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 1z7q_1_S DATA FIRST_RESID 6 DATA SEQUENCE SEYDRGVSTF SPEGRLFQVE YSLEAIKLGS TAIGIATKEG VVLGVEKRAT DATA SEQUENCE SPLLESDSIE KIVEIDRHIG CAMSGLTADA RSMIEHARTA AVTHNLYYDE DATA SEQUENCE DINVESLTQS VCDLALRFGE GASGEERLMS RPFGVALLIA GHDADDGYQL DATA SEQUENCE FHAEPSGTFY RYNAKAIGSG SEGAQAELLN EWHSSLTLKE AELLVLKILK DATA SEQUENCE QVMEEKLDEN NAQLSCITKQ DGFKIYDNEK TAELIKELKE KEAAE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.518 174.600 -0.137 0.000 1.055 6 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 6 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 7 E N -0.626 119.428 120.200 -0.244 0.000 2.453 7 E HA 0.216 4.566 4.350 0.000 0.000 0.211 7 E C 0.024 176.390 176.600 -0.390 0.000 0.897 7 E CA 0.146 56.333 56.400 -0.355 0.000 1.063 7 E CB 0.379 29.767 29.700 -0.519 0.000 1.080 7 E HN 0.568 nan 8.360 nan 0.000 0.512 8 Y N 1.176 121.431 120.300 -0.075 0.000 2.461 8 Y HA 0.025 4.575 4.550 0.000 0.000 0.277 8 Y C 1.043 176.924 175.900 -0.032 0.000 1.182 8 Y CA 0.207 58.287 58.100 -0.034 0.000 1.276 8 Y CB 0.243 38.703 38.460 0.000 0.000 1.087 8 Y HN 0.033 nan 8.280 nan 0.000 0.519 9 D N -0.647 119.763 120.400 0.016 0.000 2.395 9 D HA 0.066 4.706 4.640 0.000 0.000 0.226 9 D C 0.940 177.285 176.300 0.074 0.000 1.146 9 D CA -0.030 53.986 54.000 0.025 0.000 0.830 9 D CB -0.107 40.686 40.800 -0.013 0.000 0.958 9 D HN 0.223 nan 8.370 nan 0.000 0.501 10 R N -0.548 119.988 120.500 0.061 0.000 2.437 10 R HA 0.372 4.712 4.340 0.000 0.000 0.257 10 R C 0.703 177.032 176.300 0.048 0.000 0.927 10 R CA -0.013 56.121 56.100 0.058 0.000 1.078 10 R CB 1.596 31.916 30.300 0.033 0.000 1.161 10 R HN 0.114 nan 8.270 nan 0.000 0.529 11 G N -0.034 108.796 108.800 0.050 0.000 2.609 11 G HA2 0.331 4.291 3.960 0.000 0.000 0.308 11 G HA3 0.331 4.291 3.960 0.000 0.000 0.308 11 G C 0.641 175.556 174.900 0.025 0.000 1.369 11 G CA -0.644 44.478 45.100 0.036 0.000 0.958 11 G HN 0.030 nan 8.290 nan 0.000 0.499 12 V N -0.119 119.812 119.914 0.030 0.000 3.305 12 V HA 0.079 4.199 4.120 0.000 0.000 0.269 12 V C 1.166 177.268 176.094 0.013 0.000 1.157 12 V CA 1.582 63.915 62.300 0.054 0.000 1.157 12 V CB -0.016 31.889 31.823 0.136 0.000 0.772 12 V HN 0.403 nan 8.190 nan 0.000 0.498 13 S N -0.109 115.565 115.700 -0.044 0.000 2.711 13 S HA 0.336 4.806 4.470 0.000 0.000 0.247 13 S C 0.297 174.808 174.600 -0.148 0.000 1.079 13 S CA -0.136 57.986 58.200 -0.129 0.000 1.050 13 S CB 0.415 63.553 63.200 -0.102 0.000 0.885 13 S HN 0.635 nan 8.310 nan 0.000 0.498 14 T N 2.246 116.729 114.554 -0.118 0.000 2.815 14 T HA 0.479 4.829 4.350 0.000 0.000 0.289 14 T C -0.624 174.064 174.700 -0.019 0.000 1.000 14 T CA -0.360 61.723 62.100 -0.029 0.000 0.958 14 T CB 0.356 69.278 68.868 0.090 0.000 0.944 14 T HN 0.112 nan 8.240 nan 0.000 0.442 15 F N 3.297 123.270 119.950 0.038 0.000 2.443 15 F HA 0.341 4.868 4.527 0.000 0.000 0.353 15 F C 1.520 177.279 175.800 -0.068 0.000 1.101 15 F CA -0.562 57.435 58.000 -0.004 0.000 1.226 15 F CB 0.682 39.662 39.000 -0.034 0.000 1.140 15 F HN 0.532 nan 8.300 nan 0.000 0.557 16 S N 3.761 119.569 115.700 0.180 0.000 2.614 16 S HA 0.308 4.778 4.470 0.000 0.000 0.265 16 S C -1.896 172.562 174.600 -0.236 0.000 1.303 16 S CA -1.129 56.986 58.200 -0.142 0.000 1.000 16 S CB 1.195 64.556 63.200 0.269 0.000 0.935 16 S HN 0.394 nan 8.310 nan 0.000 0.551 17 P HA -0.107 nan 4.420 nan 0.000 0.218 17 P C 0.332 177.559 177.300 -0.121 0.000 1.146 17 P CA 1.284 64.230 63.100 -0.257 0.000 0.820 17 P CB -0.035 31.530 31.700 -0.225 0.000 0.778 18 E N -1.360 118.805 120.200 -0.059 0.000 2.499 18 E HA 0.291 4.641 4.350 0.000 0.000 0.207 18 E C 0.595 177.168 176.600 -0.044 0.000 1.034 18 E CA -0.068 56.312 56.400 -0.034 0.000 1.098 18 E CB -0.378 29.331 29.700 0.015 0.000 1.148 18 E HN 0.082 nan 8.360 nan 0.000 0.447 19 G N 2.533 111.287 108.800 -0.078 0.000 2.295 19 G HA2 -0.331 3.629 3.960 0.000 0.000 0.287 19 G HA3 -0.331 3.629 3.960 0.000 0.000 0.287 19 G C -0.075 174.897 174.900 0.120 0.000 1.055 19 G CA 0.264 45.291 45.100 -0.121 0.000 0.922 19 G HN 0.206 nan 8.290 nan 0.000 0.503 20 R N -1.182 119.424 120.500 0.176 0.000 2.778 20 R HA 0.718 5.058 4.340 0.000 0.000 0.277 20 R C 0.062 176.358 176.300 -0.007 0.000 0.977 20 R CA -1.016 55.079 56.100 -0.009 0.000 0.950 20 R CB 1.424 31.532 30.300 -0.321 0.000 1.165 20 R HN 0.155 nan 8.270 nan 0.000 0.474 21 L N 3.235 124.344 121.223 -0.191 0.000 2.435 21 L HA 0.300 4.640 4.340 0.000 0.000 0.253 21 L C 0.276 176.990 176.870 -0.261 0.000 1.087 21 L CA -0.307 54.440 54.840 -0.154 0.000 0.950 21 L CB 0.359 42.335 42.059 -0.138 0.000 1.304 21 L HN 0.672 nan 8.230 nan 0.000 0.453 22 F N -0.061 119.781 119.950 -0.180 0.000 2.120 22 F HA -0.246 4.282 4.527 0.000 0.000 0.300 22 F C 2.545 177.981 175.800 -0.606 0.000 1.095 22 F CA 1.312 59.066 58.000 -0.410 0.000 1.249 22 F CB -0.091 38.629 39.000 -0.468 0.000 0.995 22 F HN 0.517 nan 8.300 nan 0.000 0.480 23 Q N 0.233 119.897 119.800 -0.227 0.000 2.181 23 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 23 Q C 2.555 178.479 176.000 -0.126 0.000 0.980 23 Q CA 1.379 57.086 55.803 -0.160 0.000 0.862 23 Q CB -0.734 27.981 28.738 -0.039 0.000 0.905 23 Q HN 0.337 nan 8.270 nan 0.000 0.429 24 V N 0.707 120.533 119.914 -0.147 0.000 2.358 24 V HA -0.213 3.907 4.120 0.000 0.000 0.246 24 V C 2.137 178.170 176.094 -0.102 0.000 1.047 24 V CA 1.653 63.863 62.300 -0.150 0.000 1.035 24 V CB -0.450 31.294 31.823 -0.132 0.000 0.658 24 V HN 0.355 nan 8.190 nan 0.000 0.452 25 E N -0.596 119.522 120.200 -0.137 0.000 2.058 25 E HA -0.224 4.126 4.350 0.000 0.000 0.194 25 E C 2.273 178.951 176.600 0.131 0.000 0.997 25 E CA 1.678 58.048 56.400 -0.050 0.000 0.801 25 E CB -0.216 29.406 29.700 -0.130 0.000 0.746 25 E HN 0.630 nan 8.360 nan 0.000 0.450 26 Y N 0.757 121.086 120.300 0.048 0.000 2.207 26 Y HA -0.222 4.328 4.550 0.000 0.000 0.287 26 Y C 2.744 178.654 175.900 0.016 0.000 1.156 26 Y CA 0.966 59.096 58.100 0.049 0.000 1.182 26 Y CB -1.302 37.195 38.460 0.061 0.000 0.979 26 Y HN 0.032 nan 8.280 nan 0.000 0.521 27 S N 0.247 116.033 115.700 0.144 0.000 2.369 27 S HA -0.231 4.240 4.470 0.000 0.000 0.225 27 S C 2.101 176.737 174.600 0.060 0.000 1.043 27 S CA 1.774 60.006 58.200 0.052 0.000 1.074 27 S CB -0.560 62.612 63.200 -0.047 0.000 0.962 27 S HN 0.253 nan 8.310 nan 0.000 0.433 28 L N 2.217 123.474 121.223 0.056 0.000 2.013 28 L HA -0.046 4.294 4.340 0.000 0.000 0.212 28 L C 2.691 179.607 176.870 0.076 0.000 1.073 28 L CA 1.847 56.725 54.840 0.063 0.000 0.753 28 L CB -1.016 41.079 42.059 0.060 0.000 0.890 28 L HN 0.337 nan 8.230 nan 0.000 0.432 29 E N -0.441 119.818 120.200 0.099 0.000 2.396 29 E HA -0.187 4.163 4.350 0.000 0.000 0.200 29 E C 2.136 178.768 176.600 0.053 0.000 1.023 29 E CA 1.026 57.475 56.400 0.082 0.000 0.857 29 E CB -0.153 29.606 29.700 0.099 0.000 0.775 29 E HN 0.539 nan 8.360 nan 0.000 0.525 30 A N 0.587 123.441 122.820 0.057 0.000 2.016 30 A HA -0.041 4.279 4.320 0.000 0.000 0.217 30 A C 2.185 179.790 177.584 0.035 0.000 1.162 30 A CA 0.382 52.444 52.037 0.040 0.000 0.662 30 A CB -0.256 18.771 19.000 0.045 0.000 0.812 30 A HN 0.140 nan 8.150 nan 0.000 0.450 31 I N -0.751 119.845 120.570 0.043 0.000 2.252 31 I HA -0.200 3.970 4.170 0.000 0.000 0.245 31 I C 2.204 178.338 176.117 0.027 0.000 1.102 31 I CA 1.226 62.550 61.300 0.039 0.000 1.385 31 I CB -0.207 37.827 38.000 0.056 0.000 1.064 31 I HN 0.079 nan 8.210 nan 0.000 0.414 32 K N 0.981 121.399 120.400 0.030 0.000 2.293 32 K HA -0.146 4.174 4.320 0.000 0.000 0.204 32 K C 1.787 178.395 176.600 0.012 0.000 1.045 32 K CA 1.285 57.584 56.287 0.020 0.000 0.933 32 K CB -0.420 32.094 32.500 0.024 0.000 0.736 32 K HN 0.289 nan 8.250 nan 0.000 0.463 33 L N -0.650 120.581 121.223 0.013 0.000 2.395 33 L HA 0.047 4.388 4.340 0.000 0.000 0.218 33 L C 1.359 178.233 176.870 0.005 0.000 1.130 33 L CA 0.183 55.027 54.840 0.007 0.000 0.826 33 L CB -0.468 41.596 42.059 0.007 0.000 0.941 33 L HN 0.142 nan 8.230 nan 0.000 0.451 34 G N -0.434 108.370 108.800 0.006 0.000 2.651 34 G HA2 0.284 4.245 3.960 0.000 0.000 0.260 34 G HA3 0.284 4.245 3.960 0.000 0.000 0.260 34 G C 0.040 174.938 174.900 -0.003 0.000 1.216 34 G CA -0.150 44.951 45.100 0.002 0.000 0.913 34 G HN 0.236 nan 8.290 nan 0.000 0.535 35 S N -0.957 114.740 115.700 -0.005 0.000 2.652 35 S HA 0.476 4.947 4.470 0.000 0.000 0.270 35 S C 0.382 174.973 174.600 -0.015 0.000 1.243 35 S CA -0.585 57.610 58.200 -0.009 0.000 0.999 35 S CB 1.201 64.397 63.200 -0.007 0.000 0.973 35 S HN 0.601 nan 8.310 nan 0.000 0.544 36 T N 1.911 116.454 114.554 -0.019 0.000 2.940 36 T HA 0.476 4.826 4.350 0.000 0.000 0.309 36 T C 0.164 174.844 174.700 -0.034 0.000 1.056 36 T CA 0.245 62.327 62.100 -0.029 0.000 1.137 36 T CB 0.202 69.053 68.868 -0.028 0.000 0.976 36 T HN 1.010 nan 8.240 nan 0.000 0.547 37 A N 3.219 126.009 122.820 -0.049 0.000 2.393 37 A HA 0.796 5.116 4.320 0.000 0.000 0.306 37 A C -0.759 176.783 177.584 -0.070 0.000 1.050 37 A CA -0.783 51.223 52.037 -0.051 0.000 0.724 37 A CB 1.047 20.015 19.000 -0.054 0.000 1.248 37 A HN 0.807 nan 8.150 nan 0.000 0.424 38 I N 1.517 122.053 120.570 -0.058 0.000 2.582 38 I HA 0.599 4.769 4.170 0.000 0.000 0.292 38 I C 0.331 176.417 176.117 -0.052 0.000 1.066 38 I CA -0.651 60.610 61.300 -0.064 0.000 1.053 38 I CB 2.614 40.584 38.000 -0.049 0.000 1.241 38 I HN 0.763 nan 8.210 nan 0.000 0.421 39 G N 6.631 115.393 108.800 -0.063 0.000 2.590 39 G HA2 0.802 4.762 3.960 0.000 0.000 0.310 39 G HA3 0.802 4.762 3.960 0.000 0.000 0.310 39 G C -1.153 173.729 174.900 -0.030 0.000 1.347 39 G CA -0.355 44.722 45.100 -0.038 0.000 0.963 39 G HN 0.457 nan 8.290 nan 0.000 0.494 40 I N 1.511 122.081 120.570 0.000 0.000 2.499 40 I HA 0.533 4.703 4.170 0.000 0.000 0.288 40 I C 0.207 176.358 176.117 0.056 0.000 1.048 40 I CA -0.935 60.386 61.300 0.035 0.000 1.062 40 I CB 2.301 40.354 38.000 0.088 0.000 1.238 40 I HN 0.586 nan 8.210 nan 0.000 0.426 41 A N 4.121 126.981 122.820 0.066 0.000 2.305 41 A HA 0.850 5.171 4.320 0.000 0.000 0.322 41 A C -0.157 177.575 177.584 0.246 0.000 1.187 41 A CA -0.353 51.750 52.037 0.110 0.000 0.825 41 A CB 1.088 20.128 19.000 0.066 0.000 1.164 41 A HN 0.708 nan 8.150 nan 0.000 0.498 42 T N -0.933 113.720 114.554 0.166 0.000 2.900 42 T HA 0.426 4.777 4.350 0.000 0.000 0.303 42 T C 0.169 174.989 174.700 0.201 0.000 1.142 42 T CA -0.771 61.439 62.100 0.183 0.000 1.007 42 T CB 1.347 70.261 68.868 0.076 0.000 1.156 42 T HN 0.506 nan 8.240 nan 0.000 0.490 43 K N 0.401 120.941 120.400 0.234 0.000 2.585 43 K HA -0.012 4.309 4.320 0.000 0.000 0.194 43 K C 1.407 178.203 176.600 0.327 0.000 1.037 43 K CA 0.812 57.281 56.287 0.305 0.000 0.964 43 K CB 0.084 32.708 32.500 0.207 0.000 0.787 43 K HN 0.718 nan 8.250 nan 0.000 0.488 44 E N -0.406 119.894 120.200 0.166 0.000 2.372 44 E HA 0.079 4.429 4.350 0.000 0.000 0.201 44 E C 0.471 176.946 176.600 -0.208 0.000 0.938 44 E CA 0.136 56.588 56.400 0.087 0.000 0.944 44 E CB 0.782 30.501 29.700 0.031 0.000 0.937 44 E HN 0.286 nan 8.360 nan 0.000 0.495 45 G N -0.691 107.716 108.800 -0.654 0.000 2.327 45 G HA2 0.246 4.206 3.960 0.000 0.000 0.291 45 G HA3 0.246 4.206 3.960 0.000 0.000 0.291 45 G C -1.684 172.854 174.900 -0.603 0.000 1.290 45 G CA -0.531 43.809 45.100 -1.267 0.000 0.857 45 G HN 0.004 nan 8.290 nan 0.000 0.520 46 V N -0.529 119.178 119.914 -0.345 0.000 2.769 46 V HA 0.784 4.904 4.120 0.000 0.000 0.312 46 V C -0.136 175.954 176.094 -0.005 0.000 1.061 46 V CA -0.784 61.471 62.300 -0.075 0.000 0.931 46 V CB 1.704 33.557 31.823 0.050 0.000 1.010 46 V HN 0.764 nan 8.190 nan 0.000 0.433 47 V N 4.635 124.554 119.914 0.009 0.000 2.628 47 V HA 0.607 4.727 4.120 0.000 0.000 0.306 47 V C -0.994 175.108 176.094 0.013 0.000 1.045 47 V CA -0.622 61.678 62.300 -0.001 0.000 0.905 47 V CB 1.901 33.693 31.823 -0.052 0.000 0.997 47 V HN 0.552 nan 8.190 nan 0.000 0.436 48 L N 3.362 124.596 121.223 0.018 0.000 2.409 48 L HA 0.904 5.244 4.340 0.000 0.000 0.272 48 L C 0.209 177.068 176.870 -0.018 0.000 0.980 48 L CA -0.024 54.835 54.840 0.031 0.000 0.826 48 L CB 1.661 43.796 42.059 0.126 0.000 1.268 48 L HN 0.803 nan 8.230 nan 0.000 0.407 49 G N 1.998 110.777 108.800 -0.034 0.000 2.620 49 G HA2 0.742 4.702 3.960 0.000 0.000 0.301 49 G HA3 0.742 4.702 3.960 0.000 0.000 0.301 49 G C -1.540 173.340 174.900 -0.033 0.000 1.347 49 G CA -0.542 44.527 45.100 -0.052 0.000 0.971 49 G HN 0.627 nan 8.290 nan 0.000 0.488 50 V N -1.536 118.362 119.914 -0.027 0.000 3.049 50 V HA 0.748 4.868 4.120 0.000 0.000 0.309 50 V C -0.547 175.536 176.094 -0.019 0.000 1.148 50 V CA -1.215 61.073 62.300 -0.020 0.000 0.990 50 V CB 1.965 33.783 31.823 -0.008 0.000 1.039 50 V HN 0.846 nan 8.190 nan 0.000 0.430 51 E N 2.025 122.215 120.200 -0.017 0.000 2.259 51 E HA 0.332 4.682 4.350 0.000 0.000 0.281 51 E C 0.020 176.615 176.600 -0.008 0.000 1.027 51 E CA -0.705 55.687 56.400 -0.014 0.000 0.838 51 E CB 1.382 31.074 29.700 -0.014 0.000 1.066 51 E HN 0.679 nan 8.360 nan 0.000 0.401 52 K N 2.832 123.229 120.400 -0.005 0.000 2.005 52 K HA -0.037 4.283 4.320 0.000 0.000 0.206 52 K C 0.391 176.990 176.600 -0.001 0.000 1.044 52 K CA 0.427 56.713 56.287 -0.001 0.000 0.942 52 K CB -0.246 32.254 32.500 0.001 0.000 0.727 52 K HN 0.655 nan 8.250 nan 0.000 0.439 53 R N 0.949 121.447 120.500 -0.002 0.000 2.496 53 R HA -0.169 4.171 4.340 0.000 0.000 0.326 53 R C -1.362 174.938 176.300 -0.000 0.000 1.032 53 R CA 0.544 56.643 56.100 -0.002 0.000 0.827 53 R CB -1.516 28.782 30.300 -0.003 0.000 2.368 53 R HN 0.285 nan 8.270 nan 0.000 0.490 54 A N 2.848 125.668 122.820 0.000 0.000 2.312 54 A HA 0.455 4.775 4.320 0.000 0.000 0.326 54 A C 1.476 179.061 177.584 0.001 0.000 1.172 54 A CA 0.088 52.126 52.037 0.001 0.000 0.821 54 A CB 1.155 20.156 19.000 0.002 0.000 1.166 54 A HN 0.749 nan 8.150 nan 0.000 0.493 55 T N -0.809 113.745 114.554 0.001 0.000 2.904 55 T HA 0.080 4.430 4.350 0.000 0.000 0.267 55 T C 0.935 175.636 174.700 0.001 0.000 1.059 55 T CA 1.407 63.507 62.100 0.001 0.000 1.137 55 T CB -0.180 68.689 68.868 0.001 0.000 0.879 55 T HN 0.914 nan 8.240 nan 0.000 0.467 56 S N 0.859 116.560 115.700 0.002 0.000 2.627 56 S HA 0.569 5.039 4.470 0.000 0.000 0.283 56 S C -2.332 172.269 174.600 0.002 0.000 1.127 56 S CA -1.536 56.665 58.200 0.002 0.000 0.863 56 S CB 2.070 65.271 63.200 0.002 0.000 1.121 56 S HN 0.084 nan 8.310 nan 0.000 0.479 57 P HA 0.209 nan 4.420 nan 0.000 0.249 57 P C 0.773 178.074 177.300 0.002 0.000 1.229 57 P CA 0.298 63.399 63.100 0.002 0.000 0.788 57 P CB 0.068 31.769 31.700 0.001 0.000 1.072 58 L N -1.116 120.108 121.223 0.002 0.000 2.585 58 L HA 0.157 4.497 4.340 0.000 0.000 0.226 58 L C 1.357 178.229 176.870 0.003 0.000 1.113 58 L CA -0.268 54.574 54.840 0.003 0.000 0.876 58 L CB 0.009 42.070 42.059 0.002 0.000 1.072 58 L HN 0.041 nan 8.230 nan 0.000 0.468 59 L N 1.005 122.230 121.223 0.003 0.000 2.464 59 L HA 0.062 4.402 4.340 0.000 0.000 0.264 59 L C 0.774 177.646 176.870 0.004 0.000 1.199 59 L CA 0.743 55.586 54.840 0.004 0.000 0.818 59 L CB 0.922 42.984 42.059 0.004 0.000 1.102 59 L HN 0.226 nan 8.230 nan 0.000 0.473 60 E N 1.107 121.310 120.200 0.005 0.000 2.423 60 E HA 0.043 4.394 4.350 0.000 0.000 0.198 60 E C 1.156 177.760 176.600 0.007 0.000 1.038 60 E CA 0.586 56.990 56.400 0.006 0.000 1.011 60 E CB 0.299 30.002 29.700 0.006 0.000 1.118 60 E HN 0.871 nan 8.360 nan 0.000 0.451 61 S N 1.428 117.132 115.700 0.007 0.000 4.149 61 S HA -0.441 4.029 4.470 0.000 0.000 0.536 61 S C 1.520 176.127 174.600 0.011 0.000 1.562 61 S CA 2.248 60.453 58.200 0.008 0.000 3.928 61 S CB -1.602 61.603 63.200 0.008 0.000 1.486 61 S HN 0.542 nan 8.310 nan 0.000 0.455 62 D N 2.089 122.497 120.400 0.012 0.000 2.393 62 D HA -0.009 4.632 4.640 0.000 0.000 0.220 62 D C 1.571 177.880 176.300 0.015 0.000 0.974 62 D CA 1.596 55.606 54.000 0.016 0.000 0.931 62 D CB -0.539 40.270 40.800 0.016 0.000 0.889 62 D HN 0.596 nan 8.370 nan 0.000 0.512 63 S N -1.059 114.648 115.700 0.012 0.000 2.423 63 S HA -0.011 4.459 4.470 0.000 0.000 0.231 63 S C 0.600 175.207 174.600 0.011 0.000 1.014 63 S CA -0.036 58.170 58.200 0.011 0.000 0.965 63 S CB -0.239 62.966 63.200 0.009 0.000 0.785 63 S HN 0.186 nan 8.310 nan 0.000 0.495 64 I N 2.974 123.551 120.570 0.012 0.000 2.256 64 I HA 0.253 4.423 4.170 0.000 0.000 0.294 64 I C 0.038 176.164 176.117 0.016 0.000 1.127 64 I CA -0.416 60.890 61.300 0.011 0.000 1.247 64 I CB 0.495 38.500 38.000 0.009 0.000 1.460 64 I HN 0.138 nan 8.210 nan 0.000 0.511 65 E N 5.937 126.146 120.200 0.016 0.000 1.893 65 E HA 0.055 4.405 4.350 0.000 0.000 0.269 65 E C 0.912 177.522 176.600 0.017 0.000 1.129 65 E CA -0.053 56.360 56.400 0.022 0.000 0.904 65 E CB 0.625 30.337 29.700 0.020 0.000 1.077 65 E HN 0.383 nan 8.360 nan 0.000 0.407 66 K N 2.815 123.228 120.400 0.023 0.000 2.354 66 K HA 0.194 4.514 4.320 0.000 0.000 0.194 66 K C 0.143 176.759 176.600 0.028 0.000 1.038 66 K CA 0.318 56.615 56.287 0.016 0.000 1.052 66 K CB 0.606 33.114 32.500 0.012 0.000 0.861 66 K HN 0.376 nan 8.250 nan 0.000 0.535 67 I N 1.972 122.577 120.570 0.059 0.000 2.499 67 I HA 0.238 4.408 4.170 0.000 0.000 0.288 67 I C -0.818 175.376 176.117 0.130 0.000 1.048 67 I CA -1.182 60.183 61.300 0.109 0.000 1.062 67 I CB 2.010 40.121 38.000 0.185 0.000 1.238 67 I HN -0.229 nan 8.210 nan 0.000 0.426 68 V N 1.663 121.609 119.914 0.053 0.000 3.181 68 V HA 0.580 4.701 4.120 0.000 0.000 0.308 68 V C -0.758 175.208 176.094 -0.213 0.000 1.214 68 V CA -0.837 61.476 62.300 0.022 0.000 1.053 68 V CB 2.015 33.825 31.823 -0.022 0.000 1.069 68 V HN 0.817 nan 8.190 nan 0.000 0.441 69 E N 0.153 120.285 120.200 -0.114 0.000 2.249 69 E HA 0.501 4.851 4.350 0.000 0.000 0.280 69 E C -0.316 176.162 176.600 -0.202 0.000 1.016 69 E CA -0.595 55.657 56.400 -0.248 0.000 0.830 69 E CB 1.805 31.550 29.700 0.075 0.000 1.081 69 E HN 0.666 nan 8.360 nan 0.000 0.395 70 I N 2.838 123.246 120.570 -0.271 0.000 2.810 70 I HA 0.165 4.336 4.170 0.000 0.000 0.262 70 I C 0.263 176.300 176.117 -0.134 0.000 1.131 70 I CA 0.671 61.853 61.300 -0.196 0.000 1.453 70 I CB 0.478 38.334 38.000 -0.240 0.000 1.161 70 I HN 0.536 nan 8.210 nan 0.000 0.444 71 D N -2.389 117.925 120.400 -0.145 0.000 2.692 71 D HA 0.241 4.881 4.640 0.000 0.000 0.290 71 D C 0.524 176.847 176.300 0.038 0.000 1.281 71 D CA -0.589 53.393 54.000 -0.029 0.000 0.804 71 D CB 1.145 41.951 40.800 0.011 0.000 1.331 71 D HN -0.239 nan 8.370 nan 0.000 0.432 72 R N -0.396 120.197 120.500 0.155 0.000 2.211 72 R HA -0.166 4.174 4.340 0.000 0.000 0.240 72 R C 1.221 177.667 176.300 0.242 0.000 1.144 72 R CA 1.525 57.737 56.100 0.188 0.000 0.992 72 R CB -0.145 30.254 30.300 0.165 0.000 0.869 72 R HN 0.453 nan 8.270 nan 0.000 0.462 73 H N -2.333 116.795 119.070 0.097 0.000 2.672 73 H HA 0.313 4.869 4.556 0.000 0.000 0.277 73 H C -0.065 175.335 175.328 0.120 0.000 1.074 73 H CA -0.254 55.873 56.048 0.132 0.000 1.173 73 H CB 0.219 30.060 29.762 0.132 0.000 1.558 73 H HN 0.045 nan 8.280 nan 0.000 0.539 74 I N 0.833 121.208 120.570 -0.325 0.000 2.607 74 I HA 0.522 4.692 4.170 0.000 0.000 0.290 74 I C -0.172 175.685 176.117 -0.433 0.000 1.129 74 I CA -0.882 60.207 61.300 -0.352 0.000 1.042 74 I CB 2.528 40.227 38.000 -0.503 0.000 1.242 74 I HN 0.252 nan 8.210 nan 0.000 0.421 75 G N 3.382 111.847 108.800 -0.558 0.000 3.015 75 G HA2 0.822 4.782 3.960 0.000 0.000 0.281 75 G HA3 0.822 4.782 3.960 0.000 0.000 0.281 75 G C -1.322 173.223 174.900 -0.591 0.000 1.386 75 G CA -0.648 43.733 45.100 -1.197 0.000 0.959 75 G HN 0.943 nan 8.290 nan 0.000 0.522 76 C N -2.451 116.551 119.300 -0.495 0.000 3.231 76 C HA 0.905 5.366 4.460 0.000 0.000 0.343 76 C C -0.788 174.154 174.990 -0.081 0.000 1.349 76 C CA -0.179 58.727 59.018 -0.187 0.000 1.209 76 C CB 0.970 28.615 27.740 -0.159 0.000 1.475 76 C HN 2.070 nan 8.230 nan 0.000 0.460 77 A N 2.229 125.028 122.820 -0.034 0.000 2.393 77 A HA 0.913 5.234 4.320 0.000 0.000 0.306 77 A C -0.579 176.989 177.584 -0.026 0.000 1.050 77 A CA -0.176 51.855 52.037 -0.010 0.000 0.724 77 A CB 1.239 20.244 19.000 0.008 0.000 1.248 77 A HN 2.054 nan 8.150 nan 0.000 0.424 78 M N 0.602 120.188 119.600 -0.023 0.000 2.811 78 M HA 0.904 5.384 4.480 0.000 0.000 0.303 78 M C -0.184 176.106 176.300 -0.017 0.000 1.227 78 M CA -0.879 54.407 55.300 -0.024 0.000 0.874 78 M CB 1.543 34.123 32.600 -0.033 0.000 1.681 78 M HN 0.715 nan 8.290 nan 0.000 0.500 79 S N -0.580 115.114 115.700 -0.009 0.000 2.562 79 S HA 0.836 5.306 4.470 0.000 0.000 0.274 79 S C -0.517 174.088 174.600 0.009 0.000 1.160 79 S CA 0.369 58.566 58.200 -0.004 0.000 0.933 79 S CB 0.726 63.919 63.200 -0.012 0.000 1.100 79 S HN 2.057 nan 8.310 nan 0.000 0.468 80 G N 2.943 111.749 108.800 0.010 0.000 2.255 80 G HA2 -0.004 3.956 3.960 0.000 0.000 0.216 80 G HA3 -0.004 3.956 3.960 0.000 0.000 0.216 80 G C -1.443 173.467 174.900 0.017 0.000 1.307 80 G CA -0.618 44.493 45.100 0.019 0.000 1.162 80 G HN 0.980 nan 8.290 nan 0.000 0.494 81 L N 2.239 123.477 121.223 0.026 0.000 2.477 81 L HA 0.206 4.546 4.340 0.000 0.000 0.272 81 L C 2.411 179.291 176.870 0.016 0.000 1.157 81 L CA 0.449 55.306 54.840 0.027 0.000 0.889 81 L CB 0.735 42.822 42.059 0.046 0.000 1.158 81 L HN 0.952 nan 8.230 nan 0.000 0.473 82 T N -0.466 114.094 114.554 0.011 0.000 2.777 82 T HA -0.185 4.165 4.350 0.000 0.000 0.266 82 T C 1.826 176.527 174.700 0.002 0.000 1.040 82 T CA 0.902 63.003 62.100 0.002 0.000 1.141 82 T CB -0.062 68.808 68.868 0.004 0.000 0.868 82 T HN 0.674 nan 8.240 nan 0.000 0.444 83 A N 2.438 125.267 122.820 0.016 0.000 1.902 83 A HA -0.131 4.189 4.320 0.000 0.000 0.217 83 A C 2.105 179.703 177.584 0.024 0.000 1.181 83 A CA 1.851 53.901 52.037 0.022 0.000 0.623 83 A CB -0.911 18.109 19.000 0.034 0.000 0.818 83 A HN 0.462 nan 8.150 nan 0.000 0.443 84 D N -0.018 120.407 120.400 0.041 0.000 2.218 84 D HA 0.017 4.658 4.640 0.000 0.000 0.204 84 D C 2.102 178.331 176.300 -0.119 0.000 0.976 84 D CA 1.288 55.318 54.000 0.050 0.000 0.853 84 D CB -0.277 40.613 40.800 0.150 0.000 0.939 84 D HN 0.455 nan 8.370 nan 0.000 0.481 85 A N 1.168 123.938 122.820 -0.084 0.000 1.840 85 A HA -0.142 4.179 4.320 0.000 0.000 0.214 85 A C 2.079 179.596 177.584 -0.111 0.000 1.198 85 A CA 0.942 52.910 52.037 -0.116 0.000 0.608 85 A CB -0.233 18.729 19.000 -0.064 0.000 0.839 85 A HN -0.024 nan 8.150 nan 0.000 0.443 86 R N 0.627 121.090 120.500 -0.062 0.000 2.153 86 R HA -0.138 4.203 4.340 0.000 0.000 0.252 86 R C 2.270 178.538 176.300 -0.053 0.000 1.158 86 R CA 1.710 57.784 56.100 -0.044 0.000 0.975 86 R CB -1.610 28.680 30.300 -0.017 0.000 0.871 86 R HN 0.534 nan 8.270 nan 0.000 0.450 87 S N 0.673 116.329 115.700 -0.073 0.000 2.383 87 S HA 0.005 4.475 4.470 0.000 0.000 0.227 87 S C 2.007 176.534 174.600 -0.121 0.000 1.026 87 S CA 1.117 59.276 58.200 -0.067 0.000 0.981 87 S CB -0.048 63.134 63.200 -0.030 0.000 0.818 87 S HN 0.265 nan 8.310 nan 0.000 0.472 88 M N 0.710 120.160 119.600 -0.250 0.000 2.123 88 M HA -0.026 4.454 4.480 0.000 0.000 0.263 88 M C 1.821 178.065 176.300 -0.094 0.000 1.069 88 M CA 1.091 56.251 55.300 -0.233 0.000 1.133 88 M CB -0.511 31.884 32.600 -0.342 0.000 1.356 88 M HN 0.222 nan 8.290 nan 0.000 0.415 89 I N 0.482 120.990 120.570 -0.102 0.000 2.194 89 I HA -0.274 3.896 4.170 0.000 0.000 0.246 89 I C 2.287 178.372 176.117 -0.054 0.000 1.093 89 I CA 1.755 63.008 61.300 -0.080 0.000 1.355 89 I CB -1.340 36.617 38.000 -0.072 0.000 1.046 89 I HN 0.311 nan 8.210 nan 0.000 0.413 90 E N 0.286 120.467 120.200 -0.031 0.000 2.051 90 E HA -0.263 4.087 4.350 0.000 0.000 0.192 90 E C 2.252 178.853 176.600 0.002 0.000 0.991 90 E CA 1.640 58.034 56.400 -0.011 0.000 0.799 90 E CB -0.355 29.349 29.700 0.007 0.000 0.748 90 E HN 0.575 nan 8.360 nan 0.000 0.449 91 H N -0.299 118.738 119.070 -0.054 0.000 2.319 91 H HA -0.063 4.493 4.556 0.000 0.000 0.299 91 H C 1.771 177.072 175.328 -0.046 0.000 1.092 91 H CA 2.362 58.387 56.048 -0.038 0.000 1.302 91 H CB -0.467 29.270 29.762 -0.041 0.000 1.373 91 H HN 0.186 nan 8.280 nan 0.000 0.497 92 A N 1.036 123.794 122.820 -0.104 0.000 1.892 92 A HA -0.259 4.061 4.320 0.000 0.000 0.218 92 A C 2.477 179.952 177.584 -0.182 0.000 1.188 92 A CA 2.065 54.006 52.037 -0.161 0.000 0.631 92 A CB -0.704 18.236 19.000 -0.100 0.000 0.822 92 A HN 0.557 nan 8.150 nan 0.000 0.447 93 R N -1.328 119.095 120.500 -0.129 0.000 2.091 93 R HA -0.096 4.244 4.340 0.000 0.000 0.238 93 R C 2.293 178.540 176.300 -0.088 0.000 1.136 93 R CA 1.829 57.872 56.100 -0.095 0.000 0.959 93 R CB -0.685 29.576 30.300 -0.065 0.000 0.856 93 R HN 0.551 nan 8.270 nan 0.000 0.437 94 T N 0.611 115.095 114.554 -0.116 0.000 2.821 94 T HA -0.079 4.272 4.350 0.000 0.000 0.267 94 T C 1.870 176.504 174.700 -0.110 0.000 1.046 94 T CA 1.205 63.249 62.100 -0.093 0.000 1.139 94 T CB -0.158 68.657 68.868 -0.088 0.000 0.871 94 T HN 0.378 nan 8.240 nan 0.000 0.454 95 A N 1.652 124.333 122.820 -0.232 0.000 1.865 95 A HA 0.077 4.397 4.320 0.000 0.000 0.217 95 A C 2.629 180.197 177.584 -0.028 0.000 1.191 95 A CA 2.005 53.931 52.037 -0.185 0.000 0.623 95 A CB -1.261 17.550 19.000 -0.314 0.000 0.826 95 A HN 0.503 nan 8.150 nan 0.000 0.444 96 A N -0.548 122.247 122.820 -0.041 0.000 1.841 96 A HA -0.081 4.239 4.320 0.000 0.000 0.216 96 A C 2.232 179.876 177.584 0.100 0.000 1.199 96 A CA 2.112 54.167 52.037 0.030 0.000 0.621 96 A CB -1.297 17.702 19.000 -0.002 0.000 0.835 96 A HN 0.523 nan 8.150 nan 0.000 0.445 97 V N -0.016 119.933 119.914 0.059 0.000 2.324 97 V HA -0.283 3.838 4.120 0.000 0.000 0.250 97 V C 2.755 178.902 176.094 0.089 0.000 1.060 97 V CA 2.591 64.930 62.300 0.065 0.000 1.042 97 V CB -1.384 30.455 31.823 0.027 0.000 0.650 97 V HN 0.669 nan 8.190 nan 0.000 0.450 98 T N -1.290 113.328 114.554 0.107 0.000 2.674 98 T HA -0.264 4.086 4.350 0.000 0.000 0.265 98 T C 1.826 176.700 174.700 0.290 0.000 1.039 98 T CA 2.045 64.250 62.100 0.174 0.000 1.150 98 T CB -0.428 68.558 68.868 0.195 0.000 0.864 98 T HN 0.746 nan 8.240 nan 0.000 0.427 99 H N 1.553 120.738 119.070 0.192 0.000 2.353 99 H HA -0.120 4.436 4.556 0.000 0.000 0.298 99 H C 2.444 177.916 175.328 0.241 0.000 1.103 99 H CA 1.889 58.087 56.048 0.250 0.000 1.293 99 H CB -0.177 29.708 29.762 0.204 0.000 1.372 99 H HN 0.185 nan 8.280 nan 0.000 0.501 100 N N 0.448 119.350 118.700 0.337 0.000 2.043 100 N HA -0.175 4.565 4.740 0.000 0.000 0.193 100 N C 2.138 177.699 175.510 0.086 0.000 1.037 100 N CA 1.530 54.716 53.050 0.227 0.000 0.851 100 N CB -0.464 38.109 38.487 0.144 0.000 1.027 100 N HN 0.436 nan 8.380 nan 0.000 0.422 101 L N 0.745 121.973 121.223 0.009 0.000 2.013 101 L HA -0.185 4.155 4.340 0.000 0.000 0.212 101 L C 1.888 178.599 176.870 -0.265 0.000 1.073 101 L CA 1.777 56.529 54.840 -0.148 0.000 0.753 101 L CB -1.268 40.643 42.059 -0.246 0.000 0.890 101 L HN 0.241 nan 8.230 nan 0.000 0.432 102 Y N -2.506 117.612 120.300 -0.303 0.000 2.373 102 Y HA -0.150 4.401 4.550 0.000 0.000 0.293 102 Y C 1.500 176.967 175.900 -0.723 0.000 1.129 102 Y CA 1.327 59.077 58.100 -0.584 0.000 1.226 102 Y CB -0.149 37.759 38.460 -0.920 0.000 1.000 102 Y HN 0.217 nan 8.280 nan 0.000 0.549 103 Y N -1.482 118.800 120.300 -0.031 0.000 2.426 103 Y HA 0.186 4.736 4.550 0.000 0.000 0.249 103 Y C 0.257 176.161 175.900 0.007 0.000 1.103 103 Y CA -0.536 57.535 58.100 -0.049 0.000 1.256 103 Y CB 0.272 38.635 38.460 -0.162 0.000 1.208 103 Y HN -0.073 nan 8.280 nan 0.000 0.519 104 D N 1.946 122.426 120.400 0.132 0.000 2.746 104 D HA -0.194 4.446 4.640 0.000 0.000 0.241 104 D C -0.326 176.047 176.300 0.121 0.000 1.140 104 D CA 1.601 55.657 54.000 0.094 0.000 0.707 104 D CB -0.761 40.074 40.800 0.059 0.000 1.034 104 D HN 0.737 nan 8.370 nan 0.000 0.423 105 E N -1.431 118.867 120.200 0.163 0.000 2.429 105 E HA 0.492 4.842 4.350 0.000 0.000 0.277 105 E C -1.608 175.069 176.600 0.127 0.000 1.130 105 E CA -1.116 55.361 56.400 0.128 0.000 0.875 105 E CB 0.333 30.116 29.700 0.140 0.000 1.443 105 E HN -0.086 nan 8.360 nan 0.000 0.444 106 D N 0.884 121.279 120.400 -0.010 0.000 2.193 106 D HA 0.325 4.965 4.640 0.000 0.000 0.244 106 D C -0.460 175.741 176.300 -0.165 0.000 1.064 106 D CA -0.482 53.422 54.000 -0.159 0.000 0.845 106 D CB 1.501 41.977 40.800 -0.540 0.000 1.148 106 D HN 0.481 nan 8.370 nan 0.000 0.464 107 I N 2.188 122.651 120.570 -0.178 0.000 2.668 107 I HA -0.053 4.117 4.170 0.000 0.000 0.285 107 I C 0.364 176.415 176.117 -0.111 0.000 1.168 107 I CA -0.089 60.978 61.300 -0.389 0.000 1.424 107 I CB 0.092 37.892 38.000 -0.332 0.000 1.377 107 I HN 0.175 nan 8.210 nan 0.000 0.560 108 N N 5.245 123.843 118.700 -0.170 0.000 2.412 108 N HA -0.048 4.693 4.740 0.000 0.000 0.254 108 N C 1.177 176.634 175.510 -0.089 0.000 1.232 108 N CA -0.426 52.575 53.050 -0.083 0.000 0.880 108 N CB 1.276 39.711 38.487 -0.085 0.000 1.076 108 N HN 0.514 nan 8.380 nan 0.000 0.458 109 V N 2.732 122.620 119.914 -0.043 0.000 2.278 109 V HA -0.321 3.799 4.120 0.000 0.000 0.251 109 V C 2.276 178.141 176.094 -0.383 0.000 1.062 109 V CA 2.362 64.583 62.300 -0.132 0.000 1.038 109 V CB -0.639 31.192 31.823 0.013 0.000 0.646 109 V HN 0.822 nan 8.190 nan 0.000 0.447 110 E N -0.189 119.788 120.200 -0.373 0.000 2.204 110 E HA -0.149 4.201 4.350 0.000 0.000 0.194 110 E C 1.965 178.336 176.600 -0.382 0.000 0.989 110 E CA 1.651 57.697 56.400 -0.590 0.000 0.824 110 E CB -0.502 29.119 29.700 -0.132 0.000 0.756 110 E HN 0.467 nan 8.360 nan 0.000 0.477 111 S N 0.503 116.069 115.700 -0.224 0.000 2.453 111 S HA 0.021 4.491 4.470 0.000 0.000 0.231 111 S C 1.491 175.977 174.600 -0.189 0.000 1.005 111 S CA 0.699 58.804 58.200 -0.159 0.000 0.949 111 S CB -0.209 62.919 63.200 -0.119 0.000 0.774 111 S HN 0.353 nan 8.310 nan 0.000 0.510 112 L N 1.659 122.734 121.223 -0.246 0.000 2.071 112 L HA -0.029 4.311 4.340 0.000 0.000 0.201 112 L C 2.021 178.715 176.870 -0.293 0.000 1.076 112 L CA 1.795 56.500 54.840 -0.225 0.000 0.755 112 L CB -1.774 40.151 42.059 -0.224 0.000 0.915 112 L HN 0.206 nan 8.230 nan 0.000 0.445 113 T N 0.379 114.651 114.554 -0.469 0.000 2.685 113 T HA -0.296 4.054 4.350 0.000 0.000 0.268 113 T C 1.717 176.047 174.700 -0.616 0.000 1.034 113 T CA 2.116 63.839 62.100 -0.628 0.000 1.149 113 T CB -0.165 68.060 68.868 -1.072 0.000 0.860 113 T HN 0.338 nan 8.240 nan 0.000 0.449 114 Q N 1.022 120.497 119.800 -0.541 0.000 2.045 114 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 114 Q C 2.507 178.429 176.000 -0.129 0.000 0.991 114 Q CA 2.172 57.797 55.803 -0.296 0.000 0.851 114 Q CB -0.960 27.711 28.738 -0.112 0.000 0.911 114 Q HN 0.424 nan 8.270 nan 0.000 0.418 115 S N -1.449 114.206 115.700 -0.076 0.000 2.419 115 S HA -0.087 4.383 4.470 0.000 0.000 0.233 115 S C 1.731 176.393 174.600 0.103 0.000 1.016 115 S CA 1.016 59.251 58.200 0.057 0.000 0.974 115 S CB -0.220 63.041 63.200 0.102 0.000 0.786 115 S HN 0.301 nan 8.310 nan 0.000 0.492 116 V N 0.280 120.194 119.914 -0.001 0.000 2.548 116 V HA -0.143 3.977 4.120 0.000 0.000 0.249 116 V C 2.371 178.440 176.094 -0.041 0.000 1.055 116 V CA 1.567 63.865 62.300 -0.005 0.000 1.065 116 V CB -0.647 31.125 31.823 -0.085 0.000 0.681 116 V HN 0.640 nan 8.190 nan 0.000 0.462 117 C N -0.349 118.921 119.300 -0.050 0.000 2.485 117 C HA -0.026 4.434 4.460 0.000 0.000 0.278 117 C C 2.166 177.191 174.990 0.058 0.000 1.356 117 C CA 0.189 59.222 59.018 0.025 0.000 1.747 117 C CB -0.829 26.954 27.740 0.072 0.000 2.001 117 C HN 0.545 nan 8.230 nan 0.000 0.501 118 D N 0.659 121.079 120.400 0.033 0.000 2.378 118 D HA -0.008 4.632 4.640 0.000 0.000 0.227 118 D C 1.769 178.075 176.300 0.009 0.000 1.012 118 D CA 0.406 54.427 54.000 0.035 0.000 0.905 118 D CB -0.155 40.666 40.800 0.035 0.000 0.895 118 D HN 0.483 nan 8.370 nan 0.000 0.532 119 L N -0.122 121.090 121.223 -0.018 0.000 2.262 119 L HA 0.095 4.435 4.340 0.000 0.000 0.197 119 L C 2.095 179.061 176.870 0.160 0.000 1.073 119 L CA 0.555 55.366 54.840 -0.048 0.000 0.800 119 L CB -0.108 41.786 42.059 -0.275 0.000 0.987 119 L HN -0.066 nan 8.230 nan 0.000 0.470 120 A N 0.174 123.145 122.820 0.252 0.000 2.024 120 A HA -0.246 4.075 4.320 0.000 0.000 0.220 120 A C 2.106 179.862 177.584 0.287 0.000 1.164 120 A CA 1.570 53.810 52.037 0.338 0.000 0.643 120 A CB -0.890 18.293 19.000 0.306 0.000 0.806 120 A HN 0.548 nan 8.150 nan 0.000 0.451 121 L N -0.882 120.476 121.223 0.225 0.000 2.642 121 L HA -0.021 4.319 4.340 0.000 0.000 0.236 121 L C 1.193 178.110 176.870 0.079 0.000 1.169 121 L CA 0.601 55.556 54.840 0.192 0.000 0.851 121 L CB -0.186 41.925 42.059 0.087 0.000 0.968 121 L HN 0.263 nan 8.230 nan 0.000 0.453 122 R N 0.438 121.007 120.500 0.114 0.000 2.893 122 R HA 0.185 4.525 4.340 0.000 0.000 0.317 122 R C -0.646 175.667 176.300 0.022 0.000 1.239 122 R CA -0.388 55.719 56.100 0.011 0.000 1.128 122 R CB -0.130 30.174 30.300 0.005 0.000 1.377 122 R HN 0.243 nan 8.270 nan 0.000 0.583 123 F N -0.932 118.935 119.950 -0.139 0.000 2.440 123 F HA 0.819 5.346 4.527 0.000 0.000 0.328 123 F C 0.460 176.193 175.800 -0.111 0.000 1.070 123 F CA -1.613 56.293 58.000 -0.157 0.000 1.011 123 F CB 1.004 39.891 39.000 -0.189 0.000 1.226 123 F HN 0.088 nan 8.300 nan 0.000 0.491 124 G N 1.542 110.334 108.800 -0.014 0.000 3.187 124 G HA2 0.305 4.266 3.960 0.000 0.000 0.682 124 G HA3 0.305 4.266 3.960 0.000 0.000 0.682 124 G C -1.732 173.128 174.900 -0.068 0.000 1.266 124 G CA -0.744 44.297 45.100 -0.098 0.000 0.902 124 G HN 1.223 nan 8.290 nan 0.000 0.589 125 E N 1.552 121.727 120.200 -0.042 0.000 2.210 125 E HA 0.856 5.206 4.350 0.000 0.000 0.266 125 E C 0.727 177.307 176.600 -0.033 0.000 0.883 125 E CA -0.631 55.749 56.400 -0.033 0.000 0.761 125 E CB 2.322 32.011 29.700 -0.018 0.000 1.156 125 E HN 1.710 nan 8.360 nan 0.000 0.412 126 G N 2.107 110.887 108.800 -0.032 0.000 4.426 126 G HA2 0.339 4.299 3.960 0.000 0.000 0.182 126 G HA3 0.339 4.299 3.960 0.000 0.000 0.182 126 G C -0.050 174.835 174.900 -0.025 0.000 1.373 126 G CA 0.126 45.210 45.100 -0.027 0.000 0.879 126 G HN 1.561 nan 8.290 nan 0.000 0.294 127 A N -0.626 122.175 122.820 -0.032 0.000 3.344 127 A HA 0.317 4.637 4.320 0.000 0.000 0.301 127 A C 0.493 178.061 177.584 -0.026 0.000 1.145 127 A CA 0.997 53.017 52.037 -0.028 0.000 0.709 127 A CB -1.541 17.447 19.000 -0.020 0.000 1.472 127 A HN 1.384 nan 8.150 nan 0.000 0.370 128 S N -0.464 115.217 115.700 -0.032 0.000 2.593 128 S HA 0.553 5.023 4.470 0.000 0.000 0.236 128 S C 1.389 175.973 174.600 -0.027 0.000 0.991 128 S CA 1.015 59.198 58.200 -0.028 0.000 0.963 128 S CB 0.578 63.758 63.200 -0.033 0.000 0.865 128 S HN 2.355 nan 8.310 nan 0.000 0.488 129 G N 1.516 110.299 108.800 -0.027 0.000 2.033 129 G HA2 -0.009 3.952 3.960 0.000 0.000 0.088 129 G HA3 -0.009 3.952 3.960 0.000 0.000 0.088 129 G C 0.159 175.044 174.900 -0.024 0.000 0.790 129 G CA 0.022 45.108 45.100 -0.024 0.000 1.131 129 G HN 0.276 nan 8.290 nan 0.000 0.361 130 E N 0.409 120.591 120.200 -0.029 0.000 4.160 130 E HA 0.390 4.740 4.350 0.000 0.000 0.567 130 E C -0.039 176.544 176.600 -0.028 0.000 0.435 130 E CA 1.143 57.527 56.400 -0.027 0.000 3.714 130 E CB 0.166 29.847 29.700 -0.031 0.000 2.058 130 E HN 0.367 nan 8.360 nan 0.000 0.333 131 E N -1.054 119.127 120.200 -0.032 0.000 3.538 131 E HA 0.101 4.451 4.350 0.000 0.000 0.363 131 E C -1.973 174.608 176.600 -0.032 0.000 1.052 131 E CA -0.142 56.240 56.400 -0.031 0.000 0.848 131 E CB 0.281 29.969 29.700 -0.020 0.000 1.255 131 E HN 0.407 nan 8.360 nan 0.000 0.483 132 R N 3.909 124.384 120.500 -0.041 0.000 2.607 132 R HA 0.473 4.813 4.340 0.000 0.000 0.278 132 R C -1.052 175.227 176.300 -0.034 0.000 1.637 132 R CA -1.003 55.073 56.100 -0.039 0.000 1.325 132 R CB 0.617 30.881 30.300 -0.061 0.000 1.211 132 R HN 0.238 nan 8.270 nan 0.000 0.565 133 L N 4.015 125.226 121.223 -0.020 0.000 2.485 133 L HA 0.377 4.717 4.340 0.000 0.000 0.279 133 L C -0.411 176.449 176.870 -0.017 0.000 1.124 133 L CA 0.747 55.578 54.840 -0.016 0.000 0.888 133 L CB 0.329 42.384 42.059 -0.006 0.000 1.217 133 L HN 0.901 nan 8.230 nan 0.000 0.464 134 M N 2.531 122.115 119.600 -0.026 0.000 2.432 134 M HA 0.004 4.484 4.480 0.000 0.000 0.203 134 M C 0.468 176.748 176.300 -0.034 0.000 0.888 134 M CA 0.058 55.331 55.300 -0.044 0.000 0.759 134 M CB 0.700 33.245 32.600 -0.091 0.000 2.335 134 M HN 0.537 nan 8.290 nan 0.000 0.467 135 S N 3.376 119.058 115.700 -0.029 0.000 2.354 135 S HA -0.062 4.409 4.470 0.000 0.000 0.219 135 S C 0.658 175.269 174.600 0.018 0.000 1.035 135 S CA 1.582 59.778 58.200 -0.007 0.000 1.037 135 S CB -0.324 62.871 63.200 -0.009 0.000 0.956 135 S HN 0.812 nan 8.310 nan 0.000 0.428 136 R N 1.445 121.919 120.500 -0.043 0.000 2.943 136 R HA 0.797 5.137 4.340 0.000 0.000 0.246 136 R C -3.456 172.673 176.300 -0.285 0.000 1.201 136 R CA -2.515 53.534 56.100 -0.085 0.000 1.056 136 R CB -1.195 29.061 30.300 -0.074 0.000 1.243 136 R HN 0.050 nan 8.270 nan 0.000 0.498 137 P HA 0.138 nan 4.420 nan 0.000 0.272 137 P C -0.868 176.223 177.300 -0.348 0.000 1.223 137 P CA -0.186 62.536 63.100 -0.630 0.000 0.784 137 P CB 0.259 31.575 31.700 -0.641 0.000 0.923 138 F N 0.426 120.268 119.950 -0.181 0.000 2.459 138 F HA 0.338 4.865 4.527 0.000 0.000 0.346 138 F C 1.748 177.499 175.800 -0.081 0.000 1.128 138 F CA 0.536 58.479 58.000 -0.095 0.000 1.268 138 F CB -0.028 38.929 39.000 -0.072 0.000 1.161 138 F HN 0.280 nan 8.300 nan 0.000 0.583 139 G N 1.897 110.805 108.800 0.180 0.000 4.126 139 G HA2 0.481 4.441 3.960 0.000 0.000 0.282 139 G HA3 0.481 4.441 3.960 0.000 0.000 0.282 139 G C -1.223 173.723 174.900 0.076 0.000 1.221 139 G CA -0.250 44.904 45.100 0.090 0.000 1.527 139 G HN 0.602 nan 8.290 nan 0.000 0.612 140 V N -0.481 119.479 119.914 0.075 0.000 3.236 140 V HA 0.810 4.931 4.120 0.000 0.000 0.287 140 V C -1.332 174.790 176.094 0.046 0.000 1.491 140 V CA -0.190 62.135 62.300 0.042 0.000 1.037 140 V CB 1.886 33.711 31.823 0.002 0.000 1.160 140 V HN 0.893 nan 8.190 nan 0.000 0.453 141 A N 4.403 127.258 122.820 0.059 0.000 2.387 141 A HA 1.028 5.348 4.320 0.000 0.000 0.303 141 A C -1.536 176.094 177.584 0.077 0.000 1.145 141 A CA -0.777 51.328 52.037 0.113 0.000 0.801 141 A CB 1.843 20.991 19.000 0.248 0.000 1.342 141 A HN 1.001 nan 8.150 nan 0.000 0.440 142 L N -0.075 121.225 121.223 0.130 0.000 2.409 142 L HA 0.516 4.856 4.340 0.000 0.000 0.262 142 L C -1.320 175.599 176.870 0.083 0.000 0.992 142 L CA -0.397 54.478 54.840 0.059 0.000 0.817 142 L CB 2.181 44.243 42.059 0.004 0.000 1.350 142 L HN 0.579 nan 8.230 nan 0.000 0.411 143 L N 4.079 125.308 121.223 0.011 0.000 2.318 143 L HA 0.514 4.854 4.340 0.000 0.000 0.277 143 L C -0.765 176.113 176.870 0.013 0.000 1.008 143 L CA -0.228 54.613 54.840 0.002 0.000 0.846 143 L CB 1.550 43.578 42.059 -0.050 0.000 1.220 143 L HN 0.455 nan 8.230 nan 0.000 0.423 144 I N 3.487 124.094 120.570 0.062 0.000 2.330 144 I HA 0.405 4.575 4.170 0.000 0.000 0.286 144 I C 0.367 176.546 176.117 0.103 0.000 1.025 144 I CA -0.154 61.162 61.300 0.026 0.000 1.197 144 I CB 1.489 39.476 38.000 -0.023 0.000 1.358 144 I HN 0.569 nan 8.210 nan 0.000 0.467 145 A N 5.161 128.013 122.820 0.054 0.000 2.276 145 A HA 0.885 5.206 4.320 0.000 0.000 0.316 145 A C 0.191 177.845 177.584 0.117 0.000 1.229 145 A CA -0.202 51.910 52.037 0.124 0.000 0.851 145 A CB 0.855 19.939 19.000 0.139 0.000 1.165 145 A HN 0.800 nan 8.150 nan 0.000 0.513 146 G N 0.491 109.410 108.800 0.200 0.000 2.815 146 G HA2 0.629 4.589 3.960 0.000 0.000 0.305 146 G HA3 0.629 4.589 3.960 0.000 0.000 0.305 146 G C -1.439 173.695 174.900 0.389 0.000 1.277 146 G CA -0.304 44.919 45.100 0.206 0.000 0.795 146 G HN 1.155 nan 8.290 nan 0.000 0.528 147 H N 0.444 119.665 119.070 0.252 0.000 3.151 147 H HA 0.377 4.934 4.556 0.000 0.000 0.333 147 H C -2.043 173.388 175.328 0.171 0.000 1.093 147 H CA -0.340 55.839 56.048 0.217 0.000 1.342 147 H CB 2.183 32.100 29.762 0.258 0.000 1.983 147 H HN 0.790 nan 8.280 nan 0.000 0.503 148 D N 2.452 122.571 120.400 -0.469 0.000 2.596 148 D HA 0.319 4.959 4.640 0.000 0.000 0.234 148 D C 0.382 176.433 176.300 -0.416 0.000 1.181 148 D CA -0.275 53.573 54.000 -0.254 0.000 0.856 148 D CB 1.736 42.495 40.800 -0.068 0.000 1.498 148 D HN 0.470 nan 8.370 nan 0.000 0.446 149 A N 0.947 123.665 122.820 -0.170 0.000 2.131 149 A HA -0.194 4.126 4.320 0.000 0.000 0.220 149 A C 1.270 178.791 177.584 -0.106 0.000 1.158 149 A CA 1.574 53.548 52.037 -0.105 0.000 0.665 149 A CB -0.379 18.602 19.000 -0.032 0.000 0.795 149 A HN 0.586 nan 8.150 nan 0.000 0.460 150 D N -0.595 119.740 120.400 -0.108 0.000 2.269 150 D HA -0.017 4.623 4.640 0.000 0.000 0.220 150 D C 0.323 176.582 176.300 -0.068 0.000 0.962 150 D CA 0.870 54.829 54.000 -0.068 0.000 0.884 150 D CB -0.111 40.662 40.800 -0.044 0.000 1.023 150 D HN 0.350 nan 8.370 nan 0.000 0.484 151 D N -0.107 120.242 120.400 -0.085 0.000 2.535 151 D HA 0.276 4.916 4.640 0.000 0.000 0.229 151 D C 1.188 177.427 176.300 -0.102 0.000 1.238 151 D CA 0.094 54.062 54.000 -0.053 0.000 0.824 151 D CB 1.624 42.434 40.800 0.016 0.000 1.045 151 D HN 0.133 nan 8.370 nan 0.000 0.500 152 G N 1.267 109.908 108.800 -0.265 0.000 2.578 152 G HA2 -0.337 3.624 3.960 0.000 0.000 0.275 152 G HA3 -0.337 3.624 3.960 0.000 0.000 0.275 152 G C -0.402 174.329 174.900 -0.282 0.000 1.271 152 G CA -0.496 44.349 45.100 -0.426 0.000 0.941 152 G HN 0.231 nan 8.290 nan 0.000 0.564 153 Y N 2.918 123.291 120.300 0.121 0.000 2.713 153 Y HA 0.368 4.918 4.550 0.000 0.000 0.341 153 Y C 1.426 177.398 175.900 0.120 0.000 1.167 153 Y CA 0.604 58.812 58.100 0.181 0.000 1.503 153 Y CB 0.012 38.596 38.460 0.207 0.000 1.199 153 Y HN 0.479 nan 8.280 nan 0.000 0.525 154 Q N 2.978 122.953 119.800 0.292 0.000 2.351 154 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 154 Q C -1.504 174.627 176.000 0.219 0.000 1.077 154 Q CA -1.448 54.484 55.803 0.216 0.000 0.843 154 Q CB 2.856 31.814 28.738 0.367 0.000 1.367 154 Q HN 0.556 nan 8.270 nan 0.000 0.449 155 L N 1.280 122.522 121.223 0.032 0.000 2.439 155 L HA 0.599 4.940 4.340 0.000 0.000 0.270 155 L C -1.989 174.862 176.870 -0.033 0.000 0.972 155 L CA -0.255 54.636 54.840 0.084 0.000 0.836 155 L CB 1.293 43.371 42.059 0.031 0.000 1.255 155 L HN 0.552 nan 8.230 nan 0.000 0.404 156 F N 2.805 122.821 119.950 0.110 0.000 2.556 156 F HA 0.508 5.035 4.527 0.000 0.000 0.327 156 F C -0.222 175.678 175.800 0.167 0.000 1.059 156 F CA -0.509 57.599 58.000 0.181 0.000 0.953 156 F CB 1.650 40.728 39.000 0.129 0.000 1.227 156 F HN 0.514 nan 8.300 nan 0.000 0.478 157 H N 0.851 120.108 119.070 0.312 0.000 2.708 157 H HA 0.737 5.294 4.556 0.000 0.000 0.320 157 H C -1.372 174.098 175.328 0.238 0.000 0.991 157 H CA -0.914 55.218 56.048 0.140 0.000 1.243 157 H CB 1.066 30.805 29.762 -0.037 0.000 1.446 157 H HN 0.797 nan 8.280 nan 0.000 0.502 158 A N 4.821 127.791 122.820 0.249 0.000 2.292 158 A HA 0.337 4.658 4.320 0.000 0.000 0.319 158 A C -0.371 177.189 177.584 -0.040 0.000 1.206 158 A CA -0.622 51.458 52.037 0.072 0.000 0.835 158 A CB 1.068 20.083 19.000 0.026 0.000 1.164 158 A HN 0.857 nan 8.150 nan 0.000 0.505 159 E N 2.207 122.353 120.200 -0.089 0.000 2.227 159 E HA 0.516 4.866 4.350 0.000 0.000 0.268 159 E C -2.132 174.465 176.600 -0.004 0.000 0.907 159 E CA -1.990 54.359 56.400 -0.086 0.000 0.786 159 E CB 2.057 31.662 29.700 -0.159 0.000 1.191 159 E HN 0.326 nan 8.360 nan 0.000 0.411 160 P HA -0.140 nan 4.420 nan 0.000 0.225 160 P C 0.890 178.155 177.300 -0.058 0.000 1.148 160 P CA 1.018 64.119 63.100 0.002 0.000 0.779 160 P CB 0.184 31.870 31.700 -0.024 0.000 0.780 161 S N -1.335 114.342 115.700 -0.038 0.000 2.383 161 S HA -0.068 4.402 4.470 0.000 0.000 0.229 161 S C 1.870 176.506 174.600 0.060 0.000 1.030 161 S CA 1.576 59.767 58.200 -0.015 0.000 1.002 161 S CB -1.363 61.831 63.200 -0.011 0.000 0.829 161 S HN 0.290 nan 8.310 nan 0.000 0.467 162 G N 0.215 109.054 108.800 0.066 0.000 2.260 162 G HA2 -0.100 3.860 3.960 0.000 0.000 0.179 162 G HA3 -0.100 3.860 3.960 0.000 0.000 0.179 162 G C 0.228 175.193 174.900 0.108 0.000 1.002 162 G CA 0.186 45.353 45.100 0.111 0.000 0.677 162 G HN 1.180 nan 8.290 nan 0.000 0.486 163 T N -0.748 113.836 114.554 0.049 0.000 2.937 163 T HA 0.891 5.241 4.350 0.000 0.000 0.283 163 T C -0.345 174.398 174.700 0.071 0.000 1.012 163 T CA -0.260 61.826 62.100 -0.024 0.000 0.997 163 T CB 2.346 71.085 68.868 -0.214 0.000 1.136 163 T HN 1.580 nan 8.240 nan 0.000 0.551 164 F N -1.987 117.840 119.950 -0.206 0.000 2.719 164 F HA 0.751 5.278 4.527 0.000 0.000 0.309 164 F C -2.233 173.496 175.800 -0.119 0.000 1.138 164 F CA -1.822 56.122 58.000 -0.093 0.000 0.943 164 F CB 0.783 39.823 39.000 0.067 0.000 1.304 164 F HN 0.658 nan 8.300 nan 0.000 0.445 165 Y N 0.551 121.043 120.300 0.320 0.000 2.602 165 Y HA 0.671 5.221 4.550 0.000 0.000 0.342 165 Y C -0.270 175.826 175.900 0.328 0.000 1.029 165 Y CA -1.193 57.037 58.100 0.217 0.000 1.080 165 Y CB 1.986 40.583 38.460 0.228 0.000 1.284 165 Y HN 0.813 nan 8.280 nan 0.000 0.485 166 R N 1.084 121.692 120.500 0.181 0.000 2.474 166 R HA 0.515 4.855 4.340 0.000 0.000 0.295 166 R C -1.907 174.347 176.300 -0.076 0.000 0.980 166 R CA -0.302 55.641 56.100 -0.261 0.000 0.934 166 R CB 0.783 30.748 30.300 -0.558 0.000 1.101 166 R HN 0.798 nan 8.270 nan 0.000 0.469 167 Y N 1.165 121.294 120.300 -0.285 0.000 2.630 167 Y HA 0.289 4.839 4.550 0.000 0.000 0.337 167 Y C 0.894 176.593 175.900 -0.336 0.000 1.051 167 Y CA -0.804 57.142 58.100 -0.256 0.000 1.121 167 Y CB 2.488 40.837 38.460 -0.185 0.000 1.299 167 Y HN 0.664 nan 8.280 nan 0.000 0.498 168 N N 0.346 118.841 118.700 -0.341 0.000 2.415 168 N HA 0.368 5.108 4.740 0.000 0.000 0.174 168 N C -0.746 174.388 175.510 -0.627 0.000 1.048 168 N CA 0.295 52.910 53.050 -0.725 0.000 0.895 168 N CB 0.680 38.230 38.487 -1.562 0.000 1.036 168 N HN 0.501 nan 8.380 nan 0.000 0.449 169 A N 0.841 123.458 122.820 -0.339 0.000 2.582 169 A HA 0.619 4.940 4.320 0.000 0.000 0.297 169 A C -1.644 175.929 177.584 -0.019 0.000 1.059 169 A CA -0.523 51.419 52.037 -0.160 0.000 0.705 169 A CB 1.838 20.751 19.000 -0.146 0.000 1.279 169 A HN 0.012 nan 8.150 nan 0.000 0.404 170 K N 0.234 120.574 120.400 -0.100 0.000 2.597 170 K HA 0.872 5.192 4.320 0.000 0.000 0.282 170 K C -1.515 174.956 176.600 -0.215 0.000 0.975 170 K CA 0.467 56.618 56.287 -0.227 0.000 0.867 170 K CB 1.994 34.082 32.500 -0.687 0.000 1.465 170 K HN 2.075 nan 8.250 nan 0.000 0.417 171 A N 2.954 125.640 122.820 -0.224 0.000 2.449 171 A HA 0.835 5.155 4.320 0.000 0.000 0.302 171 A C -1.055 176.403 177.584 -0.209 0.000 1.048 171 A CA -0.713 51.220 52.037 -0.172 0.000 0.708 171 A CB 0.493 19.437 19.000 -0.093 0.000 1.274 171 A HN 0.782 nan 8.150 nan 0.000 0.410 172 I N -0.997 119.464 120.570 -0.181 0.000 2.934 172 I HA 0.973 5.143 4.170 0.000 0.000 0.306 172 I C 0.321 176.393 176.117 -0.075 0.000 1.110 172 I CA -0.378 60.830 61.300 -0.153 0.000 1.019 172 I CB 2.183 40.063 38.000 -0.201 0.000 1.227 172 I HN 1.873 nan 8.210 nan 0.000 0.434 173 G N 2.637 111.413 108.800 -0.039 0.000 2.566 173 G HA2 -0.096 3.865 3.960 0.000 0.000 0.599 173 G HA3 -0.096 3.865 3.960 0.000 0.000 0.599 173 G C -0.284 174.609 174.900 -0.012 0.000 1.292 173 G CA -0.365 44.724 45.100 -0.019 0.000 0.922 173 G HN 1.571 nan 8.290 nan 0.000 0.514 174 S N -0.094 115.602 115.700 -0.007 0.000 2.962 174 S HA 0.507 4.977 4.470 0.000 0.000 0.320 174 S C 1.382 175.978 174.600 -0.007 0.000 1.186 174 S CA 0.998 59.196 58.200 -0.004 0.000 1.180 174 S CB 0.236 63.435 63.200 -0.002 0.000 1.491 174 S HN 2.712 nan 8.310 nan 0.000 0.556 175 G N 1.996 110.791 108.800 -0.008 0.000 2.870 175 G HA2 -0.196 3.765 3.960 0.000 0.000 0.216 175 G HA3 -0.196 3.765 3.960 0.000 0.000 0.216 175 G C 0.833 175.725 174.900 -0.014 0.000 0.973 175 G CA 0.070 45.165 45.100 -0.009 0.000 0.807 175 G HN 1.158 nan 8.290 nan 0.000 0.573 176 S N 0.297 115.987 115.700 -0.018 0.000 2.507 176 S HA 0.024 4.494 4.470 0.000 0.000 0.235 176 S C 1.683 176.277 174.600 -0.011 0.000 0.988 176 S CA 1.738 59.922 58.200 -0.027 0.000 0.944 176 S CB 0.304 63.482 63.200 -0.037 0.000 0.762 176 S HN 0.437 nan 8.310 nan 0.000 0.526 177 E N 2.401 122.601 120.200 -0.001 0.000 2.008 177 E HA 0.083 4.434 4.350 0.000 0.000 0.191 177 E C 2.184 178.787 176.600 0.006 0.000 0.986 177 E CA 1.651 58.055 56.400 0.007 0.000 0.807 177 E CB -1.235 28.471 29.700 0.009 0.000 0.766 177 E HN 0.449 nan 8.360 nan 0.000 0.450 178 G N 0.068 108.871 108.800 0.004 0.000 2.403 178 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 178 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 178 G C 1.681 176.584 174.900 0.004 0.000 1.154 178 G CA 0.920 46.023 45.100 0.005 0.000 0.784 178 G HN 0.440 nan 8.290 nan 0.000 0.538 179 A N 0.125 122.944 122.820 -0.002 0.000 1.883 179 A HA -0.098 4.222 4.320 0.000 0.000 0.217 179 A C 2.331 179.915 177.584 0.001 0.000 1.186 179 A CA 1.894 53.928 52.037 -0.005 0.000 0.624 179 A CB -0.425 18.564 19.000 -0.019 0.000 0.822 179 A HN 0.288 nan 8.150 nan 0.000 0.444 180 Q N -0.589 119.210 119.800 -0.002 0.000 2.226 180 Q HA -0.101 4.240 4.340 0.000 0.000 0.204 180 Q C 2.346 178.361 176.000 0.024 0.000 0.975 180 Q CA 1.412 57.220 55.803 0.009 0.000 0.866 180 Q CB -0.571 28.173 28.738 0.009 0.000 0.915 180 Q HN 0.665 nan 8.270 nan 0.000 0.440 181 A N 0.668 123.500 122.820 0.020 0.000 1.841 181 A HA -0.214 4.106 4.320 0.000 0.000 0.214 181 A C 2.066 179.669 177.584 0.032 0.000 1.195 181 A CA 1.763 53.815 52.037 0.024 0.000 0.611 181 A CB -0.616 18.395 19.000 0.019 0.000 0.835 181 A HN 0.361 nan 8.150 nan 0.000 0.443 182 E N 0.238 120.454 120.200 0.027 0.000 2.070 182 E HA -0.197 4.153 4.350 0.000 0.000 0.197 182 E C 1.805 178.435 176.600 0.050 0.000 1.004 182 E CA 1.624 58.043 56.400 0.032 0.000 0.805 182 E CB -0.480 29.233 29.700 0.022 0.000 0.744 182 E HN 0.542 nan 8.360 nan 0.000 0.451 183 L N 0.029 121.284 121.223 0.053 0.000 2.191 183 L HA -0.139 4.201 4.340 0.000 0.000 0.212 183 L C 2.302 179.244 176.870 0.121 0.000 1.103 183 L CA 0.324 55.215 54.840 0.086 0.000 0.769 183 L CB -0.343 41.756 42.059 0.065 0.000 0.908 183 L HN 0.338 nan 8.230 nan 0.000 0.438 184 L N 0.091 121.367 121.223 0.088 0.000 2.141 184 L HA -0.133 4.207 4.340 0.000 0.000 0.209 184 L C 1.456 178.390 176.870 0.106 0.000 1.094 184 L CA 1.738 56.633 54.840 0.092 0.000 0.763 184 L CB -0.796 41.297 42.059 0.057 0.000 0.908 184 L HN 0.406 nan 8.230 nan 0.000 0.437 185 N N -0.536 118.216 118.700 0.086 0.000 2.279 185 N HA 0.040 4.780 4.740 0.000 0.000 0.226 185 N C 0.651 176.209 175.510 0.080 0.000 1.126 185 N CA 0.072 53.166 53.050 0.075 0.000 0.846 185 N CB 0.951 39.467 38.487 0.049 0.000 1.050 185 N HN 0.407 nan 8.380 nan 0.000 0.502 186 E N -0.697 119.568 120.200 0.108 0.000 2.940 186 E HA 0.013 4.363 4.350 0.000 0.000 0.203 186 E C 0.040 176.681 176.600 0.069 0.000 0.995 186 E CA -0.278 56.174 56.400 0.085 0.000 1.396 186 E CB 0.207 29.947 29.700 0.067 0.000 1.310 186 E HN 0.174 nan 8.360 nan 0.000 0.613 187 W N 4.469 125.761 121.300 -0.013 0.000 2.343 187 W HA -0.017 4.643 4.660 0.000 0.000 0.337 187 W C -0.078 176.450 176.519 0.015 0.000 1.320 187 W CA 1.232 58.543 57.345 -0.056 0.000 1.290 187 W CB 0.141 29.584 29.460 -0.030 0.000 1.206 187 W HN 0.146 nan 8.180 nan 0.000 0.565 188 H N 1.290 119.409 119.070 -1.584 0.000 3.026 188 H HA 0.279 4.835 4.556 0.000 0.000 0.352 188 H C 0.709 175.140 175.328 -1.495 0.000 1.090 188 H CA -0.687 54.529 56.048 -1.387 0.000 1.268 188 H CB 0.718 30.143 29.762 -0.562 0.000 1.816 188 H HN 0.244 nan 8.280 nan 0.000 0.518 189 S N 1.915 116.988 115.700 -1.046 0.000 2.434 189 S HA -0.225 4.245 4.470 0.000 0.000 0.243 189 S C 0.775 175.333 174.600 -0.069 0.000 1.045 189 S CA 1.490 59.516 58.200 -0.290 0.000 1.019 189 S CB -0.545 62.669 63.200 0.024 0.000 0.811 189 S HN 0.559 nan 8.310 nan 0.000 0.485 190 S N 1.498 117.229 115.700 0.050 0.000 2.738 190 S HA 0.481 4.951 4.470 0.000 0.000 0.227 190 S C -0.223 174.452 174.600 0.125 0.000 1.311 190 S CA -0.480 57.779 58.200 0.098 0.000 1.249 190 S CB -0.239 62.995 63.200 0.056 0.000 1.030 190 S HN 0.349 nan 8.310 nan 0.000 0.512 191 L N 2.467 123.615 121.223 -0.124 0.000 2.307 191 L HA 0.412 4.753 4.340 0.000 0.000 0.282 191 L C 1.095 177.933 176.870 -0.053 0.000 1.051 191 L CA -0.471 54.242 54.840 -0.212 0.000 0.804 191 L CB 1.407 43.201 42.059 -0.440 0.000 1.197 191 L HN 0.301 nan 8.230 nan 0.000 0.431 192 T N -0.316 114.224 114.554 -0.023 0.000 2.847 192 T HA 0.180 4.530 4.350 0.000 0.000 0.279 192 T C 0.913 175.608 174.700 -0.010 0.000 0.984 192 T CA -0.660 61.440 62.100 0.001 0.000 0.988 192 T CB 1.102 69.977 68.868 0.011 0.000 1.040 192 T HN 0.466 nan 8.240 nan 0.000 0.528 193 L N 0.919 122.141 121.223 -0.001 0.000 2.017 193 L HA 0.085 4.425 4.340 0.000 0.000 0.208 193 L C 2.549 179.418 176.870 -0.001 0.000 1.073 193 L CA 1.841 56.677 54.840 -0.006 0.000 0.745 193 L CB -0.786 41.273 42.059 -0.000 0.000 0.894 193 L HN 0.759 nan 8.230 nan 0.000 0.432 194 K N -0.335 120.070 120.400 0.008 0.000 2.147 194 K HA -0.138 4.182 4.320 0.000 0.000 0.205 194 K C 1.960 178.554 176.600 -0.009 0.000 1.049 194 K CA 1.489 57.781 56.287 0.008 0.000 0.936 194 K CB -0.161 32.348 32.500 0.015 0.000 0.722 194 K HN 0.443 nan 8.250 nan 0.000 0.446 195 E N 0.283 120.474 120.200 -0.015 0.000 2.072 195 E HA -0.134 4.216 4.350 0.000 0.000 0.191 195 E C 2.097 178.673 176.600 -0.040 0.000 0.985 195 E CA 1.035 57.419 56.400 -0.027 0.000 0.801 195 E CB -0.114 29.565 29.700 -0.036 0.000 0.750 195 E HN 0.363 nan 8.360 nan 0.000 0.452 196 A N 1.385 124.180 122.820 -0.042 0.000 1.969 196 A HA -0.212 4.109 4.320 0.000 0.000 0.218 196 A C 1.884 179.441 177.584 -0.044 0.000 1.169 196 A CA 1.251 53.269 52.037 -0.032 0.000 0.635 196 A CB -0.338 18.657 19.000 -0.008 0.000 0.810 196 A HN 0.154 nan 8.150 nan 0.000 0.445 197 E N -0.553 119.611 120.200 -0.060 0.000 2.077 197 E HA -0.182 4.168 4.350 0.000 0.000 0.193 197 E C 1.576 178.127 176.600 -0.081 0.000 0.989 197 E CA 1.235 57.574 56.400 -0.102 0.000 0.800 197 E CB -0.212 29.421 29.700 -0.111 0.000 0.746 197 E HN 0.465 nan 8.360 nan 0.000 0.452 198 L N 0.351 121.544 121.223 -0.052 0.000 2.291 198 L HA -0.105 4.235 4.340 0.000 0.000 0.214 198 L C 2.006 178.857 176.870 -0.032 0.000 1.120 198 L CA 0.794 55.611 54.840 -0.039 0.000 0.799 198 L CB -0.439 41.605 42.059 -0.024 0.000 0.925 198 L HN 0.186 nan 8.230 nan 0.000 0.446 199 L N -1.327 119.878 121.223 -0.031 0.000 2.068 199 L HA -0.020 4.321 4.340 0.000 0.000 0.204 199 L C 2.347 179.205 176.870 -0.020 0.000 1.076 199 L CA 1.528 56.357 54.840 -0.019 0.000 0.753 199 L CB -0.655 41.396 42.059 -0.013 0.000 0.910 199 L HN 0.005 nan 8.230 nan 0.000 0.439 200 V N -0.279 119.616 119.914 -0.032 0.000 2.295 200 V HA -0.266 3.854 4.120 0.000 0.000 0.246 200 V C 2.613 178.680 176.094 -0.045 0.000 1.049 200 V CA 1.653 63.929 62.300 -0.038 0.000 1.024 200 V CB -0.672 31.116 31.823 -0.059 0.000 0.648 200 V HN 0.404 nan 8.190 nan 0.000 0.447 201 L N -0.075 121.114 121.223 -0.057 0.000 2.079 201 L HA -0.171 4.169 4.340 0.000 0.000 0.210 201 L C 2.384 179.234 176.870 -0.034 0.000 1.081 201 L CA 1.933 56.741 54.840 -0.052 0.000 0.752 201 L CB -0.795 41.228 42.059 -0.060 0.000 0.896 201 L HN 0.264 nan 8.230 nan 0.000 0.433 202 K N -0.614 119.771 120.400 -0.026 0.000 2.031 202 K HA -0.098 4.222 4.320 0.000 0.000 0.205 202 K C 2.120 178.713 176.600 -0.013 0.000 1.049 202 K CA 1.369 57.647 56.287 -0.016 0.000 0.939 202 K CB -0.130 32.364 32.500 -0.011 0.000 0.717 202 K HN 0.284 nan 8.250 nan 0.000 0.438 203 I N 1.453 122.016 120.570 -0.012 0.000 2.361 203 I HA -0.297 3.874 4.170 0.000 0.000 0.251 203 I C 2.134 178.243 176.117 -0.013 0.000 1.133 203 I CA 0.876 62.171 61.300 -0.008 0.000 1.413 203 I CB -0.190 37.806 38.000 -0.005 0.000 1.073 203 I HN 0.194 nan 8.210 nan 0.000 0.424 204 L N 0.683 121.895 121.223 -0.019 0.000 1.948 204 L HA -0.254 4.087 4.340 0.000 0.000 0.212 204 L C 2.670 179.531 176.870 -0.015 0.000 1.074 204 L CA 1.605 56.433 54.840 -0.020 0.000 0.753 204 L CB -0.811 41.232 42.059 -0.026 0.000 0.888 204 L HN 0.187 nan 8.230 nan 0.000 0.432 205 K N 0.083 120.473 120.400 -0.016 0.000 2.097 205 K HA -0.359 3.961 4.320 0.000 0.000 0.214 205 K C 2.076 178.671 176.600 -0.009 0.000 1.052 205 K CA 2.357 58.637 56.287 -0.012 0.000 0.932 205 K CB -0.232 32.260 32.500 -0.012 0.000 0.716 205 K HN 0.307 nan 8.250 nan 0.000 0.455 206 Q N 0.303 120.099 119.800 -0.008 0.000 1.857 206 Q HA -0.162 4.178 4.340 0.000 0.000 0.237 206 Q C 1.777 177.774 176.000 -0.004 0.000 1.004 206 Q CA 2.614 58.415 55.803 -0.005 0.000 0.881 206 Q CB -0.155 28.581 28.738 -0.003 0.000 0.946 206 Q HN 0.376 nan 8.270 nan 0.000 0.421 207 V N -0.747 119.164 119.914 -0.005 0.000 3.611 207 V HA 0.028 4.148 4.120 0.000 0.000 0.281 207 V C 1.446 177.536 176.094 -0.007 0.000 1.247 207 V CA 0.498 62.795 62.300 -0.005 0.000 1.198 207 V CB -0.830 30.990 31.823 -0.005 0.000 0.977 207 V HN 0.409 nan 8.190 nan 0.000 0.445 208 M N 0.019 119.614 119.600 -0.008 0.000 1.865 208 M HA 0.318 4.798 4.480 0.000 0.000 0.180 208 M C 1.553 177.849 176.300 -0.006 0.000 1.415 208 M CA 1.853 57.148 55.300 -0.009 0.000 1.128 208 M CB 0.491 33.084 32.600 -0.010 0.000 0.843 208 M HN 0.474 nan 8.290 nan 0.000 0.465 209 E N -0.937 119.259 120.200 -0.006 0.000 2.591 209 E HA 0.049 4.399 4.350 0.000 0.000 0.291 209 E C -0.875 175.722 176.600 -0.004 0.000 1.087 209 E CA -0.098 56.299 56.400 -0.004 0.000 2.155 209 E CB -0.091 29.607 29.700 -0.004 0.000 2.207 209 E HN 0.432 nan 8.360 nan 0.000 1.123 210 E N 1.629 121.826 120.200 -0.004 0.000 2.442 210 E HA 0.086 4.436 4.350 0.000 0.000 0.260 210 E C -0.159 176.438 176.600 -0.005 0.000 1.148 210 E CA -0.085 56.313 56.400 -0.004 0.000 0.976 210 E CB 0.192 29.890 29.700 -0.004 0.000 0.967 210 E HN 0.081 nan 8.360 nan 0.000 0.454 211 K N 1.186 121.583 120.400 -0.004 0.000 2.472 211 K HA -0.036 4.284 4.320 0.000 0.000 0.280 211 K C -0.379 176.218 176.600 -0.005 0.000 1.028 211 K CA -0.074 56.210 56.287 -0.004 0.000 1.045 211 K CB -0.072 32.426 32.500 -0.003 0.000 0.902 211 K HN 0.303 nan 8.250 nan 0.000 0.478 212 L N 5.896 127.115 121.223 -0.007 0.000 2.536 212 L HA 0.137 4.477 4.340 0.000 0.000 0.282 212 L C -0.917 175.948 176.870 -0.008 0.000 1.147 212 L CA 0.410 55.244 54.840 -0.009 0.000 0.936 212 L CB -0.665 41.387 42.059 -0.012 0.000 1.279 212 L HN 0.748 nan 8.230 nan 0.000 0.461 213 D N 2.383 122.779 120.400 -0.007 0.000 2.299 213 D HA 0.200 4.840 4.640 0.000 0.000 0.243 213 D C 0.206 176.502 176.300 -0.006 0.000 0.982 213 D CA -0.698 53.298 54.000 -0.005 0.000 0.924 213 D CB 0.763 41.561 40.800 -0.003 0.000 1.238 213 D HN 0.437 nan 8.370 nan 0.000 0.484 214 E N 0.685 120.883 120.200 -0.004 0.000 2.385 214 E HA -0.096 4.254 4.350 0.000 0.000 0.201 214 E C -0.648 175.952 176.600 0.001 0.000 1.250 214 E CA 0.312 56.711 56.400 -0.002 0.000 1.104 214 E CB -0.980 28.722 29.700 0.003 0.000 1.174 214 E HN 0.625 nan 8.360 nan 0.000 0.461 215 N N 0.171 118.871 118.700 -0.001 0.000 2.419 215 N HA -0.032 4.709 4.740 0.000 0.000 0.216 215 N C 0.664 176.174 175.510 -0.000 0.000 1.118 215 N CA 0.454 53.504 53.050 0.001 0.000 0.850 215 N CB 0.249 38.737 38.487 0.001 0.000 1.292 215 N HN 0.183 nan 8.380 nan 0.000 0.467 216 N N 0.772 119.471 118.700 -0.003 0.000 2.230 216 N HA 0.221 4.961 4.740 0.000 0.000 0.202 216 N C -0.673 174.833 175.510 -0.007 0.000 1.119 216 N CA -0.172 52.876 53.050 -0.004 0.000 0.851 216 N CB 0.831 39.316 38.487 -0.004 0.000 0.990 216 N HN -0.028 nan 8.380 nan 0.000 0.497 217 A N 0.121 122.936 122.820 -0.009 0.000 2.381 217 A HA 0.588 4.908 4.320 0.000 0.000 0.299 217 A C -1.217 176.357 177.584 -0.016 0.000 1.049 217 A CA -0.680 51.347 52.037 -0.017 0.000 0.715 217 A CB 1.343 20.329 19.000 -0.023 0.000 1.222 217 A HN 0.288 nan 8.150 nan 0.000 0.428 218 Q N 1.587 121.377 119.800 -0.017 0.000 2.309 218 Q HA 0.767 5.107 4.340 0.000 0.000 0.264 218 Q C -1.967 174.009 176.000 -0.039 0.000 1.008 218 Q CA -0.624 55.172 55.803 -0.011 0.000 0.853 218 Q CB 1.714 30.458 28.738 0.010 0.000 1.314 218 Q HN 0.686 nan 8.270 nan 0.000 0.448 219 L N 2.704 123.890 121.223 -0.061 0.000 2.431 219 L HA 0.745 5.085 4.340 0.000 0.000 0.266 219 L C -1.350 175.426 176.870 -0.156 0.000 0.978 219 L CA 0.102 54.839 54.840 -0.172 0.000 0.822 219 L CB 2.313 44.183 42.059 -0.315 0.000 1.310 219 L HN 0.907 nan 8.230 nan 0.000 0.409 220 S N 2.906 118.518 115.700 -0.146 0.000 2.671 220 S HA 0.953 5.423 4.470 0.000 0.000 0.277 220 S C -0.700 173.929 174.600 0.049 0.000 1.165 220 S CA -0.185 58.038 58.200 0.039 0.000 0.822 220 S CB 1.438 64.613 63.200 -0.042 0.000 1.150 220 S HN 1.496 nan 8.310 nan 0.000 0.479 221 C N 0.515 119.885 119.300 0.117 0.000 3.306 221 C HA 0.854 5.314 4.460 0.000 0.000 0.335 221 C C -1.485 173.525 174.990 0.034 0.000 1.382 221 C CA -0.764 58.333 59.018 0.131 0.000 1.254 221 C CB 0.297 28.186 27.740 0.250 0.000 1.555 221 C HN 1.342 nan 8.230 nan 0.000 0.463 222 I N 2.506 123.144 120.570 0.113 0.000 2.686 222 I HA 0.804 4.974 4.170 0.000 0.000 0.295 222 I C -0.468 175.687 176.117 0.064 0.000 1.114 222 I CA 0.154 61.549 61.300 0.158 0.000 1.038 222 I CB 2.421 40.631 38.000 0.349 0.000 1.238 222 I HN 1.230 nan 8.210 nan 0.000 0.420 223 T N 2.050 116.658 114.554 0.090 0.000 2.864 223 T HA 0.336 4.686 4.350 0.000 0.000 0.299 223 T C 0.567 175.333 174.700 0.110 0.000 1.166 223 T CA -0.796 61.367 62.100 0.105 0.000 1.007 223 T CB 2.094 70.979 68.868 0.028 0.000 1.219 223 T HN 0.780 nan 8.240 nan 0.000 0.506 224 K N -0.025 120.405 120.400 0.050 0.000 2.063 224 K HA -0.177 4.143 4.320 0.000 0.000 0.208 224 K C 2.028 178.591 176.600 -0.061 0.000 1.048 224 K CA 1.516 57.658 56.287 -0.241 0.000 0.928 224 K CB -0.112 32.177 32.500 -0.352 0.000 0.713 224 K HN 0.539 nan 8.250 nan 0.000 0.442 225 Q N 0.791 120.588 119.800 -0.005 0.000 2.030 225 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 225 Q C 0.836 176.840 176.000 0.006 0.000 0.986 225 Q CA 1.991 57.796 55.803 0.003 0.000 0.843 225 Q CB -0.223 28.520 28.738 0.009 0.000 0.904 225 Q HN 0.522 nan 8.270 nan 0.000 0.420 226 D N -1.125 119.280 120.400 0.008 0.000 2.479 226 D HA 0.354 4.994 4.640 0.000 0.000 0.218 226 D C 0.672 176.992 176.300 0.033 0.000 1.177 226 D CA 0.530 54.534 54.000 0.006 0.000 0.830 226 D CB 0.808 41.591 40.800 -0.028 0.000 1.014 226 D HN 0.313 nan 8.370 nan 0.000 0.503 227 G N 1.434 110.277 108.800 0.072 0.000 2.552 227 G HA2 -0.311 3.649 3.960 0.000 0.000 0.265 227 G HA3 -0.311 3.649 3.960 0.000 0.000 0.265 227 G C -0.474 174.526 174.900 0.167 0.000 1.234 227 G CA -0.536 44.650 45.100 0.143 0.000 0.944 227 G HN 0.251 nan 8.290 nan 0.000 0.568 228 F N 2.773 122.750 119.950 0.046 0.000 2.421 228 F HA 0.642 5.169 4.527 0.000 0.000 0.358 228 F C 0.423 176.234 175.800 0.018 0.000 1.115 228 F CA -0.393 57.627 58.000 0.035 0.000 1.160 228 F CB 0.769 39.785 39.000 0.026 0.000 1.123 228 F HN 0.276 nan 8.300 nan 0.000 0.508 229 K N 7.824 127.880 120.400 -0.572 0.000 2.378 229 K HA 0.439 4.760 4.320 0.000 0.000 0.252 229 K C -0.891 175.357 176.600 -0.587 0.000 0.931 229 K CA -0.531 55.478 56.287 -0.463 0.000 0.794 229 K CB 2.448 34.751 32.500 -0.328 0.000 1.181 229 K HN 0.615 nan 8.250 nan 0.000 0.425 230 I N 4.086 124.429 120.570 -0.379 0.000 2.310 230 I HA 0.146 4.317 4.170 0.000 0.000 0.287 230 I C -0.353 175.748 176.117 -0.026 0.000 1.073 230 I CA -0.970 60.221 61.300 -0.183 0.000 1.216 230 I CB 0.041 37.989 38.000 -0.087 0.000 1.415 230 I HN 0.389 nan 8.210 nan 0.000 0.480 231 Y N 5.271 125.479 120.300 -0.153 0.000 2.981 231 Y HA -0.208 4.342 4.550 0.000 0.000 0.359 231 Y C 1.367 177.227 175.900 -0.065 0.000 1.271 231 Y CA 0.174 58.216 58.100 -0.096 0.000 1.617 231 Y CB -0.504 37.908 38.460 -0.079 0.000 1.154 231 Y HN 0.570 nan 8.280 nan 0.000 0.570 232 D N 2.336 122.760 120.400 0.039 0.000 2.371 232 D HA -0.039 4.602 4.640 0.000 0.000 0.242 232 D C 0.529 176.857 176.300 0.047 0.000 1.218 232 D CA -0.324 53.690 54.000 0.025 0.000 0.945 232 D CB 0.637 41.431 40.800 -0.010 0.000 1.137 232 D HN 0.606 nan 8.370 nan 0.000 0.464 233 N N 0.455 119.172 118.700 0.028 0.000 2.104 233 N HA -0.209 4.531 4.740 0.000 0.000 0.190 233 N C 1.657 177.181 175.510 0.024 0.000 1.024 233 N CA 1.554 54.619 53.050 0.025 0.000 0.853 233 N CB -0.100 38.396 38.487 0.014 0.000 1.008 233 N HN 0.629 nan 8.380 nan 0.000 0.424 234 E N 1.720 121.931 120.200 0.018 0.000 2.051 234 E HA -0.159 4.192 4.350 0.000 0.000 0.192 234 E C 1.627 178.242 176.600 0.026 0.000 0.991 234 E CA 0.823 57.232 56.400 0.015 0.000 0.799 234 E CB -0.081 29.623 29.700 0.007 0.000 0.748 234 E HN 0.152 nan 8.360 nan 0.000 0.449 235 K N 0.835 121.259 120.400 0.041 0.000 1.987 235 K HA -0.118 4.202 4.320 0.000 0.000 0.216 235 K C 2.455 179.102 176.600 0.079 0.000 1.051 235 K CA 1.965 58.295 56.287 0.072 0.000 0.942 235 K CB -1.193 31.378 32.500 0.117 0.000 0.722 235 K HN 0.201 nan 8.250 nan 0.000 0.444 236 T N 1.897 116.505 114.554 0.090 0.000 2.685 236 T HA -0.207 4.143 4.350 0.000 0.000 0.268 236 T C 1.968 176.676 174.700 0.013 0.000 1.034 236 T CA 1.832 63.953 62.100 0.035 0.000 1.149 236 T CB -0.399 68.479 68.868 0.017 0.000 0.860 236 T HN 0.425 nan 8.240 nan 0.000 0.449 237 A N 2.160 124.991 122.820 0.017 0.000 1.873 237 A HA -0.236 4.084 4.320 0.000 0.000 0.218 237 A C 2.226 179.814 177.584 0.006 0.000 1.193 237 A CA 2.145 54.187 52.037 0.008 0.000 0.629 237 A CB -0.654 18.352 19.000 0.009 0.000 0.826 237 A HN 0.813 nan 8.150 nan 0.000 0.447 238 E N -0.413 119.795 120.200 0.012 0.000 2.285 238 E HA -0.014 4.336 4.350 0.000 0.000 0.194 238 E C 1.850 178.454 176.600 0.008 0.000 0.997 238 E CA 0.714 57.119 56.400 0.010 0.000 0.845 238 E CB -0.371 29.337 29.700 0.012 0.000 0.782 238 E HN 0.565 nan 8.360 nan 0.000 0.491 239 L N 0.705 121.934 121.223 0.010 0.000 2.201 239 L HA -0.066 4.274 4.340 0.000 0.000 0.212 239 L C 2.346 179.209 176.870 -0.011 0.000 1.105 239 L CA 0.741 55.582 54.840 0.001 0.000 0.775 239 L CB -0.091 41.965 42.059 -0.006 0.000 0.913 239 L HN 0.235 nan 8.230 nan 0.000 0.440 240 I N -0.716 119.848 120.570 -0.010 0.000 2.277 240 I HA -0.261 3.909 4.170 0.000 0.000 0.243 240 I C 2.587 178.699 176.117 -0.008 0.000 1.094 240 I CA 0.937 62.229 61.300 -0.013 0.000 1.393 240 I CB -0.224 37.769 38.000 -0.012 0.000 1.078 240 I HN 0.200 nan 8.210 nan 0.000 0.417 241 K N 1.073 121.471 120.400 -0.004 0.000 1.985 241 K HA -0.255 4.065 4.320 0.000 0.000 0.210 241 K C 2.170 178.768 176.600 -0.003 0.000 1.047 241 K CA 1.586 57.872 56.287 -0.003 0.000 0.932 241 K CB -0.200 32.300 32.500 -0.000 0.000 0.716 241 K HN 0.051 nan 8.250 nan 0.000 0.439 242 E N 1.242 121.441 120.200 -0.001 0.000 2.233 242 E HA -0.224 4.126 4.350 0.000 0.000 0.199 242 E C 1.835 178.432 176.600 -0.003 0.000 1.004 242 E CA 0.840 57.240 56.400 -0.001 0.000 0.819 242 E CB -0.111 29.590 29.700 0.002 0.000 0.738 242 E HN 0.326 nan 8.360 nan 0.000 0.478 243 L N 1.152 122.371 121.223 -0.006 0.000 2.004 243 L HA -0.099 4.242 4.340 0.000 0.000 0.205 243 L C 2.402 179.268 176.870 -0.007 0.000 1.089 243 L CA 1.929 56.764 54.840 -0.009 0.000 0.756 243 L CB -1.118 40.932 42.059 -0.014 0.000 0.900 243 L HN 0.059 nan 8.230 nan 0.000 0.440 244 K N -0.343 120.053 120.400 -0.007 0.000 2.374 244 K HA -0.269 4.051 4.320 0.000 0.000 0.202 244 K C 1.606 178.204 176.600 -0.004 0.000 1.044 244 K CA 1.742 58.026 56.287 -0.005 0.000 0.933 244 K CB 0.172 32.669 32.500 -0.005 0.000 0.745 244 K HN 0.336 nan 8.250 nan 0.000 0.474 245 E N 0.788 120.986 120.200 -0.003 0.000 2.028 245 E HA -0.066 4.285 4.350 0.000 0.000 0.190 245 E C 1.472 178.071 176.600 -0.002 0.000 0.984 245 E CA 1.245 57.644 56.400 -0.002 0.000 0.800 245 E CB 0.050 29.750 29.700 -0.002 0.000 0.758 245 E HN 0.238 nan 8.360 nan 0.000 0.448 246 K N 0.877 121.276 120.400 -0.002 0.000 2.442 246 K HA -0.163 4.157 4.320 0.000 0.000 0.200 246 K C 1.486 178.085 176.600 -0.002 0.000 1.045 246 K CA 0.875 57.161 56.287 -0.002 0.000 0.937 246 K CB -0.001 32.498 32.500 -0.002 0.000 0.757 246 K HN 0.112 nan 8.250 nan 0.000 0.474 247 E N 0.467 120.666 120.200 -0.002 0.000 2.208 247 E HA -0.106 4.244 4.350 0.000 0.000 0.193 247 E C 1.940 178.540 176.600 -0.001 0.000 0.988 247 E CA 0.762 57.161 56.400 -0.002 0.000 0.828 247 E CB -0.114 29.585 29.700 -0.002 0.000 0.763 247 E HN 0.322 nan 8.360 nan 0.000 0.478 248 A N 2.205 125.024 122.820 -0.001 0.000 1.829 248 A HA -0.133 4.187 4.320 0.000 0.000 0.216 248 A C 2.357 179.940 177.584 -0.001 0.000 1.207 248 A CA 2.317 54.353 52.037 -0.001 0.000 0.622 248 A CB -1.103 17.896 19.000 -0.001 0.000 0.846 248 A HN 0.282 nan 8.150 nan 0.000 0.447 249 A N -0.769 122.051 122.820 -0.001 0.000 1.952 249 A HA 0.071 4.391 4.320 0.000 0.000 0.206 249 A C 1.034 178.617 177.584 -0.001 0.000 1.213 249 A CA 1.703 53.739 52.037 -0.001 0.000 0.690 249 A CB -0.524 18.475 19.000 -0.001 0.000 0.854 249 A HN 0.676 nan 8.150 nan 0.000 0.485 250 E N 0.000 120.199 120.200 -0.001 0.000 2.725 250 E HA 0.000 4.350 4.350 0.000 0.000 0.291 250 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 250 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440