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 3q45_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN 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 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 1 M CB 0.000 32.469 32.600 -0.218 0.000 1.302 2 I N 3.624 124.155 120.570 -0.064 0.000 2.634 2 I HA 0.300 4.471 4.170 0.002 0.000 0.284 2 I C 0.390 176.492 176.117 -0.024 0.000 1.124 2 I CA -0.241 61.035 61.300 -0.040 0.000 1.417 2 I CB 0.608 38.593 38.000 -0.026 0.000 1.396 2 I HN 0.775 nan 8.210 nan 0.000 0.571 3 I N 5.468 126.031 120.570 -0.013 0.000 2.352 3 I HA 0.065 4.237 4.170 0.002 0.000 0.290 3 I C 1.375 177.504 176.117 0.020 0.000 1.036 3 I CA -0.026 61.280 61.300 0.011 0.000 1.336 3 I CB 1.234 39.246 38.000 0.019 0.000 1.407 3 I HN 0.732 nan 8.210 nan 0.000 0.497 4 T N 1.727 116.303 114.554 0.037 0.000 3.042 4 T HA 0.116 4.467 4.350 0.002 0.000 0.245 4 T C 0.361 175.071 174.700 0.016 0.000 1.029 4 T CA -0.040 62.074 62.100 0.022 0.000 1.120 4 T CB 0.301 69.180 68.868 0.019 0.000 0.917 4 T HN 0.695 nan 8.240 nan 0.000 0.467 5 Q N -0.032 119.796 119.800 0.047 0.000 2.472 5 Q HA 0.672 5.014 4.340 0.002 0.000 0.281 5 Q C -1.898 174.166 176.000 0.107 0.000 0.997 5 Q CA -1.236 54.584 55.803 0.028 0.000 0.828 5 Q CB 2.381 31.078 28.738 -0.068 0.000 1.443 5 Q HN 0.208 nan 8.270 nan 0.000 0.390 6 V N 0.355 120.315 119.914 0.076 0.000 2.604 6 V HA 0.639 4.760 4.120 0.002 0.000 0.305 6 V C -1.363 174.737 176.094 0.011 0.000 1.043 6 V CA -0.207 62.143 62.300 0.083 0.000 0.888 6 V CB 1.974 33.865 31.823 0.114 0.000 0.995 6 V HN 0.945 nan 8.190 nan 0.000 0.429 7 E N 4.781 124.980 120.200 -0.001 0.000 2.191 7 E HA 0.675 5.026 4.350 0.002 0.000 0.274 7 E C -1.344 175.126 176.600 -0.217 0.000 0.948 7 E CA -0.604 55.708 56.400 -0.146 0.000 0.802 7 E CB 2.269 31.900 29.700 -0.115 0.000 1.137 7 E HN 0.714 nan 8.360 nan 0.000 0.397 8 L N 2.976 123.983 121.223 -0.360 0.000 2.362 8 L HA 0.511 4.852 4.340 0.002 0.000 0.271 8 L C -1.273 175.488 176.870 -0.181 0.000 1.002 8 L CA -0.701 53.999 54.840 -0.234 0.000 0.818 8 L CB 0.985 42.826 42.059 -0.363 0.000 1.298 8 L HN 0.529 nan 8.230 nan 0.000 0.420 9 Y N 0.879 121.289 120.300 0.183 0.000 2.442 9 Y HA 0.423 4.974 4.550 0.002 0.000 0.344 9 Y C -0.350 175.629 175.900 0.132 0.000 0.976 9 Y CA -1.042 57.155 58.100 0.161 0.000 1.040 9 Y CB 1.875 40.319 38.460 -0.027 0.000 1.228 9 Y HN 0.327 nan 8.280 nan 0.000 0.451 10 K N 1.635 122.086 120.400 0.086 0.000 2.285 10 K HA 0.329 4.650 4.320 0.002 0.000 0.286 10 K C -0.244 176.334 176.600 -0.037 0.000 1.072 10 K CA -0.334 55.909 56.287 -0.073 0.000 0.913 10 K CB 1.120 33.420 32.500 -0.334 0.000 1.067 10 K HN 0.505 nan 8.250 nan 0.000 0.479 11 S N 5.101 120.806 115.700 0.008 0.000 2.328 11 S HA 0.315 4.787 4.470 0.002 0.000 0.204 11 S C -2.584 172.042 174.600 0.044 0.000 1.475 11 S CA -1.560 56.665 58.200 0.042 0.000 1.148 11 S CB 0.352 63.608 63.200 0.095 0.000 1.077 11 S HN 0.325 nan 8.310 nan 0.000 0.479 12 P HA 0.325 nan 4.420 nan 0.000 0.298 12 P C -0.658 176.643 177.300 0.001 0.000 1.365 12 P CA -0.525 62.555 63.100 -0.033 0.000 0.835 12 P CB 1.435 33.064 31.700 -0.119 0.000 0.948 13 V N 3.881 123.763 119.914 -0.053 0.000 2.555 13 V HA 0.467 4.589 4.120 0.002 0.000 0.302 13 V C -0.128 175.901 176.094 -0.108 0.000 1.038 13 V CA -1.092 61.141 62.300 -0.111 0.000 0.887 13 V CB 1.715 33.368 31.823 -0.284 0.000 0.991 13 V HN 0.402 nan 8.190 nan 0.000 0.434 14 K N 5.489 125.892 120.400 0.005 0.000 2.270 14 K HA 0.486 4.808 4.320 0.002 0.000 0.276 14 K C -0.644 175.842 176.600 -0.190 0.000 1.023 14 K CA -0.526 55.680 56.287 -0.135 0.000 0.955 14 K CB 0.790 33.230 32.500 -0.099 0.000 0.975 14 K HN 0.823 nan 8.250 nan 0.000 0.471 15 L N 4.466 125.564 121.223 -0.208 0.000 2.399 15 L HA 0.170 4.512 4.340 0.002 0.000 0.266 15 L C 1.363 178.213 176.870 -0.033 0.000 1.114 15 L CA -0.434 54.362 54.840 -0.074 0.000 0.804 15 L CB 1.053 43.098 42.059 -0.023 0.000 1.146 15 L HN 0.766 nan 8.230 nan 0.000 0.451 16 K N 0.599 121.019 120.400 0.032 0.000 1.973 16 K HA -0.051 4.271 4.320 0.002 0.000 0.212 16 K C 0.129 176.749 176.600 0.033 0.000 1.047 16 K CA 1.097 57.406 56.287 0.036 0.000 0.937 16 K CB 0.088 32.626 32.500 0.064 0.000 0.721 16 K HN 0.477 nan 8.250 nan 0.000 0.440 17 E N 0.911 121.149 120.200 0.063 0.000 2.202 17 E HA 0.256 4.607 4.350 0.002 0.000 0.272 17 E C -2.480 174.171 176.600 0.084 0.000 0.951 17 E CA -2.564 53.876 56.400 0.067 0.000 0.813 17 E CB 1.082 30.835 29.700 0.089 0.000 1.151 17 E HN 0.045 nan 8.360 nan 0.000 0.398 18 P HA 0.032 nan 4.420 nan 0.000 0.266 18 P C -0.542 176.860 177.300 0.170 0.000 1.195 18 P CA 0.022 63.177 63.100 0.091 0.000 0.768 18 P CB 0.235 31.965 31.700 0.049 0.000 0.838 19 F N 3.636 123.612 119.950 0.043 0.000 2.404 19 F HA 0.384 4.912 4.527 0.003 0.000 0.354 19 F C 0.097 175.943 175.800 0.076 0.000 1.122 19 F CA -0.509 57.530 58.000 0.065 0.000 1.080 19 F CB 1.134 40.190 39.000 0.094 0.000 1.131 19 F HN 0.116 nan 8.300 nan 0.000 0.471 20 K N 8.621 128.736 120.400 -0.474 0.000 2.463 20 K HA 0.559 4.881 4.320 0.002 0.000 0.255 20 K C -0.916 175.425 176.600 -0.432 0.000 0.942 20 K CA -0.663 55.435 56.287 -0.315 0.000 0.814 20 K CB 2.126 34.535 32.500 -0.152 0.000 1.122 20 K HN 0.706 nan 8.250 nan 0.000 0.425 21 I N -1.838 118.569 120.570 -0.273 0.000 3.206 21 I HA 0.371 4.542 4.170 0.002 0.000 0.313 21 I C 1.330 177.391 176.117 -0.094 0.000 1.103 21 I CA -0.856 60.322 61.300 -0.203 0.000 0.985 21 I CB 2.025 39.930 38.000 -0.158 0.000 1.240 21 I HN 0.536 nan 8.210 nan 0.000 0.464 22 S N 1.511 117.153 115.700 -0.096 0.000 2.440 22 S HA -0.074 4.397 4.470 0.002 0.000 0.238 22 S C 1.478 176.064 174.600 -0.023 0.000 1.010 22 S CA 0.975 59.131 58.200 -0.073 0.000 0.972 22 S CB -0.629 62.495 63.200 -0.126 0.000 0.774 22 S HN 0.710 nan 8.310 nan 0.000 0.501 23 L N 0.706 121.939 121.223 0.016 0.000 2.341 23 L HA 0.369 4.711 4.340 0.002 0.000 0.214 23 L C 1.401 178.315 176.870 0.073 0.000 1.115 23 L CA 0.457 55.339 54.840 0.070 0.000 0.820 23 L CB -0.207 41.945 42.059 0.156 0.000 0.944 23 L HN 0.658 nan 8.230 nan 0.000 0.452 24 G N -0.588 108.250 108.800 0.063 0.000 2.324 24 G HA2 0.265 4.226 3.960 0.002 0.000 0.293 24 G HA3 0.265 4.226 3.960 0.002 0.000 0.293 24 G C -1.721 173.203 174.900 0.040 0.000 1.297 24 G CA -0.796 44.329 45.100 0.043 0.000 0.853 24 G HN -0.139 nan 8.290 nan 0.000 0.535 25 I N 0.171 120.760 120.570 0.033 0.000 2.509 25 I HA 0.571 4.742 4.170 0.002 0.000 0.293 25 I C -0.690 175.472 176.117 0.075 0.000 1.020 25 I CA -0.791 60.535 61.300 0.043 0.000 1.088 25 I CB 1.961 39.975 38.000 0.023 0.000 1.267 25 I HN 0.287 nan 8.210 nan 0.000 0.430 26 L N 4.622 125.932 121.223 0.145 0.000 2.365 26 L HA 0.459 4.800 4.340 0.002 0.000 0.273 26 L C 0.933 177.874 176.870 0.120 0.000 1.000 26 L CA -0.247 54.686 54.840 0.155 0.000 0.819 26 L CB 2.043 44.263 42.059 0.268 0.000 1.284 26 L HN 0.704 nan 8.230 nan 0.000 0.418 27 T N -3.381 111.205 114.554 0.053 0.000 3.015 27 T HA 0.251 4.602 4.350 0.002 0.000 0.250 27 T C 0.604 175.115 174.700 -0.316 0.000 1.057 27 T CA 0.300 62.339 62.100 -0.102 0.000 1.066 27 T CB 0.008 68.802 68.868 -0.123 0.000 0.959 27 T HN 0.400 nan 8.240 nan 0.000 0.488 28 H N 0.329 119.402 119.070 0.004 0.000 2.821 28 H HA 0.681 5.238 4.556 0.002 0.000 0.373 28 H C -1.040 174.261 175.328 -0.045 0.000 1.165 28 H CA -0.935 55.083 56.048 -0.050 0.000 1.154 28 H CB 2.107 31.836 29.762 -0.055 0.000 1.765 28 H HN 0.294 nan 8.280 nan 0.000 0.549 29 A N 2.652 125.465 122.820 -0.012 0.000 2.391 29 A HA 0.171 4.492 4.320 0.002 0.000 0.316 29 A C -0.053 177.543 177.584 0.020 0.000 1.381 29 A CA -0.715 51.322 52.037 -0.000 0.000 0.998 29 A CB -0.390 18.538 19.000 -0.120 0.000 1.147 29 A HN 0.558 nan 8.150 nan 0.000 0.545 30 N N 3.456 122.190 118.700 0.057 0.000 2.767 30 N HA 0.128 4.869 4.740 0.002 0.000 0.238 30 N C -0.784 174.753 175.510 0.046 0.000 1.083 30 N CA -0.103 52.960 53.050 0.022 0.000 0.964 30 N CB 0.664 39.144 38.487 -0.012 0.000 1.252 30 N HN 0.579 nan 8.380 nan 0.000 0.512 31 N N 0.098 118.839 118.700 0.068 0.000 2.476 31 N HA 0.406 5.147 4.740 0.002 0.000 0.276 31 N C -0.264 175.298 175.510 0.087 0.000 1.204 31 N CA -0.410 52.699 53.050 0.097 0.000 0.974 31 N CB 1.537 40.117 38.487 0.155 0.000 1.204 31 N HN -0.027 nan 8.380 nan 0.000 0.543 32 V N 1.352 121.326 119.914 0.100 0.000 2.487 32 V HA 0.469 4.590 4.120 0.002 0.000 0.298 32 V C 0.033 176.202 176.094 0.125 0.000 1.028 32 V CA -0.682 61.697 62.300 0.131 0.000 0.860 32 V CB 1.371 33.280 31.823 0.143 0.000 0.991 32 V HN 0.457 nan 8.190 nan 0.000 0.427 33 I N 4.544 125.204 120.570 0.150 0.000 2.437 33 I HA 0.564 4.736 4.170 0.002 0.000 0.298 33 I C -0.664 175.548 176.117 0.160 0.000 0.984 33 I CA -0.824 60.559 61.300 0.139 0.000 1.214 33 I CB 2.005 39.997 38.000 -0.013 0.000 1.365 33 I HN 0.246 nan 8.210 nan 0.000 0.469 34 V N 6.410 126.356 119.914 0.055 0.000 2.531 34 V HA 0.477 4.599 4.120 0.002 0.000 0.301 34 V C -0.232 175.796 176.094 -0.110 0.000 1.034 34 V CA -0.707 61.505 62.300 -0.146 0.000 0.865 34 V CB 1.929 33.426 31.823 -0.543 0.000 0.995 34 V HN 0.654 nan 8.190 nan 0.000 0.424 35 R N 4.872 125.308 120.500 -0.106 0.000 2.409 35 R HA 0.611 4.952 4.340 0.002 0.000 0.313 35 R C -1.179 174.997 176.300 -0.206 0.000 0.953 35 R CA -0.544 55.409 56.100 -0.246 0.000 0.849 35 R CB 2.131 32.315 30.300 -0.193 0.000 1.171 35 R HN 0.609 nan 8.270 nan 0.000 0.458 36 I N 3.400 123.819 120.570 -0.251 0.000 2.331 36 I HA 0.240 4.411 4.170 0.002 0.000 0.292 36 I C -0.134 175.864 176.117 -0.198 0.000 0.998 36 I CA -0.689 60.535 61.300 -0.126 0.000 1.267 36 I CB 1.064 39.019 38.000 -0.074 0.000 1.386 36 I HN 0.410 nan 8.210 nan 0.000 0.476 37 H N 2.808 121.851 119.070 -0.045 0.000 2.457 37 H HA 0.409 4.966 4.556 0.001 0.000 0.335 37 H C 0.174 175.498 175.328 -0.007 0.000 1.115 37 H CA -0.374 55.660 56.048 -0.023 0.000 1.219 37 H CB 1.532 31.283 29.762 -0.018 0.000 1.471 37 H HN 0.598 nan 8.280 nan 0.000 0.491 38 T N -0.934 113.688 114.554 0.114 0.000 2.944 38 T HA 0.531 4.882 4.350 0.002 0.000 0.284 38 T C 1.442 176.188 174.700 0.077 0.000 1.010 38 T CA -0.414 61.724 62.100 0.064 0.000 1.025 38 T CB 1.616 70.489 68.868 0.009 0.000 1.079 38 T HN 0.603 nan 8.240 nan 0.000 0.516 39 A N 1.315 124.157 122.820 0.037 0.000 1.940 39 A HA -0.043 4.278 4.320 0.002 0.000 0.219 39 A C 2.440 180.055 177.584 0.053 0.000 1.176 39 A CA 2.017 54.074 52.037 0.034 0.000 0.631 39 A CB -1.473 17.533 19.000 0.011 0.000 0.814 39 A HN 1.231 nan 8.150 nan 0.000 0.446 40 S N -1.620 114.114 115.700 0.055 0.000 2.595 40 S HA 0.305 4.776 4.470 0.002 0.000 0.235 40 S C 1.433 176.151 174.600 0.198 0.000 0.974 40 S CA 1.098 59.360 58.200 0.103 0.000 0.942 40 S CB -0.601 62.631 63.200 0.054 0.000 0.766 40 S HN 1.984 nan 8.310 nan 0.000 0.536 41 G N 0.731 109.635 108.800 0.174 0.000 2.143 41 G HA2 -0.225 3.736 3.960 0.002 0.000 0.249 41 G HA3 -0.225 3.736 3.960 0.002 0.000 0.249 41 G C -0.050 174.948 174.900 0.162 0.000 0.981 41 G CA 0.103 45.300 45.100 0.163 0.000 0.665 41 G HN 0.708 nan 8.290 nan 0.000 0.528 42 H N -0.638 118.440 119.070 0.014 0.000 2.615 42 H HA 0.540 5.098 4.556 0.003 0.000 0.363 42 H C 0.301 175.575 175.328 -0.089 0.000 1.148 42 H CA 0.256 56.291 56.048 -0.021 0.000 1.401 42 H CB 1.199 30.948 29.762 -0.020 0.000 1.461 42 H HN 0.191 nan 8.280 nan 0.000 0.588 43 I N 1.224 121.761 120.570 -0.055 0.000 2.466 43 I HA 0.264 4.436 4.170 0.002 0.000 0.289 43 I C 0.349 176.351 176.117 -0.193 0.000 1.026 43 I CA -0.567 60.576 61.300 -0.262 0.000 1.078 43 I CB 2.157 39.921 38.000 -0.393 0.000 1.249 43 I HN 0.561 nan 8.210 nan 0.000 0.429 44 G N 5.073 113.729 108.800 -0.241 0.000 2.415 44 G HA2 0.609 4.570 3.960 0.002 0.000 0.327 44 G HA3 0.609 4.570 3.960 0.002 0.000 0.327 44 G C -1.557 173.214 174.900 -0.215 0.000 1.182 44 G CA -0.253 44.770 45.100 -0.130 0.000 0.924 44 G HN 0.387 nan 8.290 nan 0.000 0.470 45 Y N 0.415 120.696 120.300 -0.033 0.000 2.387 45 Y HA 0.639 5.190 4.550 0.002 0.000 0.336 45 Y C 0.860 176.761 175.900 0.002 0.000 1.067 45 Y CA -0.139 57.965 58.100 0.006 0.000 1.114 45 Y CB 2.667 41.151 38.460 0.041 0.000 1.208 45 Y HN 0.737 nan 8.280 nan 0.000 0.458 46 G N 1.663 110.555 108.800 0.153 0.000 2.659 46 G HA2 0.574 4.536 3.960 0.002 0.000 0.296 46 G HA3 0.574 4.536 3.960 0.002 0.000 0.296 46 G C -2.013 172.963 174.900 0.126 0.000 1.369 46 G CA -0.713 44.440 45.100 0.088 0.000 0.937 46 G HN 0.529 nan 8.290 nan 0.000 0.485 47 E N -1.066 119.202 120.200 0.114 0.000 2.367 47 E HA 0.660 5.011 4.350 0.002 0.000 0.273 47 E C -0.752 175.891 176.600 0.072 0.000 0.903 47 E CA -0.892 55.590 56.400 0.135 0.000 0.764 47 E CB 2.433 32.257 29.700 0.206 0.000 1.252 47 E HN 0.911 nan 8.360 nan 0.000 0.446 48 C N 0.489 119.830 119.300 0.069 0.000 3.173 48 C HA 0.806 5.267 4.460 0.002 0.000 0.310 48 C C -0.692 174.324 174.990 0.042 0.000 1.306 48 C CA -0.773 58.261 59.018 0.025 0.000 1.426 48 C CB 1.181 28.909 27.740 -0.021 0.000 1.800 48 C HN 0.511 nan 8.230 nan 0.000 0.470 49 S N 2.525 118.240 115.700 0.024 0.000 2.252 49 S HA 0.590 5.062 4.470 0.002 0.000 0.187 49 S C -2.782 171.831 174.600 0.022 0.000 1.587 49 S CA -0.631 57.625 58.200 0.093 0.000 1.215 49 S CB -0.036 63.301 63.200 0.228 0.000 1.085 49 S HN 0.734 nan 8.310 nan 0.000 0.466 50 P HA 0.143 nan 4.420 nan 0.000 0.264 50 P C -1.111 176.270 177.300 0.135 0.000 1.193 50 P CA 0.143 63.202 63.100 -0.070 0.000 0.763 50 P CB 0.036 31.706 31.700 -0.050 0.000 0.810 51 F N 3.863 123.900 119.950 0.144 0.000 2.430 51 F HA 0.322 4.850 4.527 0.002 0.000 0.362 51 F C 1.298 177.131 175.800 0.055 0.000 1.103 51 F CA -0.552 57.493 58.000 0.074 0.000 1.045 51 F CB 0.862 39.816 39.000 -0.075 0.000 1.276 51 F HN 0.249 nan 8.300 nan 0.000 0.444 52 M N 1.487 121.017 119.600 -0.115 0.000 2.082 52 M HA -0.182 4.299 4.480 0.002 0.000 0.258 52 M C 1.996 178.321 176.300 0.041 0.000 1.069 52 M CA 2.429 57.710 55.300 -0.032 0.000 1.102 52 M CB -0.387 32.161 32.600 -0.087 0.000 1.336 52 M HN 0.671 nan 8.290 nan 0.000 0.404 53 T N -2.123 112.463 114.554 0.053 0.000 3.160 53 T HA 0.150 4.501 4.350 0.002 0.000 0.257 53 T C 1.309 176.133 174.700 0.207 0.000 1.147 53 T CA 0.448 62.632 62.100 0.140 0.000 1.064 53 T CB -0.280 68.676 68.868 0.147 0.000 0.949 53 T HN 0.399 nan 8.240 nan 0.000 0.526 54 I N -1.165 119.547 120.570 0.238 0.000 4.193 54 I HA 0.199 4.370 4.170 0.002 0.000 0.287 54 I C 2.065 178.164 176.117 -0.031 0.000 1.175 54 I CA -0.120 61.235 61.300 0.093 0.000 1.320 54 I CB 0.106 38.146 38.000 0.067 0.000 1.523 54 I HN 0.150 nan 8.210 nan 0.000 0.450 55 H N 1.255 120.348 119.070 0.038 0.000 2.403 55 H HA 0.123 4.680 4.556 0.002 0.000 0.298 55 H C 1.470 176.799 175.328 0.001 0.000 1.059 55 H CA 1.124 57.151 56.048 -0.034 0.000 1.363 55 H CB 0.116 29.806 29.762 -0.120 0.000 1.410 55 H HN 0.458 nan 8.280 nan 0.000 0.528 56 G N 0.608 109.491 108.800 0.138 0.000 2.176 56 G HA2 -0.283 3.679 3.960 0.002 0.000 0.252 56 G HA3 -0.283 3.679 3.960 0.002 0.000 0.252 56 G C -0.304 174.639 174.900 0.071 0.000 1.024 56 G CA 0.485 45.638 45.100 0.088 0.000 0.755 56 G HN 0.494 nan 8.290 nan 0.000 0.507 57 E N -0.697 119.548 120.200 0.076 0.000 2.359 57 E HA 0.749 5.100 4.350 0.002 0.000 0.266 57 E C 0.029 176.636 176.600 0.011 0.000 0.920 57 E CA -0.343 56.072 56.400 0.025 0.000 0.788 57 E CB 2.028 31.715 29.700 -0.021 0.000 1.279 57 E HN 0.539 nan 8.360 nan 0.000 0.438 58 S N 0.086 115.784 115.700 -0.004 0.000 2.704 58 S HA 0.318 4.789 4.470 0.002 0.000 0.296 58 S C 0.707 175.303 174.600 -0.007 0.000 1.138 58 S CA -0.803 57.389 58.200 -0.012 0.000 0.875 58 S CB 1.293 64.482 63.200 -0.017 0.000 1.151 58 S HN 0.753 nan 8.310 nan 0.000 0.500 59 M N 0.761 120.355 119.600 -0.010 0.000 2.108 59 M HA -0.147 4.334 4.480 0.002 0.000 0.261 59 M C 0.880 177.193 176.300 0.020 0.000 1.066 59 M CA 2.125 57.427 55.300 0.003 0.000 1.107 59 M CB -0.617 31.967 32.600 -0.026 0.000 1.356 59 M HN 0.771 nan 8.290 nan 0.000 0.406 60 D N -0.001 120.395 120.400 -0.007 0.000 2.097 60 D HA -0.157 4.484 4.640 0.002 0.000 0.195 60 D C 2.045 178.375 176.300 0.049 0.000 0.989 60 D CA 2.343 56.347 54.000 0.007 0.000 0.827 60 D CB -0.696 40.093 40.800 -0.019 0.000 0.966 60 D HN 0.554 nan 8.370 nan 0.000 0.456 61 T N -0.577 113.991 114.554 0.023 0.000 2.746 61 T HA -0.048 4.303 4.350 0.002 0.000 0.267 61 T C 2.141 176.841 174.700 -0.001 0.000 1.039 61 T CA 1.706 63.812 62.100 0.011 0.000 1.142 61 T CB -0.432 68.442 68.868 0.009 0.000 0.866 61 T HN 0.088 nan 8.240 nan 0.000 0.444 62 A N 0.869 123.702 122.820 0.022 0.000 1.908 62 A HA 0.054 4.375 4.320 0.002 0.000 0.218 62 A C 2.070 179.684 177.584 0.049 0.000 1.181 62 A CA 1.534 53.586 52.037 0.024 0.000 0.627 62 A CB -1.271 17.750 19.000 0.034 0.000 0.818 62 A HN 0.530 nan 8.150 nan 0.000 0.445 63 F N 0.696 120.607 119.950 -0.066 0.000 2.216 63 F HA -0.129 4.399 4.527 0.002 0.000 0.300 63 F C 1.946 177.670 175.800 -0.127 0.000 1.085 63 F CA 1.355 59.312 58.000 -0.071 0.000 1.326 63 F CB 0.032 38.993 39.000 -0.065 0.000 1.027 63 F HN 0.182 nan 8.300 nan 0.000 0.497 64 I N -1.401 119.110 120.570 -0.099 0.000 2.270 64 I HA -0.165 4.006 4.170 0.002 0.000 0.239 64 I C 2.283 177.987 176.117 -0.688 0.000 1.080 64 I CA 0.881 61.986 61.300 -0.325 0.000 1.383 64 I CB -1.251 36.615 38.000 -0.223 0.000 1.097 64 I HN -0.136 nan 8.210 nan 0.000 0.420 65 V N 1.972 121.556 119.914 -0.550 0.000 2.392 65 V HA -0.217 3.904 4.120 0.002 0.000 0.249 65 V C 2.741 178.615 176.094 -0.367 0.000 1.059 65 V CA 2.146 64.111 62.300 -0.558 0.000 1.051 65 V CB -1.582 30.144 31.823 -0.162 0.000 0.658 65 V HN 0.583 nan 8.190 nan 0.000 0.455 66 G N -0.945 107.725 108.800 -0.218 0.000 2.450 66 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 66 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 66 G C 1.487 176.324 174.900 -0.106 0.000 1.130 66 G CA 0.851 45.929 45.100 -0.036 0.000 0.760 66 G HN 0.578 nan 8.290 nan 0.000 0.557 67 Q N -0.770 118.874 119.800 -0.261 0.000 2.083 67 Q HA -0.091 4.250 4.340 0.002 0.000 0.198 67 Q C 2.348 178.317 176.000 -0.051 0.000 0.969 67 Q CA 1.085 56.778 55.803 -0.184 0.000 0.838 67 Q CB -0.265 28.328 28.738 -0.242 0.000 0.900 67 Q HN 0.557 nan 8.270 nan 0.000 0.436 68 Y N 1.013 121.247 120.300 -0.111 0.000 2.114 68 Y HA -0.253 4.298 4.550 0.002 0.000 0.282 68 Y C 2.097 177.900 175.900 -0.163 0.000 1.165 68 Y CA 0.817 58.850 58.100 -0.112 0.000 1.148 68 Y CB -0.918 37.485 38.460 -0.095 0.000 0.972 68 Y HN 0.099 nan 8.280 nan 0.000 0.504 69 L N -0.906 120.249 121.223 -0.114 0.000 2.027 69 L HA -0.166 4.175 4.340 0.002 0.000 0.206 69 L C 2.731 179.382 176.870 -0.366 0.000 1.074 69 L CA 1.057 55.678 54.840 -0.366 0.000 0.745 69 L CB -1.037 40.551 42.059 -0.785 0.000 0.898 69 L HN 0.186 nan 8.230 nan 0.000 0.433 70 A N 0.439 123.104 122.820 -0.258 0.000 1.892 70 A HA -0.319 4.003 4.320 0.002 0.000 0.218 70 A C 2.308 179.885 177.584 -0.011 0.000 1.188 70 A CA 2.362 54.406 52.037 0.011 0.000 0.631 70 A CB -0.557 18.526 19.000 0.138 0.000 0.822 70 A HN 0.262 nan 8.150 nan 0.000 0.447 71 K N -0.781 119.607 120.400 -0.021 0.000 2.034 71 K HA -0.149 4.172 4.320 0.002 0.000 0.214 71 K C 1.927 178.512 176.600 -0.024 0.000 1.051 71 K CA 1.868 58.147 56.287 -0.012 0.000 0.931 71 K CB -0.757 31.745 32.500 0.003 0.000 0.715 71 K HN 0.414 nan 8.250 nan 0.000 0.446 72 G N -0.157 108.616 108.800 -0.045 0.000 2.471 72 G HA2 -0.159 3.802 3.960 0.002 0.000 0.219 72 G HA3 -0.159 3.802 3.960 0.002 0.000 0.219 72 G C 1.338 176.212 174.900 -0.044 0.000 1.125 72 G CA 0.609 45.679 45.100 -0.049 0.000 0.775 72 G HN 0.243 nan 8.290 nan 0.000 0.548 73 L N 0.670 121.867 121.223 -0.043 0.000 2.307 73 L HA 0.197 4.538 4.340 0.002 0.000 0.211 73 L C 0.602 177.474 176.870 0.004 0.000 1.099 73 L CA -0.322 54.509 54.840 -0.015 0.000 0.816 73 L CB -0.114 41.954 42.059 0.014 0.000 0.952 73 L HN 0.050 nan 8.230 nan 0.000 0.455 74 I N 1.451 122.025 120.570 0.007 0.000 2.742 74 I HA -0.031 4.140 4.170 0.002 0.000 0.287 74 I C 1.431 177.546 176.117 -0.004 0.000 1.186 74 I CA 1.325 62.629 61.300 0.007 0.000 1.417 74 I CB -0.449 37.553 38.000 0.003 0.000 1.377 74 I HN 0.415 nan 8.210 nan 0.000 0.556 75 G N 4.496 113.293 108.800 -0.004 0.000 2.195 75 G HA2 -0.225 3.736 3.960 0.002 0.000 0.224 75 G HA3 -0.225 3.736 3.960 0.002 0.000 0.224 75 G C 0.373 175.263 174.900 -0.017 0.000 0.990 75 G CA 0.198 45.291 45.100 -0.011 0.000 0.639 75 G HN 0.825 nan 8.290 nan 0.000 0.514 76 T N -1.315 113.229 114.554 -0.017 0.000 2.881 76 T HA 0.662 5.013 4.350 0.002 0.000 0.278 76 T C 0.464 175.143 174.700 -0.034 0.000 0.982 76 T CA 0.513 62.598 62.100 -0.024 0.000 0.989 76 T CB 1.888 70.742 68.868 -0.023 0.000 1.058 76 T HN 0.977 nan 8.240 nan 0.000 0.529 77 S N -0.095 115.577 115.700 -0.046 0.000 2.439 77 S HA 0.171 4.642 4.470 0.002 0.000 0.282 77 S C 1.588 176.142 174.600 -0.078 0.000 1.170 77 S CA -0.736 57.423 58.200 -0.069 0.000 1.054 77 S CB -0.827 62.328 63.200 -0.076 0.000 0.956 77 S HN 0.961 nan 8.310 nan 0.000 0.490 78 C N 5.365 124.610 119.300 -0.091 0.000 2.485 78 C HA 0.159 4.621 4.460 0.002 0.000 0.283 78 C C 1.802 176.714 174.990 -0.131 0.000 1.478 78 C CA -0.099 58.862 59.018 -0.094 0.000 1.741 78 C CB -1.935 25.750 27.740 -0.093 0.000 1.675 78 C HN 0.859 nan 8.230 nan 0.000 0.573 79 L N 0.336 121.472 121.223 -0.144 0.000 2.416 79 L HA 0.121 4.462 4.340 0.002 0.000 0.216 79 L C 0.738 177.549 176.870 -0.099 0.000 1.098 79 L CA 0.681 55.435 54.840 -0.143 0.000 0.840 79 L CB -0.429 41.523 42.059 -0.178 0.000 0.981 79 L HN 0.202 nan 8.230 nan 0.000 0.462 80 D N 1.215 121.565 120.400 -0.083 0.000 2.671 80 D HA 0.090 4.731 4.640 0.002 0.000 0.228 80 D C 1.547 177.807 176.300 -0.067 0.000 1.102 80 D CA 0.231 54.195 54.000 -0.061 0.000 1.044 80 D CB 0.268 41.041 40.800 -0.046 0.000 1.113 80 D HN 0.250 nan 8.370 nan 0.000 0.480 81 I N -0.213 120.295 120.570 -0.102 0.000 2.163 81 I HA -0.290 3.881 4.170 0.002 0.000 0.243 81 I C 2.265 178.348 176.117 -0.057 0.000 1.085 81 I CA 0.857 62.078 61.300 -0.132 0.000 1.347 81 I CB -0.127 37.683 38.000 -0.316 0.000 1.044 81 I HN 0.107 nan 8.210 nan 0.000 0.408 82 V N 0.391 120.286 119.914 -0.032 0.000 2.295 82 V HA -0.309 3.812 4.120 0.002 0.000 0.246 82 V C 2.713 178.806 176.094 -0.001 0.000 1.049 82 V CA 2.281 64.581 62.300 0.000 0.000 1.024 82 V CB -0.642 31.186 31.823 0.008 0.000 0.648 82 V HN 0.528 nan 8.190 nan 0.000 0.447 83 S N 0.674 116.368 115.700 -0.011 0.000 2.370 83 S HA -0.264 4.207 4.470 0.002 0.000 0.226 83 S C 1.868 176.460 174.600 -0.012 0.000 1.033 83 S CA 2.170 60.364 58.200 -0.010 0.000 1.011 83 S CB -0.501 62.689 63.200 -0.017 0.000 0.852 83 S HN 0.655 nan 8.310 nan 0.000 0.457 84 N N 1.005 119.694 118.700 -0.018 0.000 2.270 84 N HA 0.085 4.826 4.740 0.002 0.000 0.181 84 N C 1.898 177.402 175.510 -0.011 0.000 1.016 84 N CA 1.225 54.265 53.050 -0.018 0.000 0.870 84 N CB -0.688 37.789 38.487 -0.017 0.000 0.979 84 N HN 0.425 nan 8.380 nan 0.000 0.431 85 S N 0.809 116.512 115.700 0.004 0.000 2.383 85 S HA 0.007 4.478 4.470 0.002 0.000 0.227 85 S C 1.947 176.555 174.600 0.012 0.000 1.026 85 S CA 0.458 58.669 58.200 0.019 0.000 0.981 85 S CB -0.076 63.149 63.200 0.042 0.000 0.818 85 S HN 0.145 nan 8.310 nan 0.000 0.472 86 L N 1.035 122.265 121.223 0.012 0.000 2.056 86 L HA -0.001 4.340 4.340 0.002 0.000 0.207 86 L C 2.157 179.028 176.870 0.002 0.000 1.078 86 L CA 0.856 55.705 54.840 0.015 0.000 0.749 86 L CB -0.564 41.505 42.059 0.017 0.000 0.901 86 L HN 0.253 nan 8.230 nan 0.000 0.433 87 L N -0.725 120.492 121.223 -0.010 0.000 2.013 87 L HA -0.276 4.065 4.340 0.002 0.000 0.212 87 L C 2.361 179.211 176.870 -0.034 0.000 1.073 87 L CA 2.022 56.848 54.840 -0.023 0.000 0.753 87 L CB -0.537 41.504 42.059 -0.030 0.000 0.890 87 L HN 0.270 nan 8.230 nan 0.000 0.432 88 M N -1.182 118.390 119.600 -0.047 0.000 2.117 88 M HA -0.189 4.292 4.480 0.002 0.000 0.262 88 M C 1.839 178.119 176.300 -0.033 0.000 1.065 88 M CA 1.748 57.006 55.300 -0.070 0.000 1.114 88 M CB -0.701 31.839 32.600 -0.100 0.000 1.361 88 M HN 0.208 nan 8.290 nan 0.000 0.408 89 D N 0.863 121.257 120.400 -0.009 0.000 2.149 89 D HA -0.101 4.540 4.640 0.002 0.000 0.198 89 D C 1.949 178.269 176.300 0.032 0.000 0.990 89 D CA 1.585 55.595 54.000 0.017 0.000 0.839 89 D CB -0.175 40.646 40.800 0.035 0.000 0.948 89 D HN 0.351 nan 8.370 nan 0.000 0.460 90 A N 0.185 123.014 122.820 0.015 0.000 2.067 90 A HA -0.071 4.250 4.320 0.002 0.000 0.219 90 A C 2.281 179.864 177.584 -0.002 0.000 1.158 90 A CA 0.583 52.626 52.037 0.010 0.000 0.661 90 A CB -0.451 18.548 19.000 -0.001 0.000 0.801 90 A HN 0.206 nan 8.150 nan 0.000 0.452 91 I N -1.642 118.921 120.570 -0.012 0.000 2.400 91 I HA 0.183 4.354 4.170 0.002 0.000 0.248 91 I C 0.734 176.849 176.117 -0.004 0.000 1.109 91 I CA 0.942 62.227 61.300 -0.024 0.000 1.425 91 I CB 0.244 38.223 38.000 -0.035 0.000 1.094 91 I HN 0.300 nan 8.210 nan 0.000 0.425 92 I N -1.362 119.225 120.570 0.029 0.000 2.743 92 I HA 0.186 4.357 4.170 0.002 0.000 0.292 92 I C -1.279 174.900 176.117 0.103 0.000 1.343 92 I CA -0.786 60.556 61.300 0.070 0.000 1.038 92 I CB 2.173 40.228 38.000 0.092 0.000 1.311 92 I HN -0.127 nan 8.210 nan 0.000 0.426 93 Y N 6.975 127.280 120.300 0.008 0.000 2.314 93 Y HA 0.568 5.119 4.550 0.002 0.000 0.334 93 Y C 1.006 176.919 175.900 0.021 0.000 1.266 93 Y CA 1.543 59.649 58.100 0.010 0.000 1.391 93 Y CB 1.020 39.482 38.460 0.004 0.000 1.306 93 Y HN 0.911 nan 8.280 nan 0.000 0.558 94 G N 3.622 111.964 108.800 -0.764 0.000 2.596 94 G HA2 -0.403 3.558 3.960 0.002 0.000 0.295 94 G HA3 -0.403 3.558 3.960 0.002 0.000 0.295 94 G C 0.207 175.000 174.900 -0.179 0.000 1.240 94 G CA 0.352 45.154 45.100 -0.495 0.000 0.985 94 G HN 1.254 nan 8.290 nan 0.000 0.555 95 N N -0.604 118.044 118.700 -0.086 0.000 2.727 95 N HA -0.214 4.528 4.740 0.002 0.000 0.249 95 N C 1.471 176.951 175.510 -0.050 0.000 1.048 95 N CA 1.132 54.156 53.050 -0.043 0.000 0.714 95 N CB -0.954 37.522 38.487 -0.018 0.000 0.959 95 N HN 0.659 nan 8.380 nan 0.000 0.544 96 S N -0.290 115.381 115.700 -0.049 0.000 2.368 96 S HA -0.163 4.308 4.470 0.002 0.000 0.225 96 S C 2.149 176.728 174.600 -0.035 0.000 1.030 96 S CA 1.087 59.272 58.200 -0.024 0.000 0.999 96 S CB -0.102 63.103 63.200 0.007 0.000 0.844 96 S HN 0.740 nan 8.310 nan 0.000 0.459 97 C N 1.425 120.649 119.300 -0.127 0.000 2.359 97 C HA -0.152 4.309 4.460 0.002 0.000 0.277 97 C C 2.452 177.377 174.990 -0.109 0.000 1.192 97 C CA 1.226 60.079 59.018 -0.275 0.000 1.759 97 C CB -1.245 26.100 27.740 -0.658 0.000 2.038 97 C HN 0.572 nan 8.230 nan 0.000 0.448 98 I N 1.105 121.641 120.570 -0.057 0.000 2.226 98 I HA -0.148 4.024 4.170 0.002 0.000 0.245 98 I C 2.422 178.638 176.117 0.165 0.000 1.100 98 I CA 1.795 63.130 61.300 0.058 0.000 1.374 98 I CB -0.673 37.363 38.000 0.061 0.000 1.057 98 I HN 0.349 nan 8.210 nan 0.000 0.413 99 K N 0.201 120.656 120.400 0.091 0.000 2.074 99 K HA -0.209 4.112 4.320 0.002 0.000 0.209 99 K C 2.309 179.006 176.600 0.162 0.000 1.048 99 K CA 1.864 58.218 56.287 0.111 0.000 0.926 99 K CB -0.405 32.112 32.500 0.030 0.000 0.713 99 K HN 0.583 nan 8.250 nan 0.000 0.444 100 S N 0.820 116.581 115.700 0.102 0.000 2.383 100 S HA -0.178 4.293 4.470 0.002 0.000 0.229 100 S C 2.229 176.897 174.600 0.114 0.000 1.030 100 S CA 1.142 59.400 58.200 0.097 0.000 1.002 100 S CB -0.333 62.901 63.200 0.057 0.000 0.829 100 S HN 0.307 nan 8.310 nan 0.000 0.467 101 A N 1.032 123.915 122.820 0.106 0.000 1.877 101 A HA 0.096 4.417 4.320 0.002 0.000 0.216 101 A C 1.954 179.552 177.584 0.022 0.000 1.186 101 A CA 1.472 53.539 52.037 0.049 0.000 0.620 101 A CB -1.210 17.792 19.000 0.004 0.000 0.822 101 A HN 0.569 nan 8.150 nan 0.000 0.443 102 F N 0.029 119.999 119.950 0.034 0.000 2.095 102 F HA -0.209 4.319 4.527 0.003 0.000 0.298 102 F C 2.306 178.135 175.800 0.049 0.000 1.104 102 F CA 1.812 59.830 58.000 0.029 0.000 1.232 102 F CB -0.563 38.443 39.000 0.009 0.000 0.987 102 F HN 0.327 nan 8.300 nan 0.000 0.475 103 N N 0.811 119.661 118.700 0.251 0.000 2.043 103 N HA -0.201 4.540 4.740 0.002 0.000 0.193 103 N C 1.794 177.459 175.510 0.257 0.000 1.037 103 N CA 1.675 54.861 53.050 0.226 0.000 0.851 103 N CB -0.339 38.278 38.487 0.218 0.000 1.027 103 N HN 0.195 nan 8.380 nan 0.000 0.422 104 I N 0.295 120.979 120.570 0.190 0.000 2.118 104 I HA -0.324 3.847 4.170 0.002 0.000 0.241 104 I C 2.309 178.511 176.117 0.141 0.000 1.070 104 I CA 1.362 62.758 61.300 0.160 0.000 1.327 104 I CB -0.520 37.532 38.000 0.085 0.000 1.034 104 I HN 0.254 nan 8.210 nan 0.000 0.405 105 A N 0.757 123.623 122.820 0.078 0.000 1.940 105 A HA -0.178 4.144 4.320 0.002 0.000 0.219 105 A C 2.305 179.905 177.584 0.026 0.000 1.176 105 A CA 1.480 53.534 52.037 0.028 0.000 0.631 105 A CB -0.839 18.123 19.000 -0.062 0.000 0.814 105 A HN 0.409 nan 8.150 nan 0.000 0.446 106 L N -2.439 118.813 121.223 0.048 0.000 2.017 106 L HA -0.210 4.131 4.340 0.002 0.000 0.208 106 L C 2.563 179.391 176.870 -0.070 0.000 1.073 106 L CA 1.539 56.366 54.840 -0.022 0.000 0.745 106 L CB -0.676 41.361 42.059 -0.037 0.000 0.894 106 L HN 0.442 nan 8.230 nan 0.000 0.432 107 Y N 0.118 120.412 120.300 -0.010 0.000 2.224 107 Y HA -0.295 4.256 4.550 0.002 0.000 0.289 107 Y C 2.455 178.264 175.900 -0.151 0.000 1.146 107 Y CA 1.693 59.770 58.100 -0.037 0.000 1.182 107 Y CB -0.325 38.160 38.460 0.042 0.000 0.983 107 Y HN 0.264 nan 8.280 nan 0.000 0.524 108 D N -0.023 120.407 120.400 0.050 0.000 2.087 108 D HA -0.177 4.464 4.640 0.002 0.000 0.192 108 D C 2.080 178.331 176.300 -0.082 0.000 0.993 108 D CA 1.266 55.251 54.000 -0.025 0.000 0.828 108 D CB -0.243 40.571 40.800 0.022 0.000 0.968 108 D HN 0.088 nan 8.370 nan 0.000 0.448 109 L N 0.905 122.087 121.223 -0.069 0.000 2.013 109 L HA -0.112 4.229 4.340 0.002 0.000 0.212 109 L C 2.602 179.377 176.870 -0.159 0.000 1.073 109 L CA 1.854 56.648 54.840 -0.076 0.000 0.753 109 L CB -1.626 40.385 42.059 -0.081 0.000 0.890 109 L HN 0.109 nan 8.230 nan 0.000 0.432 110 A N -0.763 121.896 122.820 -0.268 0.000 1.883 110 A HA -0.185 4.137 4.320 0.002 0.000 0.217 110 A C 2.500 179.608 177.584 -0.793 0.000 1.186 110 A CA 2.132 53.898 52.037 -0.452 0.000 0.624 110 A CB -0.901 17.808 19.000 -0.484 0.000 0.822 110 A HN 0.422 nan 8.150 nan 0.000 0.444 111 A N -0.902 121.370 122.820 -0.914 0.000 1.877 111 A HA -0.232 4.089 4.320 0.002 0.000 0.216 111 A C 2.124 179.528 177.584 -0.300 0.000 1.186 111 A CA 1.752 53.338 52.037 -0.752 0.000 0.620 111 A CB -0.667 18.074 19.000 -0.432 0.000 0.822 111 A HN 0.655 nan 8.150 nan 0.000 0.443 112 Q N -1.595 118.106 119.800 -0.165 0.000 2.077 112 Q HA -0.290 4.052 4.340 0.002 0.000 0.206 112 Q C 2.081 178.096 176.000 0.025 0.000 0.989 112 Q CA 2.041 57.834 55.803 -0.016 0.000 0.853 112 Q CB -0.364 28.435 28.738 0.102 0.000 0.907 112 Q HN 0.927 nan 8.270 nan 0.000 0.418 113 H N -0.236 118.768 119.070 -0.111 0.000 2.387 113 H HA -0.049 4.508 4.556 0.002 0.000 0.299 113 H C 1.559 176.854 175.328 -0.055 0.000 1.090 113 H CA 1.679 57.667 56.048 -0.100 0.000 1.332 113 H CB 0.016 29.687 29.762 -0.151 0.000 1.386 113 H HN 0.262 nan 8.280 nan 0.000 0.516 114 A N -0.739 122.031 122.820 -0.084 0.000 2.178 114 A HA 0.287 4.608 4.320 0.002 0.000 0.211 114 A C 1.936 179.495 177.584 -0.043 0.000 1.157 114 A CA 0.777 52.791 52.037 -0.039 0.000 0.780 114 A CB -0.667 18.426 19.000 0.155 0.000 0.828 114 A HN 0.759 nan 8.150 nan 0.000 0.476 115 G N -1.155 107.610 108.800 -0.057 0.000 2.176 115 G HA2 -0.211 3.750 3.960 0.002 0.000 0.252 115 G HA3 -0.211 3.750 3.960 0.002 0.000 0.252 115 G C -0.080 174.802 174.900 -0.028 0.000 1.024 115 G CA 0.619 45.696 45.100 -0.038 0.000 0.755 115 G HN 0.487 nan 8.290 nan 0.000 0.507 116 L N 0.470 121.674 121.223 -0.031 0.000 2.341 116 L HA 0.617 4.958 4.340 0.002 0.000 0.267 116 L C -1.875 174.942 176.870 -0.088 0.000 1.009 116 L CA -2.779 52.036 54.840 -0.041 0.000 0.819 116 L CB 2.327 44.400 42.059 0.023 0.000 1.323 116 L HN -0.128 nan 8.230 nan 0.000 0.425 117 P HA 0.033 nan 4.420 nan 0.000 0.272 117 P C 0.795 177.965 177.300 -0.217 0.000 1.230 117 P CA -0.271 62.736 63.100 -0.155 0.000 0.788 117 P CB 1.264 32.868 31.700 -0.160 0.000 0.949 118 L N 2.230 123.252 121.223 -0.335 0.000 1.990 118 L HA -0.272 4.070 4.340 0.002 0.000 0.213 118 L C 2.754 179.641 176.870 0.029 0.000 1.072 118 L CA 2.160 56.842 54.840 -0.264 0.000 0.755 118 L CB -0.961 40.678 42.059 -0.700 0.000 0.889 118 L HN 0.433 nan 8.230 nan 0.000 0.432 119 Y N -0.622 119.850 120.300 0.288 0.000 2.139 119 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 119 Y C 2.302 178.299 175.900 0.163 0.000 1.179 119 Y CA 1.244 59.505 58.100 0.268 0.000 1.161 119 Y CB -1.356 37.273 38.460 0.282 0.000 0.970 119 Y HN 0.116 nan 8.280 nan 0.000 0.511 120 A N 0.259 122.790 122.820 -0.481 0.000 1.929 120 A HA -0.102 4.219 4.320 0.002 0.000 0.216 120 A C 2.163 179.739 177.584 -0.012 0.000 1.176 120 A CA 1.188 53.083 52.037 -0.236 0.000 0.628 120 A CB -1.430 17.338 19.000 -0.387 0.000 0.816 120 A HN 0.649 nan 8.150 nan 0.000 0.444 121 F N 0.446 120.327 119.950 -0.114 0.000 2.293 121 F HA -0.005 4.523 4.527 0.003 0.000 0.300 121 F C 1.454 177.272 175.800 0.030 0.000 1.086 121 F CA 1.181 59.166 58.000 -0.026 0.000 1.375 121 F CB -0.069 38.928 39.000 -0.005 0.000 1.045 121 F HN 0.112 nan 8.300 nan 0.000 0.516 122 L N -0.208 121.028 121.223 0.020 0.000 2.591 122 L HA 0.243 4.584 4.340 0.002 0.000 0.228 122 L C 1.619 178.463 176.870 -0.043 0.000 1.133 122 L CA 0.610 55.421 54.840 -0.048 0.000 0.880 122 L CB -0.827 41.254 42.059 0.037 0.000 1.033 122 L HN 0.381 nan 8.230 nan 0.000 0.450 123 G N 0.018 108.802 108.800 -0.026 0.000 2.132 123 G HA2 -0.204 3.757 3.960 0.002 0.000 0.234 123 G HA3 -0.204 3.757 3.960 0.002 0.000 0.234 123 G C 0.445 175.383 174.900 0.063 0.000 0.989 123 G CA -0.113 44.987 45.100 0.000 0.000 0.676 123 G HN 0.505 nan 8.290 nan 0.000 0.522 124 G N -0.476 108.406 108.800 0.136 0.000 2.535 124 G HA2 0.814 4.775 3.960 0.002 0.000 0.303 124 G HA3 0.814 4.775 3.960 0.002 0.000 0.303 124 G C -0.136 174.923 174.900 0.265 0.000 1.237 124 G CA -0.058 45.158 45.100 0.194 0.000 0.986 124 G HN 1.003 nan 8.290 nan 0.000 0.494 125 K N -0.657 119.865 120.400 0.203 0.000 2.568 125 K HA 0.330 4.651 4.320 0.002 0.000 0.273 125 K C -1.289 175.308 176.600 -0.006 0.000 0.951 125 K CA -0.972 55.419 56.287 0.174 0.000 0.854 125 K CB 2.073 34.642 32.500 0.114 0.000 1.424 125 K HN 0.317 nan 8.250 nan 0.000 0.427 126 K N 2.095 122.450 120.400 -0.076 0.000 2.155 126 K HA 0.033 4.354 4.320 0.002 0.000 0.240 126 K C -0.621 175.928 176.600 -0.084 0.000 1.193 126 K CA 0.034 56.215 56.287 -0.176 0.000 1.104 126 K CB -0.110 32.256 32.500 -0.224 0.000 1.558 126 K HN 0.574 nan 8.250 nan 0.000 0.313 127 D N 1.224 121.589 120.400 -0.059 0.000 2.538 127 D HA 0.021 4.662 4.640 0.002 0.000 0.231 127 D C -0.358 175.920 176.300 -0.037 0.000 1.229 127 D CA -0.404 53.575 54.000 -0.034 0.000 0.828 127 D CB 0.176 40.971 40.800 -0.010 0.000 1.035 127 D HN 0.316 nan 8.370 nan 0.000 0.495 128 K N -0.281 120.084 120.400 -0.059 0.000 2.597 128 K HA 0.443 4.765 4.320 0.002 0.000 0.282 128 K C -0.788 175.756 176.600 -0.094 0.000 0.975 128 K CA -1.145 55.111 56.287 -0.051 0.000 0.867 128 K CB 1.225 33.717 32.500 -0.013 0.000 1.465 128 K HN 0.044 nan 8.250 nan 0.000 0.417 129 I N -0.240 120.278 120.570 -0.087 0.000 2.342 129 I HA 0.433 4.604 4.170 0.002 0.000 0.291 129 I C -0.562 175.420 176.117 -0.225 0.000 1.010 129 I CA -0.827 60.394 61.300 -0.132 0.000 1.308 129 I CB 0.589 38.535 38.000 -0.090 0.000 1.400 129 I HN 0.483 nan 8.210 nan 0.000 0.488 130 I N 6.093 126.440 120.570 -0.372 0.000 2.312 130 I HA 0.262 4.433 4.170 0.002 0.000 0.291 130 I C -0.036 175.809 176.117 -0.453 0.000 1.031 130 I CA 0.004 60.853 61.300 -0.752 0.000 1.293 130 I CB 1.109 38.666 38.000 -0.737 0.000 1.403 130 I HN 0.711 nan 8.210 nan 0.000 0.484 131 Q N 5.076 124.681 119.800 -0.324 0.000 2.310 131 Q HA 0.336 4.677 4.340 0.002 0.000 0.270 131 Q C -0.725 175.306 176.000 0.050 0.000 1.025 131 Q CA -0.488 55.282 55.803 -0.056 0.000 0.772 131 Q CB 2.215 30.975 28.738 0.036 0.000 1.253 131 Q HN 0.628 nan 8.270 nan 0.000 0.450 132 T N 2.096 116.691 114.554 0.068 0.000 2.918 132 T HA 0.278 4.629 4.350 0.002 0.000 0.283 132 T C -0.316 174.478 174.700 0.156 0.000 1.001 132 T CA -0.494 61.650 62.100 0.072 0.000 1.041 132 T CB 0.649 69.585 68.868 0.115 0.000 1.028 132 T HN 0.772 nan 8.240 nan 0.000 0.511 133 D N 1.110 121.549 120.400 0.066 0.000 2.478 133 D HA 0.341 4.982 4.640 0.002 0.000 0.274 133 D C -0.958 175.302 176.300 -0.066 0.000 1.234 133 D CA -0.293 53.737 54.000 0.049 0.000 1.069 133 D CB 0.264 41.071 40.800 0.011 0.000 1.113 133 D HN 0.603 nan 8.370 nan 0.000 0.571 134 Y N -2.279 117.862 120.300 -0.266 0.000 2.562 134 Y HA 0.431 4.982 4.550 0.002 0.000 0.345 134 Y C -1.171 174.615 175.900 -0.189 0.000 1.045 134 Y CA -0.794 57.064 58.100 -0.404 0.000 1.028 134 Y CB 2.496 40.413 38.460 -0.906 0.000 1.297 134 Y HN 0.370 nan 8.280 nan 0.000 0.463 135 T N 4.342 118.823 114.554 -0.121 0.000 2.771 135 T HA 0.427 4.778 4.350 0.002 0.000 0.281 135 T C -1.124 173.658 174.700 0.137 0.000 0.982 135 T CA -0.537 61.572 62.100 0.015 0.000 0.978 135 T CB 0.877 69.770 68.868 0.041 0.000 0.930 135 T HN 0.371 nan 8.240 nan 0.000 0.447 136 V N 3.979 123.945 119.914 0.086 0.000 2.406 136 V HA 0.242 4.363 4.120 0.002 0.000 0.272 136 V C 0.751 176.843 176.094 -0.002 0.000 1.043 136 V CA -0.563 61.776 62.300 0.065 0.000 0.915 136 V CB 1.091 32.934 31.823 0.034 0.000 0.988 136 V HN 0.955 nan 8.190 nan 0.000 0.466 137 S N 4.627 120.320 115.700 -0.012 0.000 2.572 137 S HA 0.291 4.762 4.470 0.002 0.000 0.279 137 S C 0.162 174.706 174.600 -0.092 0.000 1.341 137 S CA -0.251 57.877 58.200 -0.121 0.000 1.043 137 S CB 0.560 63.697 63.200 -0.105 0.000 0.887 137 S HN 0.673 nan 8.310 nan 0.000 0.516 138 I N 3.080 123.573 120.570 -0.128 0.000 2.581 138 I HA 0.082 4.253 4.170 0.002 0.000 0.285 138 I C 0.111 176.197 176.117 -0.050 0.000 1.129 138 I CA 0.808 62.060 61.300 -0.080 0.000 1.397 138 I CB -0.067 37.879 38.000 -0.090 0.000 1.399 138 I HN 0.550 nan 8.210 nan 0.000 0.537 139 D N 5.660 126.046 120.400 -0.023 0.000 2.825 139 D HA 0.129 4.771 4.640 0.002 0.000 0.327 139 D C -1.128 175.179 176.300 0.011 0.000 1.277 139 D CA -0.498 53.499 54.000 -0.005 0.000 0.950 139 D CB 1.343 42.145 40.800 0.003 0.000 1.438 139 D HN 0.411 nan 8.370 nan 0.000 0.526 140 E N 1.001 121.217 120.200 0.026 0.000 2.452 140 E HA 0.031 4.382 4.350 0.002 0.000 0.261 140 E C -1.751 174.882 176.600 0.055 0.000 0.987 140 E CA -0.883 55.545 56.400 0.048 0.000 0.926 140 E CB 1.227 30.963 29.700 0.060 0.000 0.934 140 E HN 0.045 nan 8.360 nan 0.000 0.452 141 P HA -0.157 nan 4.420 nan 0.000 0.216 141 P C 0.942 178.217 177.300 -0.041 0.000 1.150 141 P CA 1.277 64.365 63.100 -0.018 0.000 0.837 141 P CB 0.056 31.719 31.700 -0.061 0.000 0.786 142 H N -0.683 118.387 119.070 -0.001 0.000 2.321 142 H HA -0.084 4.473 4.556 0.002 0.000 0.300 142 H C 2.055 177.385 175.328 0.003 0.000 1.087 142 H CA 1.221 57.270 56.048 0.001 0.000 1.319 142 H CB -0.323 29.441 29.762 0.003 0.000 1.379 142 H HN 0.011 nan 8.280 nan 0.000 0.501 143 K N 1.206 121.685 120.400 0.132 0.000 2.044 143 K HA -0.154 4.168 4.320 0.002 0.000 0.210 143 K C 2.273 178.898 176.600 0.042 0.000 1.049 143 K CA 1.294 57.623 56.287 0.070 0.000 0.927 143 K CB -0.383 32.149 32.500 0.053 0.000 0.713 143 K HN 0.294 nan 8.250 nan 0.000 0.443 144 M N -0.326 119.289 119.600 0.025 0.000 2.117 144 M HA -0.170 4.311 4.480 0.002 0.000 0.262 144 M C 2.316 178.616 176.300 -0.000 0.000 1.065 144 M CA 1.753 57.057 55.300 0.006 0.000 1.114 144 M CB -0.349 32.245 32.600 -0.010 0.000 1.361 144 M HN 0.147 nan 8.290 nan 0.000 0.408 145 A N 0.437 123.249 122.820 -0.013 0.000 1.898 145 A HA -0.029 4.292 4.320 0.002 0.000 0.216 145 A C 2.394 179.981 177.584 0.005 0.000 1.181 145 A CA 1.814 53.841 52.037 -0.018 0.000 0.620 145 A CB -0.905 18.065 19.000 -0.049 0.000 0.819 145 A HN 0.488 nan 8.150 nan 0.000 0.442 146 A N 0.422 123.255 122.820 0.022 0.000 1.865 146 A HA -0.242 4.079 4.320 0.002 0.000 0.217 146 A C 1.777 179.372 177.584 0.019 0.000 1.191 146 A CA 2.079 54.132 52.037 0.027 0.000 0.623 146 A CB -0.747 18.276 19.000 0.039 0.000 0.826 146 A HN 0.468 nan 8.150 nan 0.000 0.444 147 D N 0.066 120.479 120.400 0.021 0.000 2.104 147 D HA -0.089 4.553 4.640 0.002 0.000 0.194 147 D C 2.234 178.541 176.300 0.011 0.000 0.994 147 D CA 1.675 55.687 54.000 0.020 0.000 0.830 147 D CB -0.624 40.198 40.800 0.038 0.000 0.959 147 D HN 0.437 nan 8.370 nan 0.000 0.452 148 A N 0.630 123.458 122.820 0.014 0.000 1.948 148 A HA -0.177 4.145 4.320 0.002 0.000 0.220 148 A C 2.538 180.129 177.584 0.012 0.000 1.177 148 A CA 1.464 53.509 52.037 0.014 0.000 0.636 148 A CB -0.792 18.214 19.000 0.010 0.000 0.815 148 A HN 0.161 nan 8.150 nan 0.000 0.449 149 V N -0.434 119.486 119.914 0.010 0.000 2.244 149 V HA -0.297 3.824 4.120 0.002 0.000 0.244 149 V C 2.709 178.806 176.094 0.005 0.000 1.042 149 V CA 2.392 64.698 62.300 0.010 0.000 1.006 149 V CB -0.827 31.002 31.823 0.010 0.000 0.641 149 V HN 0.706 nan 8.190 nan 0.000 0.446 150 Q N 0.092 119.891 119.800 -0.002 0.000 2.133 150 Q HA -0.247 4.094 4.340 0.002 0.000 0.208 150 Q C 1.880 177.867 176.000 -0.022 0.000 0.991 150 Q CA 2.305 58.099 55.803 -0.014 0.000 0.867 150 Q CB -0.575 28.150 28.738 -0.021 0.000 0.911 150 Q HN 0.679 nan 8.270 nan 0.000 0.417 151 I N -0.099 120.451 120.570 -0.033 0.000 2.179 151 I HA -0.294 3.877 4.170 0.002 0.000 0.242 151 I C 2.445 178.616 176.117 0.089 0.000 1.088 151 I CA 1.589 62.874 61.300 -0.024 0.000 1.357 151 I CB -0.377 37.581 38.000 -0.070 0.000 1.051 151 I HN 0.262 nan 8.210 nan 0.000 0.409 152 K N 1.364 121.797 120.400 0.055 0.000 2.057 152 K HA -0.220 4.101 4.320 0.002 0.000 0.207 152 K C 2.176 178.791 176.600 0.025 0.000 1.049 152 K CA 1.496 57.816 56.287 0.054 0.000 0.931 152 K CB 0.010 32.531 32.500 0.035 0.000 0.714 152 K HN 0.122 nan 8.250 nan 0.000 0.440 153 K N 0.337 120.743 120.400 0.010 0.000 2.026 153 K HA -0.102 4.219 4.320 0.002 0.000 0.208 153 K C 1.638 178.222 176.600 -0.027 0.000 1.048 153 K CA 1.625 57.907 56.287 -0.008 0.000 0.929 153 K CB -0.062 32.433 32.500 -0.009 0.000 0.713 153 K HN 0.183 nan 8.250 nan 0.000 0.439 154 N N -0.492 118.196 118.700 -0.019 0.000 2.585 154 N HA -0.068 4.673 4.740 0.002 0.000 0.188 154 N C 0.929 176.330 175.510 -0.181 0.000 1.102 154 N CA 1.265 54.278 53.050 -0.062 0.000 0.920 154 N CB 0.467 38.955 38.487 0.001 0.000 0.963 154 N HN 0.469 nan 8.380 nan 0.000 0.447 155 G N -1.022 107.703 108.800 -0.125 0.000 2.179 155 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 155 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 155 G C -0.142 174.639 174.900 -0.199 0.000 0.990 155 G CA -0.575 44.418 45.100 -0.180 0.000 0.646 155 G HN 0.207 nan 8.290 nan 0.000 0.517 156 F N 1.564 121.502 119.950 -0.020 0.000 2.484 156 F HA 0.437 4.965 4.527 0.002 0.000 0.360 156 F C 1.580 177.389 175.800 0.015 0.000 1.101 156 F CA 0.342 58.349 58.000 0.011 0.000 1.251 156 F CB 0.841 39.856 39.000 0.026 0.000 1.132 156 F HN 0.132 nan 8.300 nan 0.000 0.570 157 E N 2.645 122.965 120.200 0.199 0.000 2.474 157 E HA 0.224 4.575 4.350 0.002 0.000 0.195 157 E C -0.291 176.379 176.600 0.117 0.000 1.039 157 E CA 0.286 56.757 56.400 0.117 0.000 0.881 157 E CB 0.461 30.204 29.700 0.072 0.000 0.970 157 E HN 0.426 nan 8.360 nan 0.000 0.486 158 I N 1.752 122.415 120.570 0.155 0.000 2.499 158 I HA 0.355 4.526 4.170 0.002 0.000 0.288 158 I C -0.635 175.534 176.117 0.087 0.000 1.048 158 I CA -0.672 60.689 61.300 0.101 0.000 1.062 158 I CB 2.012 40.071 38.000 0.098 0.000 1.238 158 I HN -0.148 nan 8.210 nan 0.000 0.426 159 I N 5.434 126.031 120.570 0.046 0.000 2.441 159 I HA 0.380 4.551 4.170 0.002 0.000 0.295 159 I C -0.214 175.901 176.117 -0.002 0.000 0.994 159 I CA -0.729 60.591 61.300 0.034 0.000 1.144 159 I CB 2.013 40.034 38.000 0.035 0.000 1.314 159 I HN 0.513 nan 8.210 nan 0.000 0.445 160 K N 6.126 126.525 120.400 -0.002 0.000 2.293 160 K HA 0.571 4.892 4.320 0.002 0.000 0.267 160 K C -1.470 175.121 176.600 -0.015 0.000 1.010 160 K CA -0.479 55.794 56.287 -0.022 0.000 0.875 160 K CB 1.414 33.899 32.500 -0.026 0.000 1.106 160 K HN 0.428 nan 8.250 nan 0.000 0.450 161 V N 4.882 124.780 119.914 -0.027 0.000 2.398 161 V HA 0.274 4.395 4.120 0.002 0.000 0.286 161 V C -0.199 175.865 176.094 -0.050 0.000 1.026 161 V CA -0.995 61.287 62.300 -0.029 0.000 0.868 161 V CB 1.339 33.146 31.823 -0.026 0.000 0.982 161 V HN 0.661 nan 8.190 nan 0.000 0.443 162 K N 4.737 125.095 120.400 -0.070 0.000 2.292 162 K HA 0.362 4.683 4.320 0.002 0.000 0.290 162 K C -0.078 176.465 176.600 -0.096 0.000 1.083 162 K CA 0.053 56.274 56.287 -0.110 0.000 0.918 162 K CB 1.210 33.613 32.500 -0.160 0.000 1.089 162 K HN 0.667 nan 8.250 nan 0.000 0.473 163 V N -1.086 118.761 119.914 -0.112 0.000 3.369 163 V HA 0.925 5.047 4.120 0.002 0.000 0.301 163 V C 0.898 176.856 176.094 -0.227 0.000 1.184 163 V CA -0.090 62.164 62.300 -0.076 0.000 1.013 163 V CB 1.354 33.219 31.823 0.070 0.000 1.230 163 V HN 0.786 nan 8.190 nan 0.000 0.464 164 G N -1.781 106.901 108.800 -0.197 0.000 2.321 164 G HA2 0.137 4.098 3.960 0.002 0.000 0.174 164 G HA3 0.137 4.098 3.960 0.002 0.000 0.174 164 G C 0.352 175.244 174.900 -0.014 0.000 1.008 164 G CA 0.126 44.978 45.100 -0.413 0.000 0.739 164 G HN 1.498 nan 8.290 nan 0.000 0.502 165 G N 0.611 109.510 108.800 0.166 0.000 2.531 165 G HA2 0.617 4.578 3.960 0.002 0.000 0.253 165 G HA3 0.617 4.578 3.960 0.002 0.000 0.253 165 G C 0.865 175.917 174.900 0.253 0.000 1.439 165 G CA 0.677 45.874 45.100 0.162 0.000 1.056 165 G HN 1.497 nan 8.290 nan 0.000 0.555 166 S N -0.902 114.885 115.700 0.145 0.000 2.572 166 S HA 0.086 4.557 4.470 0.002 0.000 0.279 166 S C 1.398 176.036 174.600 0.063 0.000 1.341 166 S CA 0.263 58.523 58.200 0.100 0.000 1.043 166 S CB 1.539 64.770 63.200 0.053 0.000 0.887 166 S HN 0.779 nan 8.310 nan 0.000 0.516 167 K N 1.485 121.868 120.400 -0.029 0.000 2.044 167 K HA -0.265 4.056 4.320 0.002 0.000 0.210 167 K C 1.970 178.531 176.600 -0.065 0.000 1.049 167 K CA 2.011 58.223 56.287 -0.126 0.000 0.927 167 K CB -0.383 32.016 32.500 -0.169 0.000 0.713 167 K HN 0.852 nan 8.250 nan 0.000 0.443 168 E N 0.187 120.367 120.200 -0.033 0.000 2.033 168 E HA -0.241 4.110 4.350 0.002 0.000 0.199 168 E C 2.101 178.694 176.600 -0.011 0.000 1.011 168 E CA 1.597 57.985 56.400 -0.020 0.000 0.815 168 E CB -0.136 29.560 29.700 -0.006 0.000 0.755 168 E HN 0.252 nan 8.360 nan 0.000 0.451 169 L N 1.444 122.673 121.223 0.009 0.000 2.046 169 L HA -0.177 4.164 4.340 0.002 0.000 0.208 169 L C 1.669 178.547 176.870 0.014 0.000 1.077 169 L CA 1.895 56.745 54.840 0.016 0.000 0.747 169 L CB -0.446 41.634 42.059 0.034 0.000 0.896 169 L HN 0.090 nan 8.230 nan 0.000 0.432 170 D N -1.323 119.105 120.400 0.045 0.000 2.178 170 D HA -0.126 4.515 4.640 0.002 0.000 0.201 170 D C 2.296 178.582 176.300 -0.024 0.000 0.980 170 D CA 1.179 55.219 54.000 0.066 0.000 0.842 170 D CB 0.020 40.950 40.800 0.216 0.000 0.948 170 D HN 0.228 nan 8.370 nan 0.000 0.472 171 V N 0.500 120.376 119.914 -0.062 0.000 2.488 171 V HA -0.140 3.981 4.120 0.002 0.000 0.246 171 V C 2.365 178.359 176.094 -0.167 0.000 1.046 171 V CA 1.273 63.492 62.300 -0.134 0.000 1.053 171 V CB -0.314 31.459 31.823 -0.084 0.000 0.679 171 V HN 0.184 nan 8.190 nan 0.000 0.458 172 E N 0.296 120.440 120.200 -0.092 0.000 2.110 172 E HA -0.250 4.101 4.350 0.002 0.000 0.193 172 E C 2.430 178.959 176.600 -0.118 0.000 0.988 172 E CA 1.299 57.647 56.400 -0.087 0.000 0.804 172 E CB 0.013 29.686 29.700 -0.046 0.000 0.745 172 E HN 0.511 nan 8.360 nan 0.000 0.458 173 R N 0.103 120.543 120.500 -0.099 0.000 2.082 173 R HA -0.148 4.193 4.340 0.002 0.000 0.234 173 R C 2.433 178.647 176.300 -0.142 0.000 1.136 173 R CA 1.634 57.678 56.100 -0.095 0.000 0.935 173 R CB -0.291 29.979 30.300 -0.049 0.000 0.842 173 R HN 0.244 nan 8.270 nan 0.000 0.430 174 I N 0.807 121.255 120.570 -0.203 0.000 2.226 174 I HA -0.266 3.905 4.170 0.002 0.000 0.245 174 I C 2.489 178.366 176.117 -0.400 0.000 1.100 174 I CA 1.382 62.510 61.300 -0.288 0.000 1.374 174 I CB -1.002 36.779 38.000 -0.366 0.000 1.057 174 I HN 0.254 nan 8.210 nan 0.000 0.413 175 R N 0.689 120.872 120.500 -0.528 0.000 2.070 175 R HA -0.156 4.185 4.340 0.002 0.000 0.232 175 R C 2.414 178.667 176.300 -0.079 0.000 1.138 175 R CA 1.496 57.415 56.100 -0.301 0.000 0.936 175 R CB -0.162 30.063 30.300 -0.125 0.000 0.839 175 R HN 0.173 nan 8.270 nan 0.000 0.429 176 M N 0.329 119.864 119.600 -0.108 0.000 2.144 176 M HA -0.231 4.251 4.480 0.002 0.000 0.260 176 M C 2.328 178.588 176.300 -0.068 0.000 1.067 176 M CA 1.659 56.900 55.300 -0.098 0.000 1.095 176 M CB -0.384 32.115 32.600 -0.168 0.000 1.365 176 M HN 0.299 nan 8.290 nan 0.000 0.406 177 I N -0.814 119.714 120.570 -0.070 0.000 2.163 177 I HA -0.272 3.900 4.170 0.002 0.000 0.240 177 I C 2.631 178.745 176.117 -0.005 0.000 1.081 177 I CA 1.049 62.325 61.300 -0.038 0.000 1.353 177 I CB -0.365 37.608 38.000 -0.044 0.000 1.054 177 I HN 0.198 nan 8.210 nan 0.000 0.407 178 R N 1.439 121.947 120.500 0.013 0.000 2.105 178 R HA -0.212 4.129 4.340 0.002 0.000 0.239 178 R C 2.029 178.371 176.300 0.069 0.000 1.135 178 R CA 1.820 57.966 56.100 0.077 0.000 0.967 178 R CB -0.483 29.943 30.300 0.210 0.000 0.861 178 R HN 0.603 nan 8.270 nan 0.000 0.442 179 E N -1.530 118.707 120.200 0.061 0.000 2.442 179 E HA 0.031 4.382 4.350 0.002 0.000 0.195 179 E C 0.808 177.420 176.600 0.021 0.000 1.030 179 E CA 0.810 57.237 56.400 0.044 0.000 0.869 179 E CB 0.178 29.907 29.700 0.048 0.000 0.857 179 E HN 0.254 nan 8.360 nan 0.000 0.505 180 A N 0.403 123.229 122.820 0.011 0.000 2.390 180 A HA 0.635 4.956 4.320 0.002 0.000 0.232 180 A C 1.545 179.135 177.584 0.010 0.000 1.233 180 A CA 0.382 52.422 52.037 0.005 0.000 0.907 180 A CB 0.449 19.444 19.000 -0.008 0.000 0.967 180 A HN 0.338 nan 8.150 nan 0.000 0.512 181 A N -1.979 120.851 122.820 0.016 0.000 2.533 181 A HA 0.563 4.884 4.320 0.002 0.000 0.180 181 A C 0.968 178.565 177.584 0.022 0.000 1.566 181 A CA 0.948 52.995 52.037 0.018 0.000 1.153 181 A CB 0.017 19.028 19.000 0.018 0.000 1.462 181 A HN 2.077 nan 8.150 nan 0.000 0.523 182 G N -0.563 108.252 108.800 0.026 0.000 2.440 182 G HA2 0.190 4.151 3.960 0.002 0.000 0.684 182 G HA3 0.190 4.151 3.960 0.002 0.000 0.684 182 G C -0.870 174.048 174.900 0.031 0.000 1.309 182 G CA 0.091 45.206 45.100 0.025 0.000 0.931 182 G HN -0.030 nan 8.290 nan 0.000 0.612 183 D N -0.568 119.847 120.400 0.025 0.000 2.433 183 D HA 0.182 4.823 4.640 0.002 0.000 0.211 183 D C 2.323 178.635 176.300 0.020 0.000 1.114 183 D CA 1.124 55.139 54.000 0.026 0.000 0.837 183 D CB 0.644 41.453 40.800 0.015 0.000 0.984 183 D HN 0.516 nan 8.370 nan 0.000 0.505 184 S N -0.125 115.586 115.700 0.018 0.000 2.441 184 S HA 0.091 4.562 4.470 0.002 0.000 0.224 184 S C 1.106 175.718 174.600 0.020 0.000 1.043 184 S CA -0.370 57.839 58.200 0.016 0.000 0.948 184 S CB 0.220 63.428 63.200 0.013 0.000 0.810 184 S HN 0.190 nan 8.310 nan 0.000 0.504 185 I N 3.936 124.521 120.570 0.024 0.000 2.662 185 I HA 0.035 4.207 4.170 0.002 0.000 0.285 185 I C 0.514 176.646 176.117 0.026 0.000 1.161 185 I CA 0.150 61.468 61.300 0.030 0.000 1.415 185 I CB 0.776 38.797 38.000 0.035 0.000 1.385 185 I HN 0.286 nan 8.210 nan 0.000 0.552 186 T N 8.047 122.616 114.554 0.026 0.000 2.870 186 T HA 0.417 4.768 4.350 0.002 0.000 0.300 186 T C -0.553 174.142 174.700 -0.008 0.000 0.989 186 T CA -0.626 61.479 62.100 0.010 0.000 1.139 186 T CB 0.328 69.206 68.868 0.017 0.000 0.920 186 T HN 0.443 nan 8.240 nan 0.000 0.537 187 L N 2.995 124.197 121.223 -0.035 0.000 2.401 187 L HA 0.814 5.155 4.340 0.002 0.000 0.266 187 L C -0.425 176.372 176.870 -0.122 0.000 0.991 187 L CA -1.259 53.548 54.840 -0.055 0.000 0.818 187 L CB 1.812 43.859 42.059 -0.021 0.000 1.321 187 L HN 0.864 nan 8.230 nan 0.000 0.413 188 R N 3.115 123.522 120.500 -0.156 0.000 2.803 188 R HA 0.959 5.300 4.340 0.002 0.000 0.276 188 R C -0.845 175.393 176.300 -0.102 0.000 0.978 188 R CA -0.877 55.079 56.100 -0.240 0.000 0.939 188 R CB 2.268 32.291 30.300 -0.462 0.000 1.179 188 R HN 0.918 nan 8.270 nan 0.000 0.472 189 I N -1.602 118.937 120.570 -0.053 0.000 2.846 189 I HA 0.629 4.800 4.170 0.002 0.000 0.307 189 I C -1.325 174.780 176.117 -0.020 0.000 1.053 189 I CA -0.933 60.357 61.300 -0.016 0.000 1.050 189 I CB 2.541 40.559 38.000 0.030 0.000 1.239 189 I HN 0.565 nan 8.210 nan 0.000 0.439 190 D N 2.920 123.275 120.400 -0.075 0.000 2.855 190 D HA 0.568 5.209 4.640 0.002 0.000 0.241 190 D C -0.012 176.144 176.300 -0.240 0.000 1.277 190 D CA -0.361 53.562 54.000 -0.127 0.000 0.918 190 D CB 2.410 43.152 40.800 -0.097 0.000 1.462 190 D HN 0.753 nan 8.370 nan 0.000 0.559 191 A N 3.429 126.026 122.820 -0.372 0.000 2.169 191 A HA 0.124 4.445 4.320 0.002 0.000 0.210 191 A C 0.772 178.114 177.584 -0.403 0.000 1.168 191 A CA 0.045 51.712 52.037 -0.618 0.000 0.813 191 A CB -0.170 18.101 19.000 -1.216 0.000 0.861 191 A HN 0.678 nan 8.150 nan 0.000 0.481 192 N N 0.197 118.743 118.700 -0.257 0.000 2.705 192 N HA -0.233 4.508 4.740 0.002 0.000 0.255 192 N C -0.277 175.147 175.510 -0.143 0.000 1.008 192 N CA 1.286 54.239 53.050 -0.161 0.000 0.742 192 N CB -1.543 36.872 38.487 -0.121 0.000 0.906 192 N HN 0.762 nan 8.380 nan 0.000 0.541 193 Q N -3.894 115.813 119.800 -0.154 0.000 2.460 193 Q HA -0.250 4.092 4.340 0.002 0.000 0.248 193 Q C 1.388 177.319 176.000 -0.115 0.000 0.847 193 Q CA 1.191 56.938 55.803 -0.092 0.000 1.214 193 Q CB -1.765 26.959 28.738 -0.023 0.000 1.523 193 Q HN 0.675 nan 8.270 nan 0.000 0.602 194 G N -0.375 108.267 108.800 -0.264 0.000 2.408 194 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 194 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 194 G C 0.217 175.074 174.900 -0.072 0.000 1.150 194 G CA 0.471 45.424 45.100 -0.245 0.000 0.776 194 G HN 0.251 nan 8.290 nan 0.000 0.542 195 W N 1.135 122.443 121.300 0.014 0.000 2.359 195 W HA 0.592 5.253 4.660 0.002 0.000 0.344 195 W C 0.747 177.276 176.519 0.016 0.000 1.170 195 W CA -1.559 55.794 57.345 0.012 0.000 1.296 195 W CB 0.334 29.800 29.460 0.010 0.000 1.197 195 W HN 0.113 nan 8.180 nan 0.000 0.618 196 S N -0.302 115.552 115.700 0.257 0.000 2.614 196 S HA 0.189 4.660 4.470 0.002 0.000 0.265 196 S C 0.813 175.499 174.600 0.143 0.000 1.303 196 S CA -0.682 57.607 58.200 0.149 0.000 1.000 196 S CB 1.161 64.417 63.200 0.094 0.000 0.935 196 S HN 0.253 nan 8.310 nan 0.000 0.551 197 V N 1.042 121.015 119.914 0.097 0.000 2.324 197 V HA -0.160 3.961 4.120 0.002 0.000 0.250 197 V C 2.846 178.969 176.094 0.047 0.000 1.060 197 V CA 2.403 64.751 62.300 0.079 0.000 1.042 197 V CB -1.205 30.648 31.823 0.050 0.000 0.650 197 V HN 0.889 nan 8.190 nan 0.000 0.450 198 E N 0.625 120.842 120.200 0.028 0.000 2.005 198 E HA -0.185 4.166 4.350 0.002 0.000 0.198 198 E C 2.399 178.973 176.600 -0.045 0.000 1.010 198 E CA 2.241 58.638 56.400 -0.005 0.000 0.825 198 E CB -0.963 28.737 29.700 -0.000 0.000 0.769 198 E HN 0.588 nan 8.360 nan 0.000 0.456 199 T N 0.966 115.494 114.554 -0.043 0.000 2.803 199 T HA -0.149 4.203 4.350 0.002 0.000 0.269 199 T C 1.713 176.208 174.700 -0.341 0.000 1.052 199 T CA 1.390 63.399 62.100 -0.152 0.000 1.136 199 T CB -0.369 68.450 68.868 -0.081 0.000 0.864 199 T HN 0.312 nan 8.240 nan 0.000 0.467 200 A N 1.575 124.305 122.820 -0.150 0.000 1.835 200 A HA -0.038 4.284 4.320 0.002 0.000 0.215 200 A C 2.251 179.697 177.584 -0.231 0.000 1.199 200 A CA 1.371 53.315 52.037 -0.156 0.000 0.615 200 A CB -0.885 18.254 19.000 0.232 0.000 0.838 200 A HN 0.494 nan 8.150 nan 0.000 0.444 201 I N -0.268 120.244 120.570 -0.096 0.000 2.194 201 I HA -0.313 3.858 4.170 0.002 0.000 0.246 201 I C 2.533 178.573 176.117 -0.128 0.000 1.093 201 I CA 1.875 63.128 61.300 -0.079 0.000 1.355 201 I CB -0.488 37.491 38.000 -0.036 0.000 1.046 201 I HN 0.457 nan 8.210 nan 0.000 0.413 202 E N 0.168 120.270 120.200 -0.162 0.000 2.047 202 E HA -0.163 4.189 4.350 0.002 0.000 0.191 202 E C 2.187 178.657 176.600 -0.215 0.000 0.987 202 E CA 1.827 58.132 56.400 -0.158 0.000 0.799 202 E CB -0.115 29.500 29.700 -0.142 0.000 0.752 202 E HN 0.468 nan 8.360 nan 0.000 0.449 203 T N 1.450 115.775 114.554 -0.381 0.000 2.821 203 T HA -0.068 4.283 4.350 0.002 0.000 0.267 203 T C 1.914 176.418 174.700 -0.327 0.000 1.046 203 T CA 0.642 62.467 62.100 -0.458 0.000 1.139 203 T CB -0.074 68.236 68.868 -0.929 0.000 0.871 203 T HN 0.074 nan 8.240 nan 0.000 0.454 204 L N 1.329 122.371 121.223 -0.302 0.000 2.156 204 L HA -0.074 4.268 4.340 0.002 0.000 0.208 204 L C 2.964 179.803 176.870 -0.051 0.000 1.095 204 L CA 1.373 56.141 54.840 -0.119 0.000 0.770 204 L CB -0.782 41.250 42.059 -0.045 0.000 0.914 204 L HN 0.469 nan 8.230 nan 0.000 0.439 205 T N -2.977 111.538 114.554 -0.064 0.000 2.937 205 T HA -0.082 4.269 4.350 0.002 0.000 0.260 205 T C 1.797 176.489 174.700 -0.013 0.000 1.051 205 T CA 0.393 62.475 62.100 -0.029 0.000 1.141 205 T CB -0.380 68.468 68.868 -0.033 0.000 0.879 205 T HN 0.159 nan 8.240 nan 0.000 0.459 206 L N 0.065 121.270 121.223 -0.030 0.000 2.450 206 L HA 0.192 4.533 4.340 0.002 0.000 0.224 206 L C 2.117 179.044 176.870 0.095 0.000 1.149 206 L CA 0.809 55.655 54.840 0.010 0.000 0.816 206 L CB -0.239 41.802 42.059 -0.030 0.000 0.932 206 L HN 0.301 nan 8.230 nan 0.000 0.449 207 L N -1.657 119.612 121.223 0.077 0.000 2.556 207 L HA -0.007 4.335 4.340 0.002 0.000 0.226 207 L C 2.261 179.260 176.870 0.215 0.000 1.089 207 L CA 0.115 55.058 54.840 0.171 0.000 0.864 207 L CB -0.085 42.008 42.059 0.056 0.000 1.067 207 L HN 0.217 nan 8.230 nan 0.000 0.477 208 E N 1.664 121.925 120.200 0.102 0.000 2.114 208 E HA -0.232 4.119 4.350 0.002 0.000 0.199 208 E C -0.630 175.994 176.600 0.040 0.000 1.008 208 E CA 1.639 58.077 56.400 0.062 0.000 0.810 208 E CB -0.562 29.152 29.700 0.024 0.000 0.739 208 E HN 0.309 nan 8.360 nan 0.000 0.456 209 P HA -0.189 nan 4.420 nan 0.000 0.217 209 P C 0.480 177.657 177.300 -0.204 0.000 1.148 209 P CA 1.410 64.416 63.100 -0.157 0.000 0.828 209 P CB -0.350 31.169 31.700 -0.301 0.000 0.783 210 Y N -0.868 119.425 120.300 -0.012 0.000 2.553 210 Y HA 0.080 4.631 4.550 0.002 0.000 0.303 210 Y C 0.749 176.642 175.900 -0.012 0.000 1.194 210 Y CA 0.064 58.157 58.100 -0.011 0.000 1.305 210 Y CB -1.301 37.153 38.460 -0.010 0.000 1.045 210 Y HN -0.002 nan 8.280 nan 0.000 0.514 211 N N 1.245 119.997 118.700 0.086 0.000 2.608 211 N HA -0.224 4.518 4.740 0.002 0.000 0.273 211 N C -0.973 174.562 175.510 0.041 0.000 1.133 211 N CA 0.549 53.626 53.050 0.044 0.000 0.726 211 N CB -1.245 37.256 38.487 0.022 0.000 0.890 211 N HN 0.575 nan 8.380 nan 0.000 0.548 212 I N -1.100 119.491 120.570 0.035 0.000 2.460 212 I HA 0.411 4.582 4.170 0.002 0.000 0.298 212 I C 1.352 177.437 176.117 -0.053 0.000 0.989 212 I CA -0.635 60.661 61.300 -0.006 0.000 1.173 212 I CB 1.802 39.809 38.000 0.013 0.000 1.338 212 I HN 0.402 nan 8.210 nan 0.000 0.456 213 Q N 3.070 122.778 119.800 -0.153 0.000 2.049 213 Q HA -0.024 4.317 4.340 0.002 0.000 0.198 213 Q C -0.565 175.300 176.000 -0.226 0.000 0.971 213 Q CA 1.775 57.437 55.803 -0.235 0.000 0.833 213 Q CB 0.067 28.557 28.738 -0.414 0.000 0.896 213 Q HN 0.948 nan 8.270 nan 0.000 0.434 214 H N -3.760 115.241 119.070 -0.116 0.000 2.987 214 H HA 0.409 4.966 4.556 0.002 0.000 0.316 214 H C -1.894 173.393 175.328 -0.068 0.000 1.380 214 H CA -1.429 54.556 56.048 -0.105 0.000 1.160 214 H CB 0.682 30.333 29.762 -0.185 0.000 1.865 214 H HN 0.087 nan 8.280 nan 0.000 0.521 215 C N 1.751 121.162 119.300 0.184 0.000 2.369 215 C HA 0.520 4.982 4.460 0.002 0.000 0.322 215 C C -0.386 174.649 174.990 0.076 0.000 1.258 215 C CA -0.217 58.879 59.018 0.130 0.000 1.487 215 C CB -0.092 27.745 27.740 0.162 0.000 2.165 215 C HN 0.855 nan 8.230 nan 0.000 0.483 216 E N 2.543 122.759 120.200 0.027 0.000 2.259 216 E HA 0.249 4.600 4.350 0.002 0.000 0.281 216 E C -0.197 176.367 176.600 -0.060 0.000 1.027 216 E CA 0.141 56.522 56.400 -0.032 0.000 0.838 216 E CB 0.743 30.410 29.700 -0.055 0.000 1.066 216 E HN 0.747 nan 8.360 nan 0.000 0.401 217 E N 2.929 123.109 120.200 -0.034 0.000 2.359 217 E HA -0.194 4.158 4.350 0.002 0.000 0.157 217 E C -1.951 174.598 176.600 -0.085 0.000 1.718 217 E CA -0.025 56.354 56.400 -0.036 0.000 0.620 217 E CB -0.062 29.605 29.700 -0.054 0.000 1.057 217 E HN 0.322 nan 8.360 nan 0.000 0.322 218 P HA -0.059 nan 4.420 nan 0.000 0.220 218 P C 0.602 177.927 177.300 0.041 0.000 1.152 218 P CA 1.415 64.517 63.100 0.003 0.000 0.812 218 P CB 0.144 32.023 31.700 0.298 0.000 0.792 219 V N -4.158 115.801 119.914 0.074 0.000 3.164 219 V HA 0.616 4.737 4.120 0.002 0.000 0.313 219 V C 0.218 176.345 176.094 0.056 0.000 1.188 219 V CA -1.375 60.976 62.300 0.086 0.000 1.058 219 V CB 0.987 32.884 31.823 0.123 0.000 1.110 219 V HN -0.019 nan 8.190 nan 0.000 0.453 220 S N 0.912 116.649 115.700 0.062 0.000 2.573 220 S HA 0.020 4.491 4.470 0.002 0.000 0.297 220 S C 1.493 176.146 174.600 0.087 0.000 1.280 220 S CA 0.614 58.851 58.200 0.062 0.000 1.061 220 S CB 0.187 63.425 63.200 0.062 0.000 0.812 220 S HN 1.095 nan 8.310 nan 0.000 0.500 221 R N 4.002 124.554 120.500 0.086 0.000 2.193 221 R HA -0.102 4.239 4.340 0.002 0.000 0.229 221 R C 1.007 177.419 176.300 0.188 0.000 1.110 221 R CA 1.453 57.624 56.100 0.118 0.000 0.988 221 R CB -0.626 29.721 30.300 0.078 0.000 0.871 221 R HN 0.557 nan 8.270 nan 0.000 0.458 222 N N 1.135 119.921 118.700 0.143 0.000 2.396 222 N HA -0.019 4.722 4.740 0.002 0.000 0.180 222 N C 1.040 176.613 175.510 0.105 0.000 1.028 222 N CA 0.848 53.984 53.050 0.143 0.000 0.893 222 N CB 0.111 38.650 38.487 0.087 0.000 0.967 222 N HN 0.322 nan 8.380 nan 0.000 0.440 223 L N 1.344 122.619 121.223 0.086 0.000 2.984 223 L HA 0.166 4.507 4.340 0.002 0.000 0.246 223 L C 1.051 177.924 176.870 0.004 0.000 1.268 223 L CA -0.371 54.472 54.840 0.006 0.000 1.054 223 L CB -0.485 41.590 42.059 0.027 0.000 1.393 223 L HN 0.125 nan 8.230 nan 0.000 0.532 224 Y N -1.088 119.239 120.300 0.046 0.000 2.403 224 Y HA -0.199 4.352 4.550 0.002 0.000 0.291 224 Y C 2.378 178.309 175.900 0.052 0.000 1.143 224 Y CA 1.155 59.286 58.100 0.051 0.000 1.257 224 Y CB -1.273 37.218 38.460 0.051 0.000 0.984 224 Y HN 0.292 nan 8.280 nan 0.000 0.550 225 T N -2.326 111.907 114.554 -0.535 0.000 3.035 225 T HA 0.124 4.475 4.350 0.002 0.000 0.268 225 T C 1.791 176.424 174.700 -0.111 0.000 1.109 225 T CA 0.682 62.565 62.100 -0.362 0.000 1.119 225 T CB -0.466 68.144 68.868 -0.429 0.000 0.900 225 T HN 0.492 nan 8.240 nan 0.000 0.503 226 A N 0.637 123.418 122.820 -0.064 0.000 2.218 226 A HA 0.469 4.790 4.320 0.002 0.000 0.209 226 A C 2.162 179.768 177.584 0.037 0.000 1.168 226 A CA -0.053 51.980 52.037 -0.005 0.000 0.804 226 A CB -0.636 18.367 19.000 0.005 0.000 0.834 226 A HN 0.509 nan 8.150 nan 0.000 0.482 227 L N -0.175 121.086 121.223 0.065 0.000 2.017 227 L HA -0.124 4.217 4.340 0.002 0.000 0.208 227 L C -0.500 176.414 176.870 0.074 0.000 1.073 227 L CA 1.552 56.447 54.840 0.092 0.000 0.745 227 L CB -1.379 40.762 42.059 0.136 0.000 0.894 227 L HN 0.214 nan 8.230 nan 0.000 0.432 228 P HA -0.224 nan 4.420 nan 0.000 0.216 228 P C 1.409 178.733 177.300 0.040 0.000 1.150 228 P CA 1.400 64.532 63.100 0.055 0.000 0.837 228 P CB -0.033 31.698 31.700 0.052 0.000 0.786 229 K N -0.017 120.403 120.400 0.033 0.000 2.057 229 K HA -0.130 4.191 4.320 0.002 0.000 0.207 229 K C 1.942 178.560 176.600 0.030 0.000 1.049 229 K CA 1.379 57.681 56.287 0.026 0.000 0.931 229 K CB -0.487 32.024 32.500 0.019 0.000 0.714 229 K HN 0.094 nan 8.250 nan 0.000 0.440 230 I N 0.381 120.976 120.570 0.042 0.000 2.353 230 I HA -0.205 3.966 4.170 0.002 0.000 0.248 230 I C 2.713 178.858 176.117 0.047 0.000 1.119 230 I CA 0.731 62.060 61.300 0.048 0.000 1.417 230 I CB -0.325 37.719 38.000 0.073 0.000 1.078 230 I HN 0.225 nan 8.210 nan 0.000 0.421 231 R N 1.199 121.728 120.500 0.049 0.000 2.105 231 R HA -0.213 4.128 4.340 0.002 0.000 0.239 231 R C 2.161 178.480 176.300 0.031 0.000 1.135 231 R CA 1.708 57.833 56.100 0.042 0.000 0.967 231 R CB -0.048 30.277 30.300 0.042 0.000 0.861 231 R HN 0.469 nan 8.270 nan 0.000 0.442 232 Q N -0.933 118.883 119.800 0.027 0.000 2.212 232 Q HA 0.062 4.403 4.340 0.002 0.000 0.199 232 Q C 0.794 176.803 176.000 0.015 0.000 0.950 232 Q CA 1.002 56.817 55.803 0.020 0.000 0.863 232 Q CB 0.396 29.145 28.738 0.018 0.000 0.944 232 Q HN 0.283 nan 8.270 nan 0.000 0.465 233 A N 0.122 122.951 122.820 0.016 0.000 3.181 233 A HA 0.379 4.700 4.320 0.002 0.000 0.293 233 A C -0.703 176.886 177.584 0.008 0.000 1.346 233 A CA -0.213 51.829 52.037 0.009 0.000 1.018 233 A CB -0.227 18.776 19.000 0.005 0.000 1.093 233 A HN 0.288 nan 8.150 nan 0.000 0.629 234 C N -1.149 118.159 119.300 0.013 0.000 3.135 234 C HA 0.291 4.752 4.460 0.002 0.000 0.428 234 C C 1.254 176.256 174.990 0.021 0.000 0.972 234 C CA -0.851 58.176 59.018 0.015 0.000 1.218 234 C CB 1.152 28.907 27.740 0.025 0.000 1.595 234 C HN 0.906 nan 8.230 nan 0.000 0.576 235 R N 1.892 122.402 120.500 0.017 0.000 2.096 235 R HA 0.130 4.471 4.340 0.002 0.000 0.229 235 R C 0.667 176.984 176.300 0.028 0.000 1.134 235 R CA 1.417 57.528 56.100 0.019 0.000 0.917 235 R CB -0.326 29.982 30.300 0.014 0.000 0.832 235 R HN 0.773 nan 8.270 nan 0.000 0.430 236 I N 2.608 123.199 120.570 0.035 0.000 2.989 236 I HA -0.123 4.048 4.170 0.002 0.000 0.311 236 I C -1.906 174.244 176.117 0.055 0.000 1.221 236 I CA -0.800 60.527 61.300 0.046 0.000 1.449 236 I CB 0.093 38.127 38.000 0.058 0.000 1.325 236 I HN 0.201 nan 8.210 nan 0.000 0.557 237 P HA 0.221 nan 4.420 nan 0.000 0.275 237 P C -0.725 176.617 177.300 0.070 0.000 1.228 237 P CA -0.224 62.911 63.100 0.057 0.000 0.786 237 P CB 0.541 32.278 31.700 0.061 0.000 0.927 238 I N -0.490 120.107 120.570 0.045 0.000 2.441 238 I HA 0.637 4.808 4.170 0.002 0.000 0.295 238 I C -0.609 175.506 176.117 -0.004 0.000 0.994 238 I CA -1.197 60.130 61.300 0.047 0.000 1.144 238 I CB 1.913 39.957 38.000 0.072 0.000 1.314 238 I HN 0.231 nan 8.210 nan 0.000 0.445 239 M N 5.895 125.475 119.600 -0.034 0.000 2.227 239 M HA 0.682 5.163 4.480 0.002 0.000 0.335 239 M C -0.619 175.682 176.300 0.002 0.000 1.053 239 M CA -0.449 54.801 55.300 -0.083 0.000 0.973 239 M CB 1.594 34.024 32.600 -0.283 0.000 1.623 239 M HN 0.903 nan 8.290 nan 0.000 0.434 240 A N 3.776 126.653 122.820 0.095 0.000 2.404 240 A HA 0.264 4.585 4.320 0.002 0.000 0.273 240 A C -0.156 177.462 177.584 0.056 0.000 1.144 240 A CA -0.323 51.781 52.037 0.111 0.000 0.806 240 A CB 0.243 19.364 19.000 0.202 0.000 1.080 240 A HN 0.977 nan 8.150 nan 0.000 0.509 241 D N 1.416 121.815 120.400 -0.001 0.000 3.013 241 D HA -0.000 4.641 4.640 0.002 0.000 0.256 241 D C 1.328 177.605 176.300 -0.038 0.000 1.573 241 D CA 0.558 54.535 54.000 -0.039 0.000 1.197 241 D CB -0.078 40.676 40.800 -0.076 0.000 1.041 241 D HN 0.491 nan 8.370 nan 0.000 0.304 242 E N 0.224 120.407 120.200 -0.029 0.000 2.209 242 E HA -0.054 4.298 4.350 0.002 0.000 0.196 242 E C 1.998 178.591 176.600 -0.012 0.000 0.993 242 E CA 0.970 57.364 56.400 -0.009 0.000 0.819 242 E CB -0.091 29.611 29.700 0.004 0.000 0.745 242 E HN 0.050 nan 8.360 nan 0.000 0.477 243 S N -0.793 114.900 115.700 -0.010 0.000 2.522 243 S HA -0.012 4.459 4.470 0.002 0.000 0.227 243 S C 0.559 175.099 174.600 -0.100 0.000 0.986 243 S CA 0.195 58.379 58.200 -0.026 0.000 0.929 243 S CB 0.080 63.302 63.200 0.037 0.000 0.769 243 S HN 0.340 nan 8.310 nan 0.000 0.529 244 C N 0.887 120.119 119.300 -0.113 0.000 2.362 244 C HA 0.556 5.017 4.460 0.002 0.000 0.309 244 C C 1.292 176.176 174.990 -0.175 0.000 1.110 244 C CA -0.908 57.973 59.018 -0.229 0.000 1.485 244 C CB -1.345 26.144 27.740 -0.419 0.000 1.949 244 C HN 0.576 nan 8.230 nan 0.000 0.419 245 C N 3.422 122.646 119.300 -0.126 0.000 2.480 245 C HA 0.273 4.734 4.460 0.002 0.000 0.304 245 C C 1.090 176.043 174.990 -0.062 0.000 1.399 245 C CA 0.404 59.387 59.018 -0.059 0.000 1.900 245 C CB -0.873 26.857 27.740 -0.015 0.000 2.194 245 C HN 0.967 nan 8.230 nan 0.000 0.550 246 N N 0.034 118.699 118.700 -0.059 0.000 2.890 246 N HA 0.254 4.995 4.740 0.002 0.000 0.317 246 N C 0.598 176.049 175.510 -0.099 0.000 1.355 246 N CA 0.261 53.287 53.050 -0.040 0.000 0.803 246 N CB 0.240 38.762 38.487 0.058 0.000 1.465 246 N HN 0.134 nan 8.380 nan 0.000 0.591 247 S N -0.954 114.661 115.700 -0.142 0.000 2.382 247 S HA -0.126 4.345 4.470 0.002 0.000 0.228 247 S C 1.393 175.857 174.600 -0.228 0.000 1.027 247 S CA 0.684 58.744 58.200 -0.233 0.000 0.991 247 S CB -0.947 62.065 63.200 -0.314 0.000 0.823 247 S HN 0.454 nan 8.310 nan 0.000 0.469 248 F N 2.807 122.725 119.950 -0.054 0.000 2.102 248 F HA -0.029 4.500 4.527 0.002 0.000 0.298 248 F C 2.511 178.265 175.800 -0.078 0.000 1.105 248 F CA 1.406 59.380 58.000 -0.044 0.000 1.239 248 F CB -0.822 38.163 39.000 -0.025 0.000 0.991 248 F HN 0.157 nan 8.300 nan 0.000 0.474 249 D N 0.264 120.706 120.400 0.069 0.000 2.133 249 D HA -0.197 4.444 4.640 0.002 0.000 0.195 249 D C 2.337 178.559 176.300 -0.131 0.000 0.997 249 D CA 1.558 55.507 54.000 -0.085 0.000 0.840 249 D CB -0.664 40.053 40.800 -0.139 0.000 0.947 249 D HN 0.273 nan 8.370 nan 0.000 0.452 250 A N 0.853 123.560 122.820 -0.187 0.000 1.877 250 A HA -0.219 4.103 4.320 0.002 0.000 0.216 250 A C 2.160 179.772 177.584 0.048 0.000 1.186 250 A CA 1.857 53.758 52.037 -0.227 0.000 0.620 250 A CB -0.651 18.149 19.000 -0.334 0.000 0.822 250 A HN 0.262 nan 8.150 nan 0.000 0.443 251 E N -0.534 119.682 120.200 0.027 0.000 2.085 251 E HA -0.243 4.108 4.350 0.002 0.000 0.194 251 E C 2.287 178.941 176.600 0.091 0.000 0.994 251 E CA 1.323 57.763 56.400 0.067 0.000 0.801 251 E CB -0.132 29.595 29.700 0.045 0.000 0.743 251 E HN 0.560 nan 8.360 nan 0.000 0.453 252 R N 0.032 120.579 120.500 0.077 0.000 2.081 252 R HA -0.124 4.217 4.340 0.002 0.000 0.235 252 R C 2.445 178.813 176.300 0.113 0.000 1.131 252 R CA 1.255 57.407 56.100 0.086 0.000 0.960 252 R CB -0.146 30.174 30.300 0.033 0.000 0.856 252 R HN 0.251 nan 8.270 nan 0.000 0.436 253 L N 0.099 121.385 121.223 0.103 0.000 2.093 253 L HA -0.153 4.189 4.340 0.002 0.000 0.208 253 L C 2.326 179.306 176.870 0.183 0.000 1.085 253 L CA 1.055 55.998 54.840 0.171 0.000 0.755 253 L CB -0.272 41.920 42.059 0.223 0.000 0.904 253 L HN 0.248 nan 8.230 nan 0.000 0.435 254 I N -0.529 120.153 120.570 0.188 0.000 2.179 254 I HA -0.337 3.834 4.170 0.002 0.000 0.242 254 I C 2.658 178.834 176.117 0.098 0.000 1.088 254 I CA 1.249 62.628 61.300 0.130 0.000 1.357 254 I CB -0.237 37.841 38.000 0.129 0.000 1.051 254 I HN 0.317 nan 8.210 nan 0.000 0.409 255 Q N 1.143 121.004 119.800 0.102 0.000 2.133 255 Q HA -0.216 4.125 4.340 0.002 0.000 0.208 255 Q C 1.877 177.929 176.000 0.087 0.000 0.991 255 Q CA 1.987 57.843 55.803 0.088 0.000 0.867 255 Q CB -0.159 28.635 28.738 0.095 0.000 0.911 255 Q HN 0.754 nan 8.270 nan 0.000 0.417 256 I N -2.658 117.976 120.570 0.107 0.000 3.891 256 I HA 0.177 4.349 4.170 0.002 0.000 0.331 256 I C -0.668 175.502 176.117 0.088 0.000 1.406 256 I CA -0.231 61.129 61.300 0.098 0.000 1.139 256 I CB -0.148 37.927 38.000 0.124 0.000 1.056 256 I HN 0.129 nan 8.210 nan 0.000 0.399 257 Q N 1.316 121.164 119.800 0.080 0.000 2.426 257 Q HA -0.248 4.094 4.340 0.002 0.000 0.359 257 Q C 1.309 177.352 176.000 0.072 0.000 1.381 257 Q CA 0.414 56.255 55.803 0.063 0.000 1.060 257 Q CB -0.842 27.923 28.738 0.045 0.000 1.253 257 Q HN 0.822 nan 8.270 nan 0.000 0.363 258 A N -0.649 122.233 122.820 0.104 0.000 2.016 258 A HA 0.128 4.449 4.320 0.002 0.000 0.217 258 A C 0.938 178.579 177.584 0.094 0.000 1.162 258 A CA 1.248 53.358 52.037 0.122 0.000 0.662 258 A CB 0.215 19.327 19.000 0.188 0.000 0.812 258 A HN 0.980 nan 8.150 nan 0.000 0.450 259 C N -4.104 115.234 119.300 0.063 0.000 3.321 259 C HA 0.612 5.073 4.460 0.002 0.000 0.329 259 C C 0.151 175.114 174.990 -0.045 0.000 1.394 259 C CA -0.430 58.606 59.018 0.029 0.000 1.291 259 C CB 0.741 28.518 27.740 0.063 0.000 1.606 259 C HN 0.311 nan 8.230 nan 0.000 0.463 260 D N 0.951 121.317 120.400 -0.056 0.000 2.240 260 D HA 0.115 4.756 4.640 0.002 0.000 0.206 260 D C 0.868 177.066 176.300 -0.171 0.000 0.963 260 D CA 1.594 55.544 54.000 -0.083 0.000 0.863 260 D CB 0.454 41.235 40.800 -0.031 0.000 0.973 260 D HN 0.895 nan 8.370 nan 0.000 0.501 261 S N -0.685 114.890 115.700 -0.208 0.000 2.625 261 S HA 0.583 5.055 4.470 0.002 0.000 0.271 261 S C -1.037 173.441 174.600 -0.204 0.000 1.161 261 S CA -0.948 57.084 58.200 -0.280 0.000 0.820 261 S CB 1.634 64.727 63.200 -0.180 0.000 1.137 261 S HN -0.151 nan 8.310 nan 0.000 0.470 262 F N 1.509 121.415 119.950 -0.074 0.000 2.470 262 F HA 0.612 5.140 4.527 0.002 0.000 0.329 262 F C 0.496 176.236 175.800 -0.100 0.000 1.072 262 F CA -1.512 56.444 58.000 -0.074 0.000 0.989 262 F CB 1.256 40.230 39.000 -0.044 0.000 1.193 262 F HN 0.684 nan 8.300 nan 0.000 0.481 263 N N 2.583 121.355 118.700 0.120 0.000 2.558 263 N HA 0.245 4.987 4.740 0.002 0.000 0.242 263 N C -1.546 173.975 175.510 0.018 0.000 0.979 263 N CA -0.408 52.654 53.050 0.020 0.000 0.931 263 N CB 0.692 39.151 38.487 -0.047 0.000 1.122 263 N HN 0.559 nan 8.380 nan 0.000 0.508 264 L N 3.469 124.720 121.223 0.047 0.000 2.290 264 L HA 0.455 4.797 4.340 0.002 0.000 0.284 264 L C -0.498 176.405 176.870 0.054 0.000 1.078 264 L CA 0.240 55.103 54.840 0.038 0.000 0.815 264 L CB 0.300 42.398 42.059 0.065 0.000 1.162 264 L HN 0.380 nan 8.230 nan 0.000 0.435 265 K N 5.698 126.128 120.400 0.050 0.000 2.482 265 K HA 0.313 4.635 4.320 0.002 0.000 0.251 265 K C 0.509 177.173 176.600 0.107 0.000 0.936 265 K CA -0.695 55.642 56.287 0.085 0.000 0.791 265 K CB 2.085 34.642 32.500 0.094 0.000 1.213 265 K HN 0.597 nan 8.250 nan 0.000 0.428 266 L N 0.819 122.093 121.223 0.085 0.000 2.131 266 L HA -0.224 4.117 4.340 0.002 0.000 0.210 266 L C 2.111 179.042 176.870 0.101 0.000 1.092 266 L CA 1.546 56.427 54.840 0.068 0.000 0.759 266 L CB -0.611 41.466 42.059 0.030 0.000 0.903 266 L HN 0.701 nan 8.230 nan 0.000 0.435 267 S N 0.079 115.879 115.700 0.167 0.000 2.370 267 S HA -0.209 4.262 4.470 0.002 0.000 0.226 267 S C 1.868 176.595 174.600 0.211 0.000 1.033 267 S CA 1.104 59.411 58.200 0.179 0.000 1.011 267 S CB -0.311 63.058 63.200 0.281 0.000 0.852 267 S HN 0.436 nan 8.310 nan 0.000 0.457 268 K N 1.599 122.152 120.400 0.256 0.000 2.155 268 K HA 0.037 4.358 4.320 0.002 0.000 0.203 268 K C 2.181 178.832 176.600 0.084 0.000 1.052 268 K CA 1.327 57.720 56.287 0.176 0.000 0.948 268 K CB -0.203 32.382 32.500 0.142 0.000 0.728 268 K HN 0.594 nan 8.250 nan 0.000 0.448 269 S N -0.213 115.527 115.700 0.066 0.000 2.575 269 S HA 0.328 4.799 4.470 0.002 0.000 0.215 269 S C 0.926 175.551 174.600 0.042 0.000 0.966 269 S CA 0.171 58.391 58.200 0.033 0.000 0.911 269 S CB 0.527 63.735 63.200 0.013 0.000 0.780 269 S HN 0.273 nan 8.310 nan 0.000 0.514 270 A N -0.447 122.405 122.820 0.052 0.000 2.887 270 A HA 0.265 4.586 4.320 0.002 0.000 0.257 270 A C 1.175 178.803 177.584 0.073 0.000 1.372 270 A CA 0.676 52.743 52.037 0.049 0.000 0.879 270 A CB -1.872 17.147 19.000 0.031 0.000 1.082 270 A HN 2.281 nan 8.150 nan 0.000 0.703 271 G N -2.608 106.236 108.800 0.073 0.000 2.334 271 G HA2 0.306 4.267 3.960 0.002 0.000 0.315 271 G HA3 0.306 4.267 3.960 0.002 0.000 0.315 271 G C 0.362 175.297 174.900 0.058 0.000 1.284 271 G CA -0.205 44.949 45.100 0.090 0.000 0.985 271 G HN 0.827 nan 8.290 nan 0.000 0.504 272 I N 0.673 121.265 120.570 0.037 0.000 2.233 272 I HA -0.087 4.084 4.170 0.002 0.000 0.243 272 I C 3.086 179.193 176.117 -0.017 0.000 1.093 272 I CA 2.033 63.268 61.300 -0.108 0.000 1.380 272 I CB -0.608 37.076 38.000 -0.527 0.000 1.067 272 I HN 0.680 nan 8.210 nan 0.000 0.413 273 T N 0.641 115.300 114.554 0.175 0.000 2.592 273 T HA -0.311 4.040 4.350 0.002 0.000 0.267 273 T C 1.693 176.440 174.700 0.078 0.000 1.060 273 T CA 2.439 64.658 62.100 0.199 0.000 1.167 273 T CB -0.587 68.410 68.868 0.216 0.000 0.863 273 T HN 0.304 nan 8.240 nan 0.000 0.431 274 N N 0.799 119.530 118.700 0.052 0.000 2.354 274 N HA 0.101 4.842 4.740 0.002 0.000 0.179 274 N C 1.873 177.373 175.510 -0.016 0.000 1.021 274 N CA 0.923 53.975 53.050 0.003 0.000 0.887 274 N CB -0.369 38.118 38.487 0.001 0.000 0.974 274 N HN 0.384 nan 8.380 nan 0.000 0.437 275 A N 0.646 123.464 122.820 -0.003 0.000 1.940 275 A HA -0.120 4.201 4.320 0.002 0.000 0.219 275 A C 2.135 179.713 177.584 -0.010 0.000 1.176 275 A CA 1.053 53.085 52.037 -0.009 0.000 0.631 275 A CB -0.847 18.153 19.000 -0.001 0.000 0.814 275 A HN 0.370 nan 8.150 nan 0.000 0.446 276 L N -0.334 120.883 121.223 -0.011 0.000 2.079 276 L HA -0.247 4.094 4.340 0.002 0.000 0.210 276 L C 2.421 179.283 176.870 -0.013 0.000 1.081 276 L CA 1.363 56.198 54.840 -0.008 0.000 0.752 276 L CB -0.711 41.346 42.059 -0.002 0.000 0.896 276 L HN 0.422 nan 8.230 nan 0.000 0.433 277 N N 0.397 119.080 118.700 -0.028 0.000 2.084 277 N HA -0.135 4.607 4.740 0.002 0.000 0.190 277 N C 1.929 177.411 175.510 -0.047 0.000 1.030 277 N CA 1.385 54.404 53.050 -0.052 0.000 0.849 277 N CB -0.183 38.247 38.487 -0.096 0.000 1.012 277 N HN 0.314 nan 8.380 nan 0.000 0.423 278 I N 1.105 121.645 120.570 -0.051 0.000 2.208 278 I HA -0.258 3.913 4.170 0.002 0.000 0.245 278 I C 2.065 178.211 176.117 0.048 0.000 1.097 278 I CA 0.939 62.216 61.300 -0.037 0.000 1.363 278 I CB -0.231 37.715 38.000 -0.090 0.000 1.051 278 I HN 0.065 nan 8.210 nan 0.000 0.413 279 I N 0.303 120.894 120.570 0.036 0.000 2.179 279 I HA -0.310 3.861 4.170 0.002 0.000 0.242 279 I C 2.772 178.907 176.117 0.030 0.000 1.088 279 I CA 1.245 62.575 61.300 0.050 0.000 1.357 279 I CB -0.335 37.685 38.000 0.033 0.000 1.051 279 I HN 0.156 nan 8.210 nan 0.000 0.409 280 R N 1.383 121.888 120.500 0.008 0.000 2.094 280 R HA -0.189 4.153 4.340 0.002 0.000 0.239 280 R C 2.200 178.494 176.300 -0.010 0.000 1.137 280 R CA 1.803 57.898 56.100 -0.009 0.000 0.943 280 R CB -0.650 29.639 30.300 -0.019 0.000 0.850 280 R HN 0.263 nan 8.270 nan 0.000 0.433 281 L N -0.186 121.045 121.223 0.013 0.000 2.012 281 L HA -0.186 4.155 4.340 0.002 0.000 0.210 281 L C 2.623 179.518 176.870 0.043 0.000 1.073 281 L CA 1.536 56.397 54.840 0.035 0.000 0.748 281 L CB -0.762 41.342 42.059 0.074 0.000 0.891 281 L HN 0.399 nan 8.230 nan 0.000 0.431 282 A N -0.246 122.633 122.820 0.098 0.000 1.940 282 A HA -0.244 4.078 4.320 0.002 0.000 0.219 282 A C 2.153 179.693 177.584 -0.074 0.000 1.176 282 A CA 1.863 53.914 52.037 0.023 0.000 0.631 282 A CB -0.464 18.592 19.000 0.093 0.000 0.814 282 A HN 0.485 nan 8.150 nan 0.000 0.446 283 E N -0.468 119.691 120.200 -0.070 0.000 2.017 283 E HA -0.242 4.109 4.350 0.002 0.000 0.193 283 E C 2.252 178.683 176.600 -0.281 0.000 0.997 283 E CA 1.502 57.822 56.400 -0.133 0.000 0.804 283 E CB -0.258 29.392 29.700 -0.083 0.000 0.757 283 E HN 0.728 nan 8.360 nan 0.000 0.448 284 Q N -0.396 119.280 119.800 -0.207 0.000 2.297 284 Q HA -0.116 4.225 4.340 0.002 0.000 0.208 284 Q C 1.388 177.203 176.000 -0.308 0.000 0.981 284 Q CA 1.144 56.802 55.803 -0.241 0.000 0.876 284 Q CB 0.050 28.726 28.738 -0.103 0.000 0.921 284 Q HN 0.178 nan 8.270 nan 0.000 0.446 285 A N -0.543 122.135 122.820 -0.235 0.000 2.465 285 A HA 0.067 4.388 4.320 0.002 0.000 0.255 285 A C -0.555 176.990 177.584 -0.064 0.000 1.274 285 A CA -0.392 51.577 52.037 -0.115 0.000 0.920 285 A CB -0.025 18.943 19.000 -0.054 0.000 1.033 285 A HN 0.396 nan 8.150 nan 0.000 0.516 286 H N -1.240 117.807 119.070 -0.040 0.000 2.626 286 H HA -0.160 4.397 4.556 0.002 0.000 0.317 286 H C -0.195 175.091 175.328 -0.070 0.000 1.140 286 H CA 1.259 57.280 56.048 -0.044 0.000 1.134 286 H CB -1.628 28.115 29.762 -0.031 0.000 1.486 286 H HN 0.568 nan 8.280 nan 0.000 0.417 287 M N 2.045 121.607 119.600 -0.063 0.000 2.149 287 M HA 0.253 4.735 4.480 0.002 0.000 0.342 287 M C -2.003 174.232 176.300 -0.108 0.000 1.068 287 M CA -1.519 53.699 55.300 -0.137 0.000 0.991 287 M CB 1.872 34.271 32.600 -0.335 0.000 1.596 287 M HN -0.130 nan 8.290 nan 0.000 0.439 288 P HA 0.086 nan 4.420 nan 0.000 0.266 288 P C -1.028 176.264 177.300 -0.014 0.000 1.195 288 P CA -0.147 62.945 63.100 -0.014 0.000 0.768 288 P CB 0.653 32.424 31.700 0.119 0.000 0.838 289 V N 3.639 123.551 119.914 -0.004 0.000 2.604 289 V HA 0.320 4.441 4.120 0.002 0.000 0.305 289 V C 0.266 176.373 176.094 0.021 0.000 1.043 289 V CA -0.557 61.765 62.300 0.036 0.000 0.888 289 V CB 1.638 33.493 31.823 0.054 0.000 0.995 289 V HN 0.545 nan 8.190 nan 0.000 0.429 290 Q N 3.144 122.967 119.800 0.038 0.000 2.271 290 Q HA 0.619 4.960 4.340 0.002 0.000 0.258 290 Q C -1.475 174.521 176.000 -0.005 0.000 0.936 290 Q CA -0.480 55.316 55.803 -0.013 0.000 0.909 290 Q CB 1.993 30.717 28.738 -0.023 0.000 1.253 290 Q HN 0.586 nan 8.270 nan 0.000 0.440 291 V N 3.943 123.852 119.914 -0.008 0.000 2.465 291 V HA 0.678 4.799 4.120 0.002 0.000 0.279 291 V C 0.595 176.845 176.094 0.260 0.000 1.045 291 V CA 0.169 62.573 62.300 0.173 0.000 0.938 291 V CB 0.945 32.978 31.823 0.350 0.000 0.986 291 V HN 0.950 nan 8.190 nan 0.000 0.467 292 G N 2.511 111.475 108.800 0.273 0.000 3.183 292 G HA2 0.910 4.872 3.960 0.002 0.000 0.247 292 G HA3 0.910 4.872 3.960 0.002 0.000 0.247 292 G C -0.290 174.781 174.900 0.284 0.000 1.211 292 G CA -0.123 45.172 45.100 0.325 0.000 0.835 292 G HN 1.140 nan 8.290 nan 0.000 0.604 293 G N -2.222 106.656 108.800 0.129 0.000 2.428 293 G HA2 0.516 4.477 3.960 0.002 0.000 0.305 293 G HA3 0.516 4.477 3.960 0.002 0.000 0.305 293 G C -1.039 173.701 174.900 -0.267 0.000 1.260 293 G CA -0.396 44.666 45.100 -0.063 0.000 0.853 293 G HN 0.400 nan 8.290 nan 0.000 0.480 294 F N -1.389 118.615 119.950 0.090 0.000 2.126 294 F HA 0.587 5.115 4.527 0.002 0.000 0.203 294 F C 1.150 177.069 175.800 0.199 0.000 1.230 294 F CA -0.236 57.836 58.000 0.120 0.000 1.271 294 F CB 0.054 39.161 39.000 0.179 0.000 1.758 294 F HN 0.144 nan 8.300 nan 0.000 0.304 295 L N 0.687 122.187 121.223 0.463 0.000 3.141 295 L HA 0.312 4.654 4.340 0.002 0.000 0.267 295 L C -0.721 176.426 176.870 0.462 0.000 1.281 295 L CA -0.006 55.073 54.840 0.399 0.000 1.037 295 L CB -0.506 41.745 42.059 0.320 0.000 1.407 295 L HN 0.111 nan 8.230 nan 0.000 0.566 296 E N -0.182 120.231 120.200 0.354 0.000 2.436 296 E HA 0.179 4.530 4.350 0.002 0.000 0.262 296 E C 0.894 177.738 176.600 0.408 0.000 1.063 296 E CA 0.240 56.791 56.400 0.251 0.000 0.944 296 E CB 0.463 30.070 29.700 -0.156 0.000 0.950 296 E HN 0.351 nan 8.360 nan 0.000 0.444 297 S N 2.165 118.071 115.700 0.344 0.000 2.625 297 S HA 0.122 4.593 4.470 0.002 0.000 0.258 297 S C 0.977 175.632 174.600 0.091 0.000 1.256 297 S CA -0.400 57.868 58.200 0.112 0.000 0.983 297 S CB 0.624 63.989 63.200 0.274 0.000 1.032 297 S HN 0.533 nan 8.310 nan 0.000 0.572 298 R N -0.559 119.914 120.500 -0.045 0.000 2.241 298 R HA 0.003 4.344 4.340 0.002 0.000 0.224 298 R C 2.075 178.363 176.300 -0.020 0.000 1.101 298 R CA 0.921 57.031 56.100 0.016 0.000 0.995 298 R CB -0.770 29.519 30.300 -0.018 0.000 0.870 298 R HN 0.649 nan 8.270 nan 0.000 0.463 299 L N -0.218 120.959 121.223 -0.076 0.000 2.044 299 L HA -0.015 4.327 4.340 0.002 0.000 0.205 299 L C 2.250 179.092 176.870 -0.046 0.000 1.075 299 L CA 1.711 56.472 54.840 -0.132 0.000 0.747 299 L CB -0.535 41.360 42.059 -0.273 0.000 0.903 299 L HN 0.157 nan 8.230 nan 0.000 0.435 300 G N -0.748 108.041 108.800 -0.018 0.000 2.421 300 G HA2 -0.289 3.672 3.960 0.002 0.000 0.216 300 G HA3 -0.289 3.672 3.960 0.002 0.000 0.216 300 G C 1.286 176.045 174.900 -0.234 0.000 1.171 300 G CA 0.828 45.862 45.100 -0.110 0.000 0.775 300 G HN 0.384 nan 8.290 nan 0.000 0.543 301 F N 1.322 121.185 119.950 -0.146 0.000 2.502 301 F HA 0.054 4.582 4.527 0.002 0.000 0.298 301 F C 2.933 178.491 175.800 -0.403 0.000 1.111 301 F CA 1.275 59.063 58.000 -0.352 0.000 1.445 301 F CB -0.316 38.457 39.000 -0.378 0.000 1.081 301 F HN 0.024 nan 8.300 nan 0.000 0.558 302 T N -0.403 114.104 114.554 -0.079 0.000 2.821 302 T HA -0.147 4.204 4.350 0.002 0.000 0.267 302 T C 2.341 177.068 174.700 0.045 0.000 1.046 302 T CA 1.211 63.272 62.100 -0.065 0.000 1.139 302 T CB -0.441 68.419 68.868 -0.012 0.000 0.871 302 T HN 0.294 nan 8.240 nan 0.000 0.454 303 A N 1.463 124.300 122.820 0.030 0.000 1.898 303 A HA 0.195 4.516 4.320 0.002 0.000 0.216 303 A C 2.647 180.249 177.584 0.030 0.000 1.181 303 A CA 1.734 53.811 52.037 0.067 0.000 0.620 303 A CB -1.101 17.902 19.000 0.005 0.000 0.819 303 A HN 0.488 nan 8.150 nan 0.000 0.442 304 A N -0.041 122.727 122.820 -0.088 0.000 1.908 304 A HA 0.110 4.432 4.320 0.002 0.000 0.218 304 A C 2.501 180.094 177.584 0.015 0.000 1.181 304 A CA 2.237 54.235 52.037 -0.064 0.000 0.627 304 A CB -1.022 17.861 19.000 -0.195 0.000 0.818 304 A HN 1.077 nan 8.150 nan 0.000 0.445 305 A N -1.390 121.340 122.820 -0.151 0.000 1.930 305 A HA -0.178 4.143 4.320 0.002 0.000 0.217 305 A C 2.049 179.628 177.584 -0.008 0.000 1.175 305 A CA 1.515 53.526 52.037 -0.044 0.000 0.627 305 A CB -0.912 17.965 19.000 -0.206 0.000 0.815 305 A HN 0.672 nan 8.150 nan 0.000 0.443 306 H N -0.720 118.372 119.070 0.036 0.000 2.353 306 H HA -0.091 4.466 4.556 0.001 0.000 0.300 306 H C 2.277 177.673 175.328 0.113 0.000 1.090 306 H CA 1.874 57.989 56.048 0.110 0.000 1.327 306 H CB -0.278 29.552 29.762 0.114 0.000 1.383 306 H HN 0.303 nan 8.280 nan 0.000 0.508 307 V N 1.087 121.121 119.914 0.201 0.000 2.427 307 V HA -0.187 3.935 4.120 0.002 0.000 0.248 307 V C 2.772 178.958 176.094 0.152 0.000 1.051 307 V CA 1.222 63.602 62.300 0.133 0.000 1.048 307 V CB -0.920 30.950 31.823 0.077 0.000 0.666 307 V HN 0.440 nan 8.190 nan 0.000 0.456 308 A N -0.246 122.696 122.820 0.204 0.000 2.084 308 A HA -0.145 4.176 4.320 0.002 0.000 0.221 308 A C 1.981 179.674 177.584 0.181 0.000 1.161 308 A CA 1.525 53.718 52.037 0.260 0.000 0.653 308 A CB -0.501 18.758 19.000 0.431 0.000 0.802 308 A HN 0.558 nan 8.150 nan 0.000 0.457 309 L N -0.551 120.741 121.223 0.115 0.000 2.629 309 L HA 0.059 4.400 4.340 0.002 0.000 0.230 309 L C 1.534 178.460 176.870 0.093 0.000 1.151 309 L CA -0.215 54.660 54.840 0.058 0.000 0.924 309 L CB 0.248 42.277 42.059 -0.050 0.000 1.137 309 L HN 0.183 nan 8.230 nan 0.000 0.457 310 V N -1.717 118.258 119.914 0.103 0.000 3.052 310 V HA 0.020 4.141 4.120 0.002 0.000 0.254 310 V C 0.920 177.048 176.094 0.057 0.000 1.100 310 V CA 0.739 63.090 62.300 0.085 0.000 1.112 310 V CB 0.522 32.388 31.823 0.072 0.000 0.738 310 V HN 0.435 nan 8.190 nan 0.000 0.469 311 S N -1.370 114.361 115.700 0.053 0.000 2.533 311 S HA 0.396 4.868 4.470 0.002 0.000 0.271 311 S C -0.003 174.612 174.600 0.025 0.000 1.143 311 S CA -0.694 57.525 58.200 0.032 0.000 0.891 311 S CB 1.940 65.153 63.200 0.023 0.000 1.105 311 S HN 0.094 nan 8.310 nan 0.000 0.468 312 K N 1.728 122.136 120.400 0.012 0.000 2.504 312 K HA 0.081 4.402 4.320 0.002 0.000 0.195 312 K C 1.716 178.303 176.600 -0.021 0.000 1.036 312 K CA 1.064 57.352 56.287 0.001 0.000 0.984 312 K CB -0.171 32.329 32.500 0.001 0.000 0.788 312 K HN 0.627 nan 8.250 nan 0.000 0.488 313 T N 0.073 114.615 114.554 -0.020 0.000 3.023 313 T HA 0.108 4.459 4.350 0.002 0.000 0.266 313 T C 0.402 175.062 174.700 -0.067 0.000 1.093 313 T CA 0.233 62.310 62.100 -0.038 0.000 1.129 313 T CB -0.011 68.840 68.868 -0.028 0.000 0.899 313 T HN 0.039 nan 8.240 nan 0.000 0.491 314 I N 1.804 122.344 120.570 -0.051 0.000 2.416 314 I HA 0.179 4.351 4.170 0.002 0.000 0.288 314 I C 1.114 177.107 176.117 -0.206 0.000 1.051 314 I CA -0.502 60.738 61.300 -0.099 0.000 1.375 314 I CB 0.926 38.924 38.000 -0.003 0.000 1.407 314 I HN 0.366 nan 8.210 nan 0.000 0.516 315 C N 3.258 122.277 119.300 -0.468 0.000 4.095 315 C HA 0.357 4.819 4.460 0.002 0.000 0.327 315 C C -0.285 174.094 174.990 -1.019 0.000 1.811 315 C CA -0.590 58.050 59.018 -0.631 0.000 1.785 315 C CB -1.254 26.151 27.740 -0.560 0.000 3.120 315 C HN 0.572 nan 8.230 nan 0.000 0.621 316 Y N 0.322 120.155 120.300 -0.778 0.000 2.485 316 Y HA 0.734 5.285 4.550 0.002 0.000 0.345 316 Y C -0.577 174.709 175.900 -1.023 0.000 0.998 316 Y CA -1.031 56.685 58.100 -0.639 0.000 1.059 316 Y CB 1.092 39.436 38.460 -0.193 0.000 1.234 316 Y HN 0.194 nan 8.280 nan 0.000 0.461 317 Y N 0.314 120.570 120.300 -0.074 0.000 2.421 317 Y HA 0.396 4.948 4.550 0.003 0.000 0.339 317 Y C -1.029 174.602 175.900 -0.448 0.000 0.996 317 Y CA -1.377 56.440 58.100 -0.471 0.000 1.046 317 Y CB 1.977 40.007 38.460 -0.717 0.000 1.226 317 Y HN 0.479 nan 8.280 nan 0.000 0.445 318 D N 2.653 122.841 120.400 -0.353 0.000 2.404 318 D HA 0.354 4.995 4.640 0.002 0.000 0.267 318 D C -1.288 175.062 176.300 0.083 0.000 1.194 318 D CA -0.325 53.605 54.000 -0.117 0.000 0.910 318 D CB 0.151 40.942 40.800 -0.015 0.000 1.090 318 D HN 0.320 nan 8.370 nan 0.000 0.511 319 F N 1.716 121.594 119.950 -0.120 0.000 2.841 319 F HA 0.181 4.710 4.527 0.002 0.000 0.358 319 F C 1.211 176.651 175.800 -0.599 0.000 1.261 319 F CA -0.826 56.883 58.000 -0.485 0.000 1.233 319 F CB 0.337 39.202 39.000 -0.225 0.000 1.008 319 F HN 0.278 nan 8.300 nan 0.000 0.507 320 D N -1.568 118.617 120.400 -0.357 0.000 2.240 320 D HA -0.107 4.535 4.640 0.002 0.000 0.206 320 D C 1.705 177.677 176.300 -0.547 0.000 0.963 320 D CA 1.279 55.014 54.000 -0.442 0.000 0.863 320 D CB -0.964 39.420 40.800 -0.693 0.000 0.973 320 D HN 0.253 nan 8.370 nan 0.000 0.501 321 T N -0.496 113.751 114.554 -0.512 0.000 2.778 321 T HA -0.116 4.235 4.350 0.002 0.000 0.269 321 T C -0.796 173.706 174.700 -0.330 0.000 1.050 321 T CA 1.115 62.996 62.100 -0.366 0.000 1.137 321 T CB -1.616 67.136 68.868 -0.194 0.000 0.860 321 T HN 0.133 nan 8.240 nan 0.000 0.468 322 P HA 0.039 nan 4.420 nan 0.000 0.218 322 P C 1.470 178.389 177.300 -0.635 0.000 1.148 322 P CA 0.768 63.341 63.100 -0.878 0.000 0.822 322 P CB -0.361 30.978 31.700 -0.602 0.000 0.784 323 L N -2.170 118.778 121.223 -0.460 0.000 2.456 323 L HA -0.035 4.306 4.340 0.002 0.000 0.224 323 L C 2.065 178.919 176.870 -0.027 0.000 1.148 323 L CA 1.027 55.718 54.840 -0.248 0.000 0.825 323 L CB -0.814 41.169 42.059 -0.128 0.000 0.937 323 L HN 0.052 nan 8.230 nan 0.000 0.450 324 M N -1.459 118.144 119.600 0.005 0.000 2.502 324 M HA 0.103 4.584 4.480 0.002 0.000 0.243 324 M C -0.112 176.348 176.300 0.266 0.000 1.130 324 M CA 0.089 55.472 55.300 0.138 0.000 1.055 324 M CB 0.226 32.873 32.600 0.079 0.000 1.457 324 M HN -0.071 nan 8.290 nan 0.000 0.488 325 F N 1.448 121.375 119.950 -0.037 0.000 2.471 325 F HA 0.049 4.577 4.527 0.002 0.000 0.353 325 F C 1.612 177.407 175.800 -0.008 0.000 1.113 325 F CA -0.355 57.636 58.000 -0.016 0.000 1.262 325 F CB 0.253 39.243 39.000 -0.018 0.000 1.146 325 F HN 0.074 nan 8.300 nan 0.000 0.578 326 E N 1.087 121.364 120.200 0.128 0.000 2.204 326 E HA 0.104 4.455 4.350 0.002 0.000 0.194 326 E C -0.169 176.487 176.600 0.093 0.000 0.989 326 E CA 0.825 57.274 56.400 0.080 0.000 0.824 326 E CB 0.245 29.966 29.700 0.035 0.000 0.756 326 E HN 0.560 nan 8.360 nan 0.000 0.477 327 A N 0.550 123.450 122.820 0.134 0.000 2.547 327 A HA 0.254 4.575 4.320 0.002 0.000 0.297 327 A C -1.725 175.943 177.584 0.140 0.000 1.056 327 A CA -0.786 51.313 52.037 0.103 0.000 0.688 327 A CB 1.558 20.598 19.000 0.067 0.000 1.282 327 A HN -0.014 nan 8.150 nan 0.000 0.400 328 D N 3.172 123.604 120.400 0.054 0.000 2.428 328 D HA 0.447 5.089 4.640 0.002 0.000 0.221 328 D C -1.530 174.724 176.300 -0.075 0.000 1.123 328 D CA -1.481 52.523 54.000 0.007 0.000 0.869 328 D CB 1.328 42.102 40.800 -0.043 0.000 1.032 328 D HN 0.258 nan 8.370 nan 0.000 0.506 329 P HA 0.071 nan 4.420 nan 0.000 0.255 329 P C 0.125 177.308 177.300 -0.195 0.000 1.248 329 P CA -0.161 62.708 63.100 -0.386 0.000 0.807 329 P CB 0.525 31.572 31.700 -1.089 0.000 1.150 330 V N 1.528 121.342 119.914 -0.166 0.000 2.649 330 V HA 0.219 4.340 4.120 0.002 0.000 0.292 330 V C 0.828 176.793 176.094 -0.215 0.000 1.055 330 V CA -0.451 61.681 62.300 -0.280 0.000 1.023 330 V CB 1.112 32.767 31.823 -0.281 0.000 0.992 330 V HN 0.037 nan 8.190 nan 0.000 0.480 331 R N 2.771 123.112 120.500 -0.264 0.000 2.338 331 R HA 0.601 4.942 4.340 0.002 0.000 0.317 331 R C 0.622 176.809 176.300 -0.188 0.000 0.968 331 R CA 0.743 56.737 56.100 -0.177 0.000 0.849 331 R CB 0.995 31.209 30.300 -0.143 0.000 1.128 331 R HN 1.078 nan 8.270 nan 0.000 0.448 332 G N 2.586 111.313 108.800 -0.123 0.000 2.512 332 G HA2 0.040 4.002 3.960 0.002 0.000 0.254 332 G HA3 0.040 4.002 3.960 0.002 0.000 0.254 332 G C 0.343 175.181 174.900 -0.102 0.000 1.199 332 G CA -0.356 44.684 45.100 -0.099 0.000 0.941 332 G HN 1.533 nan 8.290 nan 0.000 0.569 333 G N -1.181 107.566 108.800 -0.088 0.000 2.796 333 G HA2 0.267 4.228 3.960 0.002 0.000 0.226 333 G HA3 0.267 4.228 3.960 0.002 0.000 0.226 333 G C 0.521 175.374 174.900 -0.078 0.000 1.381 333 G CA 0.657 45.709 45.100 -0.081 0.000 0.867 333 G HN 2.465 nan 8.290 nan 0.000 0.552 334 I N -1.842 118.666 120.570 -0.104 0.000 2.815 334 I HA 0.505 4.676 4.170 0.002 0.000 0.291 334 I C 0.890 176.936 176.117 -0.119 0.000 1.209 334 I CA -0.487 60.717 61.300 -0.160 0.000 1.431 334 I CB 0.858 38.705 38.000 -0.254 0.000 1.351 334 I HN 1.116 nan 8.210 nan 0.000 0.585 335 V N 6.886 126.719 119.914 -0.135 0.000 2.513 335 V HA 0.447 4.568 4.120 0.002 0.000 0.299 335 V C -0.925 175.111 176.094 -0.097 0.000 1.035 335 V CA -0.552 61.723 62.300 -0.041 0.000 0.889 335 V CB 1.379 33.188 31.823 -0.024 0.000 0.988 335 V HN 0.646 nan 8.190 nan 0.000 0.440 336 Y N 5.391 125.670 120.300 -0.036 0.000 2.365 336 Y HA 0.479 5.030 4.550 0.001 0.000 0.340 336 Y C 0.852 176.729 175.900 -0.038 0.000 1.016 336 Y CA -0.003 58.087 58.100 -0.016 0.000 1.196 336 Y CB 1.076 39.548 38.460 0.021 0.000 1.167 336 Y HN 0.684 nan 8.280 nan 0.000 0.509 337 Q N 1.876 121.701 119.800 0.042 0.000 2.364 337 Q HA 0.311 4.652 4.340 0.002 0.000 0.204 337 Q C -0.579 175.391 176.000 -0.050 0.000 1.002 337 Q CA -1.235 54.561 55.803 -0.012 0.000 1.012 337 Q CB 0.986 29.697 28.738 -0.045 0.000 1.188 337 Q HN 0.588 nan 8.270 nan 0.000 0.522 338 Q N 0.247 119.997 119.800 -0.084 0.000 2.421 338 Q HA 0.198 4.539 4.340 0.002 0.000 0.255 338 Q C -0.548 175.356 176.000 -0.159 0.000 1.013 338 Q CA -0.088 55.629 55.803 -0.142 0.000 0.895 338 Q CB 0.541 29.210 28.738 -0.114 0.000 1.271 338 Q HN 0.548 nan 8.270 nan 0.000 0.460 339 R N -0.064 120.287 120.500 -0.248 0.000 3.954 339 R HA -0.199 4.143 4.340 0.002 0.000 0.422 339 R C 0.733 176.949 176.300 -0.139 0.000 1.091 339 R CA 0.406 56.391 56.100 -0.193 0.000 1.168 339 R CB -2.388 27.858 30.300 -0.091 0.000 1.752 339 R HN 1.236 nan 8.270 nan 0.000 0.547 340 G N 0.505 109.184 108.800 -0.202 0.000 2.179 340 G HA2 -0.317 3.644 3.960 0.002 0.000 0.257 340 G HA3 -0.317 3.644 3.960 0.002 0.000 0.257 340 G C 0.246 175.196 174.900 0.084 0.000 1.010 340 G CA 0.415 45.589 45.100 0.124 0.000 0.736 340 G HN 0.414 nan 8.290 nan 0.000 0.513 341 I N 1.185 121.744 120.570 -0.017 0.000 2.496 341 I HA 0.234 4.405 4.170 0.002 0.000 0.285 341 I C 0.698 176.745 176.117 -0.117 0.000 1.080 341 I CA -0.401 60.856 61.300 -0.070 0.000 1.404 341 I CB 0.677 38.630 38.000 -0.079 0.000 1.403 341 I HN -0.052 nan 8.210 nan 0.000 0.539 342 I N 6.089 126.548 120.570 -0.184 0.000 2.377 342 I HA 0.321 4.492 4.170 0.002 0.000 0.293 342 I C 0.059 176.040 176.117 -0.227 0.000 0.987 342 I CA -0.362 60.782 61.300 -0.260 0.000 1.185 342 I CB 1.468 39.309 38.000 -0.266 0.000 1.341 342 I HN 0.643 nan 8.210 nan 0.000 0.455 343 E N 4.875 124.946 120.200 -0.215 0.000 2.158 343 E HA 0.472 4.823 4.350 0.002 0.000 0.271 343 E C -1.335 175.147 176.600 -0.196 0.000 0.911 343 E CA -0.601 55.690 56.400 -0.181 0.000 0.767 343 E CB 2.084 31.707 29.700 -0.129 0.000 1.120 343 E HN 0.343 nan 8.360 nan 0.000 0.405 344 V N 6.081 125.862 119.914 -0.222 0.000 2.465 344 V HA 0.257 4.379 4.120 0.002 0.000 0.279 344 V C -2.068 173.947 176.094 -0.132 0.000 1.045 344 V CA -1.794 60.350 62.300 -0.260 0.000 0.938 344 V CB 1.015 32.597 31.823 -0.403 0.000 0.986 344 V HN 0.748 nan 8.190 nan 0.000 0.467 345 P HA 0.053 nan 4.420 nan 0.000 0.266 345 P C 0.247 177.659 177.300 0.186 0.000 1.193 345 P CA 0.258 63.390 63.100 0.053 0.000 0.770 345 P CB 0.756 32.514 31.700 0.097 0.000 0.836 346 E N -0.157 120.136 120.200 0.154 0.000 2.526 346 E HA 0.028 4.379 4.350 0.002 0.000 0.208 346 E C 0.243 176.906 176.600 0.105 0.000 0.997 346 E CA -0.034 56.482 56.400 0.194 0.000 0.961 346 E CB 0.209 29.996 29.700 0.144 0.000 1.030 346 E HN 0.572 nan 8.360 nan 0.000 0.483 347 T N -1.413 113.187 114.554 0.077 0.000 2.813 347 T HA 0.498 4.850 4.350 0.002 0.000 0.297 347 T C 0.627 175.338 174.700 0.018 0.000 1.036 347 T CA -0.392 61.729 62.100 0.035 0.000 1.044 347 T CB 1.392 70.273 68.868 0.021 0.000 0.993 347 T HN 0.104 nan 8.240 nan 0.000 0.535 348 A N 1.285 124.100 122.820 -0.008 0.000 2.531 348 A HA 0.565 4.886 4.320 0.002 0.000 0.236 348 A C 1.372 178.931 177.584 -0.041 0.000 1.062 348 A CA 0.390 52.408 52.037 -0.032 0.000 0.760 348 A CB -1.390 17.593 19.000 -0.028 0.000 0.995 348 A HN 2.387 nan 8.150 nan 0.000 0.501 349 G N 0.056 108.804 108.800 -0.087 0.000 2.584 349 G HA2 -0.173 3.789 3.960 0.002 0.000 0.229 349 G HA3 -0.173 3.789 3.960 0.002 0.000 0.229 349 G C 0.796 175.605 174.900 -0.151 0.000 1.320 349 G CA 0.067 45.102 45.100 -0.109 0.000 0.891 349 G HN 1.444 nan 8.290 nan 0.000 0.573 350 L N 1.046 122.203 121.223 -0.111 0.000 2.079 350 L HA 0.172 4.513 4.340 0.002 0.000 0.210 350 L C 2.435 179.324 176.870 0.032 0.000 1.081 350 L CA 2.476 57.252 54.840 -0.107 0.000 0.752 350 L CB -0.742 41.309 42.059 -0.015 0.000 0.896 350 L HN 2.534 nan 8.230 nan 0.000 0.433 351 G N -0.800 108.012 108.800 0.021 0.000 2.137 351 G HA2 -0.158 3.804 3.960 0.002 0.000 0.237 351 G HA3 -0.158 3.804 3.960 0.002 0.000 0.237 351 G C 0.031 174.922 174.900 -0.015 0.000 1.002 351 G CA 0.285 45.411 45.100 0.044 0.000 0.702 351 G HN 0.868 nan 8.290 nan 0.000 0.515 352 A N -1.669 121.101 122.820 -0.083 0.000 2.587 352 A HA 1.115 5.436 4.320 0.002 0.000 0.293 352 A C 0.312 177.652 177.584 -0.407 0.000 1.087 352 A CA 0.188 52.098 52.037 -0.211 0.000 0.692 352 A CB 1.440 20.317 19.000 -0.205 0.000 1.291 352 A HN 2.025 nan 8.150 nan 0.000 0.407 353 G N -1.053 107.382 108.800 -0.609 0.000 2.634 353 G HA2 0.580 4.541 3.960 0.002 0.000 0.309 353 G HA3 0.580 4.541 3.960 0.002 0.000 0.309 353 G C -1.955 172.387 174.900 -0.929 0.000 1.299 353 G CA -0.457 43.989 45.100 -1.090 0.000 0.798 353 G HN 0.624 nan 8.290 nan 0.000 0.490 354 Y N -0.049 119.954 120.300 -0.494 0.000 2.420 354 Y HA 0.611 5.162 4.550 0.002 0.000 0.334 354 Y C 0.736 176.592 175.900 -0.072 0.000 1.094 354 Y CA -0.615 57.378 58.100 -0.178 0.000 1.126 354 Y CB 1.922 40.375 38.460 -0.011 0.000 1.217 354 Y HN 0.491 nan 8.280 nan 0.000 0.462 355 Q N 2.533 122.398 119.800 0.108 0.000 2.414 355 Q HA 0.018 4.359 4.340 0.002 0.000 0.288 355 Q C -0.541 175.549 176.000 0.149 0.000 1.086 355 Q CA -0.076 55.776 55.803 0.082 0.000 0.943 355 Q CB 0.440 29.209 28.738 0.052 0.000 1.282 355 Q HN 0.546 nan 8.270 nan 0.000 0.438 356 K N 1.773 122.234 120.400 0.102 0.000 2.484 356 K HA 0.013 4.334 4.320 0.002 0.000 0.280 356 K C -0.263 176.407 176.600 0.117 0.000 1.013 356 K CA 0.508 56.856 56.287 0.101 0.000 1.029 356 K CB 0.140 32.682 32.500 0.070 0.000 0.902 356 K HN 0.789 nan 8.250 nan 0.000 0.481 357 D N -0.037 120.427 120.400 0.107 0.000 3.018 357 D HA -0.364 4.277 4.640 0.002 0.000 0.224 357 D C 0.241 176.601 176.300 0.100 0.000 1.185 357 D CA 1.663 55.714 54.000 0.084 0.000 0.858 357 D CB -1.819 39.019 40.800 0.063 0.000 1.112 357 D HN 0.805 nan 8.370 nan 0.000 0.415 358 Y N 0.582 120.899 120.300 0.027 0.000 2.184 358 Y HA 0.083 4.634 4.550 0.001 0.000 0.290 358 Y C 1.998 177.882 175.900 -0.026 0.000 1.129 358 Y CA 1.645 59.754 58.100 0.014 0.000 1.144 358 Y CB -0.388 38.094 38.460 0.037 0.000 0.995 358 Y HN 0.199 nan 8.280 nan 0.000 0.513 359 L N 0.214 121.339 121.223 -0.164 0.000 2.042 359 L HA -0.245 4.097 4.340 0.002 0.000 0.210 359 L C 2.686 179.480 176.870 -0.126 0.000 1.076 359 L CA 1.827 56.461 54.840 -0.343 0.000 0.749 359 L CB -0.945 40.914 42.059 -0.334 0.000 0.893 359 L HN 0.420 nan 8.230 nan 0.000 0.432 360 S N -0.521 115.163 115.700 -0.028 0.000 2.474 360 S HA -0.077 4.394 4.470 0.002 0.000 0.235 360 S C 1.806 176.396 174.600 -0.016 0.000 0.997 360 S CA 0.796 59.014 58.200 0.029 0.000 0.949 360 S CB -0.555 62.669 63.200 0.041 0.000 0.766 360 S HN 0.440 nan 8.310 nan 0.000 0.517 361 G N 0.458 109.203 108.800 -0.091 0.000 2.985 361 G HA2 0.372 4.334 3.960 0.002 0.000 0.209 361 G HA3 0.372 4.334 3.960 0.002 0.000 0.209 361 G C 0.096 174.916 174.900 -0.134 0.000 1.165 361 G CA -0.219 44.822 45.100 -0.099 0.000 0.776 361 G HN 0.361 nan 8.290 nan 0.000 0.541 362 L N 0.491 121.628 121.223 -0.143 0.000 2.357 362 L HA 0.336 4.678 4.340 0.002 0.000 0.273 362 L C 0.469 177.318 176.870 -0.035 0.000 1.080 362 L CA -1.247 53.521 54.840 -0.119 0.000 0.803 362 L CB 1.695 43.678 42.059 -0.127 0.000 1.174 362 L HN 0.176 nan 8.230 nan 0.000 0.443 363 E N 4.265 124.415 120.200 -0.084 0.000 2.415 363 E HA 0.145 4.497 4.350 0.002 0.000 0.260 363 E C -0.677 175.889 176.600 -0.056 0.000 1.016 363 E CA -0.007 56.329 56.400 -0.107 0.000 0.924 363 E CB 0.433 30.004 29.700 -0.214 0.000 0.961 363 E HN 0.548 nan 8.360 nan 0.000 0.459 364 K N 4.798 125.197 120.400 -0.000 0.000 2.512 364 K HA 0.531 4.852 4.320 0.002 0.000 0.263 364 K C -1.425 175.221 176.600 0.076 0.000 0.966 364 K CA -0.890 55.398 56.287 0.003 0.000 0.851 364 K CB 1.635 33.972 32.500 -0.271 0.000 1.395 364 K HN 0.569 nan 8.250 nan 0.000 0.440 365 I N 0.446 121.015 120.570 -0.000 0.000 3.145 365 I HA 0.538 4.709 4.170 0.002 0.000 0.313 365 I C -1.648 174.351 176.117 -0.196 0.000 1.122 365 I CA -0.950 60.298 61.300 -0.086 0.000 0.987 365 I CB 2.331 40.252 38.000 -0.131 0.000 1.236 365 I HN 0.896 nan 8.210 nan 0.000 0.453 366 C N 6.898 126.112 119.300 -0.143 0.000 2.516 366 C HA 0.563 5.024 4.460 0.002 0.000 0.338 366 C C -1.102 173.832 174.990 -0.093 0.000 1.132 366 C CA -0.630 58.311 59.018 -0.129 0.000 1.310 366 C CB 0.420 28.094 27.740 -0.111 0.000 1.898 366 C HN 0.480 nan 8.230 nan 0.000 0.452 367 I N 6.151 126.676 120.570 -0.075 0.000 2.304 367 I HA 0.358 4.529 4.170 0.002 0.000 0.291 367 I C 0.408 176.505 176.117 -0.033 0.000 1.018 367 I CA 0.230 61.502 61.300 -0.047 0.000 1.260 367 I CB 0.503 38.487 38.000 -0.027 0.000 1.390 367 I HN 0.731 nan 8.210 nan 0.000 0.475 368 N N 0.000 118.680 118.700 -0.033 0.000 1.763 368 N HA 0.000 4.741 4.740 0.002 0.000 0.220 368 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 368 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667