 E CB -0.412 29.342 29.700 0.090 0.000 0.795 85 E HN 0.471 nan 8.360 nan 0.000 0.504 86 Q N 0.444 120.412 119.800 0.280 0.000 2.318 86 Q HA 0.113 4.453 4.340 -0.000 0.000 0.222 86 Q C -0.228 175.904 176.000 0.220 0.000 1.003 86 Q CA -0.381 55.567 55.803 0.241 0.000 0.936 86 Q CB 0.496 29.403 28.738 0.282 0.000 1.204 86 Q HN -0.086 nan 8.270 nan 0.000 0.524 87 D N 1.148 121.599 120.400 0.085 0.000 2.801 87 D HA 0.006 4.646 4.640 -0.000 0.000 0.232 87 D C 0.465 176.717 176.300 -0.081 0.000 1.128 87 D CA -0.251 53.713 54.000 -0.060 0.000 1.003 87 D CB -0.415 40.350 40.800 -0.058 0.000 1.110 87 D HN 0.472 nan 8.370 nan 0.000 0.477 88 F N 0.292 120.231 119.950 -0.019 0.000 2.451 88 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 88 F C 1.964 177.671 175.800 -0.155 0.000 1.101 88 F CA -0.014 57.890 58.000 -0.161 0.000 1.436 88 F CB -0.376 38.415 39.000 -0.348 0.000 1.074 88 F HN 0.030 nan 8.300 nan 0.000 0.553 89 R N 1.988 122.087 120.500 -0.669 0.000 2.096 89 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 89 R C 2.149 178.338 176.300 -0.186 0.000 1.127 89 R CA 1.629 57.483 56.100 -0.410 0.000 0.968 89 R CB -1.259 28.780 30.300 -0.436 0.000 0.861 89 R HN 0.364 nan 8.270 nan 0.000 0.440 90 A N -0.142 122.580 122.820 -0.163 0.000 2.019 90 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 90 A C 2.257 179.792 177.584 -0.082 0.000 1.164 90 A CA 1.618 53.595 52.037 -0.100 0.000 0.644 90 A CB -0.739 18.212 19.000 -0.082 0.000 0.805 90 A HN 0.480 nan 8.150 nan 0.000 0.449 91 A N -0.254 122.515 122.820 -0.085 0.000 1.935 91 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 91 A C 2.021 179.556 177.584 -0.083 0.000 1.178 91 A CA 1.075 53.061 52.037 -0.086 0.000 0.640 91 A CB -0.425 18.510 19.000 -0.108 0.000 0.825 91 A HN 0.452 nan 8.150 nan 0.000 0.447 92 I N 0.170 120.699 120.570 -0.068 0.000 2.315 92 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 92 I C 1.198 177.285 176.117 -0.050 0.000 1.117 92 I CA 1.222 62.492 61.300 -0.050 0.000 1.404 92 I CB -0.339 37.659 38.000 -0.003 0.000 1.071 92 I HN 0.199 nan 8.210 nan 0.000 0.419 93 D N 0.860 121.229 120.400 -0.051 0.000 2.378 93 D HA -0.074 4.566 4.640 -0.000 0.000 0.222 93 D C 1.472 177.746 176.300 -0.044 0.000 0.980 93 D CA 0.832 54.807 54.000 -0.042 0.000 0.907 93 D CB -0.076 40.697 40.800 -0.045 0.000 0.899 93 D HN 0.331 nan 8.370 nan 0.000 0.527 94 R N 0.214 120.681 120.500 -0.054 0.000 2.586 94 R HA 0.176 4.516 4.340 -0.000 0.000 0.336 94 R C -0.181 176.084 176.300 -0.058 0.000 1.060 94 R CA -0.207 55.861 56.100 -0.054 0.000 1.079 94 R CB -0.206 30.059 30.300 -0.058 0.000 1.317 94 R HN 0.033 nan 8.270 nan 0.000 0.568 95 N N 1.308 119.971 118.700 -0.062 0.000 2.727 95 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 95 N C -0.878 174.587 175.510 -0.075 0.000 1.040 95 N CA -0.027 52.981 53.050 -0.071 0.000 0.712 95 N CB -0.184 38.269 38.487 -0.057 0.000 0.912 95 N HN 0.183 nan 8.380 nan 0.000 0.545 96 I N 1.947 122.466 120.570 -0.084 0.000 2.362 96 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 96 I C -0.266 175.793 176.117 -0.096 0.000 0.994 96 I CA -0.292 60.954 61.300 -0.089 0.000 1.158 96 I CB 1.074 39.011 38.000 -0.105 0.000 1.315 96 I HN 0.118 nan 8.210 nan 0.000 0.451 97 D N 7.697 128.055 120.400 -0.070 0.000 2.414 97 D HA 0.286 4.926 4.640 -0.000 0.000 0.242 97 D C -0.220 176.055 176.300 -0.042 0.000 1.129 97 D CA 0.400 54.374 54.000 -0.043 0.000 0.885 97 D CB 0.934 41.732 40.800 -0.003 0.000 1.198 97 D HN 0.375 nan 8.370 nan 0.000 0.437 98 L N 1.311 122.520 121.223 -0.024 0.000 2.346 98 L HA 0.610 4.950 4.340 -0.000 0.000 0.276 98 L C 0.107 177.138 176.870 0.268 0.000 1.006 98 L CA -1.173 53.656 54.840 -0.017 0.000 0.817 98 L CB 1.779 43.658 42.059 -0.300 0.000 1.272 98 L HN 0.349 nan 8.230 nan 0.000 0.421 99 A N 2.996 126.127 122.820 0.518 0.000 2.331 99 A HA 0.568 4.888 4.320 -0.000 0.000 0.283 99 A C -0.309 177.572 177.584 0.496 0.000 1.142 99 A CA -0.409 51.977 52.037 0.582 0.000 0.812 99 A CB 0.904 20.364 19.000 0.767 0.000 1.074 99 A HN 0.427 nan 8.150 nan 0.000 0.497 100 V N 4.725 124.823 119.914 0.307 0.000 2.353 100 V HA 0.128 4.248 4.120 -0.000 0.000 0.264 100 V C 1.052 177.131 176.094 -0.024 0.000 1.049 100 V CA 0.321 62.718 62.300 0.161 0.000 0.896 100 V CB 0.280 32.199 31.823 0.160 0.000 1.025 100 V HN 0.824 nan 8.190 nan 0.000 0.475 101 I N 2.585 122.974 120.570 -0.300 0.000 3.956 101 I HA 0.453 4.623 4.170 -0.000 0.000 0.333 101 I C 0.563 176.521 176.117 -0.265 0.000 1.302 101 I CA 0.084 61.179 61.300 -0.341 0.000 1.122 101 I CB 0.406 38.129 38.000 -0.461 0.000 1.013 101 I HN 0.615 nan 8.210 nan 0.000 0.405 102 S N -0.845 114.767 115.700 -0.146 0.000 2.611 102 S HA 0.460 4.930 4.470 -0.000 0.000 0.270 102 S C -2.651 171.982 174.600 0.055 0.000 1.131 102 S CA -0.728 57.475 58.200 0.005 0.000 0.826 102 S CB 1.335 64.587 63.200 0.086 0.000 1.095 102 S HN -0.202 nan 8.310 nan 0.000 0.461 103 P HA 0.032 nan 4.420 nan 0.000 0.216 103 P C 1.620 178.931 177.300 0.018 0.000 1.150 103 P CA 2.178 65.284 63.100 0.010 0.000 0.837 103 P CB -0.181 31.509 31.700 -0.017 0.000 0.786 104 A N -0.896 121.924 122.820 0.000 0.000 1.972 104 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 104 A C 2.077 179.586 177.584 -0.125 0.000 1.169 104 A CA 1.374 53.371 52.037 -0.068 0.000 0.635 104 A CB -1.590 17.334 19.000 -0.127 0.000 0.810 104 A HN 0.273 nan 8.150 nan 0.000 0.446 105 H N -0.704 118.274 119.070 -0.154 0.000 2.389 105 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 105 H C 2.563 177.881 175.328 -0.017 0.000 1.081 105 H CA 1.239 57.157 56.048 -0.217 0.000 1.345 105 H CB -0.155 29.368 29.762 -0.399 0.000 1.393 105 H HN 0.558 nan 8.280 nan 0.000 0.520 106 A N 1.506 124.403 122.820 0.129 0.000 1.902 106 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 106 A C 2.386 180.032 177.584 0.103 0.000 1.181 106 A CA 1.601 53.709 52.037 0.118 0.000 0.623 106 A CB -0.370 18.681 19.000 0.085 0.000 0.818 106 A HN 0.301 nan 8.150 nan 0.000 0.443 107 K N -0.248 120.195 120.400 0.071 0.000 2.026 107 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 107 K C 2.184 178.849 176.600 0.108 0.000 1.048 107 K CA 1.306 57.638 56.287 0.074 0.000 0.929 107 K CB -0.377 32.147 32.500 0.040 0.000 0.713 107 K HN 0.338 nan 8.250 nan 0.000 0.439 108 A N 1.371 124.246 122.820 0.092 0.000 1.908 108 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 108 A C 2.148 179.891 177.584 0.264 0.000 1.181 108 A CA 1.542 53.680 52.037 0.168 0.000 0.627 108 A CB -0.662 18.393 19.000 0.092 0.000 0.818 108 A HN 0.345 nan 8.150 nan 0.000 0.445 109 L N -0.793 120.550 121.223 0.199 0.000 2.056 109 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 109 L C 2.452 179.505 176.870 0.304 0.000 1.078 109 L CA 1.110 56.097 54.840 0.246 0.000 0.749 109 L CB -0.489 41.669 42.059 0.165 0.000 0.901 109 L HN 0.352 nan 8.230 nan 0.000 0.433 110 I N -0.168 120.551 120.570 0.247 0.000 2.361 110 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 110 I C 1.933 178.238 176.117 0.314 0.000 1.133 110 I CA 1.364 62.855 61.300 0.318 0.000 1.413 110 I CB -0.186 37.936 38.000 0.203 0.000 1.073 110 I HN 0.312 nan 8.210 nan 0.000 0.424 111 E N -0.196 120.138 120.200 0.225 0.000 2.489 111 E HA 0.029 4.378 4.350 -0.000 0.000 0.193 111 E C 0.222 176.915 176.600 0.155 0.000 1.057 111 E CA 0.047 56.537 56.400 0.151 0.000 0.866 111 E CB 0.183 29.959 29.700 0.127 0.000 0.916 111 E HN 0.299 nan 8.360 nan 0.000 0.500 112 T N 1.564 116.271 114.554 0.254 0.000 2.761 112 T HA 0.008 4.358 4.350 -0.000 0.000 0.296 112 T C 0.019 174.790 174.700 0.117 0.000 0.934 112 T CA -0.208 62.027 62.100 0.225 0.000 1.091 112 T CB 0.767 69.850 68.868 0.358 0.000 0.896 112 T HN -0.021 nan 8.240 nan 0.000 0.515 113 D N 2.923 123.346 120.400 0.038 0.000 2.848 113 D HA 0.337 4.977 4.640 -0.000 0.000 0.232 113 D C 0.018 176.329 176.300 0.018 0.000 1.107 113 D CA -0.136 53.854 54.000 -0.016 0.000 1.020 113 D CB -0.404 40.385 40.800 -0.018 0.000 1.148 113 D HN 0.614 nan 8.370 nan 0.000 0.453 114 A N 0.848 123.720 122.820 0.087 0.000 2.355 114 A HA 0.412 4.732 4.320 -0.000 0.000 0.324 114 A C 1.020 178.717 177.584 0.188 0.000 1.117 114 A CA -0.660 51.455 52.037 0.130 0.000 0.785 114 A CB 1.255 20.349 19.000 0.157 0.000 1.254 114 A HN 0.295 nan 8.150 nan 0.000 0.453 115 E N -0.013 120.276 120.200 0.149 0.000 2.046 115 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 115 E C 0.094 176.844 176.600 0.249 0.000 0.982 115 E CA 1.080 57.579 56.400 0.164 0.000 0.800 115 E CB 0.052 29.817 29.700 0.108 0.000 0.756 115 E HN 0.718 nan 8.360 nan 0.000 0.449 116 H N -0.592 118.537 119.070 0.098 0.000 2.823 116 H HA 0.387 4.943 4.556 -0.000 0.000 0.332 116 H C -1.254 174.104 175.328 0.049 0.000 0.980 116 H CA -0.566 55.522 56.048 0.066 0.000 1.286 116 H CB 0.697 30.485 29.762 0.042 0.000 1.541 116 H HN -0.068 nan 8.280 nan 0.000 0.521 117 I N 6.067 126.719 120.570 0.136 0.000 2.420 117 I HA 0.282 4.452 4.170 -0.000 0.000 0.282 117 I C -0.126 175.955 176.117 -0.060 0.000 1.019 117 I CA -0.620 60.671 61.300 -0.015 0.000 1.130 117 I CB 1.389 39.400 38.000 0.020 0.000 1.262 117 I HN 0.446 nan 8.210 nan 0.000 0.454 118 R N 4.744 125.144 120.500 -0.167 0.000 2.347 118 R HA 0.557 4.897 4.340 -0.000 0.000 0.304 118 R C -0.775 175.520 176.300 -0.008 0.000 1.072 118 R CA -0.285 55.760 56.100 -0.093 0.000 0.980 118 R CB 1.374 31.593 30.300 -0.135 0.000 0.986 118 R HN 0.333 nan 8.270 nan 0.000 0.448 119 V N 1.734 121.678 119.914 0.050 0.000 2.876 119 V HA 0.345 4.465 4.120 -0.000 0.000 0.312 119 V C -0.479 175.708 176.094 0.155 0.000 1.085 119 V CA -0.689 61.676 62.300 0.108 0.000 0.945 119 V CB 2.604 34.496 31.823 0.115 0.000 1.017 119 V HN 0.745 nan 8.190 nan 0.000 0.428 120 S N 3.425 119.270 115.700 0.242 0.000 2.500 120 S HA 0.663 5.133 4.470 -0.000 0.000 0.301 120 S C -0.568 174.267 174.600 0.393 0.000 1.092 120 S CA -0.429 57.971 58.200 0.334 0.000 1.030 120 S CB 1.422 64.858 63.200 0.394 0.000 1.031 120 S HN 0.515 nan 8.310 nan 0.000 0.483 121 I N 2.869 123.607 120.570 0.280 0.000 2.312 121 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 121 I C 0.414 176.479 176.117 -0.086 0.000 1.031 121 I CA -0.346 61.043 61.300 0.147 0.000 1.293 121 I CB 0.704 38.788 38.000 0.139 0.000 1.403 121 I HN 0.386 nan 8.210 nan 0.000 0.484 122 K N 7.350 127.590 120.400 -0.266 0.000 2.316 122 K HA 0.336 4.656 4.320 -0.000 0.000 0.289 122 K C -0.668 175.733 176.600 -0.333 0.000 1.070 122 K CA -0.543 55.278 56.287 -0.776 0.000 0.928 122 K CB 0.622 32.772 32.500 -0.584 0.000 1.039 122 K HN 0.451 nan 8.250 nan 0.000 0.480 123 I N 3.771 124.171 120.570 -0.282 0.000 2.331 123 I HA 0.052 4.222 4.170 -0.000 0.000 0.292 123 I C 0.113 176.285 176.117 0.092 0.000 0.998 123 I CA -0.589 60.712 61.300 0.003 0.000 1.267 123 I CB 1.249 39.288 38.000 0.066 0.000 1.386 123 I HN 0.676 nan 8.210 nan 0.000 0.476 124 D N 4.916 125.465 120.400 0.248 0.000 2.374 124 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 124 D C 0.763 177.231 176.300 0.280 0.000 1.229 124 D CA -0.031 54.080 54.000 0.184 0.000 0.895 124 D CB 0.830 41.721 40.800 0.152 0.000 1.046 124 D HN 0.510 nan 8.370 nan 0.000 0.498 125 S N 2.016 117.821 115.700 0.175 0.000 2.622 125 S HA 0.421 4.891 4.470 -0.000 0.000 0.236 125 S C 1.315 175.951 174.600 0.060 0.000 0.956 125 S CA 0.043 58.353 58.200 0.183 0.000 0.971 125 S CB 0.428 63.715 63.200 0.146 0.000 0.782 125 S HN 0.674 nan 8.310 nan 0.000 0.468 126 G N 0.513 109.297 108.800 -0.027 0.000 2.480 126 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 126 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 126 G C 0.452 175.084 174.900 -0.447 0.000 1.004 126 G CA 0.013 44.972 45.100 -0.235 0.000 0.696 126 G HN 0.335 nan 8.290 nan 0.000 0.478 127 L N 0.984 122.078 121.223 -0.215 0.000 2.201 127 L HA 0.282 4.622 4.340 -0.000 0.000 0.212 127 L C 1.471 178.291 176.870 -0.082 0.000 1.105 127 L CA 2.104 56.849 54.840 -0.158 0.000 0.775 127 L CB -1.182 40.840 42.059 -0.061 0.000 0.913 127 L HN 0.623 nan 8.230 nan 0.000 0.440 128 H N -2.524 116.537 119.070 -0.016 0.000 2.862 128 H HA -0.188 4.368 4.556 -0.000 0.000 0.290 128 H C 1.240 176.554 175.328 -0.024 0.000 1.211 128 H CA 0.174 56.206 56.048 -0.026 0.000 1.140 128 H CB -0.692 29.052 29.762 -0.031 0.000 1.341 128 H HN 0.376 nan 8.280 nan 0.000 0.392 129 R N 0.398 120.950 120.500 0.086 0.000 1.634 129 R HA 0.303 4.643 4.340 -0.000 0.000 0.119 129 R C 1.290 177.600 176.300 0.016 0.000 1.930 129 R CA 0.375 56.500 56.100 0.041 0.000 1.862 129 R CB -0.139 30.178 30.300 0.029 0.000 1.272 129 R HN 0.174 nan 8.270 nan 0.000 0.535 130 S N -0.789 114.909 115.700 -0.003 0.000 2.713 130 S HA 0.617 5.087 4.470 -0.000 0.000 0.277 130 S C 0.401 174.971 174.600 -0.050 0.000 1.168 130 S CA 0.051 58.229 58.200 -0.036 0.000 0.994 130 S CB 1.362 64.534 63.200 -0.048 0.000 1.054 130 S HN 0.855 nan 8.310 nan 0.000 0.555 131 G N -1.089 107.658 108.800 -0.088 0.000 2.663 131 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 131 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 131 G C -0.874 174.021 174.900 -0.008 0.000 1.246 131 G CA -0.560 44.492 45.100 -0.080 0.000 0.795 131 G HN 1.475 nan 8.290 nan 0.000 0.627 132 V N 1.896 121.842 119.914 0.052 0.000 2.530 132 V HA 0.477 4.597 4.120 -0.000 0.000 0.282 132 V C 0.733 176.989 176.094 0.270 0.000 1.048 132 V CA 0.436 62.809 62.300 0.122 0.000 0.997 132 V CB 1.118 33.023 31.823 0.137 0.000 0.987 132 V HN 1.070 nan 8.190 nan 0.000 0.477 133 D N 2.060 122.449 120.400 -0.019 0.000 2.388 133 D HA 0.170 4.810 4.640 -0.000 0.000 0.254 133 D C 1.004 176.612 176.300 -1.155 0.000 1.111 133 D CA -0.685 53.116 54.000 -0.332 0.000 0.993 133 D CB 0.858 41.513 40.800 -0.241 0.000 1.118 133 D HN 0.564 nan 8.370 nan 0.000 0.502 134 E N -0.788 118.388 120.200 -1.706 0.000 2.114 134 E HA -0.343 4.007 4.350 -0.000 0.000 0.199 134 E C 1.607 177.504 176.600 -1.171 0.000 1.008 134 E CA 1.514 56.548 56.400 -2.276 0.000 0.810 134 E CB 0.033 29.059 29.700 -1.122 0.000 0.739 134 E HN 0.431 nan 8.360 nan 0.000 0.456 135 Q N 0.254 119.672 119.800 -0.638 0.000 2.291 135 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 135 Q C 1.256 177.083 176.000 -0.289 0.000 0.976 135 Q CA 1.460 57.046 55.803 -0.362 0.000 0.875 135 Q CB 0.101 28.688 28.738 -0.251 0.000 0.927 135 Q HN 0.450 nan 8.270 nan 0.000 0.450 136 E N -1.657 118.349 120.200 -0.323 0.000 2.460 136 E HA -0.013 4.337 4.350 -0.000 0.000 0.200 136 E C 1.004 177.508 176.600 -0.160 0.000 1.011 136 E CA -0.323 55.965 56.400 -0.187 0.000 0.912 136 E CB -0.055 29.565 29.700 -0.134 0.000 0.953 136 E HN 0.385 nan 8.360 nan 0.000 0.494 137 W N 1.999 123.048 121.300 -0.419 0.000 2.278 137 W HA -0.355 4.305 4.660 -0.000 0.000 0.336 137 W C 2.280 178.233 176.519 -0.944 0.000 1.322 137 W CA 0.851 57.678 57.345 -0.864 0.000 1.217 137 W CB -0.359 28.857 29.460 -0.407 0.000 1.140 137 W HN 0.138 nan 8.180 nan 0.000 0.465 138 E N 0.005 120.139 120.200 -0.110 0.000 2.082 138 E HA -0.250 4.100 4.350 -0.000 0.000 0.215 138 E C 2.263 178.747 176.600 -0.193 0.000 1.048 138 E CA 2.574 58.928 56.400 -0.077 0.000 0.869 138 E CB -1.146 28.588 29.700 0.056 0.000 0.773 138 E HN 0.219 nan 8.360 nan 0.000 0.466 139 G N -0.460 108.260 108.800 -0.133 0.000 2.446 139 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 139 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 139 G C 1.742 176.571 174.900 -0.118 0.000 1.168 139 G CA 1.297 46.339 45.100 -0.097 0.000 0.771 139 G HN 0.264 nan 8.290 nan 0.000 0.551 140 V N 0.639 120.440 119.914 -0.190 0.000 2.270 140 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 140 V C 2.574 178.641 176.094 -0.044 0.000 1.043 140 V CA 1.571 63.791 62.300 -0.133 0.000 1.014 140 V CB -0.717 31.000 31.823 -0.176 0.000 0.645 140 V HN 0.266 nan 8.190 nan 0.000 0.447 141 F N 0.638 120.502 119.950 -0.144 0.000 2.095 141 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 141 F C 2.887 178.542 175.800 -0.242 0.000 1.104 141 F CA 1.630 59.494 58.000 -0.227 0.000 1.232 141 F CB -1.582 37.197 39.000 -0.368 0.000 0.987 141 F HN 0.149 nan 8.300 nan 0.000 0.475 142 S N -0.331 115.257 115.700 -0.186 0.000 2.382 142 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 142 S C 2.241 176.876 174.600 0.058 0.000 1.027 142 S CA 1.070 59.260 58.200 -0.017 0.000 0.991 142 S CB -0.476 62.737 63.200 0.022 0.000 0.823 142 S HN 0.298 nan 8.310 nan 0.000 0.469 143 A N 1.212 124.053 122.820 0.036 0.000 1.897 143 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 143 A C 2.165 179.795 177.584 0.077 0.000 1.181 143 A CA 1.040 53.111 52.037 0.058 0.000 0.620 143 A CB -0.691 18.335 19.000 0.044 0.000 0.821 143 A HN 0.549 nan 8.150 nan 0.000 0.443 144 L N -0.694 120.578 121.223 0.082 0.000 2.093 144 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 144 L C 2.986 179.902 176.870 0.077 0.000 1.085 144 L CA 0.972 55.863 54.840 0.084 0.000 0.755 144 L CB -0.474 41.647 42.059 0.104 0.000 0.904 144 L HN 0.443 nan 8.230 nan 0.000 0.435 145 A N -0.129 122.744 122.820 0.088 0.000 2.067 145 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 145 A C 2.292 179.926 177.584 0.084 0.000 1.158 145 A CA 1.373 53.462 52.037 0.085 0.000 0.661 145 A CB -0.404 18.665 19.000 0.115 0.000 0.801 145 A HN 0.376 nan 8.150 nan 0.000 0.452 146 A N -1.095 121.778 122.820 0.090 0.000 2.251 146 A HA 0.587 4.907 4.320 -0.000 0.000 0.209 146 A C 1.112 178.758 177.584 0.103 0.000 1.187 146 A CA 0.699 52.789 52.037 0.089 0.000 0.823 146 A CB -0.400 18.652 19.000 0.086 0.000 0.846 146 A HN 0.943 nan 8.150 nan 0.000 0.486 147 A N 0.997 123.884 122.820 0.112 0.000 2.511 147 A HA 0.594 4.914 4.320 -0.000 0.000 0.340 147 A C -1.252 176.416 177.584 0.140 0.000 1.396 147 A CA -1.362 50.778 52.037 0.172 0.000 0.887 147 A CB 0.492 19.600 19.000 0.180 0.000 1.145 147 A HN 0.169 nan 8.150 nan 0.000 0.497 148 P HA -0.225 nan 4.420 nan 0.000 0.221 148 P C 0.883 178.260 177.300 0.129 0.000 1.145 148 P CA 1.411 64.579 63.100 0.113 0.000 0.795 148 P CB -0.152 31.605 31.700 0.094 0.000 0.775 149 H N -0.999 118.107 119.070 0.060 0.000 2.555 149 H HA 0.186 4.742 4.556 -0.000 0.000 0.269 149 H C 0.633 176.042 175.328 0.135 0.000 0.988 149 H CA -0.120 55.976 56.048 0.080 0.000 1.178 149 H CB -0.744 29.066 29.762 0.080 0.000 1.373 149 H HN 0.160 nan 8.280 nan 0.000 0.588 150 I N 1.899 122.289 120.570 -0.300 0.000 2.377 150 I HA 0.139 4.309 4.170 -0.000 0.000 0.293 150 I C 0.059 176.181 176.117 0.009 0.000 0.987 150 I CA -0.635 60.550 61.300 -0.191 0.000 1.185 150 I CB 2.117 39.969 38.000 -0.246 0.000 1.341 150 I HN 0.119 nan 8.210 nan 0.000 0.455 151 E N 6.506 126.769 120.200 0.104 0.000 2.092 151 E HA 0.311 4.661 4.350 -0.000 0.000 0.271 151 E C -1.358 175.294 176.600 0.086 0.000 0.919 151 E CA -0.634 55.844 56.400 0.131 0.000 0.760 151 E CB 1.481 31.365 29.700 0.306 0.000 1.106 151 E HN 0.360 nan 8.360 nan 0.000 0.408 152 V N 5.156 125.108 119.914 0.062 0.000 2.387 152 V HA -0.010 4.110 4.120 -0.000 0.000 0.260 152 V C 1.323 177.451 176.094 0.057 0.000 1.054 152 V CA 0.272 62.607 62.300 0.058 0.000 0.967 152 V CB 0.817 32.660 31.823 0.033 0.000 1.036 152 V HN 0.824 nan 8.190 nan 0.000 0.481 153 T N 3.710 118.310 114.554 0.076 0.000 3.055 153 T HA 0.334 4.684 4.350 -0.000 0.000 0.265 153 T C 0.761 175.510 174.700 0.081 0.000 1.111 153 T CA 1.194 63.339 62.100 0.076 0.000 1.118 153 T CB -0.170 68.746 68.868 0.080 0.000 0.909 153 T HN 1.039 nan 8.240 nan 0.000 0.501 154 G N 0.476 109.329 108.800 0.088 0.000 2.343 154 G HA2 0.396 4.356 3.960 -0.000 0.000 0.289 154 G HA3 0.396 4.356 3.960 -0.000 0.000 0.289 154 G C -1.476 173.495 174.900 0.119 0.000 1.295 154 G CA -0.393 44.757 45.100 0.084 0.000 0.869 154 G HN 0.521 nan 8.290 nan 0.000 0.522 155 M N -0.983 118.690 119.600 0.122 0.000 2.631 155 M HA 0.955 5.435 4.480 -0.000 0.000 0.288 155 M C -0.964 175.533 176.300 0.327 0.000 1.260 155 M CA -1.002 54.411 55.300 0.189 0.000 0.842 155 M CB 2.563 35.156 32.600 -0.011 0.000 1.743 155 M HN 1.305 nan 8.290 nan 0.000 0.461 156 F N -2.061 117.892 119.950 0.005 0.000 2.686 156 F HA 0.955 5.482 4.527 -0.000 0.000 0.311 156 F C -1.211 174.492 175.800 -0.162 0.000 1.128 156 F CA -0.689 57.145 58.000 -0.276 0.000 0.946 156 F CB 1.523 40.059 39.000 -0.773 0.000 1.336 156 F HN 0.861 nan 8.300 nan 0.000 0.457 157 T N -0.545 113.791 114.554 -0.364 0.000 2.816 157 T HA 0.449 4.799 4.350 -0.000 0.000 0.299 157 T C -2.410 172.223 174.700 -0.113 0.000 1.230 157 T CA -0.446 61.472 62.100 -0.302 0.000 1.007 157 T CB 1.197 69.898 68.868 -0.278 0.000 1.289 157 T HN 0.994 nan 8.240 nan 0.000 0.508 158 H N 2.051 121.009 119.070 -0.186 0.000 2.505 158 H HA 0.649 5.205 4.556 -0.000 0.000 0.338 158 H C -0.766 174.498 175.328 -0.107 0.000 1.057 158 H CA -0.767 55.202 56.048 -0.132 0.000 1.202 158 H CB 0.576 30.260 29.762 -0.130 0.000 1.466 158 H HN 0.276 nan 8.280 nan 0.000 0.499 159 L N 3.419 124.417 121.223 -0.374 0.000 2.426 159 L HA 0.347 4.686 4.340 -0.000 0.000 0.271 159 L C 1.074 177.733 176.870 -0.351 0.000 1.169 159 L CA 0.183 54.845 54.840 -0.296 0.000 0.836 159 L CB -0.048 41.887 42.059 -0.207 0.000 1.112 159 L HN 0.873 nan 8.230 nan 0.000 0.465 170 T N 1.748 116.284 114.554 -0.031 0.000 2.595 170 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 170 T C 0.934 175.625 174.700 -0.014 0.000 1.058 170 T CA 1.874 63.954 62.100 -0.033 0.000 1.166 170 T CB -0.612 68.239 68.868 -0.029 0.000 0.863 170 T HN 0.169 nan 8.240 nan 0.000 0.415 171 D N 0.322 120.719 120.400 -0.005 0.000 2.149 171 D HA -0.058 4.582 4.640 -0.000 0.000 0.198 171 D C 2.247 178.559 176.300 0.019 0.000 0.990 171 D CA 0.809 54.815 54.000 0.010 0.000 0.839 171 D CB -0.300 40.505 40.800 0.008 0.000 0.948 171 D HN 0.257 nan 8.370 nan 0.000 0.460 172 R N 0.387 120.892 120.500 0.010 0.000 2.083 172 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 172 R C 2.203 178.521 176.300 0.031 0.000 1.137 172 R CA 1.321 57.430 56.100 0.015 0.000 0.951 172 R CB 0.021 30.320 30.300 -0.002 0.000 0.851 172 R HN 0.269 nan 8.270 nan 0.000 0.434 173 Q N -0.199 119.611 119.800 0.017 0.000 2.119 173 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 173 Q C 2.056 178.107 176.000 0.084 0.000 0.972 173 Q CA 0.952 56.775 55.803 0.033 0.000 0.847 173 Q CB 0.054 28.781 28.738 -0.017 0.000 0.903 173 Q HN 0.353 nan 8.270 nan 0.000 0.433 174 I N 0.818 121.428 120.570 0.066 0.000 2.226 174 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 174 I C 2.240 178.449 176.117 0.153 0.000 1.100 174 I CA 1.078 62.445 61.300 0.113 0.000 1.374 174 I CB -0.968 37.073 38.000 0.069 0.000 1.057 174 I HN 0.232 nan 8.210 nan 0.000 0.413 175 I N 1.282 121.915 120.570 0.104 0.000 2.163 175 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 175 I C 2.805 178.999 176.117 0.128 0.000 1.085 175 I CA 1.653 63.011 61.300 0.096 0.000 1.347 175 I CB -1.557 36.485 38.000 0.070 0.000 1.044 175 I HN 0.125 nan 8.210 nan 0.000 0.408 176 A N 0.493 123.408 122.820 0.158 0.000 1.877 176 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 176 A C 2.311 180.045 177.584 0.250 0.000 1.186 176 A CA 1.412 53.584 52.037 0.224 0.000 0.620 176 A CB -1.172 17.968 19.000 0.233 0.000 0.822 176 A HN 0.358 nan 8.150 nan 0.000 0.443 177 F N 0.878 120.866 119.950 0.064 0.000 2.120 177 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 177 F C 2.382 178.154 175.800 -0.048 0.000 1.095 177 F CA 2.012 60.003 58.000 -0.015 0.000 1.249 177 F CB -0.277 38.709 39.000 -0.023 0.000 0.995 177 F HN 0.141 nan 8.300 nan 0.000 0.480 178 R N -0.337 120.173 120.500 0.018 0.000 2.081 178 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 178 R C 2.376 178.604 176.300 -0.120 0.000 1.131 178 R CA 1.228 57.275 56.100 -0.089 0.000 0.960 178 R CB -0.336 29.978 30.300 0.023 0.000 0.856 178 R HN 0.155 nan 8.270 nan 0.000 0.436 179 R N 0.458 120.950 120.500 -0.012 0.000 2.083 179 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 179 R C 2.213 178.485 176.300 -0.046 0.000 1.137 179 R CA 1.679 57.805 56.100 0.043 0.000 0.951 179 R CB -0.766 29.645 30.300 0.184 0.000 0.851 179 R HN 0.258 nan 8.270 nan 0.000 0.434 180 A N 1.100 123.788 122.820 -0.220 0.000 1.902 180 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 180 A C 2.191 179.426 177.584 -0.581 0.000 1.181 180 A CA 1.093 52.720 52.037 -0.683 0.000 0.623 180 A CB -0.527 17.714 19.000 -1.265 0.000 0.818 180 A HN 0.214 nan 8.150 nan 0.000 0.443 181 L N -0.191 120.671 121.223 -0.601 0.000 2.046 181 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 181 L C 2.676 179.321 176.870 -0.376 0.000 1.077 181 L CA 2.182 56.679 54.840 -0.571 0.000 0.747 181 L CB -0.904 40.810 42.059 -0.574 0.000 0.896 181 L HN 0.356 nan 8.230 nan 0.000 0.432 182 A N -0.834 121.839 122.820 -0.246 0.000 1.877 182 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 182 A C 2.243 179.760 177.584 -0.111 0.000 1.186 182 A CA 1.829 53.781 52.037 -0.141 0.000 0.620 182 A CB -1.018 17.940 19.000 -0.070 0.000 0.822 182 A HN 0.458 nan 8.150 nan 0.000 0.443 183 L N -0.177 121.009 121.223 -0.061 0.000 2.046 183 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 183 L C 2.666 179.558 176.870 0.037 0.000 1.077 183 L CA 2.157 57.058 54.840 0.101 0.000 0.747 183 L CB -0.743 41.510 42.059 0.322 0.000 0.896 183 L HN 0.353 nan 8.230 nan 0.000 0.432 184 A N -0.463 122.073 122.820 -0.472 0.000 1.902 184 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 184 A C 2.439 179.825 177.584 -0.330 0.000 1.181 184 A CA 1.894 53.397 52.037 -0.891 0.000 0.623 184 A CB -0.537 17.592 19.000 -1.452 0.000 0.818 184 A HN 0.502 nan 8.150 nan 0.000 0.443 185 R N -0.905 119.441 120.500 -0.256 0.000 2.092 185 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 185 R C 2.212 178.466 176.300 -0.077 0.000 1.119 185 R CA 1.426 57.439 56.100 -0.145 0.000 0.970 185 R CB -0.179 30.040 30.300 -0.135 0.000 0.864 185 R HN 0.388 nan 8.270 nan 0.000 0.440 186 K N 0.232 120.593 120.400 -0.065 0.000 2.209 186 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 186 K C 1.363 177.901 176.600 -0.104 0.000 1.048 186 K CA 1.520 57.764 56.287 -0.071 0.000 0.940 186 K CB -0.168 32.292 32.500 -0.066 0.000 0.729 186 K HN 0.305 nan 8.250 nan 0.000 0.451 187 H N -1.421 117.633 119.070 -0.026 0.000 2.547 187 H HA 0.141 4.697 4.556 -0.000 0.000 0.266 187 H C 0.761 176.085 175.328 -0.007 0.000 0.988 187 H CA 0.990 57.047 56.048 0.014 0.000 1.147 187 H CB 0.497 30.302 29.762 0.073 0.000 1.365 187 H HN 0.467 nan 8.280 nan 0.000 0.589 188 G N 0.781 109.607 108.800 0.042 0.000 2.159 188 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 188 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 188 G C 0.175 175.074 174.900 -0.002 0.000 0.986 188 G CA -0.190 44.921 45.100 0.018 0.000 0.651 188 G HN 0.254 nan 8.290 nan 0.000 0.523 189 L N 1.317 122.518 121.223 -0.036 0.000 2.268 189 L HA 0.348 4.688 4.340 -0.000 0.000 0.289 189 L C 1.618 178.426 176.870 -0.104 0.000 1.064 189 L CA -0.137 54.656 54.840 -0.078 0.000 0.824 189 L CB 1.254 43.222 42.059 -0.152 0.000 1.202 189 L HN 0.416 nan 8.230 nan 0.000 0.433 190 E N 2.226 122.389 120.200 -0.062 0.000 2.118 190 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 190 E C 0.447 177.004 176.600 -0.072 0.000 0.992 190 E CA 0.719 57.084 56.400 -0.057 0.000 0.804 190 E CB 0.119 29.803 29.700 -0.027 0.000 0.741 190 E HN 0.837 nan 8.360 nan 0.000 0.458 191 C N 1.202 120.461 119.300 -0.068 0.000 3.514 191 C HA -0.104 4.356 4.460 -0.000 0.000 0.286 191 C C -1.481 173.496 174.990 -0.021 0.000 1.302 191 C CA -0.005 58.976 59.018 -0.061 0.000 2.239 191 C CB -1.826 25.829 27.740 -0.142 0.000 1.429 191 C HN 0.510 nan 8.230 nan 0.000 0.565 192 P HA -0.052 nan 4.420 nan 0.000 0.215 192 P C 0.416 177.744 177.300 0.046 0.000 1.157 192 P CA 1.474 64.587 63.100 0.022 0.000 0.868 192 P CB 0.188 31.904 31.700 0.026 0.000 0.788 193 V N 1.158 121.115 119.914 0.072 0.000 2.325 193 V HA 0.287 4.407 4.120 -0.000 0.000 0.280 193 V C -0.199 176.011 176.094 0.193 0.000 1.016 193 V CA -0.705 61.664 62.300 0.115 0.000 0.818 193 V CB 0.966 32.849 31.823 0.099 0.000 1.019 193 V HN 0.033 nan 8.190 nan 0.000 0.434 194 N N 3.391 122.215 118.700 0.205 0.000 2.404 194 N HA 0.722 5.462 4.740 -0.000 0.000 0.297 194 N C -0.892 174.804 175.510 0.310 0.000 1.163 194 N CA -0.552 52.649 53.050 0.252 0.000 0.864 194 N CB 2.456 41.099 38.487 0.261 0.000 1.247 194 N HN 0.951 nan 8.380 nan 0.000 0.510 195 H N -3.614 115.566 119.070 0.183 0.000 3.046 195 H HA 0.478 5.034 4.556 -0.000 0.000 0.363 195 H C -0.116 175.186 175.328 -0.043 0.000 1.203 195 H CA -0.990 55.094 56.048 0.060 0.000 1.169 195 H CB 1.099 30.864 29.762 0.005 0.000 1.851 195 H HN 0.205 nan 8.280 nan 0.000 0.546 196 V N -2.737 117.180 119.914 0.006 0.000 3.356 196 V HA 0.304 4.424 4.120 -0.000 0.000 0.274 196 V C 0.045 176.150 176.094 0.017 0.000 1.631 196 V CA -0.021 62.208 62.300 -0.118 0.000 1.025 196 V CB -0.226 31.405 31.823 -0.320 0.000 0.840 196 V HN 0.706 nan 8.190 nan 0.000 0.419 197 C N 4.755 124.107 119.300 0.086 0.000 2.482 197 C HA 0.629 5.089 4.460 -0.000 0.000 0.378 197 C C 0.781 175.836 174.990 0.109 0.000 1.284 197 C CA -0.202 58.890 59.018 0.123 0.000 1.826 197 C CB -0.888 26.986 27.740 0.223 0.000 2.473 197 C HN 0.845 nan 8.230 nan 0.000 0.562 198 N N 1.829 120.610 118.700 0.136 0.000 2.566 198 N HA 0.263 5.003 4.740 -0.000 0.000 0.299 198 N C 0.858 176.468 175.510 0.167 0.000 1.277 198 N CA -0.719 52.434 53.050 0.172 0.000 0.965 198 N CB -0.106 38.531 38.487 0.250 0.000 1.142 198 N HN 0.377 nan 8.380 nan 0.000 0.596 199 S N 0.312 116.122 115.700 0.184 0.000 2.359 199 S HA -0.079 4.391 4.470 -0.000 0.000 0.223 199 S C -0.964 173.721 174.600 0.141 0.000 1.039 199 S CA 1.765 60.057 58.200 0.154 0.000 1.042 199 S CB -1.105 62.174 63.200 0.132 0.000 0.915 199 S HN 0.687 nan 8.310 nan 0.000 0.439 200 P HA -0.037 nan 4.420 nan 0.000 0.216 200 P C 1.256 178.604 177.300 0.080 0.000 1.153 200 P CA 1.567 64.722 63.100 0.092 0.000 0.848 200 P CB -0.135 31.625 31.700 0.101 0.000 0.787 201 A N -0.759 122.121 122.820 0.100 0.000 1.969 201 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 201 A C 2.104 179.793 177.584 0.175 0.000 1.169 201 A CA 1.006 53.104 52.037 0.102 0.000 0.635 201 A CB -1.743 17.308 19.000 0.085 0.000 0.810 201 A HN 0.124 nan 8.150 nan 0.000 0.445 202 F N 0.649 120.630 119.950 0.052 0.000 2.146 202 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 202 F C 1.688 177.550 175.800 0.102 0.000 1.096 202 F CA 1.449 59.494 58.000 0.075 0.000 1.275 202 F CB -0.247 38.703 39.000 -0.083 0.000 1.008 202 F HN 0.123 nan 8.300 nan 0.000 0.480 203 L N -0.311 120.826 121.223 -0.143 0.000 2.395 203 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 203 L C 1.929 178.735 176.870 -0.106 0.000 1.130 203 L CA 1.459 56.109 54.840 -0.316 0.000 0.826 203 L CB -0.728 41.027 42.059 -0.507 0.000 0.941 203 L HN 0.370 nan 8.230 nan 0.000 0.451 204 T N -5.490 109.042 114.554 -0.038 0.000 2.958 204 T HA 0.163 4.513 4.350 -0.000 0.000 0.256 204 T C 0.989 175.666 174.700 -0.038 0.000 0.983 204 T CA -0.413 61.683 62.100 -0.008 0.000 0.924 204 T CB 0.376 69.258 68.868 0.024 0.000 1.136 204 T HN -0.058 nan 8.240 nan 0.000 0.506 205 R N 2.732 123.211 120.500 -0.035 0.000 2.664 205 R HA 0.401 4.741 4.340 -0.000 0.000 0.281 205 R C 1.229 177.396 176.300 -0.221 0.000 1.383 205 R CA 0.185 56.243 56.100 -0.070 0.000 1.563 205 R CB 0.326 30.622 30.300 -0.006 0.000 1.131 205 R HN 0.554 nan 8.270 nan 0.000 0.599 206 S N -0.142 115.310 115.700 -0.413 0.000 2.469 206 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 206 S C 1.160 175.393 174.600 -0.612 0.000 0.998 206 S CA 1.299 58.924 58.200 -0.958 0.000 0.957 206 S CB -0.042 62.835 63.200 -0.538 0.000 0.764 206 S HN 0.452 nan 8.310 nan 0.000 0.514 207 D N 1.733 121.969 120.400 -0.273 0.000 2.317 207 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 207 D C 1.421 177.692 176.300 -0.048 0.000 0.966 207 D CA 0.397 54.322 54.000 -0.125 0.000 0.876 207 D CB -0.454 40.304 40.800 -0.070 0.000 0.927 207 D HN 0.499 nan 8.370 nan 0.000 0.519 208 L N -0.204 121.002 121.223 -0.028 0.000 2.667 208 L HA 0.183 4.523 4.340 -0.000 0.000 0.232 208 L C 1.455 178.458 176.870 0.221 0.000 1.138 208 L CA -0.221 54.670 54.840 0.085 0.000 0.921 208 L CB -0.174 41.931 42.059 0.077 0.000 1.180 208 L HN -0.071 nan 8.230 nan 0.000 0.487 209 H N 0.222 119.348 119.070 0.095 0.000 2.387 209 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 209 H C 1.492 176.889 175.328 0.116 0.000 1.090 209 H CA 0.455 56.586 56.048 0.139 0.000 1.332 209 H CB -0.067 29.781 29.762 0.143 0.000 1.386 209 H HN 0.125 nan 8.280 nan 0.000 0.516 210 M N -1.161 118.574 119.600 0.225 0.000 7.319 210 M HA -0.364 4.116 4.480 -0.000 0.000 0.097 210 M C 1.454 177.842 176.300 0.147 0.000 0.480 210 M CA 1.844 57.245 55.300 0.168 0.000 1.311 210 M CB -0.484 32.225 32.600 0.181 0.000 0.421 210 M HN 0.156 nan 8.290 nan 0.000 0.169 211 E N -0.150 120.128 120.200 0.130 0.000 2.371 211 E HA 0.288 4.638 4.350 -0.000 0.000 0.194 211 E C 0.272 176.912 176.600 0.067 0.000 1.012 211 E CA 0.943 57.399 56.400 0.095 0.000 0.860 211 E CB 0.297 30.050 29.700 0.089 0.000 0.811 211 E HN 0.369 nan 8.360 nan 0.000 0.502 212 M N 0.209 119.856 119.600 0.079 0.000 2.465 212 M HA 0.315 4.795 4.480 -0.000 0.000 0.284 212 M C -1.819 174.465 176.300 -0.027 0.000 1.212 212 M CA -0.961 54.328 55.300 -0.019 0.000 0.910 212 M CB 1.837 34.380 32.600 -0.094 0.000 1.725 212 M HN -0.121 nan 8.290 nan 0.000 0.477 213 V N 1.328 121.140 119.914 -0.170 0.000 2.715 213 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 213 V C -0.660 175.261 176.094 -0.288 0.000 1.054 213 V CA -0.745 61.413 62.300 -0.235 0.000 0.928 213 V CB 1.816 33.315 31.823 -0.540 0.000 1.007 213 V HN 1.031 nan 8.190 nan 0.000 0.437 214 R N 2.950 123.340 120.500 -0.184 0.000 2.868 214 R HA 0.455 4.795 4.340 -0.000 0.000 0.289 214 R C -2.787 173.488 176.300 -0.041 0.000 1.443 214 R CA -1.681 54.346 56.100 -0.122 0.000 1.651 214 R CB 0.961 31.233 30.300 -0.047 0.000 1.242 214 R HN 0.624 nan 8.270 nan 0.000 0.621 215 P HA 0.266 nan 4.420 nan 0.000 0.284 215 P C -0.212 177.204 177.300 0.193 0.000 1.253 215 P CA -0.169 62.948 63.100 0.028 0.000 0.800 215 P CB 1.983 33.576 31.700 -0.179 0.000 0.961 216 G N 1.731 110.640 108.800 0.181 0.000 2.531 216 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.210 216 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.210 216 G C 1.159 176.010 174.900 -0.082 0.000 1.547 216 G CA -0.067 45.079 45.100 0.076 0.000 0.740 216 G HN 0.462 nan 8.290 nan 0.000 0.611 217 L N 1.186 122.413 121.223 0.006 0.000 2.011 217 L HA -0.286 4.054 4.340 -0.000 0.000 0.225 217 L C 3.154 179.994 176.870 -0.050 0.000 1.084 217 L CA 2.657 57.481 54.840 -0.027 0.000 0.791 217 L CB -0.566 41.401 42.059 -0.153 0.000 0.898 217 L HN 0.324 nan 8.230 nan 0.000 0.440 218 A N -0.701 122.059 122.820 -0.100 0.000 1.948 218 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 218 A C 1.925 179.320 177.584 -0.316 0.000 1.177 218 A CA 1.964 53.886 52.037 -0.192 0.000 0.636 218 A CB -1.027 17.831 19.000 -0.236 0.000 0.815 218 A HN 0.504 nan 8.150 nan 0.000 0.449 219 F N -1.712 117.950 119.950 -0.481 0.000 2.250 219 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 219 F C 1.546 176.934 175.800 -0.686 0.000 1.077 219 F CA 1.274 58.889 58.000 -0.640 0.000 1.348 219 F CB -0.379 38.081 39.000 -0.899 0.000 1.040 219 F HN 0.343 nan 8.300 nan 0.000 0.509 220 Y N -0.566 119.675 120.300 -0.098 0.000 2.461 220 Y HA 0.352 4.902 4.550 -0.000 0.000 0.277 220 Y C 1.809 177.691 175.900 -0.029 0.000 1.182 220 Y CA -0.018 57.974 58.100 -0.180 0.000 1.276 220 Y CB -0.353 37.846 38.460 -0.435 0.000 1.087 220 Y HN 0.092 nan 8.280 nan 0.000 0.519 221 G N 0.009 108.825 108.800 0.027 0.000 2.143 221 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 221 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 221 G C -0.411 174.532 174.900 0.072 0.000 0.981 221 G CA -0.181 44.956 45.100 0.061 0.000 0.665 221 G HN 0.134 nan 8.290 nan 0.000 0.528 222 L N 1.032 122.288 121.223 0.055 0.000 2.307 222 L HA 0.564 4.904 4.340 -0.000 0.000 0.282 222 L C 0.317 177.192 176.870 0.009 0.000 1.051 222 L CA -0.938 53.925 54.840 0.038 0.000 0.804 222 L CB 1.441 43.507 42.059 0.012 0.000 1.197 222 L HN 0.075 nan 8.230 nan 0.000 0.431 223 E N 4.092 124.317 120.200 0.041 0.000 2.229 223 E HA 0.227 4.577 4.350 -0.000 0.000 0.283 223 E C -1.720 174.915 176.600 0.058 0.000 1.030 223 E CA -1.498 54.940 56.400 0.063 0.000 0.836 223 E CB 1.366 31.135 29.700 0.115 0.000 1.068 223 E HN 0.369 nan 8.360 nan 0.000 0.401 224 P HA -0.043 nan 4.420 nan 0.000 0.217 224 P C 0.206 177.581 177.300 0.126 0.000 1.154 224 P CA 0.514 63.689 63.100 0.125 0.000 0.841 224 P CB 0.438 32.225 31.700 0.144 0.000 0.790 225 V N 0.907 120.887 119.914 0.110 0.000 2.304 225 V HA 0.428 4.548 4.120 -0.000 0.000 0.269 225 V C 0.465 176.614 176.094 0.092 0.000 1.036 225 V CA -1.226 61.134 62.300 0.099 0.000 0.840 225 V CB 0.090 31.974 31.823 0.102 0.000 1.036 225 V HN 0.041 nan 8.190 nan 0.000 0.466 226 A N 4.045 126.909 122.820 0.074 0.000 2.752 226 A HA 0.538 4.858 4.320 -0.000 0.000 0.292 226 A C 1.301 178.913 177.584 0.046 0.000 1.597 226 A CA 0.832 52.906 52.037 0.060 0.000 1.241 226 A CB -0.589 18.442 19.000 0.051 0.000 1.061 226 A HN 1.184 nan 8.150 nan 0.000 0.576 227 G N 0.762 109.589 108.800 0.044 0.000 3.755 227 G HA2 0.375 4.335 3.960 -0.000 0.000 0.180 227 G HA3 0.375 4.335 3.960 -0.000 0.000 0.180 227 G C -0.380 174.523 174.900 0.005 0.000 1.374 227 G CA 0.668 45.783 45.100 0.024 0.000 0.860 227 G HN 0.886 nan 8.290 nan 0.000 0.743 228 L N 0.475 121.697 121.223 -0.002 0.000 2.600 228 L HA 0.833 5.173 4.340 -0.000 0.000 0.257 228 L C -1.672 175.142 176.870 -0.093 0.000 1.048 228 L CA -0.893 53.907 54.840 -0.065 0.000 0.869 228 L CB 1.970 43.955 42.059 -0.124 0.000 1.482 228 L HN 0.112 nan 8.230 nan 0.000 0.408 229 E N -0.354 119.754 120.200 -0.153 0.000 2.239 229 E HA 0.535 4.885 4.350 -0.000 0.000 0.261 229 E C -0.885 175.506 176.600 -0.348 0.000 1.016 229 E CA -0.099 56.232 56.400 -0.115 0.000 0.882 229 E CB 0.883 30.561 29.700 -0.037 0.000 1.190 229 E HN 0.601 nan 8.360 nan 0.000 0.415 230 H N -0.554 118.516 119.070 0.000 0.000 3.367 230 H HA 0.351 4.907 4.556 -0.000 0.000 0.257 230 H C 0.327 175.654 175.328 -0.002 0.000 1.201 230 H CA 0.164 56.202 56.048 -0.016 0.000 1.102 230 H CB 1.299 31.040 29.762 -0.034 0.000 1.656 230 H HN 0.696 nan 8.280 nan 0.000 0.662 231 G N 0.977 109.839 108.800 0.104 0.000 2.137 231 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 231 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 231 G C -0.339 174.687 174.900 0.210 0.000 1.002 231 G CA -0.153 45.024 45.100 0.129 0.000 0.702 231 G HN 0.089 nan 8.290 nan 0.000 0.515 232 L N -0.427 120.887 121.223 0.152 0.000 2.456 232 L HA 0.766 5.106 4.340 -0.000 0.000 0.257 232 L C 0.522 177.485 176.870 0.156 0.000 1.162 232 L CA -0.439 54.489 54.840 0.146 0.000 0.808 232 L CB 1.147 43.247 42.059 0.068 0.000 1.136 232 L HN 0.151 nan 8.230 nan 0.000 0.466 233 K N 2.031 122.533 120.400 0.170 0.000 2.535 233 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 233 K C -2.635 174.033 176.600 0.114 0.000 0.953 233 K CA -2.076 54.273 56.287 0.103 0.000 0.863 233 K CB 1.433 33.956 32.500 0.039 0.000 1.111 233 K HN 0.128 nan 8.250 nan 0.000 0.431 234 P HA -0.024 nan 4.420 nan 0.000 0.264 234 P C -0.563 176.848 177.300 0.184 0.000 1.183 234 P CA 0.230 63.428 63.100 0.163 0.000 0.763 234 P CB 1.164 32.965 31.700 0.168 0.000 0.807 235 A N 3.679 126.653 122.820 0.257 0.000 2.197 235 A HA 0.176 4.496 4.320 -0.000 0.000 0.210 235 A C 0.796 178.556 177.584 0.294 0.000 1.180 235 A CA 0.519 52.725 52.037 0.281 0.000 0.846 235 A CB -0.254 18.946 19.000 0.333 0.000 0.884 235 A HN 0.549 nan 8.150 nan 0.000 0.487 236 M N 0.635 120.424 119.600 0.315 0.000 2.456 236 M HA 0.502 4.982 4.480 -0.000 0.000 0.324 236 M C -1.599 174.770 176.300 0.114 0.000 1.124 236 M CA -0.016 55.386 55.300 0.170 0.000 0.959 236 M CB 2.017 34.656 32.600 0.064 0.000 1.692 236 M HN 0.040 nan 8.290 nan 0.000 0.444 237 T N 3.538 118.056 114.554 -0.060 0.000 2.881 237 T HA 0.403 4.753 4.350 -0.000 0.000 0.290 237 T C -2.022 172.502 174.700 -0.292 0.000 1.000 237 T CA -0.287 61.702 62.100 -0.186 0.000 0.978 237 T CB 1.019 69.838 68.868 -0.082 0.000 0.997 237 T HN 0.674 nan 8.240 nan 0.000 0.443 238 W N 5.170 125.955 121.300 -0.858 0.000 2.417 238 W HA 0.574 5.234 4.660 -0.000 0.000 0.315 238 W C -0.423 175.828 176.519 -0.447 0.000 1.045 238 W CA -1.391 55.535 57.345 -0.698 0.000 1.221 238 W CB 0.497 29.351 29.460 -1.011 0.000 1.309 238 W HN 0.799 nan 8.180 nan 0.000 0.453 239 E N 4.178 124.238 120.200 -0.234 0.000 2.413 239 E HA 0.864 5.214 4.350 -0.000 0.000 0.277 239 E C -1.647 174.795 176.600 -0.263 0.000 0.958 239 E CA -1.152 55.085 56.400 -0.271 0.000 0.779 239 E CB 1.846 31.450 29.700 -0.159 0.000 1.278 239 E HN 0.353 nan 8.360 nan 0.000 0.456 240 A N 1.570 124.245 122.820 -0.242 0.000 2.479 240 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 240 A C -1.202 176.289 177.584 -0.154 0.000 1.121 240 A CA -0.994 50.921 52.037 -0.204 0.000 0.743 240 A CB 1.659 20.506 19.000 -0.256 0.000 1.323 240 A HN 0.486 nan 8.150 nan 0.000 0.415 241 K N 0.937 121.255 120.400 -0.136 0.000 2.235 241 K HA 0.481 4.801 4.320 -0.000 0.000 0.266 241 K C -0.888 175.631 176.600 -0.136 0.000 0.980 241 K CA -0.675 55.541 56.287 -0.117 0.000 0.849 241 K CB 1.980 34.425 32.500 -0.091 0.000 1.098 241 K HN 0.434 nan 8.250 nan 0.000 0.445 242 V N 3.018 122.848 119.914 -0.138 0.000 2.557 242 V HA -0.133 3.987 4.120 -0.000 0.000 0.301 242 V C 1.629 177.647 176.094 -0.127 0.000 1.026 242 V CA 0.706 62.914 62.300 -0.153 0.000 1.137 242 V CB 0.831 32.564 31.823 -0.150 0.000 0.917 242 V HN 1.002 nan 8.190 nan 0.000 0.484 243 S N 3.623 119.245 115.700 -0.131 0.000 2.439 243 S HA 0.189 4.659 4.470 -0.000 0.000 0.224 243 S C 0.340 174.889 174.600 -0.084 0.000 1.029 243 S CA 0.380 58.520 58.200 -0.101 0.000 0.946 243 S CB 0.614 63.753 63.200 -0.100 0.000 0.797 243 S HN 0.600 nan 8.310 nan 0.000 0.504 244 V N 0.626 120.486 119.914 -0.090 0.000 3.098 244 V HA 0.542 4.662 4.120 -0.000 0.000 0.294 244 V C -1.943 174.111 176.094 -0.066 0.000 1.351 244 V CA -0.758 61.502 62.300 -0.067 0.000 0.999 244 V CB 2.312 34.106 31.823 -0.050 0.000 1.104 244 V HN 0.180 nan 8.190 nan 0.000 0.438 245 V N 5.019 124.905 119.914 -0.048 0.000 2.409 245 V HA 0.669 4.789 4.120 -0.000 0.000 0.291 245 V C -0.437 175.685 176.094 0.048 0.000 1.020 245 V CA -0.698 61.585 62.300 -0.029 0.000 0.848 245 V CB 1.810 33.581 31.823 -0.086 0.000 0.990 245 V HN 0.838 nan 8.190 nan 0.000 0.430 246 K N 3.500 123.958 120.400 0.097 0.000 2.324 246 K HA 0.467 4.787 4.320 -0.000 0.000 0.253 246 K C -0.548 176.161 176.600 0.181 0.000 0.932 246 K CA -0.504 55.854 56.287 0.119 0.000 0.799 246 K CB 1.889 34.414 32.500 0.042 0.000 1.154 246 K HN 0.712 nan 8.250 nan 0.000 0.425 247 Q N 4.503 124.365 119.800 0.104 0.000 2.288 247 Q HA 0.252 4.592 4.340 -0.000 0.000 0.258 247 Q C 0.365 176.247 176.000 -0.198 0.000 0.957 247 Q CA -0.064 55.592 55.803 -0.245 0.000 0.919 247 Q CB 0.601 29.162 28.738 -0.294 0.000 1.185 247 Q HN 0.822 nan 8.270 nan 0.000 0.408 248 I N -0.252 120.174 120.570 -0.241 0.000 4.032 248 I HA 0.370 4.540 4.170 -0.000 0.000 0.313 248 I C 0.307 176.336 176.117 -0.147 0.000 1.272 248 I CA -0.366 60.851 61.300 -0.138 0.000 1.307 248 I CB 0.429 38.381 38.000 -0.079 0.000 1.155 248 I HN 0.380 nan 8.210 nan 0.000 0.431 266 G N 0.452 109.071 108.800 -0.300 0.000 2.461 266 G HA2 0.791 4.751 3.960 -0.000 0.000 0.329 266 G HA3 0.791 4.751 3.960 -0.000 0.000 0.329 266 G C -0.807 173.808 174.900 -0.475 0.000 1.170 266 G CA -0.237 44.741 45.100 -0.202 0.000 0.935 266 G HN 0.086 nan 8.290 nan 0.000 0.492 267 F N -0.992 118.951 119.950 -0.013 0.000 2.613 267 F HA 0.605 5.132 4.527 -0.000 0.000 0.310 267 F C 0.180 175.964 175.800 -0.027 0.000 1.085 267 F CA -0.798 57.187 58.000 -0.026 0.000 0.945 267 F CB 2.583 41.558 39.000 -0.041 0.000 1.298 267 F HN 0.500 nan 8.300 nan 0.000 0.455 268 V N -0.496 119.514 119.914 0.160 0.000 3.074 268 V HA 1.026 5.146 4.120 -0.000 0.000 0.314 268 V C -1.115 174.996 176.094 0.028 0.000 1.117 268 V CA -1.133 61.208 62.300 0.069 0.000 1.014 268 V CB 1.464 33.310 31.823 0.038 0.000 1.057 268 V HN 1.093 nan 8.190 nan 0.000 0.438 269 A N 1.786 124.587 122.820 -0.031 0.000 2.393 269 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 269 A C -0.819 176.694 177.584 -0.119 0.000 1.050 269 A CA -0.702 51.283 52.037 -0.086 0.000 0.724 269 A CB 1.891 20.804 19.000 -0.146 0.000 1.248 269 A HN 1.333 nan 8.150 nan 0.000 0.424 270 V N 2.277 122.110 119.914 -0.135 0.000 2.432 270 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 270 V C -0.158 175.765 176.094 -0.285 0.000 1.043 270 V CA -0.362 61.828 62.300 -0.184 0.000 0.925 270 V CB 1.326 33.075 31.823 -0.123 0.000 0.985 270 V HN 0.601 nan 8.190 nan 0.000 0.466 271 V N 7.399 127.014 119.914 -0.497 0.000 2.357 271 V HA 0.308 4.428 4.120 -0.000 0.000 0.284 271 V C -2.125 173.662 176.094 -0.512 0.000 1.018 271 V CA -1.905 60.017 62.300 -0.629 0.000 0.841 271 V CB 1.831 32.956 31.823 -1.163 0.000 0.991 271 V HN 0.771 nan 8.190 nan 0.000 0.437 272 P HA 0.187 nan 4.420 nan 0.000 0.233 272 P C -0.331 176.896 177.300 -0.121 0.000 1.576 272 P CA 0.585 63.581 63.100 -0.173 0.000 0.962 272 P CB -0.067 31.553 31.700 -0.134 0.000 1.859 273 A N 0.474 123.244 122.820 -0.082 0.000 2.512 273 A HA 0.676 4.996 4.320 -0.000 0.000 0.294 273 A C -0.139 177.572 177.584 0.213 0.000 1.054 273 A CA -0.297 51.780 52.037 0.066 0.000 0.756 273 A CB 1.246 20.266 19.000 0.034 0.000 1.293 273 A HN 0.313 nan 8.150 nan 0.000 0.395 274 G N -0.301 108.580 108.800 0.134 0.000 3.211 274 G HA2 0.515 4.475 3.960 -0.000 0.000 0.262 274 G HA3 0.515 4.475 3.960 -0.000 0.000 0.262 274 G C 0.362 175.321 174.900 0.098 0.000 1.352 274 G CA 0.147 45.296 45.100 0.083 0.000 1.004 274 G HN 1.355 nan 8.290 nan 0.000 0.559 275 Y N -1.665 118.724 120.300 0.148 0.000 2.639 275 Y HA 0.364 4.914 4.550 -0.000 0.000 0.297 275 Y C 2.175 178.135 175.900 0.102 0.000 1.151 275 Y CA 0.783 58.952 58.100 0.115 0.000 1.335 275 Y CB -0.276 38.222 38.460 0.064 0.000 0.994 275 Y HN 0.292 nan 8.280 nan 0.000 0.548 276 A N 0.117 122.924 122.820 -0.020 0.000 2.218 276 A HA 0.033 4.353 4.320 -0.000 0.000 0.209 276 A C 1.251 178.888 177.584 0.088 0.000 1.168 276 A CA 0.761 52.830 52.037 0.052 0.000 0.804 276 A CB -0.190 18.781 19.000 -0.049 0.000 0.834 276 A HN 0.485 nan 8.150 nan 0.000 0.482 277 D N -1.582 118.900 120.400 0.137 0.000 2.433 277 D HA 0.274 4.914 4.640 -0.000 0.000 0.211 277 D C 1.214 177.697 176.300 0.305 0.000 1.114 277 D CA 1.002 55.130 54.000 0.213 0.000 0.837 277 D CB 0.857 41.809 40.800 0.254 0.000 0.984 277 D HN 0.517 nan 8.370 nan 0.000 0.505 278 G N 1.389 110.351 108.800 0.269 0.000 2.229 278 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.189 278 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.189 278 G C 0.165 175.291 174.900 0.376 0.000 1.000 278 G CA -0.155 45.088 45.100 0.238 0.000 0.663 278 G HN 0.147 nan 8.290 nan 0.000 0.493 279 M N 2.867 122.728 119.600 0.435 0.000 2.151 279 M HA 0.572 5.052 4.480 -0.000 0.000 0.349 279 M C -2.461 173.985 176.300 0.243 0.000 1.284 279 M CA -3.078 52.414 55.300 0.320 0.000 1.173 279 M CB 0.628 33.370 32.600 0.237 0.000 1.469 279 M HN -0.070 nan 8.290 nan 0.000 0.439 280 P HA 0.128 nan 4.420 nan 0.000 0.269 280 P C -0.030 177.328 177.300 0.097 0.000 1.209 280 P CA 0.076 63.241 63.100 0.108 0.000 0.776 280 P CB 0.555 32.292 31.700 0.062 0.000 0.876 281 R N 1.371 121.865 120.500 -0.010 0.000 2.120 281 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 281 R C 1.719 178.032 176.300 0.022 0.000 1.123 281 R CA 1.210 57.300 56.100 -0.017 0.000 0.975 281 R CB -0.433 29.741 30.300 -0.210 0.000 0.866 281 R HN 0.625 nan 8.270 nan 0.000 0.446 282 H N -0.111 118.982 119.070 0.039 0.000 2.545 282 H HA 0.067 4.623 4.556 -0.000 0.000 0.282 282 H C 1.731 177.089 175.328 0.050 0.000 1.020 282 H CA 0.935 57.001 56.048 0.030 0.000 1.243 282 H CB -0.069 29.695 29.762 0.004 0.000 1.377 282 H HN 0.249 nan 8.280 nan 0.000 0.581 283 A N 0.762 123.688 122.820 0.177 0.000 2.172 283 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 283 A C 1.440 179.207 177.584 0.305 0.000 1.154 283 A CA 0.045 52.190 52.037 0.180 0.000 0.701 283 A CB -0.499 18.540 19.000 0.066 0.000 0.789 283 A HN 0.457 nan 8.150 nan 0.000 0.465 284 Q N -0.332 119.600 119.800 0.221 0.000 2.269 284 Q HA 0.246 4.586 4.340 -0.000 0.000 0.300 284 Q C 1.142 177.206 176.000 0.107 0.000 1.070 284 Q CA 0.833 56.730 55.803 0.157 0.000 0.957 284 Q CB -0.109 28.705 28.738 0.127 0.000 1.131 284 Q HN 0.929 nan 8.270 nan 0.000 0.377 285 G N 3.928 112.750 108.800 0.036 0.000 2.196 285 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.268 285 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.268 285 G C 0.563 175.486 174.900 0.039 0.000 0.975 285 G CA 0.764 45.871 45.100 0.012 0.000 0.648 285 G HN 0.725 nan 8.290 nan 0.000 0.538 286 K N -0.968 119.503 120.400 0.119 0.000 2.353 286 K HA 0.428 4.748 4.320 -0.000 0.000 0.195 286 K C 0.602 177.343 176.600 0.235 0.000 1.031 286 K CA 0.692 57.066 56.287 0.145 0.000 1.079 286 K CB 0.339 32.920 32.500 0.136 0.000 0.857 286 K HN 0.694 nan 8.250 nan 0.000 0.535 287 F N -1.234 118.738 119.950 0.036 0.000 2.715 287 F HA 0.560 5.087 4.527 -0.000 0.000 0.318 287 F C -1.131 174.754 175.800 0.142 0.000 1.141 287 F CA -1.200 56.861 58.000 0.101 0.000 0.950 287 F CB 1.115 40.223 39.000 0.179 0.000 1.374 287 F HN -0.201 nan 8.300 nan 0.000 0.477 288 S N 0.625 116.460 115.700 0.226 0.000 2.618 288 S HA 0.848 5.318 4.470 -0.000 0.000 0.277 288 S C -1.040 173.820 174.600 0.434 0.000 1.138 288 S CA -0.264 58.030 58.200 0.157 0.000 0.844 288 S CB 1.362 64.669 63.200 0.179 0.000 1.127 288 S HN 1.655 nan 8.310 nan 0.000 0.474 289 V N -1.359 118.757 119.914 0.336 0.000 2.994 289 V HA 0.867 4.987 4.120 -0.000 0.000 0.318 289 V C -0.435 175.769 176.094 0.183 0.000 1.085 289 V CA -0.630 61.847 62.300 0.296 0.000 0.998 289 V CB 1.349 33.354 31.823 0.303 0.000 1.063 289 V HN 0.956 nan 8.190 nan 0.000 0.447 290 T N 4.033 118.623 114.554 0.059 0.000 2.758 290 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 290 T C -0.301 174.438 174.700 0.065 0.000 0.981 290 T CA 0.043 62.150 62.100 0.011 0.000 0.965 290 T CB 0.610 69.391 68.868 -0.145 0.000 0.927 290 T HN 0.617 nan 8.240 nan 0.000 0.448 291 I N 2.860 123.528 120.570 0.163 0.000 2.411 291 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 291 I C -0.353 175.829 176.117 0.109 0.000 1.012 291 I CA -0.626 60.755 61.300 0.134 0.000 1.119 291 I CB 1.425 39.514 38.000 0.149 0.000 1.261 291 I HN 0.600 nan 8.210 nan 0.000 0.448 292 D N 5.342 125.759 120.400 0.030 0.000 2.772 292 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 292 D C 1.136 177.422 176.300 -0.023 0.000 1.143 292 D CA 1.603 55.603 54.000 -0.000 0.000 0.700 292 D CB -0.857 39.944 40.800 0.002 0.000 1.076 292 D HN 1.150 nan 8.370 nan 0.000 0.430 293 G N -1.371 107.414 108.800 -0.025 0.000 2.205 293 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 293 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 293 G C 0.312 175.171 174.900 -0.068 0.000 0.980 293 G CA 0.557 45.628 45.100 -0.048 0.000 0.632 293 G HN 0.483 nan 8.290 nan 0.000 0.533 294 L N 0.795 121.977 121.223 -0.069 0.000 2.334 294 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 294 L C -0.685 176.055 176.870 -0.217 0.000 1.013 294 L CA -1.183 53.562 54.840 -0.157 0.000 0.816 294 L CB 1.511 43.428 42.059 -0.237 0.000 1.278 294 L HN -0.074 nan 8.230 nan 0.000 0.431 295 D N 1.263 121.511 120.400 -0.254 0.000 2.256 295 D HA 0.358 4.998 4.640 -0.000 0.000 0.250 295 D C -1.157 174.890 176.300 -0.423 0.000 1.093 295 D CA 0.396 54.292 54.000 -0.173 0.000 0.882 295 D CB 0.974 41.795 40.800 0.036 0.000 1.185 295 D HN 0.161 nan 8.370 nan 0.000 0.437 296 Y N 1.067 121.420 120.300 0.089 0.000 2.346 296 Y HA 0.298 4.848 4.550 -0.000 0.000 0.332 296 Y C -2.150 173.781 175.900 0.052 0.000 0.985 296 Y CA -2.396 55.747 58.100 0.071 0.000 1.112 296 Y CB 2.137 40.634 38.460 0.063 0.000 1.170 296 Y HN 0.134 nan 8.280 nan 0.000 0.447 297 P HA -0.037 nan 4.420 nan 0.000 0.267 297 P C -0.574 176.706 177.300 -0.033 0.000 1.205 297 P CA -0.240 62.870 63.100 0.017 0.000 0.765 297 P CB 0.699 32.412 31.700 0.022 0.000 0.828 298 Q N 3.392 123.037 119.800 -0.258 0.000 2.314 298 Q HA 0.321 4.661 4.340 -0.000 0.000 0.258 298 Q C -0.906 175.023 176.000 -0.118 0.000 0.954 298 Q CA -0.172 55.476 55.803 -0.258 0.000 0.890 298 Q CB 0.769 28.937 28.738 -0.949 0.000 1.210 298 Q HN 0.369 nan 8.270 nan 0.000 0.410 299 V N 0.112 120.033 119.914 0.010 0.000 3.007 299 V HA 0.942 5.062 4.120 -0.000 0.000 0.311 299 V C 0.157 176.289 176.094 0.063 0.000 1.120 299 V CA 0.129 62.445 62.300 0.026 0.000 0.980 299 V CB 1.085 32.929 31.823 0.035 0.000 1.033 299 V HN 1.106 nan 8.190 nan 0.000 0.429 300 G N 2.684 111.517 108.800 0.056 0.000 2.681 300 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 300 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 300 G C -0.376 174.581 174.900 0.094 0.000 1.353 300 G CA -0.065 45.077 45.100 0.070 0.000 0.872 300 G HN 1.144 nan 8.290 nan 0.000 0.557 301 R N -1.130 119.431 120.500 0.102 0.000 2.490 301 R HA 0.471 4.811 4.340 -0.000 0.000 0.278 301 R C 0.017 176.422 176.300 0.175 0.000 1.069 301 R CA -0.576 55.599 56.100 0.125 0.000 1.080 301 R CB 1.291 31.656 30.300 0.109 0.000 1.030 301 R HN 0.363 nan 8.270 nan 0.000 0.491 302 V N 3.848 123.888 119.914 0.210 0.000 2.368 302 V HA 0.094 4.214 4.120 -0.000 0.000 0.266 302 V C 0.431 176.723 176.094 0.329 0.000 1.045 302 V CA -0.420 62.050 62.300 0.283 0.000 0.899 302 V CB 0.703 32.699 31.823 0.289 0.000 1.006 302 V HN 0.869 nan 8.190 nan 0.000 0.470 303 C N 4.443 123.883 119.300 0.234 0.000 2.517 303 C HA 0.233 4.693 4.460 -0.000 0.000 0.357 303 C C 2.160 176.999 174.990 -0.253 0.000 1.485 303 C CA -0.372 58.740 59.018 0.157 0.000 2.148 303 C CB 0.919 28.705 27.740 0.077 0.000 2.019 303 C HN 0.984 nan 8.230 nan 0.000 0.576 304 M N 0.953 120.219 119.600 -0.557 0.000 2.159 304 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 304 M C 0.834 176.848 176.300 -0.477 0.000 1.063 304 M CA 1.978 56.642 55.300 -1.060 0.000 1.110 304 M CB -0.172 32.118 32.600 -0.517 0.000 1.374 304 M HN 0.679 nan 8.290 nan 0.000 0.411 305 D N -0.344 119.926 120.400 -0.218 0.000 2.433 305 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 305 D C 0.143 176.414 176.300 -0.048 0.000 1.114 305 D CA 0.171 54.108 54.000 -0.105 0.000 0.837 305 D CB 0.508 41.263 40.800 -0.075 0.000 0.984 305 D HN 0.586 nan 8.370 nan 0.000 0.505 306 Q N 0.131 119.924 119.800 -0.012 0.000 2.756 306 Q HA 0.438 4.778 4.340 -0.000 0.000 0.295 306 Q C -1.667 174.424 176.000 0.152 0.000 0.903 306 Q CA -1.033 54.776 55.803 0.009 0.000 0.768 306 Q CB 1.364 30.058 28.738 -0.075 0.000 1.472 306 Q HN -0.023 nan 8.270 nan 0.000 0.416 307 F N -1.471 118.501 119.950 0.036 0.000 2.664 307 F HA 0.882 5.409 4.527 -0.000 0.000 0.317 307 F C -1.629 174.191 175.800 0.034 0.000 1.108 307 F CA -1.146 56.894 58.000 0.068 0.000 0.957 307 F CB 1.405 40.494 39.000 0.149 0.000 1.365 307 F HN 0.336 nan 8.300 nan 0.000 0.475 308 V N 2.700 122.757 119.914 0.239 0.000 2.715 308 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 308 V C -0.026 176.169 176.094 0.168 0.000 1.054 308 V CA -0.860 61.492 62.300 0.086 0.000 0.928 308 V CB 1.747 33.609 31.823 0.064 0.000 1.007 308 V HN 0.851 nan 8.190 nan 0.000 0.437 309 I N 0.240 120.855 120.570 0.075 0.000 2.740 309 I HA 0.744 4.914 4.170 -0.000 0.000 0.303 309 I C -0.102 176.060 176.117 0.076 0.000 1.044 309 I CA -0.506 60.856 61.300 0.103 0.000 1.064 309 I CB 2.220 40.295 38.000 0.126 0.000 1.249 309 I HN 0.527 nan 8.210 nan 0.000 0.433 310 S N 4.111 119.875 115.700 0.107 0.000 2.475 310 S HA 0.508 4.978 4.470 -0.000 0.000 0.281 310 S C 0.435 175.148 174.600 0.189 0.000 1.198 310 S CA -0.671 57.597 58.200 0.115 0.000 1.063 310 S CB 0.618 63.877 63.200 0.097 0.000 0.972 310 S HN 0.699 nan 8.310 nan 0.000 0.486 311 L N 4.802 126.116 121.223 0.152 0.000 2.640 311 L HA 0.340 4.680 4.340 -0.000 0.000 0.230 311 L C 1.649 178.653 176.870 0.223 0.000 1.123 311 L CA 0.200 55.145 54.840 0.175 0.000 0.900 311 L CB -0.931 41.133 42.059 0.009 0.000 1.146 311 L HN 1.029 nan 8.230 nan 0.000 0.484 312 G N 2.234 111.140 108.800 0.176 0.000 2.574 312 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.286 312 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.286 312 G C 0.211 175.216 174.900 0.175 0.000 1.212 312 G CA 0.462 45.644 45.100 0.137 0.000 0.979 312 G HN 0.500 nan 8.290 nan 0.000 0.557 313 D N 0.914 121.402 120.400 0.146 0.000 2.319 313 D HA 0.084 4.724 4.640 -0.000 0.000 0.230 313 D C 0.952 177.370 176.300 0.198 0.000 1.094 313 D CA 0.604 54.730 54.000 0.211 0.000 0.856 313 D CB -0.754 40.114 40.800 0.114 0.000 0.915 313 D HN 0.983 nan 8.370 nan 0.000 0.517 314 N N 0.366 119.138 118.700 0.121 0.000 2.714 314 N HA -0.154 4.586 4.740 -0.000 0.000 0.253 314 N C -1.722 173.715 175.510 -0.121 0.000 1.024 314 N CA -0.207 52.823 53.050 -0.034 0.000 0.726 314 N CB -0.012 38.330 38.487 -0.242 0.000 0.908 314 N HN 0.163 nan 8.380 nan 0.000 0.542 315 P HA -0.150 nan 4.420 nan 0.000 0.218 315 P C 0.337 177.428 177.300 -0.347 0.000 1.146 315 P CA 1.219 64.124 63.100 -0.326 0.000 0.813 315 P CB 0.022 31.422 31.700 -0.501 0.000 0.778 316 H N -2.144 116.955 119.070 0.047 0.000 2.529 316 H HA 0.348 4.904 4.556 -0.000 0.000 0.277 316 H C 1.250 176.564 175.328 -0.024 0.000 1.004 316 H CA 0.527 56.594 56.048 0.032 0.000 1.167 316 H CB -0.389 29.431 29.762 0.096 0.000 1.445 316 H HN 0.086 nan 8.280 nan 0.000 0.554 317 G N 1.761 110.544 108.800 -0.029 0.000 2.338 317 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.296 317 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.296 317 G C 0.206 175.041 174.900 -0.107 0.000 1.040 317 G CA 0.336 45.376 45.100 -0.099 0.000 1.004 317 G HN 0.246 nan 8.290 nan 0.000 0.509 318 V N 0.070 119.899 119.914 -0.142 0.000 2.585 318 V HA 0.324 4.444 4.120 -0.000 0.000 0.296 318 V C 0.770 176.752 176.094 -0.185 0.000 1.035 318 V CA 0.528 62.726 62.300 -0.171 0.000 1.084 318 V CB 1.102 32.748 31.823 -0.295 0.000 0.953 318 V HN 0.590 nan 8.190 nan 0.000 0.483 319 E N 2.261 122.375 120.200 -0.144 0.000 2.359 319 E HA 0.712 5.062 4.350 -0.000 0.000 0.266 319 E C -0.357 176.174 176.600 -0.115 0.000 0.920 319 E CA -1.010 55.312 56.400 -0.130 0.000 0.788 319 E CB 1.851 31.490 29.700 -0.103 0.000 1.279 319 E HN 0.789 nan 8.360 nan 0.000 0.438 320 A N 0.434 123.194 122.820 -0.101 0.000 2.561 320 A HA 0.384 4.704 4.320 -0.000 0.000 0.234 320 A C 1.181 178.715 177.584 -0.083 0.000 1.055 320 A CA 1.114 53.096 52.037 -0.092 0.000 0.756 320 A CB -0.626 18.330 19.000 -0.075 0.000 0.986 320 A HN 0.888 nan 8.150 nan 0.000 0.505 321 G N 0.236 108.986 108.800 -0.084 0.000 2.234 321 G HA2 0.163 4.123 3.960 -0.000 0.000 0.235 321 G HA3 0.163 4.123 3.960 -0.000 0.000 0.235 321 G C 0.694 175.548 174.900 -0.076 0.000 0.997 321 G CA 0.481 45.536 45.100 -0.074 0.000 0.623 321 G HN 2.273 nan 8.290 nan 0.000 0.514 322 A N 0.398 123.166 122.820 -0.087 0.000 2.483 322 A HA 0.521 4.841 4.320 -0.000 0.000 0.238 322 A C 0.636 178.170 177.584 -0.083 0.000 1.070 322 A CA 1.171 53.159 52.037 -0.083 0.000 0.770 322 A CB 0.260 19.200 19.000 -0.100 0.000 1.008 322 A HN 0.831 nan 8.150 nan 0.000 0.497 323 K N 1.675 122.035 120.400 -0.067 0.000 2.285 323 K HA 0.481 4.801 4.320 -0.000 0.000 0.286 323 K C -0.334 176.228 176.600 -0.064 0.000 1.072 323 K CA 0.021 56.267 56.287 -0.069 0.000 0.913 323 K CB 0.463 32.928 32.500 -0.057 0.000 1.067 323 K HN 0.725 nan 8.250 nan 0.000 0.479 324 A N 4.639 127.410 122.820 -0.082 0.000 2.256 324 A HA 0.352 4.672 4.320 -0.000 0.000 0.317 324 A C -0.707 176.827 177.584 -0.084 0.000 1.318 324 A CA -0.776 51.227 52.037 -0.057 0.000 0.894 324 A CB 0.922 19.886 19.000 -0.059 0.000 1.165 324 A HN 0.519 nan 8.150 nan 0.000 0.525 325 V N 5.308 125.183 119.914 -0.065 0.000 2.432 325 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 325 V C 1.226 177.263 176.094 -0.095 0.000 1.046 325 V CA 0.101 62.337 62.300 -0.106 0.000 0.945 325 V CB 0.636 32.407 31.823 -0.086 0.000 0.992 325 V HN 0.915 nan 8.190 nan 0.000 0.471 326 I N 4.612 125.058 120.570 -0.207 0.000 2.277 326 I HA 0.082 4.252 4.170 -0.000 0.000 0.243 326 I C 0.537 176.547 176.117 -0.178 0.000 1.094 326 I CA 1.353 62.514 61.300 -0.232 0.000 1.393 326 I CB 0.113 37.799 38.000 -0.524 0.000 1.078 326 I HN 0.707 nan 8.210 nan 0.000 0.417 327 F N -0.221 119.617 119.950 -0.187 0.000 2.688 327 F HA 0.717 5.244 4.527 -0.000 0.000 0.308 327 F C -0.426 175.383 175.800 0.014 0.000 1.117 327 F CA -0.504 57.444 58.000 -0.086 0.000 0.976 327 F CB 0.468 39.366 39.000 -0.170 0.000 1.291 327 F HN 0.088 nan 8.300 nan 0.000 0.439 328 G N 1.491 110.468 108.800 0.295 0.000 2.337 328 G HA2 0.007 3.967 3.960 -0.000 0.000 0.197 328 G HA3 0.007 3.967 3.960 -0.000 0.000 0.197 328 G C -1.132 173.824 174.900 0.093 0.000 1.238 328 G CA -0.482 44.732 45.100 0.190 0.000 1.119 328 G HN 1.130 nan 8.290 nan 0.000 0.514 329 E N 1.380 121.612 120.200 0.053 0.000 2.585 329 E HA 0.213 4.563 4.350 -0.000 0.000 0.252 329 E C 0.656 177.258 176.600 0.004 0.000 0.981 329 E CA 0.813 57.232 56.400 0.031 0.000 0.943 329 E CB -0.114 29.598 29.700 0.019 0.000 0.923 329 E HN 0.559 nan 8.360 nan 0.000 0.486 330 N N 1.815 120.517 118.700 0.004 0.000 2.850 330 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 330 N C -0.191 175.293 175.510 -0.043 0.000 1.060 330 N CA 1.076 54.116 53.050 -0.017 0.000 0.825 330 N CB -1.360 37.113 38.487 -0.024 0.000 1.132 330 N HN 0.599 nan 8.380 nan 0.000 0.564 331 G N -1.530 107.248 108.800 -0.037 0.000 2.947 331 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 331 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 331 G C -1.121 173.748 174.900 -0.052 0.000 1.243 331 G CA -0.580 44.450 45.100 -0.118 0.000 0.802 331 G HN 0.176 nan 8.290 nan 0.000 0.560 332 H N 0.952 120.115 119.070 0.154 0.000 2.582 332 H HA 0.294 4.849 4.556 -0.000 0.000 0.345 332 H C -0.098 175.364 175.328 0.223 0.000 1.104 332 H CA -0.077 56.081 56.048 0.183 0.000 1.390 332 H CB 1.184 31.087 29.762 0.234 0.000 1.461 332 H HN 0.655 nan 8.280 nan 0.000 0.551 333 D N 0.455 121.043 120.400 0.312 0.000 2.371 333 D HA 0.165 4.805 4.640 -0.000 0.000 0.242 333 D C 1.244 177.694 176.300 0.250 0.000 1.218 333 D CA -0.193 53.964 54.000 0.263 0.000 0.945 333 D CB 0.611 41.520 40.800 0.182 0.000 1.137 333 D HN 0.434 nan 8.370 nan 0.000 0.464 334 A N 0.467 123.379 122.820 0.154 0.000 1.917 334 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 334 A C 2.153 179.740 177.584 0.005 0.000 1.182 334 A CA 2.286 54.263 52.037 -0.100 0.000 0.633 334 A CB -1.419 17.479 19.000 -0.171 0.000 0.819 334 A HN 0.686 nan 8.150 nan 0.000 0.448 335 T N -0.462 114.124 114.554 0.054 0.000 2.684 335 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 335 T C 1.701 176.438 174.700 0.062 0.000 1.036 335 T CA 1.798 63.929 62.100 0.052 0.000 1.148 335 T CB -0.448 68.457 68.868 0.062 0.000 0.863 335 T HN 0.697 nan 8.240 nan 0.000 0.436 336 D N 0.092 120.554 120.400 0.103 0.000 2.097 336 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 336 D C 1.778 178.145 176.300 0.111 0.000 0.989 336 D CA 0.946 54.999 54.000 0.088 0.000 0.827 336 D CB -0.327 40.540 40.800 0.112 0.000 0.966 336 D HN 0.402 nan 8.370 nan 0.000 0.456 337 F N 0.604 120.578 119.950 0.040 0.000 2.095 337 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 337 F C 2.189 177.976 175.800 -0.021 0.000 1.104 337 F CA 1.615 59.641 58.000 0.044 0.000 1.232 337 F CB -0.224 38.818 39.000 0.070 0.000 0.987 337 F HN 0.047 nan 8.300 nan 0.000 0.475 338 A N 0.186 122.946 122.820 -0.099 0.000 1.908 338 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 338 A C 2.066 179.556 177.584 -0.157 0.000 1.181 338 A CA 2.013 53.942 52.037 -0.179 0.000 0.627 338 A CB -0.922 18.040 19.000 -0.062 0.000 0.818 338 A HN 0.576 nan 8.150 nan 0.000 0.445 339 E N -0.670 119.481 120.200 -0.083 0.000 2.051 339 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 339 E C 2.341 178.889 176.600 -0.087 0.000 0.991 339 E CA 0.915 57.279 56.400 -0.062 0.000 0.799 339 E CB -0.220 29.464 29.700 -0.027 0.000 0.748 339 E HN 0.458 nan 8.360 nan 0.000 0.449 340 R N 0.210 120.647 120.500 -0.105 0.000 2.105 340 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 340 R C 1.639 177.861 176.300 -0.130 0.000 1.135 340 R CA 0.888 56.937 56.100 -0.086 0.000 0.967 340 R CB -0.153 30.128 30.300 -0.033 0.000 0.861 340 R HN 0.112 nan 8.270 nan 0.000 0.442 341 L N 0.606 121.665 121.223 -0.273 0.000 2.629 341 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 341 L C -0.158 176.623 176.870 -0.150 0.000 1.151 341 L CA 0.347 55.034 54.840 -0.255 0.000 0.924 341 L CB -0.361 41.413 42.059 -0.475 0.000 1.137 341 L HN 0.115 nan 8.230 nan 0.000 0.457 342 D N 0.119 120.451 120.400 -0.114 0.000 2.705 342 D HA -0.182 4.458 4.640 -0.000 0.000 0.240 342 D C 0.311 176.570 176.300 -0.067 0.000 1.137 342 D CA 1.149 55.105 54.000 -0.074 0.000 0.677 342 D CB -0.497 40.267 40.800 -0.059 0.000 1.049 342 D HN 0.526 nan 8.370 nan 0.000 0.427 343 T N -2.698 111.810 114.554 -0.076 0.000 2.598 343 T HA 0.740 5.090 4.350 -0.000 0.000 0.289 343 T C 0.499 175.186 174.700 -0.020 0.000 1.056 343 T CA -0.523 61.548 62.100 -0.049 0.000 1.088 343 T CB 1.055 69.887 68.868 -0.061 0.000 1.519 343 T HN 0.464 nan 8.240 nan 0.000 0.488 344 I N -0.502 120.080 120.570 0.021 0.000 2.797 344 I HA 0.503 4.673 4.170 -0.000 0.000 0.307 344 I C 1.374 177.554 176.117 0.105 0.000 1.033 344 I CA -1.376 59.977 61.300 0.089 0.000 1.071 344 I CB 2.070 40.167 38.000 0.161 0.000 1.255 344 I HN 0.954 nan 8.210 nan 0.000 0.445 345 N N 1.918 120.683 118.700 0.108 0.000 2.192 345 N HA -0.261 4.479 4.740 -0.000 0.000 0.188 345 N C 1.206 176.754 175.510 0.064 0.000 1.013 345 N CA 1.333 54.401 53.050 0.031 0.000 0.863 345 N CB -0.462 38.019 38.487 -0.008 0.000 0.990 345 N HN 0.711 nan 8.380 nan 0.000 0.430 346 Y N 1.364 121.705 120.300 0.068 0.000 2.151 346 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 346 Y C 2.741 178.646 175.900 0.008 0.000 1.166 346 Y CA 1.651 59.806 58.100 0.091 0.000 1.163 346 Y CB -0.396 38.112 38.460 0.079 0.000 0.974 346 Y HN 0.280 nan 8.280 nan 0.000 0.511 347 E N 0.284 120.579 120.200 0.158 0.000 2.107 347 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 347 E C 2.210 178.813 176.600 0.005 0.000 0.982 347 E CA 1.393 57.824 56.400 0.051 0.000 0.809 347 E CB -0.077 29.640 29.700 0.029 0.000 0.756 347 E HN 0.335 nan 8.360 nan 0.000 0.459 348 V N -0.063 119.840 119.914 -0.018 0.000 2.343 348 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 348 V C 2.447 178.480 176.094 -0.100 0.000 1.051 348 V CA 1.622 63.887 62.300 -0.058 0.000 1.036 348 V CB -1.203 30.537 31.823 -0.139 0.000 0.654 348 V HN 0.308 nan 8.190 nan 0.000 0.451 349 V N -2.322 117.546 119.914 -0.077 0.000 2.913 349 V HA -0.112 4.008 4.120 -0.000 0.000 0.260 349 V C 2.266 178.328 176.094 -0.054 0.000 1.098 349 V CA 1.753 64.057 62.300 0.007 0.000 1.121 349 V CB -1.766 30.134 31.823 0.128 0.000 0.714 349 V HN 0.592 nan 8.190 nan 0.000 0.487 350 C N -0.119 119.150 119.300 -0.052 0.000 2.594 350 C HA 0.240 4.700 4.460 -0.000 0.000 0.265 350 C C 2.790 177.708 174.990 -0.120 0.000 1.351 350 C CA -0.066 58.903 59.018 -0.081 0.000 1.744 350 C CB -1.039 26.663 27.740 -0.064 0.000 1.890 350 C HN 0.496 nan 8.230 nan 0.000 0.551 351 R N 1.273 121.688 120.500 -0.143 0.000 2.073 351 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 351 R C -1.680 174.391 176.300 -0.382 0.000 1.120 351 R CA 0.326 56.314 56.100 -0.187 0.000 0.967 351 R CB -2.237 28.005 30.300 -0.098 0.000 0.862 351 R HN 0.303 nan 8.270 nan 0.000 0.436 352 P HA -0.005 nan 4.420 nan 0.000 0.258 352 P C -0.040 177.039 177.300 -0.369 0.000 1.187 352 P CA 1.034 63.537 63.100 -0.995 0.000 0.767 352 P CB 0.669 31.557 31.700 -1.353 0.000 0.770 353 T N 1.364 115.831 114.554 -0.145 0.000 2.606 353 T HA 0.619 4.969 4.350 -0.000 0.000 0.289 353 T C 0.537 175.264 174.700 0.045 0.000 1.113 353 T CA 0.454 62.529 62.100 -0.042 0.000 1.106 353 T CB 0.457 69.305 68.868 -0.033 0.000 1.611 353 T HN 0.484 nan 8.240 nan 0.000 0.471 354 G N 1.562 110.385 108.800 0.039 0.000 2.596 354 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.304 354 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.304 354 G C 0.465 175.394 174.900 0.048 0.000 1.189 354 G CA 0.992 46.123 45.100 0.051 0.000 0.986 354 G HN 0.824 nan 8.290 nan 0.000 0.548 355 R N 1.659 122.194 120.500 0.059 0.000 2.339 355 R HA 0.262 4.602 4.340 -0.000 0.000 0.199 355 R C 1.328 177.665 176.300 0.062 0.000 1.018 355 R CA 0.928 57.056 56.100 0.046 0.000 1.036 355 R CB -0.662 29.657 30.300 0.033 0.000 0.899 355 R HN 0.499 nan 8.270 nan 0.000 0.473 356 T N 0.434 115.048 114.554 0.101 0.000 2.867 356 T HA 0.151 4.501 4.350 -0.000 0.000 0.297 356 T C -0.074 174.652 174.700 0.044 0.000 0.989 356 T CA 0.019 62.194 62.100 0.125 0.000 1.159 356 T CB 1.126 70.105 68.868 0.185 0.000 0.928 356 T HN -0.202 nan 8.240 nan 0.000 0.538 357 V N 4.891 124.821 119.914 0.026 0.000 2.398 357 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 357 V C 0.536 176.598 176.094 -0.054 0.000 1.026 357 V CA -0.913 61.380 62.300 -0.012 0.000 0.868 357 V CB 1.467 33.285 31.823 -0.010 0.000 0.982 357 V HN 0.718 nan 8.190 nan 0.000 0.443 358 R N 3.436 123.878 120.500 -0.097 0.000 2.340 358 R HA 0.662 5.002 4.340 -0.000 0.000 0.300 358 R C -0.345 175.779 176.300 -0.294 0.000 1.069 358 R CA -0.054 55.919 56.100 -0.213 0.000 0.984 358 R CB 0.883 31.038 30.300 -0.241 0.000 1.003 358 R HN 0.850 nan 8.270 nan 0.000 0.459 359 A N 4.451 127.053 122.820 -0.362 0.000 2.386 359 A HA 0.489 4.809 4.320 -0.000 0.000 0.311 359 A C -1.755 175.574 177.584 -0.425 0.000 1.068 359 A CA -0.644 51.212 52.037 -0.302 0.000 0.743 359 A CB 0.981 19.910 19.000 -0.117 0.000 1.258 359 A HN 0.713 nan 8.150 nan 0.000 0.429 360 Y N 0.771 121.087 120.300 0.027 0.000 2.330 360 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 360 Y C 0.507 176.427 175.900 0.033 0.000 1.036 360 Y CA -0.314 57.809 58.100 0.038 0.000 1.125 360 Y CB 1.796 40.281 38.460 0.042 0.000 1.194 360 Y HN 0.613 nan 8.280 nan 0.000 0.469 361 V N 0.000 120.015 119.914 0.169 0.000 2.409 361 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 361 V CA 0.000 62.364 62.300 0.106 0.000 1.235 361 V CB 0.000 31.858 31.823 0.059 0.000 1.184 361 V HN 0.000 nan 8.190 nan 0.000 0.556