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 2g75_1_C DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEV KKPGSSVKVS cKASGGTFSS YTISWVRQAP GQGLEWMGGI DATA SEQUENCE PILGIANYAQ KFQGRVTITT DESTSTAYME LRSEDTAVYY cARDTVMGMD DATA SEQUENCE VWGQGTTVTV SSASTKGPSV FPLAPSSKST SGGTSALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.074 176.094 -0.033 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 2 V CB 0.000 31.800 31.823 -0.037 0.000 1.184 3 Q N 0.048 119.828 119.800 -0.034 0.000 2.418 3 Q HA 0.778 5.117 4.340 -0.002 0.000 0.282 3 Q C -1.946 174.042 176.000 -0.019 0.000 1.044 3 Q CA -0.651 55.141 55.803 -0.018 0.000 0.813 3 Q CB 3.123 31.856 28.738 -0.007 0.000 1.428 3 Q HN 0.563 nan 8.270 nan 0.000 0.402 4 L N 1.840 123.066 121.223 0.004 0.000 2.313 4 L HA 0.461 4.800 4.340 -0.002 0.000 0.283 4 L C -0.666 176.217 176.870 0.023 0.000 1.013 4 L CA -0.557 54.291 54.840 0.014 0.000 0.816 4 L CB 1.618 43.681 42.059 0.006 0.000 1.236 4 L HN 0.463 nan 8.230 nan 0.000 0.419 5 Q N 3.475 123.284 119.800 0.015 0.000 2.325 5 Q HA 0.382 4.721 4.340 -0.002 0.000 0.262 5 Q C -0.957 175.060 176.000 0.029 0.000 0.968 5 Q CA -0.455 55.359 55.803 0.019 0.000 0.877 5 Q CB 2.247 30.987 28.738 0.004 0.000 1.253 5 Q HN 0.509 nan 8.270 nan 0.000 0.448 6 Q N 0.625 120.452 119.800 0.045 0.000 2.193 6 Q HA 0.438 4.777 4.340 -0.002 0.000 0.246 6 Q C -0.153 175.876 176.000 0.048 0.000 0.959 6 Q CA -0.647 55.195 55.803 0.065 0.000 0.904 6 Q CB 1.586 30.384 28.738 0.099 0.000 1.238 6 Q HN 0.702 nan 8.270 nan 0.000 0.469 7 S N -0.388 115.343 115.700 0.053 0.000 2.624 7 S HA 0.453 4.922 4.470 -0.002 0.000 0.263 7 S C 0.474 175.088 174.600 0.024 0.000 1.287 7 S CA -0.586 57.631 58.200 0.028 0.000 0.990 7 S CB 0.641 63.852 63.200 0.018 0.000 0.950 7 S HN 0.704 nan 8.310 nan 0.000 0.561 8 G N -0.369 108.438 108.800 0.012 0.000 2.616 8 G HA2 0.514 4.473 3.960 -0.002 0.000 0.268 8 G HA3 0.514 4.473 3.960 -0.002 0.000 0.268 8 G C 0.191 175.090 174.900 -0.001 0.000 1.213 8 G CA -0.560 44.542 45.100 0.004 0.000 0.926 8 G HN 1.204 nan 8.290 nan 0.000 0.523 9 A N -0.049 122.767 122.820 -0.006 0.000 2.531 9 A HA 0.428 4.747 4.320 -0.002 0.000 0.236 9 A C 0.301 177.878 177.584 -0.011 0.000 1.062 9 A CA 0.341 52.373 52.037 -0.009 0.000 0.760 9 A CB 0.156 19.146 19.000 -0.017 0.000 0.995 9 A HN 0.528 nan 8.150 nan 0.000 0.501 10 E N 0.754 120.947 120.200 -0.010 0.000 2.222 10 E HA 0.441 4.790 4.350 -0.002 0.000 0.267 10 E C -1.399 175.209 176.600 0.012 0.000 0.884 10 E CA -0.641 55.752 56.400 -0.011 0.000 0.764 10 E CB 2.040 31.716 29.700 -0.041 0.000 1.169 10 E HN 0.423 nan 8.360 nan 0.000 0.413 11 V N 3.581 123.514 119.914 0.031 0.000 2.378 11 V HA 0.438 4.557 4.120 -0.002 0.000 0.288 11 V C -1.181 174.972 176.094 0.098 0.000 1.016 11 V CA -0.412 61.938 62.300 0.083 0.000 0.840 11 V CB 0.939 32.817 31.823 0.093 0.000 0.994 11 V HN 0.413 nan 8.190 nan 0.000 0.431 12 K N 5.205 125.669 120.400 0.106 0.000 2.426 12 K HA 0.593 4.912 4.320 -0.002 0.000 0.251 12 K C -0.920 175.729 176.600 0.081 0.000 0.941 12 K CA -0.867 55.465 56.287 0.074 0.000 0.808 12 K CB 2.281 34.797 32.500 0.028 0.000 1.265 12 K HN 0.539 nan 8.250 nan 0.000 0.432 13 K N 1.823 122.252 120.400 0.049 0.000 2.185 13 K HA 0.353 4.672 4.320 -0.002 0.000 0.271 13 K C -2.367 174.244 176.600 0.018 0.000 1.013 13 K CA -1.978 54.325 56.287 0.027 0.000 0.943 13 K CB 0.364 32.870 32.500 0.009 0.000 0.998 13 K HN 0.251 nan 8.250 nan 0.000 0.468 14 P HA -0.030 nan 4.420 nan 0.000 0.267 14 P C 0.745 178.046 177.300 0.002 0.000 1.200 14 P CA 0.828 63.934 63.100 0.009 0.000 0.772 14 P CB 0.473 32.175 31.700 0.003 0.000 0.855 15 G N 1.034 109.835 108.800 0.002 0.000 2.299 15 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.237 15 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.237 15 G C 0.683 175.578 174.900 -0.007 0.000 1.027 15 G CA 0.429 45.526 45.100 -0.004 0.000 0.619 15 G HN 0.785 nan 8.290 nan 0.000 0.513 16 S N 0.155 115.851 115.700 -0.006 0.000 2.549 16 S HA 0.773 5.242 4.470 -0.002 0.000 0.260 16 S C 0.468 175.056 174.600 -0.021 0.000 1.217 16 S CA 0.895 59.087 58.200 -0.012 0.000 1.001 16 S CB 1.400 64.595 63.200 -0.008 0.000 1.059 16 S HN 2.084 nan 8.310 nan 0.000 0.537 17 S N -1.528 114.154 115.700 -0.032 0.000 2.627 17 S HA 0.776 5.244 4.470 -0.002 0.000 0.283 17 S C -1.008 173.552 174.600 -0.068 0.000 1.127 17 S CA -0.693 57.477 58.200 -0.051 0.000 0.863 17 S CB 1.263 64.430 63.200 -0.054 0.000 1.121 17 S HN 1.305 nan 8.310 nan 0.000 0.479 18 V N 0.382 120.231 119.914 -0.108 0.000 2.962 18 V HA 0.817 4.935 4.120 -0.002 0.000 0.313 18 V C -1.546 174.448 176.094 -0.166 0.000 1.099 18 V CA -0.753 61.467 62.300 -0.133 0.000 0.971 18 V CB 2.091 33.806 31.823 -0.180 0.000 1.028 18 V HN 1.106 nan 8.190 nan 0.000 0.430 19 K N 4.146 124.466 120.400 -0.134 0.000 2.578 19 K HA 0.696 5.015 4.320 -0.002 0.000 0.250 19 K C -1.826 174.713 176.600 -0.102 0.000 0.955 19 K CA -0.463 55.752 56.287 -0.121 0.000 0.825 19 K CB 1.987 34.470 32.500 -0.029 0.000 1.151 19 K HN 0.559 nan 8.250 nan 0.000 0.432 20 V N 2.493 122.280 119.914 -0.212 0.000 2.713 20 V HA 0.448 4.567 4.120 -0.002 0.000 0.307 20 V C -0.116 175.931 176.094 -0.079 0.000 1.052 20 V CA -0.616 61.591 62.300 -0.154 0.000 0.967 20 V CB 1.717 33.409 31.823 -0.218 0.000 1.019 20 V HN 0.921 nan 8.190 nan 0.000 0.459 21 S N 2.014 117.717 115.700 0.004 0.000 2.532 21 S HA 0.588 5.057 4.470 -0.002 0.000 0.301 21 S C -0.805 173.863 174.600 0.114 0.000 1.083 21 S CA -0.691 57.436 58.200 -0.121 0.000 1.025 21 S CB 1.573 64.571 63.200 -0.337 0.000 1.056 21 S HN 0.877 nan 8.310 nan 0.000 0.494 22 c N 3.809 122.463 118.600 0.090 0.000 2.407 22 c HA 0.577 5.146 4.570 -0.002 0.000 0.328 22 c C -0.590 173.607 174.090 0.178 0.000 1.137 22 c CA -0.548 55.828 56.329 0.078 0.000 1.390 22 c CB -0.509 41.916 42.510 -0.140 0.000 1.989 22 c HN 0.996 nan 8.230 nan 0.000 0.432 23 K N 4.253 124.702 120.400 0.082 0.000 2.183 23 K HA 0.625 4.944 4.320 -0.002 0.000 0.274 23 K C 0.134 176.680 176.600 -0.090 0.000 1.009 23 K CA -0.079 56.213 56.287 0.008 0.000 0.888 23 K CB 1.681 34.160 32.500 -0.036 0.000 1.078 23 K HN 0.781 nan 8.250 nan 0.000 0.459 24 A N 1.727 124.282 122.820 -0.441 0.000 2.440 24 A HA 0.050 4.369 4.320 -0.002 0.000 0.251 24 A C 1.330 178.758 177.584 -0.260 0.000 1.089 24 A CA -0.134 51.594 52.037 -0.516 0.000 0.779 24 A CB 0.899 19.236 19.000 -1.104 0.000 1.022 24 A HN 0.823 nan 8.150 nan 0.000 0.492 25 S N 2.357 117.967 115.700 -0.149 0.000 2.368 25 S HA -0.068 4.401 4.470 -0.002 0.000 0.224 25 S C 1.852 176.397 174.600 -0.092 0.000 1.029 25 S CA 1.891 60.035 58.200 -0.093 0.000 0.988 25 S CB -0.507 62.660 63.200 -0.055 0.000 0.838 25 S HN 1.113 nan 8.310 nan 0.000 0.462 26 G N -0.769 107.972 108.800 -0.098 0.000 2.559 26 G HA2 0.323 4.282 3.960 -0.002 0.000 0.216 26 G HA3 0.323 4.282 3.960 -0.002 0.000 0.216 26 G C 1.087 175.934 174.900 -0.088 0.000 1.126 26 G CA 0.555 45.612 45.100 -0.071 0.000 0.778 26 G HN 1.239 nan 8.290 nan 0.000 0.543 27 G N -1.457 107.257 108.800 -0.144 0.000 2.253 27 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.209 27 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.209 27 G C 0.362 175.157 174.900 -0.176 0.000 0.997 27 G CA 0.653 45.673 45.100 -0.133 0.000 0.640 27 G HN 1.600 nan 8.290 nan 0.000 0.496 28 T N -2.816 111.600 114.554 -0.230 0.000 2.769 28 T HA 0.642 4.991 4.350 -0.002 0.000 0.306 28 T C -0.036 174.494 174.700 -0.283 0.000 1.400 28 T CA -0.395 61.571 62.100 -0.224 0.000 1.007 28 T CB 1.265 70.103 68.868 -0.050 0.000 1.392 28 T HN 0.303 nan 8.240 nan 0.000 0.500 29 F N 1.166 121.167 119.950 0.086 0.000 2.695 29 F HA 0.441 4.967 4.527 -0.002 0.000 0.303 29 F C 1.817 177.728 175.800 0.185 0.000 1.091 29 F CA 0.026 58.116 58.000 0.151 0.000 1.300 29 F CB -0.672 38.392 39.000 0.106 0.000 1.071 29 F HN 0.841 nan 8.300 nan 0.000 0.578 30 S N -0.037 115.774 115.700 0.185 0.000 3.927 30 S HA -0.300 4.169 4.470 -0.002 0.000 0.618 30 S C 1.350 175.936 174.600 -0.024 0.000 2.201 30 S CA 1.336 59.548 58.200 0.020 0.000 4.160 30 S CB -1.324 61.806 63.200 -0.117 0.000 0.266 30 S HN 0.289 nan 8.310 nan 0.000 0.760 31 S N 0.950 116.520 115.700 -0.217 0.000 2.660 31 S HA 0.312 4.781 4.470 -0.002 0.000 0.227 31 S C -0.103 174.407 174.600 -0.150 0.000 0.948 31 S CA -0.038 58.061 58.200 -0.169 0.000 0.948 31 S CB -0.193 62.892 63.200 -0.191 0.000 0.779 31 S HN 0.413 nan 8.310 nan 0.000 0.487 32 Y N 1.872 122.202 120.300 0.049 0.000 2.299 32 Y HA 0.349 4.897 4.550 -0.002 0.000 0.335 32 Y C 1.142 177.029 175.900 -0.021 0.000 1.287 32 Y CA -0.518 57.593 58.100 0.020 0.000 1.424 32 Y CB 0.273 38.758 38.460 0.042 0.000 1.326 32 Y HN -0.146 nan 8.280 nan 0.000 0.567 33 T N 3.853 118.490 114.554 0.139 0.000 2.779 33 T HA 0.466 4.815 4.350 -0.002 0.000 0.280 33 T C -0.617 174.036 174.700 -0.079 0.000 0.987 33 T CA -0.535 61.570 62.100 0.009 0.000 0.966 33 T CB 0.420 69.295 68.868 0.012 0.000 0.933 33 T HN 0.195 nan 8.240 nan 0.000 0.442 34 I N 3.004 123.454 120.570 -0.200 0.000 2.359 34 I HA 0.412 4.581 4.170 -0.002 0.000 0.294 34 I C 0.560 176.493 176.117 -0.306 0.000 0.987 34 I CA -0.496 60.595 61.300 -0.349 0.000 1.225 34 I CB 1.411 39.038 38.000 -0.621 0.000 1.366 34 I HN 0.548 nan 8.210 nan 0.000 0.466 35 S N 5.062 120.560 115.700 -0.336 0.000 2.638 35 S HA 0.557 5.026 4.470 -0.002 0.000 0.298 35 S C -1.232 173.097 174.600 -0.451 0.000 1.111 35 S CA -0.532 57.533 58.200 -0.225 0.000 1.027 35 S CB 1.386 64.599 63.200 0.021 0.000 1.064 35 S HN 0.446 nan 8.310 nan 0.000 0.525 36 W N 1.502 122.632 121.300 -0.284 0.000 2.362 36 W HA 0.600 5.259 4.660 -0.001 0.000 0.316 36 W C -0.969 175.403 176.519 -0.245 0.000 1.024 36 W CA -0.507 56.707 57.345 -0.218 0.000 1.270 36 W CB 1.074 30.409 29.460 -0.209 0.000 1.273 36 W HN 0.283 nan 8.180 nan 0.000 0.424 37 V N 4.493 124.485 119.914 0.129 0.000 2.715 37 V HA 0.663 4.782 4.120 -0.002 0.000 0.310 37 V C -0.014 176.234 176.094 0.256 0.000 1.054 37 V CA -1.242 61.165 62.300 0.179 0.000 0.928 37 V CB 1.812 33.813 31.823 0.295 0.000 1.007 37 V HN 0.565 nan 8.190 nan 0.000 0.437 38 R N 2.574 123.139 120.500 0.108 0.000 2.888 38 R HA 0.832 5.171 4.340 -0.002 0.000 0.266 38 R C -1.135 175.181 176.300 0.027 0.000 1.020 38 R CA -0.921 55.125 56.100 -0.090 0.000 0.963 38 R CB 2.159 32.117 30.300 -0.570 0.000 1.197 38 R HN 0.647 nan 8.270 nan 0.000 0.481 39 Q N 1.564 121.341 119.800 -0.038 0.000 2.275 39 Q HA 0.504 4.843 4.340 -0.002 0.000 0.258 39 Q C -1.607 174.388 176.000 -0.009 0.000 0.960 39 Q CA -0.606 55.227 55.803 0.051 0.000 0.801 39 Q CB 2.284 31.135 28.738 0.189 0.000 1.302 39 Q HN 0.868 nan 8.270 nan 0.000 0.433 40 A N 4.479 127.308 122.820 0.016 0.000 2.287 40 A HA 0.640 4.959 4.320 -0.002 0.000 0.273 40 A C -2.373 175.240 177.584 0.048 0.000 1.091 40 A CA -1.413 50.642 52.037 0.030 0.000 0.817 40 A CB -0.024 19.006 19.000 0.050 0.000 1.069 40 A HN 0.608 nan 8.150 nan 0.000 0.492 41 P HA 0.168 nan 4.420 nan 0.000 0.258 41 P C 0.907 178.241 177.300 0.056 0.000 1.187 41 P CA 2.165 65.302 63.100 0.061 0.000 0.767 41 P CB 0.217 31.962 31.700 0.075 0.000 0.770 42 G N 1.741 110.572 108.800 0.052 0.000 2.166 42 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.260 42 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.260 42 G C 0.227 175.154 174.900 0.044 0.000 0.986 42 G CA -0.132 44.996 45.100 0.046 0.000 0.683 42 G HN 0.501 nan 8.290 nan 0.000 0.527 43 Q N -0.145 119.684 119.800 0.049 0.000 2.194 43 Q HA 0.642 4.981 4.340 -0.002 0.000 0.245 43 Q C 1.059 177.090 176.000 0.052 0.000 0.993 43 Q CA -0.009 55.824 55.803 0.051 0.000 0.930 43 Q CB 0.829 29.601 28.738 0.057 0.000 1.238 43 Q HN 0.396 nan 8.270 nan 0.000 0.486 44 G N -0.194 108.640 108.800 0.057 0.000 2.508 44 G HA2 0.486 4.445 3.960 -0.002 0.000 0.278 44 G HA3 0.486 4.445 3.960 -0.002 0.000 0.278 44 G C -0.618 174.331 174.900 0.082 0.000 1.389 44 G CA -0.631 44.504 45.100 0.058 0.000 1.050 44 G HN 0.343 nan 8.290 nan 0.000 0.522 45 L N 0.013 121.292 121.223 0.094 0.000 2.289 45 L HA 0.427 4.766 4.340 -0.002 0.000 0.285 45 L C 0.095 177.074 176.870 0.182 0.000 1.049 45 L CA -0.293 54.633 54.840 0.144 0.000 0.804 45 L CB 1.634 43.780 42.059 0.146 0.000 1.195 45 L HN 0.586 nan 8.230 nan 0.000 0.428 46 E N 3.092 123.414 120.200 0.204 0.000 2.185 46 E HA 0.129 4.478 4.350 -0.002 0.000 0.261 46 E C -1.439 175.330 176.600 0.281 0.000 0.879 46 E CA -0.815 55.733 56.400 0.247 0.000 0.756 46 E CB 1.164 31.008 29.700 0.241 0.000 1.152 46 E HN 0.488 nan 8.360 nan 0.000 0.416 47 W N 6.561 127.950 121.300 0.147 0.000 2.251 47 W HA 0.109 4.768 4.660 -0.002 0.000 0.327 47 W C 0.192 176.792 176.519 0.135 0.000 1.361 47 W CA 0.173 57.588 57.345 0.117 0.000 1.234 47 W CB 0.667 30.182 29.460 0.093 0.000 1.212 47 W HN 0.716 nan 8.180 nan 0.000 0.557 48 M N 4.650 123.854 119.600 -0.659 0.000 2.615 48 M HA 0.348 4.827 4.480 -0.002 0.000 0.262 48 M C 1.043 176.686 176.300 -1.095 0.000 1.198 48 M CA 1.007 55.851 55.300 -0.760 0.000 1.165 48 M CB 0.334 32.493 32.600 -0.736 0.000 1.310 48 M HN 0.606 nan 8.290 nan 0.000 0.494 49 G N -0.682 107.046 108.800 -1.787 0.000 2.336 49 G HA2 0.488 4.447 3.960 -0.002 0.000 0.286 49 G HA3 0.488 4.447 3.960 -0.002 0.000 0.286 49 G C -1.556 172.966 174.900 -0.630 0.000 1.269 49 G CA -0.262 44.014 45.100 -1.372 0.000 0.873 49 G HN 0.408 nan 8.290 nan 0.000 0.494 50 G N -1.347 107.327 108.800 -0.210 0.000 2.466 50 G HA2 0.703 4.662 3.960 -0.002 0.000 0.291 50 G HA3 0.703 4.662 3.960 -0.002 0.000 0.291 50 G C -1.115 173.738 174.900 -0.079 0.000 1.460 50 G CA 0.358 45.447 45.100 -0.019 0.000 0.791 50 G HN 1.509 nan 8.290 nan 0.000 0.505 51 I N -0.631 119.903 120.570 -0.059 0.000 3.710 51 I HA 0.737 4.906 4.170 -0.002 0.000 0.293 51 I C -2.433 173.641 176.117 -0.072 0.000 1.170 51 I CA -2.073 59.187 61.300 -0.066 0.000 1.186 51 I CB 2.481 40.458 38.000 -0.039 0.000 1.308 51 I HN 0.405 nan 8.210 nan 0.000 0.437 52 P HA 0.357 nan 4.420 nan 0.000 0.524 52 P C 0.745 178.094 177.300 0.080 0.000 1.093 52 P CA 0.026 63.168 63.100 0.070 0.000 2.373 52 P CB 1.302 33.093 31.700 0.151 0.000 1.201 53 I N -0.208 120.402 120.570 0.067 0.000 3.564 53 I HA 0.095 4.264 4.170 -0.002 0.000 0.294 53 I C 0.630 176.765 176.117 0.030 0.000 1.289 53 I CA 0.873 62.202 61.300 0.048 0.000 1.325 53 I CB 0.173 38.191 38.000 0.031 0.000 1.039 53 I HN -0.142 nan 8.210 nan 0.000 0.474 54 L N -0.585 120.654 121.223 0.027 0.000 3.039 54 L HA 0.379 4.718 4.340 -0.002 0.000 0.269 54 L C 1.403 178.287 176.870 0.023 0.000 1.169 54 L CA 0.447 55.299 54.840 0.020 0.000 0.986 54 L CB 0.335 42.401 42.059 0.013 0.000 1.377 54 L HN 0.243 nan 8.230 nan 0.000 0.575 55 G N 2.238 111.056 108.800 0.029 0.000 2.258 55 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.274 55 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.274 55 G C 0.078 174.993 174.900 0.024 0.000 1.021 55 G CA 0.855 45.973 45.100 0.031 0.000 0.798 55 G HN 0.416 nan 8.290 nan 0.000 0.507 56 I N -0.201 120.378 120.570 0.014 0.000 2.441 56 I HA 0.763 4.932 4.170 -0.002 0.000 0.295 56 I C 0.038 176.143 176.117 -0.021 0.000 0.994 56 I CA -0.652 60.653 61.300 0.007 0.000 1.144 56 I CB 1.713 39.719 38.000 0.010 0.000 1.314 56 I HN 0.386 nan 8.210 nan 0.000 0.445 57 A N 6.640 129.431 122.820 -0.048 0.000 2.449 57 A HA 0.652 4.971 4.320 -0.002 0.000 0.302 57 A C -1.412 176.023 177.584 -0.249 0.000 1.048 57 A CA -0.867 51.067 52.037 -0.172 0.000 0.708 57 A CB 1.430 20.283 19.000 -0.245 0.000 1.274 57 A HN 0.778 nan 8.150 nan 0.000 0.410 58 N N -0.172 118.352 118.700 -0.293 0.000 2.483 58 N HA 0.750 5.489 4.740 -0.002 0.000 0.285 58 N C -1.617 173.630 175.510 -0.438 0.000 1.210 58 N CA -0.022 52.947 53.050 -0.134 0.000 0.931 58 N CB 1.157 39.749 38.487 0.174 0.000 1.220 58 N HN 0.580 nan 8.380 nan 0.000 0.542 59 Y N -0.835 119.594 120.300 0.216 0.000 2.581 59 Y HA 0.493 5.042 4.550 -0.001 0.000 0.337 59 Y C -0.394 175.674 175.900 0.280 0.000 1.108 59 Y CA -1.136 57.026 58.100 0.103 0.000 1.033 59 Y CB 1.401 39.908 38.460 0.079 0.000 1.318 59 Y HN 0.597 nan 8.280 nan 0.000 0.459 60 A N 1.396 124.469 122.820 0.422 0.000 2.327 60 A HA 0.355 4.673 4.320 -0.002 0.000 0.283 60 A C 1.236 179.049 177.584 0.382 0.000 1.127 60 A CA -0.262 52.118 52.037 0.572 0.000 0.810 60 A CB 0.968 20.348 19.000 0.633 0.000 1.066 60 A HN 0.966 nan 8.150 nan 0.000 0.492 61 Q N 2.142 122.109 119.800 0.278 0.000 2.082 61 Q HA -0.287 4.052 4.340 -0.002 0.000 0.211 61 Q C 1.795 177.837 176.000 0.070 0.000 1.002 61 Q CA 2.879 58.773 55.803 0.152 0.000 0.868 61 Q CB -0.270 28.532 28.738 0.108 0.000 0.931 61 Q HN 0.818 nan 8.270 nan 0.000 0.414 62 K N -1.420 118.983 120.400 0.006 0.000 2.286 62 K HA -0.179 4.140 4.320 -0.002 0.000 0.203 62 K C 0.771 177.076 176.600 -0.492 0.000 1.045 62 K CA 1.559 57.683 56.287 -0.272 0.000 0.935 62 K CB -0.063 32.181 32.500 -0.426 0.000 0.737 62 K HN 0.363 nan 8.250 nan 0.000 0.460 63 F N -0.249 119.728 119.950 0.045 0.000 2.746 63 F HA 0.184 4.710 4.527 -0.002 0.000 0.313 63 F C 0.266 176.030 175.800 -0.060 0.000 1.095 63 F CA -0.770 57.230 58.000 -0.000 0.000 1.224 63 F CB 0.054 39.057 39.000 0.005 0.000 1.060 63 F HN -0.099 nan 8.300 nan 0.000 0.584 64 Q N 1.276 121.143 119.800 0.113 0.000 2.478 64 Q HA 0.296 4.634 4.340 -0.002 0.000 0.323 64 Q C 1.128 177.091 176.000 -0.060 0.000 1.087 64 Q CA 1.551 57.350 55.803 -0.007 0.000 1.056 64 Q CB 0.014 28.785 28.738 0.055 0.000 1.018 64 Q HN 0.601 nan 8.270 nan 0.000 0.387 65 G N 4.009 112.721 108.800 -0.146 0.000 2.339 65 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.209 65 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.209 65 G C 0.884 175.726 174.900 -0.096 0.000 1.015 65 G CA 0.209 45.247 45.100 -0.105 0.000 0.635 65 G HN 0.584 nan 8.290 nan 0.000 0.499 66 R N -0.237 120.223 120.500 -0.067 0.000 2.373 66 R HA 0.442 4.780 4.340 -0.002 0.000 0.221 66 R C 0.410 176.670 176.300 -0.066 0.000 0.893 66 R CA 0.518 56.598 56.100 -0.034 0.000 1.049 66 R CB 1.173 31.499 30.300 0.043 0.000 1.119 66 R HN 0.313 nan 8.270 nan 0.000 0.535 67 V N 0.758 120.590 119.914 -0.136 0.000 2.850 67 V HA 0.416 4.535 4.120 -0.002 0.000 0.315 67 V C -0.102 175.816 176.094 -0.292 0.000 1.064 67 V CA -0.426 61.769 62.300 -0.175 0.000 0.979 67 V CB 2.102 33.868 31.823 -0.096 0.000 1.039 67 V HN 0.021 nan 8.190 nan 0.000 0.452 68 T N 3.904 118.399 114.554 -0.098 0.000 3.355 68 T HA 0.495 4.844 4.350 -0.002 0.000 0.324 68 T C -0.697 174.063 174.700 0.100 0.000 0.932 68 T CA -0.119 62.000 62.100 0.032 0.000 1.032 68 T CB 0.613 69.457 68.868 -0.040 0.000 1.027 68 T HN 0.392 nan 8.240 nan 0.000 0.456 69 I N 4.270 124.998 120.570 0.264 0.000 2.306 69 I HA 0.398 4.567 4.170 -0.002 0.000 0.288 69 I C 1.027 177.212 176.117 0.113 0.000 1.036 69 I CA -0.397 60.958 61.300 0.091 0.000 1.221 69 I CB 1.038 39.060 38.000 0.036 0.000 1.385 69 I HN 0.662 nan 8.210 nan 0.000 0.472 70 T N 1.275 115.903 114.554 0.124 0.000 2.841 70 T HA 0.727 5.075 4.350 -0.002 0.000 0.276 70 T C -0.092 174.734 174.700 0.209 0.000 1.003 70 T CA -0.608 61.559 62.100 0.113 0.000 0.995 70 T CB 2.252 71.135 68.868 0.026 0.000 1.260 70 T HN 0.384 nan 8.240 nan 0.000 0.581 71 T N 1.259 115.913 114.554 0.167 0.000 2.868 71 T HA 0.482 4.831 4.350 -0.002 0.000 0.306 71 T C -1.340 173.459 174.700 0.166 0.000 1.224 71 T CA -0.865 61.392 62.100 0.263 0.000 1.012 71 T CB 1.711 70.703 68.868 0.206 0.000 1.221 71 T HN 0.932 nan 8.240 nan 0.000 0.499 72 D N 0.841 121.388 120.400 0.245 0.000 2.423 72 D HA 0.222 4.861 4.640 -0.002 0.000 0.255 72 D C 0.896 177.263 176.300 0.112 0.000 1.174 72 D CA -0.464 53.617 54.000 0.135 0.000 1.008 72 D CB 0.864 41.785 40.800 0.203 0.000 1.101 72 D HN 0.364 nan 8.370 nan 0.000 0.516 73 E N 0.301 120.543 120.200 0.070 0.000 2.068 73 E HA -0.227 4.122 4.350 -0.002 0.000 0.207 73 E C 1.968 178.611 176.600 0.071 0.000 1.032 73 E CA 2.201 58.636 56.400 0.058 0.000 0.839 73 E CB -0.662 29.062 29.700 0.039 0.000 0.758 73 E HN 0.683 nan 8.360 nan 0.000 0.457 74 S N -0.153 115.592 115.700 0.075 0.000 2.537 74 S HA -0.099 4.370 4.470 -0.002 0.000 0.240 74 S C 0.965 175.620 174.600 0.092 0.000 0.981 74 S CA 1.152 59.393 58.200 0.067 0.000 0.948 74 S CB -0.387 62.843 63.200 0.051 0.000 0.759 74 S HN 0.186 nan 8.310 nan 0.000 0.531 75 T N 1.176 115.816 114.554 0.143 0.000 4.210 75 T HA -0.191 4.158 4.350 -0.002 0.000 0.329 75 T C 0.832 175.684 174.700 0.252 0.000 0.793 75 T CA 1.215 63.448 62.100 0.221 0.000 1.935 75 T CB -2.403 66.572 68.868 0.178 0.000 1.918 75 T HN 0.996 nan 8.240 nan 0.000 0.875 76 S N -1.280 114.504 115.700 0.140 0.000 2.556 76 S HA 0.379 4.848 4.470 -0.002 0.000 0.216 76 S C 0.504 175.102 174.600 -0.005 0.000 0.970 76 S CA 0.101 58.264 58.200 -0.060 0.000 0.912 76 S CB 0.605 63.775 63.200 -0.051 0.000 0.790 76 S HN 0.493 nan 8.310 nan 0.000 0.504 77 T N 1.565 116.349 114.554 0.385 0.000 3.105 77 T HA 0.679 5.028 4.350 -0.002 0.000 0.321 77 T C -0.975 174.028 174.700 0.506 0.000 1.135 77 T CA -0.504 61.856 62.100 0.435 0.000 1.053 77 T CB 1.639 70.611 68.868 0.174 0.000 1.133 77 T HN 0.380 nan 8.240 nan 0.000 0.463 78 A N 2.574 125.601 122.820 0.344 0.000 2.317 78 A HA 0.847 5.166 4.320 -0.002 0.000 0.327 78 A C -1.510 176.270 177.584 0.326 0.000 1.178 78 A CA -0.576 51.614 52.037 0.255 0.000 0.817 78 A CB 0.517 19.472 19.000 -0.075 0.000 1.189 78 A HN 0.740 nan 8.150 nan 0.000 0.489 79 Y N 1.204 121.665 120.300 0.268 0.000 2.429 79 Y HA 0.637 5.186 4.550 -0.002 0.000 0.342 79 Y C 0.158 175.922 175.900 -0.227 0.000 1.004 79 Y CA -1.089 57.066 58.100 0.092 0.000 1.075 79 Y CB 2.092 40.562 38.460 0.016 0.000 1.214 79 Y HN 0.560 nan 8.280 nan 0.000 0.455 80 M N 3.495 122.753 119.600 -0.571 0.000 2.142 80 M HA 0.342 4.821 4.480 -0.002 0.000 0.299 80 M C -1.403 174.577 176.300 -0.535 0.000 0.960 80 M CA -0.384 54.332 55.300 -0.973 0.000 0.920 80 M CB 1.401 32.636 32.600 -2.275 0.000 1.541 80 M HN 0.950 nan 8.290 nan 0.000 0.429 81 E N 4.820 124.823 120.200 -0.327 0.000 2.277 81 E HA 0.844 5.193 4.350 -0.002 0.000 0.266 81 E C -1.871 174.607 176.600 -0.204 0.000 0.901 81 E CA -0.628 55.636 56.400 -0.228 0.000 0.782 81 E CB 2.085 31.705 29.700 -0.134 0.000 1.228 81 E HN 0.786 nan 8.360 nan 0.000 0.424 82 L N 2.597 123.826 121.223 0.010 0.000 2.592 82 L HA 0.516 4.854 4.340 -0.002 0.000 0.258 82 L C -0.702 176.189 176.870 0.036 0.000 0.926 82 L CA -0.691 54.166 54.840 0.028 0.000 0.885 82 L CB 2.312 44.380 42.059 0.016 0.000 1.380 82 L HN 0.538 nan 8.230 nan 0.000 0.415 83 R N -0.028 120.506 120.500 0.057 0.000 2.854 83 R HA 0.489 4.828 4.340 -0.002 0.000 0.271 83 R C 0.707 177.047 176.300 0.067 0.000 0.996 83 R CA -0.600 55.530 56.100 0.051 0.000 0.961 83 R CB 2.173 32.502 30.300 0.048 0.000 1.182 83 R HN 0.651 nan 8.270 nan 0.000 0.479 84 S N 1.012 116.744 115.700 0.053 0.000 2.387 84 S HA -0.188 4.281 4.470 -0.002 0.000 0.230 84 S C 1.048 175.697 174.600 0.080 0.000 1.035 84 S CA 1.645 59.882 58.200 0.062 0.000 1.014 84 S CB -0.146 63.078 63.200 0.039 0.000 0.836 84 S HN 0.550 nan 8.310 nan 0.000 0.466 85 E N 1.237 121.482 120.200 0.075 0.000 2.409 85 E HA -0.056 4.293 4.350 -0.002 0.000 0.198 85 E C 0.938 177.615 176.600 0.129 0.000 1.024 85 E CA 0.665 57.118 56.400 0.087 0.000 0.861 85 E CB -0.159 29.581 29.700 0.068 0.000 0.788 85 E HN 0.427 nan 8.360 nan 0.000 0.521 86 D N 0.050 120.542 120.400 0.154 0.000 2.340 86 D HA -0.011 4.628 4.640 -0.002 0.000 0.220 86 D C -0.111 176.352 176.300 0.272 0.000 1.039 86 D CA 0.357 54.499 54.000 0.237 0.000 0.866 86 D CB 0.052 40.986 40.800 0.223 0.000 0.913 86 D HN 0.012 nan 8.370 nan 0.000 0.523 87 T N 1.650 116.318 114.554 0.190 0.000 2.765 87 T HA 0.427 4.776 4.350 -0.002 0.000 0.284 87 T C 0.273 175.071 174.700 0.164 0.000 0.946 87 T CA 0.062 62.275 62.100 0.188 0.000 1.185 87 T CB 0.619 69.578 68.868 0.151 0.000 0.887 87 T HN 0.159 nan 8.240 nan 0.000 0.532 88 A N 3.344 126.282 122.820 0.198 0.000 2.438 88 A HA 0.634 4.953 4.320 -0.002 0.000 0.301 88 A C -1.262 176.350 177.584 0.046 0.000 1.101 88 A CA -0.765 51.295 52.037 0.039 0.000 0.621 88 A CB 0.760 19.667 19.000 -0.156 0.000 1.350 88 A HN 0.516 nan 8.150 nan 0.000 0.496 89 V N 0.983 120.834 119.914 -0.105 0.000 2.407 89 V HA 0.477 4.596 4.120 -0.002 0.000 0.278 89 V C -1.322 174.594 176.094 -0.296 0.000 1.037 89 V CA -0.086 62.130 62.300 -0.140 0.000 0.900 89 V CB 0.748 32.418 31.823 -0.255 0.000 0.983 89 V HN 0.621 nan 8.190 nan 0.000 0.459 90 Y N 4.836 125.043 120.300 -0.154 0.000 2.331 90 Y HA 0.601 5.150 4.550 -0.002 0.000 0.338 90 Y C -0.166 175.746 175.900 0.020 0.000 0.976 90 Y CA -0.759 57.342 58.100 0.002 0.000 1.137 90 Y CB 0.826 39.328 38.460 0.070 0.000 1.172 90 Y HN 0.525 nan 8.280 nan 0.000 0.478 91 Y N 1.511 122.014 120.300 0.338 0.000 2.568 91 Y HA 0.664 5.213 4.550 -0.002 0.000 0.327 91 Y C 0.304 176.213 175.900 0.014 0.000 1.163 91 Y CA -1.217 57.036 58.100 0.255 0.000 1.219 91 Y CB 1.367 40.080 38.460 0.420 0.000 1.308 91 Y HN 0.667 nan 8.280 nan 0.000 0.503 92 c N 0.067 118.609 118.600 -0.098 0.000 2.802 92 c HA 1.035 5.604 4.570 -0.002 0.000 0.307 92 c C -0.550 173.237 174.090 -0.505 0.000 1.222 92 c CA -0.970 54.940 56.329 -0.699 0.000 1.580 92 c CB 0.740 42.507 42.510 -1.239 0.000 2.119 92 c HN 1.087 nan 8.230 nan 0.000 0.479 93 A N 1.868 124.292 122.820 -0.661 0.000 2.604 93 A HA 0.839 5.158 4.320 -0.002 0.000 0.295 93 A C -1.008 176.260 177.584 -0.527 0.000 1.067 93 A CA -0.627 50.984 52.037 -0.709 0.000 0.683 93 A CB 1.199 19.347 19.000 -1.420 0.000 1.281 93 A HN 1.111 nan 8.150 nan 0.000 0.407 94 R N 1.305 121.550 120.500 -0.424 0.000 2.265 94 R HA 0.360 4.699 4.340 -0.002 0.000 0.314 94 R C -1.096 175.046 176.300 -0.263 0.000 1.053 94 R CA -0.453 55.453 56.100 -0.323 0.000 0.931 94 R CB 0.391 30.469 30.300 -0.369 0.000 1.024 94 R HN 0.746 nan 8.270 nan 0.000 0.457 95 D N 2.095 122.395 120.400 -0.167 0.000 2.344 95 D HA 0.107 4.746 4.640 -0.002 0.000 0.244 95 D C -0.109 176.164 176.300 -0.045 0.000 1.134 95 D CA 0.331 54.270 54.000 -0.101 0.000 0.930 95 D CB 1.452 42.222 40.800 -0.051 0.000 1.175 95 D HN 0.437 nan 8.370 nan 0.000 0.437 96 T N 0.157 114.691 114.554 -0.033 0.000 2.927 96 T HA 0.230 4.579 4.350 -0.002 0.000 0.281 96 T C 1.731 176.438 174.700 0.012 0.000 0.998 96 T CA -0.791 61.309 62.100 -0.000 0.000 1.019 96 T CB 1.521 70.385 68.868 -0.007 0.000 1.061 96 T HN 0.030 nan 8.240 nan 0.000 0.518 97 V N 1.524 121.453 119.914 0.024 0.000 2.427 97 V HA -0.101 4.018 4.120 -0.002 0.000 0.248 97 V C 2.314 178.407 176.094 -0.001 0.000 1.051 97 V CA 1.296 63.606 62.300 0.016 0.000 1.048 97 V CB -0.471 31.363 31.823 0.020 0.000 0.666 97 V HN 0.732 nan 8.190 nan 0.000 0.456 98 M N -0.186 119.412 119.600 -0.003 0.000 2.595 98 M HA 0.249 4.728 4.480 -0.002 0.000 0.248 98 M C 1.366 177.651 176.300 -0.024 0.000 1.119 98 M CA 1.108 56.401 55.300 -0.011 0.000 1.079 98 M CB -0.220 32.377 32.600 -0.006 0.000 1.472 98 M HN 0.621 nan 8.290 nan 0.000 0.501 99 G N 1.219 110.001 108.800 -0.030 0.000 2.338 99 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.115 99 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.115 99 G C -0.332 174.540 174.900 -0.047 0.000 1.053 99 G CA -0.525 44.544 45.100 -0.052 0.000 0.733 99 G HN 0.379 nan 8.290 nan 0.000 0.482 100 M N 0.896 120.493 119.600 -0.006 0.000 2.215 100 M HA 0.273 4.752 4.480 -0.002 0.000 0.251 100 M C 0.500 176.811 176.300 0.017 0.000 0.987 100 M CA -0.450 54.781 55.300 -0.114 0.000 1.025 100 M CB 1.376 33.763 32.600 -0.356 0.000 2.064 100 M HN 0.239 nan 8.290 nan 0.000 0.473 101 D N 0.767 121.149 120.400 -0.030 0.000 2.162 101 D HA 0.047 4.686 4.640 -0.002 0.000 0.205 101 D C 0.169 176.518 176.300 0.082 0.000 0.964 101 D CA 0.547 54.571 54.000 0.040 0.000 0.847 101 D CB 0.331 41.125 40.800 -0.009 0.000 0.988 101 D HN 0.263 nan 8.370 nan 0.000 0.480 102 V N 0.542 120.431 119.914 -0.041 0.000 2.417 102 V HA 0.386 4.505 4.120 -0.002 0.000 0.291 102 V C -1.188 174.879 176.094 -0.045 0.000 1.024 102 V CA -0.886 61.416 62.300 0.002 0.000 0.861 102 V CB 1.185 32.955 31.823 -0.089 0.000 0.985 102 V HN 0.172 nan 8.190 nan 0.000 0.436 103 W N 2.071 123.319 121.300 -0.087 0.000 2.799 103 W HA 0.755 5.413 4.660 -0.002 0.000 0.349 103 W C 0.640 177.145 176.519 -0.023 0.000 1.100 103 W CA -0.439 56.858 57.345 -0.079 0.000 1.174 103 W CB 1.619 31.004 29.460 -0.126 0.000 1.427 103 W HN 0.748 nan 8.180 nan 0.000 0.547 104 G N 0.699 109.669 108.800 0.283 0.000 2.557 104 G HA2 0.247 4.206 3.960 -0.002 0.000 0.292 104 G HA3 0.247 4.206 3.960 -0.002 0.000 0.292 104 G C 0.574 175.655 174.900 0.302 0.000 1.237 104 G CA -0.391 44.833 45.100 0.207 0.000 0.978 104 G HN 0.502 nan 8.290 nan 0.000 0.498 105 Q N -0.453 119.466 119.800 0.199 0.000 2.378 105 Q HA 0.226 4.565 4.340 -0.002 0.000 0.205 105 Q C 0.907 177.015 176.000 0.181 0.000 0.954 105 Q CA 1.012 56.924 55.803 0.181 0.000 0.901 105 Q CB -0.350 28.444 28.738 0.094 0.000 0.981 105 Q HN 1.800 nan 8.270 nan 0.000 0.483 106 G N 0.210 109.092 108.800 0.137 0.000 2.690 106 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.686 106 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.686 106 G C -0.926 173.933 174.900 -0.068 0.000 1.277 106 G CA -0.277 44.731 45.100 -0.152 0.000 0.799 106 G HN 0.230 nan 8.290 nan 0.000 0.613 107 T N 1.569 116.096 114.554 -0.045 0.000 2.841 107 T HA 0.666 5.014 4.350 -0.002 0.000 0.285 107 T C 0.229 174.959 174.700 0.049 0.000 0.991 107 T CA -0.147 61.970 62.100 0.028 0.000 0.966 107 T CB 1.694 70.611 68.868 0.081 0.000 0.962 107 T HN 0.784 nan 8.240 nan 0.000 0.438 108 T N 2.934 117.504 114.554 0.027 0.000 2.817 108 T HA 0.505 4.854 4.350 -0.002 0.000 0.293 108 T C -0.192 174.550 174.700 0.070 0.000 0.964 108 T CA -0.427 61.706 62.100 0.054 0.000 1.085 108 T CB 0.621 69.498 68.868 0.015 0.000 0.921 108 T HN 0.346 nan 8.240 nan 0.000 0.502 109 V N 4.077 124.072 119.914 0.134 0.000 2.443 109 V HA 0.381 4.499 4.120 -0.002 0.000 0.293 109 V C 0.112 176.282 176.094 0.126 0.000 1.021 109 V CA -0.819 61.527 62.300 0.076 0.000 0.848 109 V CB 1.915 33.708 31.823 -0.050 0.000 0.998 109 V HN 0.943 nan 8.190 nan 0.000 0.424 110 T N 4.454 119.068 114.554 0.101 0.000 2.795 110 T HA 0.553 4.902 4.350 -0.002 0.000 0.282 110 T C -0.273 174.522 174.700 0.158 0.000 0.980 110 T CA -0.355 61.830 62.100 0.143 0.000 1.012 110 T CB 1.653 70.605 68.868 0.140 0.000 0.936 110 T HN 0.325 nan 8.240 nan 0.000 0.457 111 V N 3.350 123.361 119.914 0.160 0.000 2.313 111 V HA 0.656 4.775 4.120 -0.002 0.000 0.278 111 V C -0.012 176.165 176.094 0.137 0.000 1.017 111 V CA -0.421 61.959 62.300 0.133 0.000 0.823 111 V CB 1.240 33.122 31.823 0.099 0.000 1.010 111 V HN 0.908 nan 8.190 nan 0.000 0.443 112 S N 2.638 118.426 115.700 0.147 0.000 2.546 112 S HA 0.425 4.894 4.470 -0.002 0.000 0.274 112 S C 0.829 175.399 174.600 -0.050 0.000 1.121 112 S CA 0.076 58.311 58.200 0.058 0.000 0.887 112 S CB 2.193 65.469 63.200 0.127 0.000 1.094 112 S HN 0.844 nan 8.310 nan 0.000 0.474 113 S N 2.081 117.715 115.700 -0.110 0.000 2.593 113 S HA 0.430 4.899 4.470 -0.002 0.000 0.217 113 S C 0.719 175.195 174.600 -0.208 0.000 0.966 113 S CA 0.044 58.174 58.200 -0.118 0.000 0.914 113 S CB -0.225 62.922 63.200 -0.088 0.000 0.776 113 S HN 0.946 nan 8.310 nan 0.000 0.523 114 A N 1.965 124.546 122.820 -0.398 0.000 2.286 114 A HA 0.725 5.044 4.320 -0.002 0.000 0.286 114 A C 0.430 177.653 177.584 -0.601 0.000 1.097 114 A CA -0.508 51.181 52.037 -0.580 0.000 0.821 114 A CB 0.687 19.147 19.000 -0.900 0.000 1.076 114 A HN 0.556 nan 8.150 nan 0.000 0.490 115 S N -0.264 115.213 115.700 -0.372 0.000 2.621 115 S HA 0.565 5.034 4.470 -0.002 0.000 0.302 115 S C 0.156 174.781 174.600 0.042 0.000 1.093 115 S CA -0.029 58.101 58.200 -0.117 0.000 1.017 115 S CB 1.198 64.374 63.200 -0.041 0.000 1.077 115 S HN 1.264 nan 8.310 nan 0.000 0.517 116 T N 0.859 115.566 114.554 0.255 0.000 2.800 116 T HA 0.058 4.406 4.350 -0.002 0.000 0.283 116 T C -0.298 174.571 174.700 0.281 0.000 0.999 116 T CA 0.315 62.642 62.100 0.378 0.000 1.176 116 T CB -0.662 68.363 68.868 0.261 0.000 0.973 116 T HN 0.748 nan 8.240 nan 0.000 0.519 117 K N 4.216 124.838 120.400 0.369 0.000 2.578 117 K HA 0.528 4.847 4.320 -0.002 0.000 0.250 117 K C 0.484 177.242 176.600 0.264 0.000 0.955 117 K CA -0.790 55.650 56.287 0.255 0.000 0.825 117 K CB 1.090 33.692 32.500 0.170 0.000 1.151 117 K HN 0.815 nan 8.250 nan 0.000 0.432 118 G N 4.210 113.140 108.800 0.217 0.000 2.630 118 G HA2 0.132 4.091 3.960 -0.002 0.000 0.236 118 G HA3 0.132 4.091 3.960 -0.002 0.000 0.236 118 G C -2.296 172.622 174.900 0.031 0.000 1.248 118 G CA -0.759 44.440 45.100 0.165 0.000 0.844 118 G HN 0.482 nan 8.290 nan 0.000 0.588 119 P HA 0.250 nan 4.420 nan 0.000 0.281 119 P C -0.602 176.656 177.300 -0.069 0.000 1.249 119 P CA -0.405 62.670 63.100 -0.042 0.000 0.810 119 P CB 1.582 33.191 31.700 -0.151 0.000 1.008 120 S N 0.864 116.522 115.700 -0.071 0.000 2.462 120 S HA 0.372 4.841 4.470 -0.002 0.000 0.294 120 S C -0.072 174.261 174.600 -0.444 0.000 1.144 120 S CA -0.591 57.446 58.200 -0.272 0.000 1.088 120 S CB 0.778 63.858 63.200 -0.200 0.000 1.009 120 S HN 0.210 nan 8.310 nan 0.000 0.484 121 V N 4.916 124.483 119.914 -0.578 0.000 2.357 121 V HA 0.499 4.618 4.120 -0.002 0.000 0.284 121 V C -0.987 174.769 176.094 -0.563 0.000 1.018 121 V CA -0.506 61.536 62.300 -0.430 0.000 0.841 121 V CB 0.331 32.013 31.823 -0.235 0.000 0.991 121 V HN 0.735 nan 8.190 nan 0.000 0.437 122 F N 6.409 126.378 119.950 0.032 0.000 2.470 122 F HA 0.684 5.210 4.527 -0.002 0.000 0.329 122 F C -2.080 173.754 175.800 0.057 0.000 1.072 122 F CA -2.736 55.288 58.000 0.039 0.000 0.989 122 F CB 1.766 40.788 39.000 0.038 0.000 1.193 122 F HN 0.271 nan 8.300 nan 0.000 0.481 123 P HA 0.240 nan 4.420 nan 0.000 0.286 123 P C -1.048 176.357 177.300 0.175 0.000 1.261 123 P CA -0.412 62.804 63.100 0.193 0.000 0.821 123 P CB 1.852 33.650 31.700 0.163 0.000 1.013 124 L N 2.355 123.679 121.223 0.169 0.000 2.417 124 L HA 0.399 4.737 4.340 -0.002 0.000 0.258 124 L C 0.879 177.807 176.870 0.097 0.000 1.088 124 L CA -0.989 53.924 54.840 0.121 0.000 0.975 124 L CB -0.575 41.557 42.059 0.121 0.000 1.341 124 L HN 0.429 nan 8.230 nan 0.000 0.431 125 A N 5.185 128.056 122.820 0.085 0.000 2.466 125 A HA 0.524 4.843 4.320 -0.002 0.000 0.238 125 A C -1.986 175.620 177.584 0.036 0.000 1.074 125 A CA -0.541 51.537 52.037 0.068 0.000 0.774 125 A CB -0.489 18.551 19.000 0.067 0.000 1.015 125 A HN 0.463 nan 8.150 nan 0.000 0.498 126 P HA 0.191 nan 4.420 nan 0.000 0.279 126 P C -0.073 177.233 177.300 0.010 0.000 1.239 126 P CA -0.185 62.915 63.100 -0.000 0.000 0.789 126 P CB 0.991 32.679 31.700 -0.020 0.000 0.933 127 S N 1.388 117.090 115.700 0.004 0.000 2.558 127 S HA -0.017 4.452 4.470 -0.002 0.000 0.288 127 S C 1.578 176.183 174.600 0.009 0.000 1.318 127 S CA 0.165 58.369 58.200 0.007 0.000 1.056 127 S CB -0.200 63.001 63.200 0.002 0.000 0.853 127 S HN 0.542 nan 8.310 nan 0.000 0.505 128 S N 3.347 119.054 115.700 0.012 0.000 2.402 128 S HA -0.226 4.243 4.470 -0.002 0.000 0.233 128 S C 1.417 176.022 174.600 0.010 0.000 1.030 128 S CA 1.194 59.402 58.200 0.013 0.000 1.003 128 S CB -0.561 62.646 63.200 0.013 0.000 0.813 128 S HN 0.835 nan 8.310 nan 0.000 0.477 129 K N 1.634 122.037 120.400 0.006 0.000 1.965 129 K HA 0.119 4.438 4.320 -0.002 0.000 0.214 129 K C 0.927 177.529 176.600 0.003 0.000 1.042 129 K CA 1.140 57.430 56.287 0.004 0.000 0.950 129 K CB -0.329 32.172 32.500 0.002 0.000 0.733 129 K HN 0.655 nan 8.250 nan 0.000 0.441 130 S N -2.354 113.346 115.700 -0.001 0.000 2.655 130 S HA 0.006 4.475 4.470 -0.002 0.000 0.275 130 S C 0.096 174.690 174.600 -0.010 0.000 0.899 130 S CA -0.406 57.791 58.200 -0.005 0.000 1.080 130 S CB 0.096 63.293 63.200 -0.004 0.000 1.359 130 S HN 0.134 nan 8.310 nan 0.000 0.453 131 T N 1.515 116.059 114.554 -0.017 0.000 3.440 131 T HA 0.421 4.770 4.350 -0.002 0.000 0.209 131 T C 0.471 175.162 174.700 -0.016 0.000 0.906 131 T CA 0.643 62.732 62.100 -0.018 0.000 1.757 131 T CB -0.479 68.372 68.868 -0.029 0.000 1.568 131 T HN 0.757 nan 8.240 nan 0.000 0.454 132 S N 1.436 117.124 115.700 -0.020 0.000 2.505 132 S HA 0.519 4.988 4.470 -0.002 0.000 0.280 132 S C 0.457 175.048 174.600 -0.015 0.000 1.197 132 S CA -0.749 57.441 58.200 -0.016 0.000 1.138 132 S CB 0.474 63.663 63.200 -0.019 0.000 1.010 132 S HN 0.797 nan 8.310 nan 0.000 0.480 133 G N 1.840 110.633 108.800 -0.011 0.000 2.919 133 G HA2 0.173 4.132 3.960 -0.002 0.000 0.332 133 G HA3 0.173 4.132 3.960 -0.002 0.000 0.332 133 G C 1.135 176.029 174.900 -0.010 0.000 0.213 133 G CA 0.639 45.734 45.100 -0.008 0.000 1.223 133 G HN 1.305 nan 8.290 nan 0.000 0.304 134 G N 1.520 110.314 108.800 -0.009 0.000 2.953 134 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.201 134 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.201 134 G C 0.785 175.676 174.900 -0.015 0.000 1.501 134 G CA 0.553 45.647 45.100 -0.009 0.000 1.094 134 G HN 2.123 nan 8.290 nan 0.000 0.555 135 T N -1.330 113.210 114.554 -0.023 0.000 2.936 135 T HA 0.757 5.105 4.350 -0.002 0.000 0.282 135 T C -0.156 174.517 174.700 -0.045 0.000 1.003 135 T CA 0.513 62.590 62.100 -0.037 0.000 1.005 135 T CB 2.152 70.994 68.868 -0.042 0.000 1.097 135 T HN 1.486 nan 8.240 nan 0.000 0.532 136 S N -0.845 114.812 115.700 -0.071 0.000 2.550 136 S HA 0.679 5.148 4.470 -0.002 0.000 0.270 136 S C -1.572 172.953 174.600 -0.126 0.000 1.145 136 S CA -0.578 57.574 58.200 -0.080 0.000 0.852 136 S CB 1.164 64.321 63.200 -0.071 0.000 1.119 136 S HN 1.326 nan 8.310 nan 0.000 0.465 137 A N 3.644 126.400 122.820 -0.107 0.000 2.331 137 A HA 0.797 5.116 4.320 -0.002 0.000 0.320 137 A C -0.878 176.629 177.584 -0.128 0.000 1.138 137 A CA -0.640 51.320 52.037 -0.128 0.000 0.790 137 A CB 0.707 19.666 19.000 -0.069 0.000 1.206 137 A HN 1.063 nan 8.150 nan 0.000 0.470 138 L N 0.165 121.267 121.223 -0.203 0.000 2.376 138 L HA 1.073 5.412 4.340 -0.002 0.000 0.258 138 L C -0.061 176.738 176.870 -0.119 0.000 1.013 138 L CA -0.284 54.471 54.840 -0.141 0.000 0.822 138 L CB 0.730 42.681 42.059 -0.181 0.000 1.388 138 L HN 1.067 nan 8.230 nan 0.000 0.413 139 G N -0.474 108.376 108.800 0.083 0.000 2.706 139 G HA2 0.583 4.542 3.960 -0.002 0.000 0.307 139 G HA3 0.583 4.542 3.960 -0.002 0.000 0.307 139 G C -1.945 173.200 174.900 0.409 0.000 1.307 139 G CA -0.421 44.847 45.100 0.281 0.000 0.790 139 G HN 0.819 nan 8.290 nan 0.000 0.503 140 c N -0.001 118.845 118.600 0.411 0.000 2.482 140 c HA 0.696 5.264 4.570 -0.002 0.000 0.317 140 c C -0.141 174.069 174.090 0.199 0.000 1.197 140 c CA -0.523 55.959 56.329 0.255 0.000 1.432 140 c CB 0.705 43.289 42.510 0.124 0.000 2.062 140 c HN 0.691 nan 8.230 nan 0.000 0.471 141 L N 4.272 125.607 121.223 0.187 0.000 2.262 141 L HA 0.553 4.892 4.340 -0.002 0.000 0.288 141 L C -0.726 176.249 176.870 0.175 0.000 1.035 141 L CA -0.133 54.828 54.840 0.202 0.000 0.820 141 L CB 0.921 43.139 42.059 0.264 0.000 1.204 141 L HN 0.524 nan 8.230 nan 0.000 0.424 142 V N 5.927 125.931 119.914 0.151 0.000 2.218 142 V HA 0.208 4.327 4.120 -0.002 0.000 0.261 142 V C 0.337 176.574 176.094 0.240 0.000 1.142 142 V CA -0.449 61.919 62.300 0.114 0.000 0.965 142 V CB 0.668 32.521 31.823 0.049 0.000 1.190 142 V HN 0.644 nan 8.190 nan 0.000 0.478 143 K N 2.980 123.523 120.400 0.238 0.000 2.143 143 K HA 0.242 4.561 4.320 -0.002 0.000 0.272 143 K C -0.104 176.634 176.600 0.229 0.000 1.001 143 K CA -0.449 55.998 56.287 0.268 0.000 0.915 143 K CB 0.577 33.303 32.500 0.378 0.000 1.047 143 K HN 0.591 nan 8.250 nan 0.000 0.458 144 D N 2.655 123.147 120.400 0.153 0.000 2.904 144 D HA -0.238 4.400 4.640 -0.002 0.000 0.231 144 D C -1.009 175.360 176.300 0.114 0.000 1.185 144 D CA 1.254 55.301 54.000 0.077 0.000 0.783 144 D CB -1.081 39.768 40.800 0.083 0.000 0.961 144 D HN 0.492 nan 8.370 nan 0.000 0.409 145 Y N -1.006 119.337 120.300 0.071 0.000 2.621 145 Y HA 0.810 5.359 4.550 -0.002 0.000 0.334 145 Y C -0.820 175.235 175.900 0.259 0.000 1.074 145 Y CA -1.739 56.361 58.100 0.000 0.000 1.149 145 Y CB 1.569 39.834 38.460 -0.326 0.000 1.302 145 Y HN -0.009 nan 8.280 nan 0.000 0.501 146 F N 2.659 122.785 119.950 0.293 0.000 2.680 146 F HA 0.529 5.055 4.527 -0.001 0.000 0.315 146 F C -3.066 173.004 175.800 0.450 0.000 1.099 146 F CA -1.920 56.298 58.000 0.364 0.000 1.033 146 F CB 1.828 40.913 39.000 0.141 0.000 1.285 146 F HN 0.480 nan 8.300 nan 0.000 0.457 147 P HA 0.260 nan 4.420 nan 0.000 0.328 147 P C -0.991 176.338 177.300 0.049 0.000 1.305 147 P CA -0.092 62.550 63.100 -0.765 0.000 0.745 147 P CB 1.190 32.419 31.700 -0.786 0.000 1.462 148 E N -0.157 119.969 120.200 -0.123 0.000 2.314 148 E HA 0.383 4.732 4.350 -0.002 0.000 0.262 148 E C -1.826 174.764 176.600 -0.017 0.000 1.093 148 E CA -1.308 55.087 56.400 -0.008 0.000 0.908 148 E CB 0.166 29.694 29.700 -0.286 0.000 1.091 148 E HN 0.470 nan 8.360 nan 0.000 0.425 149 P HA 0.326 nan 4.420 nan 0.000 0.293 149 P C -1.213 176.074 177.300 -0.022 0.000 1.303 149 P CA -0.650 62.455 63.100 0.009 0.000 0.972 149 P CB 1.642 33.314 31.700 -0.046 0.000 1.377 150 V N -2.670 117.142 119.914 -0.170 0.000 2.815 150 V HA 0.886 5.004 4.120 -0.002 0.000 0.314 150 V C -0.340 175.660 176.094 -0.156 0.000 1.064 150 V CA -0.576 61.575 62.300 -0.248 0.000 0.952 150 V CB 1.240 32.704 31.823 -0.600 0.000 1.020 150 V HN 0.794 nan 8.190 nan 0.000 0.439 151 T N 0.775 115.252 114.554 -0.129 0.000 2.885 151 T HA 0.851 5.200 4.350 -0.002 0.000 0.285 151 T C -0.653 173.978 174.700 -0.115 0.000 1.019 151 T CA -0.738 61.303 62.100 -0.099 0.000 1.010 151 T CB 1.618 70.439 68.868 -0.078 0.000 1.022 151 T HN 1.004 nan 8.240 nan 0.000 0.466 152 V N 2.176 122.031 119.914 -0.100 0.000 2.709 152 V HA 0.821 4.940 4.120 -0.002 0.000 0.308 152 V C -0.057 175.971 176.094 -0.110 0.000 1.062 152 V CA -0.788 61.430 62.300 -0.137 0.000 0.901 152 V CB 1.859 33.611 31.823 -0.119 0.000 1.003 152 V HN 1.322 nan 8.190 nan 0.000 0.425 153 S N 2.060 117.649 115.700 -0.186 0.000 2.704 153 S HA 0.852 5.321 4.470 -0.002 0.000 0.296 153 S C -1.816 172.635 174.600 -0.247 0.000 1.138 153 S CA -0.807 57.342 58.200 -0.086 0.000 0.875 153 S CB 2.053 65.225 63.200 -0.047 0.000 1.151 153 S HN 0.549 nan 8.310 nan 0.000 0.500 154 W N 0.579 121.893 121.300 0.022 0.000 2.785 154 W HA 0.546 5.205 4.660 -0.002 0.000 0.333 154 W C -0.234 176.317 176.519 0.053 0.000 1.062 154 W CA -0.267 57.107 57.345 0.049 0.000 1.233 154 W CB 1.103 30.603 29.460 0.068 0.000 1.413 154 W HN 0.823 nan 8.180 nan 0.000 0.489 155 N N 1.851 120.719 118.700 0.280 0.000 2.708 155 N HA -0.244 4.495 4.740 -0.002 0.000 0.251 155 N C 0.164 175.728 175.510 0.090 0.000 1.017 155 N CA 1.830 54.982 53.050 0.171 0.000 0.742 155 N CB -1.537 37.067 38.487 0.196 0.000 0.943 155 N HN 0.554 nan 8.380 nan 0.000 0.539 156 S N -3.281 112.444 115.700 0.042 0.000 3.561 156 S HA -0.152 4.317 4.470 -0.002 0.000 0.318 156 S C 1.335 175.954 174.600 0.032 0.000 1.181 156 S CA 1.721 59.930 58.200 0.015 0.000 0.916 156 S CB -1.568 61.638 63.200 0.009 0.000 0.966 156 S HN 1.580 nan 8.310 nan 0.000 0.550 157 G N -0.480 108.358 108.800 0.062 0.000 2.213 157 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.236 157 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.236 157 G C 0.952 175.898 174.900 0.077 0.000 0.991 157 G CA 0.980 46.119 45.100 0.065 0.000 0.629 157 G HN 1.644 nan 8.290 nan 0.000 0.517 158 A N -0.333 122.537 122.820 0.083 0.000 1.858 158 A HA 0.436 4.755 4.320 -0.002 0.000 0.216 158 A C 1.383 179.023 177.584 0.094 0.000 1.190 158 A CA 1.692 53.774 52.037 0.075 0.000 0.617 158 A CB -0.186 18.855 19.000 0.068 0.000 0.827 158 A HN 1.184 nan 8.150 nan 0.000 0.443 159 L N 1.538 122.847 121.223 0.144 0.000 2.342 159 L HA 0.233 4.572 4.340 -0.002 0.000 0.285 159 L C 1.367 178.315 176.870 0.130 0.000 1.095 159 L CA 1.031 55.958 54.840 0.146 0.000 0.843 159 L CB 0.709 42.898 42.059 0.216 0.000 1.201 159 L HN 0.515 nan 8.230 nan 0.000 0.445 160 T N -1.039 113.561 114.554 0.076 0.000 3.085 160 T HA 0.123 4.472 4.350 -0.002 0.000 0.241 160 T C 0.939 175.655 174.700 0.027 0.000 0.988 160 T CA 0.380 62.517 62.100 0.062 0.000 1.117 160 T CB -0.129 68.768 68.868 0.047 0.000 0.978 160 T HN 0.447 nan 8.240 nan 0.000 0.454 161 S N 0.717 116.425 115.700 0.012 0.000 2.549 161 S HA 0.444 4.913 4.470 -0.002 0.000 0.283 161 S C 1.486 176.064 174.600 -0.037 0.000 1.320 161 S CA 0.584 58.779 58.200 -0.007 0.000 1.058 161 S CB -0.363 62.834 63.200 -0.005 0.000 0.882 161 S HN 1.519 nan 8.310 nan 0.000 0.498 162 G N 2.658 111.433 108.800 -0.043 0.000 2.157 162 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.239 162 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.239 162 G C -0.021 174.822 174.900 -0.095 0.000 0.982 162 G CA 0.064 45.120 45.100 -0.074 0.000 0.650 162 G HN 0.992 nan 8.290 nan 0.000 0.527 163 V N 0.249 120.126 119.914 -0.061 0.000 2.612 163 V HA 0.787 4.906 4.120 -0.002 0.000 0.301 163 V C 0.046 176.161 176.094 0.035 0.000 1.046 163 V CA -0.363 61.910 62.300 -0.045 0.000 0.946 163 V CB 1.814 33.643 31.823 0.010 0.000 1.003 163 V HN 0.552 nan 8.190 nan 0.000 0.459 164 H N 1.137 120.166 119.070 -0.067 0.000 3.042 164 H HA 0.517 5.072 4.556 -0.002 0.000 0.345 164 H C -0.936 174.329 175.328 -0.104 0.000 1.052 164 H CA -0.191 55.763 56.048 -0.156 0.000 1.311 164 H CB 1.761 31.326 29.762 -0.328 0.000 1.810 164 H HN 0.639 nan 8.280 nan 0.000 0.505 165 T N 6.003 120.190 114.554 -0.611 0.000 2.770 165 T HA 0.326 4.675 4.350 -0.002 0.000 0.283 165 T C -0.301 174.122 174.700 -0.462 0.000 0.988 165 T CA -0.469 61.478 62.100 -0.256 0.000 0.957 165 T CB 0.061 68.872 68.868 -0.095 0.000 0.930 165 T HN 0.248 nan 8.240 nan 0.000 0.443 166 F N 3.055 122.948 119.950 -0.094 0.000 2.399 166 F HA 0.412 4.938 4.527 -0.002 0.000 0.313 166 F C -1.560 174.257 175.800 0.029 0.000 1.202 166 F CA -1.954 56.064 58.000 0.030 0.000 1.192 166 F CB -0.158 38.928 39.000 0.144 0.000 1.256 166 F HN 0.348 nan 8.300 nan 0.000 0.558 167 P HA 0.301 nan 4.420 nan 0.000 0.274 167 P C -1.205 176.205 177.300 0.183 0.000 1.256 167 P CA -0.445 62.754 63.100 0.166 0.000 0.795 167 P CB 0.509 32.302 31.700 0.155 0.000 1.038 168 A N 0.650 123.551 122.820 0.135 0.000 2.271 168 A HA 0.506 4.824 4.320 -0.002 0.000 0.288 168 A C -0.514 177.171 177.584 0.168 0.000 1.094 168 A CA -0.404 51.728 52.037 0.159 0.000 0.828 168 A CB 0.404 19.470 19.000 0.110 0.000 1.091 168 A HN 0.376 nan 8.150 nan 0.000 0.493 169 V N 1.237 121.260 119.914 0.181 0.000 2.555 169 V HA 0.428 4.547 4.120 -0.002 0.000 0.302 169 V C -1.005 175.195 176.094 0.177 0.000 1.038 169 V CA -0.567 61.822 62.300 0.148 0.000 0.887 169 V CB 1.595 33.471 31.823 0.087 0.000 0.991 169 V HN 0.798 nan 8.190 nan 0.000 0.434 170 L N 6.537 127.838 121.223 0.129 0.000 2.272 170 L HA 0.494 4.833 4.340 -0.002 0.000 0.284 170 L C 0.247 177.081 176.870 -0.060 0.000 1.045 170 L CA 0.304 55.132 54.840 -0.021 0.000 0.842 170 L CB 0.923 42.980 42.059 -0.003 0.000 1.224 170 L HN 0.721 nan 8.230 nan 0.000 0.430 171 Q N 1.850 121.595 119.800 -0.092 0.000 2.471 171 Q HA 0.175 4.513 4.340 -0.002 0.000 0.223 171 Q C 1.332 177.284 176.000 -0.080 0.000 1.045 171 Q CA 0.356 56.120 55.803 -0.066 0.000 0.956 171 Q CB 0.475 29.179 28.738 -0.058 0.000 1.249 171 Q HN 0.809 nan 8.270 nan 0.000 0.549 172 S N -0.095 115.571 115.700 -0.056 0.000 2.383 172 S HA -0.209 4.260 4.470 -0.002 0.000 0.229 172 S C 1.899 176.456 174.600 -0.073 0.000 1.030 172 S CA 1.375 59.542 58.200 -0.054 0.000 1.002 172 S CB -0.606 62.571 63.200 -0.038 0.000 0.829 172 S HN 0.718 nan 8.310 nan 0.000 0.467 173 S N 1.207 116.860 115.700 -0.077 0.000 2.528 173 S HA 0.181 4.650 4.470 -0.002 0.000 0.244 173 S C 1.797 176.318 174.600 -0.131 0.000 0.982 173 S CA 0.946 59.093 58.200 -0.088 0.000 0.953 173 S CB -1.278 61.878 63.200 -0.073 0.000 0.754 173 S HN 1.580 nan 8.310 nan 0.000 0.529 174 G N 0.268 108.975 108.800 -0.155 0.000 2.179 174 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.260 174 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.260 174 G C -0.012 174.714 174.900 -0.289 0.000 0.977 174 G CA 0.424 45.396 45.100 -0.212 0.000 0.641 174 G HN 0.560 nan 8.290 nan 0.000 0.533 175 L N -0.564 120.512 121.223 -0.246 0.000 2.387 175 L HA 0.689 5.028 4.340 -0.002 0.000 0.266 175 L C 0.390 177.042 176.870 -0.364 0.000 1.059 175 L CA -1.372 53.330 54.840 -0.231 0.000 0.801 175 L CB 0.763 42.758 42.059 -0.107 0.000 1.223 175 L HN 0.032 nan 8.230 nan 0.000 0.456 176 Y N -0.207 119.923 120.300 -0.284 0.000 2.361 176 Y HA 0.424 4.973 4.550 -0.001 0.000 0.332 176 Y C 0.254 175.843 175.900 -0.519 0.000 1.101 176 Y CA -0.332 57.453 58.100 -0.525 0.000 1.137 176 Y CB 1.999 39.860 38.460 -0.999 0.000 1.207 176 Y HN 0.411 nan 8.280 nan 0.000 0.463 177 S N 2.912 118.612 115.700 -0.000 0.000 2.549 177 S HA 0.845 5.313 4.470 -0.002 0.000 0.280 177 S C -1.652 173.085 174.600 0.229 0.000 1.109 177 S CA -0.676 57.610 58.200 0.143 0.000 0.905 177 S CB 1.730 64.992 63.200 0.104 0.000 1.081 177 S HN 0.519 nan 8.310 nan 0.000 0.477 178 L N -0.533 120.856 121.223 0.276 0.000 2.622 178 L HA 0.919 5.258 4.340 -0.002 0.000 0.258 178 L C -0.903 176.085 176.870 0.197 0.000 0.996 178 L CA -0.447 54.533 54.840 0.234 0.000 0.858 178 L CB 1.395 43.616 42.059 0.269 0.000 1.449 178 L HN 0.480 nan 8.230 nan 0.000 0.411 179 S N 0.149 115.972 115.700 0.206 0.000 2.599 179 S HA 0.879 5.348 4.470 -0.002 0.000 0.294 179 S C -1.000 173.821 174.600 0.367 0.000 1.094 179 S CA -0.609 57.725 58.200 0.224 0.000 0.931 179 S CB 1.722 64.988 63.200 0.110 0.000 1.093 179 S HN 0.899 nan 8.310 nan 0.000 0.488 180 S N 1.419 117.337 115.700 0.364 0.000 2.677 180 S HA 0.682 5.151 4.470 -0.002 0.000 0.283 180 S C -0.899 173.988 174.600 0.477 0.000 1.159 180 S CA -0.599 57.849 58.200 0.413 0.000 1.001 180 S CB 0.330 63.747 63.200 0.362 0.000 1.032 180 S HN 0.759 nan 8.310 nan 0.000 0.487 181 V N 2.306 122.437 119.914 0.362 0.000 3.046 181 V HA 1.005 5.124 4.120 -0.002 0.000 0.316 181 V C -0.529 175.499 176.094 -0.111 0.000 1.104 181 V CA -0.778 61.612 62.300 0.149 0.000 1.006 181 V CB 1.560 33.495 31.823 0.187 0.000 1.058 181 V HN 0.699 nan 8.190 nan 0.000 0.440 182 V N 0.724 120.416 119.914 -0.369 0.000 2.888 182 V HA 0.696 4.814 4.120 -0.002 0.000 0.309 182 V C -0.246 175.636 176.094 -0.353 0.000 1.114 182 V CA 0.095 62.122 62.300 -0.455 0.000 0.940 182 V CB 2.706 34.003 31.823 -0.877 0.000 1.021 182 V HN 1.184 nan 8.190 nan 0.000 0.426 183 T N 5.574 119.981 114.554 -0.245 0.000 2.767 183 T HA 0.677 5.025 4.350 -0.002 0.000 0.284 183 T C -0.475 174.099 174.700 -0.211 0.000 0.973 183 T CA -0.165 61.820 62.100 -0.192 0.000 0.996 183 T CB 1.182 69.983 68.868 -0.113 0.000 0.927 183 T HN 1.132 nan 8.240 nan 0.000 0.456 184 V N 1.261 121.042 119.914 -0.223 0.000 3.078 184 V HA 0.796 4.915 4.120 -0.002 0.000 0.311 184 V C -2.931 173.106 176.094 -0.094 0.000 1.138 184 V CA -3.246 58.946 62.300 -0.180 0.000 1.007 184 V CB 2.094 33.716 31.823 -0.336 0.000 1.045 184 V HN 0.548 nan 8.190 nan 0.000 0.432 185 P HA 0.118 nan 4.420 nan 0.000 0.262 185 P C 0.779 178.081 177.300 0.004 0.000 1.199 185 P CA 0.432 63.529 63.100 -0.005 0.000 0.763 185 P CB 1.127 32.838 31.700 0.019 0.000 0.790 186 S N 2.253 117.949 115.700 -0.007 0.000 2.462 186 S HA -0.158 4.311 4.470 -0.002 0.000 0.243 186 S C 1.828 176.441 174.600 0.022 0.000 1.003 186 S CA 1.825 60.025 58.200 0.001 0.000 0.970 186 S CB -0.618 62.580 63.200 -0.004 0.000 0.762 186 S HN 0.692 nan 8.310 nan 0.000 0.510 187 S N 1.861 117.577 115.700 0.027 0.000 2.425 187 S HA -0.057 4.412 4.470 -0.002 0.000 0.225 187 S C 1.999 176.630 174.600 0.052 0.000 1.024 187 S CA 0.781 59.001 58.200 0.033 0.000 0.951 187 S CB -0.625 62.590 63.200 0.024 0.000 0.796 187 S HN 0.636 nan 8.310 nan 0.000 0.498 188 S N 1.848 117.595 115.700 0.078 0.000 2.419 188 S HA 0.042 4.511 4.470 -0.002 0.000 0.233 188 S C 0.593 175.284 174.600 0.152 0.000 1.016 188 S CA 0.073 58.345 58.200 0.120 0.000 0.974 188 S CB -0.973 62.352 63.200 0.207 0.000 0.786 188 S HN 0.299 nan 8.310 nan 0.000 0.492 189 L N 2.926 124.238 121.223 0.147 0.000 2.615 189 L HA 0.392 4.731 4.340 -0.002 0.000 0.271 189 L C 1.603 178.529 176.870 0.092 0.000 1.183 189 L CA 1.367 56.294 54.840 0.145 0.000 0.933 189 L CB -0.635 41.476 42.059 0.087 0.000 1.199 189 L HN 0.537 nan 8.230 nan 0.000 0.487 190 G N 1.927 110.780 108.800 0.088 0.000 2.284 190 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.216 190 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.216 190 G C 0.824 175.739 174.900 0.026 0.000 1.009 190 G CA 0.595 45.725 45.100 0.051 0.000 0.625 190 G HN 0.717 nan 8.290 nan 0.000 0.501 191 T N -2.631 111.934 114.554 0.019 0.000 2.971 191 T HA 0.501 4.850 4.350 -0.002 0.000 0.252 191 T C 0.683 175.354 174.700 -0.048 0.000 1.022 191 T CA 1.342 63.438 62.100 -0.007 0.000 0.980 191 T CB 0.683 69.552 68.868 0.002 0.000 1.044 191 T HN 0.589 nan 8.240 nan 0.000 0.501 192 Q N 2.232 121.982 119.800 -0.083 0.000 2.333 192 Q HA 0.494 4.832 4.340 -0.002 0.000 0.268 192 Q C -1.079 174.648 176.000 -0.456 0.000 1.007 192 Q CA -0.239 55.405 55.803 -0.266 0.000 0.810 192 Q CB 1.539 30.095 28.738 -0.303 0.000 1.264 192 Q HN 0.191 nan 8.270 nan 0.000 0.452 193 T N 4.446 118.778 114.554 -0.370 0.000 2.884 193 T HA 0.321 4.670 4.350 -0.002 0.000 0.298 193 T C -0.933 173.509 174.700 -0.430 0.000 0.998 193 T CA 0.325 62.269 62.100 -0.260 0.000 1.124 193 T CB 0.129 68.932 68.868 -0.109 0.000 0.931 193 T HN 0.385 nan 8.240 nan 0.000 0.531 194 Y N 2.089 122.466 120.300 0.129 0.000 2.350 194 Y HA 0.602 5.151 4.550 -0.002 0.000 0.338 194 Y C 0.087 176.171 175.900 0.306 0.000 0.961 194 Y CA -1.151 57.090 58.100 0.235 0.000 1.100 194 Y CB 1.129 39.711 38.460 0.202 0.000 1.179 194 Y HN 0.449 nan 8.280 nan 0.000 0.454 195 I N 3.701 124.547 120.570 0.459 0.000 2.533 195 I HA 0.398 4.567 4.170 -0.002 0.000 0.290 195 I C -0.797 175.198 176.117 -0.203 0.000 1.056 195 I CA -0.934 60.457 61.300 0.151 0.000 1.057 195 I CB 1.590 39.618 38.000 0.045 0.000 1.240 195 I HN 0.657 nan 8.210 nan 0.000 0.423 196 c N 2.614 120.794 118.600 -0.700 0.000 2.319 196 c HA 0.628 5.197 4.570 -0.002 0.000 0.335 196 c C -0.251 173.489 174.090 -0.583 0.000 1.274 196 c CA -0.797 54.767 56.329 -1.275 0.000 1.806 196 c CB -0.159 41.413 42.510 -1.563 0.000 2.329 196 c HN 0.749 nan 8.230 nan 0.000 0.524 197 N N 2.027 120.442 118.700 -0.474 0.000 2.457 197 N HA 0.565 5.303 4.740 -0.002 0.000 0.250 197 N C -0.761 174.601 175.510 -0.247 0.000 0.982 197 N CA -0.367 52.522 53.050 -0.268 0.000 0.941 197 N CB 1.606 39.986 38.487 -0.178 0.000 1.120 197 N HN 0.666 nan 8.380 nan 0.000 0.505 198 V N 1.974 121.764 119.914 -0.207 0.000 2.483 198 V HA 0.501 4.620 4.120 -0.002 0.000 0.295 198 V C -0.206 175.812 176.094 -0.128 0.000 1.035 198 V CA -0.750 61.443 62.300 -0.179 0.000 0.896 198 V CB 1.494 33.206 31.823 -0.186 0.000 0.986 198 V HN 0.653 nan 8.190 nan 0.000 0.447 199 N N 2.077 120.709 118.700 -0.113 0.000 2.295 199 N HA 0.337 5.076 4.740 -0.002 0.000 0.293 199 N C -1.234 174.254 175.510 -0.037 0.000 1.040 199 N CA -0.499 52.509 53.050 -0.070 0.000 0.840 199 N CB 1.616 40.061 38.487 -0.070 0.000 1.468 199 N HN 0.886 nan 8.380 nan 0.000 0.478 200 H N 3.925 122.914 119.070 -0.135 0.000 2.716 200 H HA 0.158 4.713 4.556 -0.002 0.000 0.260 200 H C 0.310 175.593 175.328 -0.074 0.000 1.280 200 H CA -0.440 55.525 56.048 -0.138 0.000 1.506 200 H CB 0.882 30.553 29.762 -0.152 0.000 1.514 200 H HN 0.425 nan 8.280 nan 0.000 0.502 201 K N 3.295 123.569 120.400 -0.209 0.000 2.044 201 K HA -0.071 4.248 4.320 -0.002 0.000 0.210 201 K C -1.068 175.371 176.600 -0.268 0.000 1.049 201 K CA 1.041 57.213 56.287 -0.191 0.000 0.927 201 K CB -0.877 31.542 32.500 -0.136 0.000 0.713 201 K HN 0.491 nan 8.250 nan 0.000 0.443 202 P HA -0.128 nan 4.420 nan 0.000 0.218 202 P C 0.827 177.986 177.300 -0.236 0.000 1.146 202 P CA 1.795 64.684 63.100 -0.352 0.000 0.820 202 P CB -0.019 31.410 31.700 -0.452 0.000 0.778 203 S N -3.510 112.023 115.700 -0.278 0.000 2.650 203 S HA 0.137 4.606 4.470 -0.002 0.000 0.240 203 S C 0.458 175.059 174.600 0.002 0.000 1.007 203 S CA -0.481 57.711 58.200 -0.013 0.000 0.984 203 S CB -0.909 62.421 63.200 0.217 0.000 0.910 203 S HN 0.012 nan 8.310 nan 0.000 0.509 204 N N 1.394 120.065 118.700 -0.048 0.000 2.710 204 N HA -0.121 4.618 4.740 -0.002 0.000 0.249 204 N C -0.907 174.602 175.510 -0.001 0.000 1.059 204 N CA 1.408 54.443 53.050 -0.026 0.000 0.720 204 N CB -1.928 36.549 38.487 -0.017 0.000 0.983 204 N HN 0.538 nan 8.380 nan 0.000 0.544 205 T N 0.846 115.412 114.554 0.021 0.000 2.855 205 T HA 0.504 4.853 4.350 -0.002 0.000 0.281 205 T C 0.370 175.072 174.700 0.002 0.000 1.007 205 T CA -0.425 61.693 62.100 0.030 0.000 1.009 205 T CB 2.350 71.268 68.868 0.083 0.000 0.983 205 T HN 0.011 nan 8.240 nan 0.000 0.455 206 K N 2.184 122.572 120.400 -0.021 0.000 2.565 206 K HA 0.591 4.910 4.320 -0.002 0.000 0.249 206 K C -1.572 174.992 176.600 -0.059 0.000 0.958 206 K CA -0.643 55.618 56.287 -0.044 0.000 0.806 206 K CB 2.233 34.707 32.500 -0.043 0.000 1.194 206 K HN 0.315 nan 8.250 nan 0.000 0.434 207 V N 2.277 122.140 119.914 -0.085 0.000 2.540 207 V HA 0.298 4.417 4.120 -0.002 0.000 0.302 207 V C -0.794 175.228 176.094 -0.120 0.000 1.035 207 V CA -0.870 61.370 62.300 -0.100 0.000 0.873 207 V CB 1.890 33.641 31.823 -0.121 0.000 0.992 207 V HN 0.661 nan 8.190 nan 0.000 0.428 208 D N 3.480 123.819 120.400 -0.103 0.000 2.462 208 D HA 0.313 4.952 4.640 -0.002 0.000 0.249 208 D C -0.205 176.038 176.300 -0.096 0.000 1.117 208 D CA -0.473 53.462 54.000 -0.109 0.000 0.900 208 D CB 1.676 42.430 40.800 -0.077 0.000 1.039 208 D HN 0.371 nan 8.370 nan 0.000 0.516 209 K N 1.502 121.827 120.400 -0.125 0.000 2.205 209 K HA 0.213 4.532 4.320 -0.002 0.000 0.279 209 K C -0.238 176.345 176.600 -0.029 0.000 1.027 209 K CA -0.569 55.669 56.287 -0.081 0.000 0.932 209 K CB 0.995 33.437 32.500 -0.097 0.000 1.032 209 K HN 0.002 nan 8.250 nan 0.000 0.466 210 K N 3.307 123.720 120.400 0.023 0.000 2.201 210 K HA 0.315 4.634 4.320 -0.002 0.000 0.278 210 K C -1.236 175.442 176.600 0.130 0.000 1.027 210 K CA -0.728 55.608 56.287 0.081 0.000 0.909 210 K CB 0.937 33.473 32.500 0.060 0.000 1.062 210 K HN 0.358 nan 8.250 nan 0.000 0.465 211 V N 4.948 124.994 119.914 0.220 0.000 2.313 211 V HA 0.236 4.355 4.120 -0.002 0.000 0.278 211 V C -0.421 175.800 176.094 0.210 0.000 1.017 211 V CA -0.688 61.752 62.300 0.233 0.000 0.823 211 V CB 0.982 33.007 31.823 0.337 0.000 1.010 211 V HN 0.842 nan 8.190 nan 0.000 0.443 212 E N 5.178 125.467 120.200 0.149 0.000 2.227 212 E HA 0.474 4.823 4.350 -0.002 0.000 0.268 212 E C -2.567 174.095 176.600 0.103 0.000 0.990 212 E CA -2.119 54.355 56.400 0.125 0.000 0.856 212 E CB 1.361 31.116 29.700 0.092 0.000 1.159 212 E HN 0.432 nan 8.360 nan 0.000 0.401 213 P HA -0.017 nan 4.420 nan 0.000 0.267 213 P C -0.383 176.950 177.300 0.054 0.000 1.205 213 P CA 0.091 63.231 63.100 0.066 0.000 0.765 213 P CB 0.516 32.253 31.700 0.062 0.000 0.828 214 K N 0.000 120.427 120.400 0.046 0.000 2.780 214 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 214 K CA 0.000 56.310 56.287 0.039 0.000 0.838 214 K CB 0.000 32.519 32.500 0.031 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543