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 3c5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVTQSPRSKV AVTGGKVTLS cHQTNNHDYM YWYRQDTGHG LRLIHYSYVA DATA SEQUENCE DSTEKGDIPD GYKASRPSQE NFSLILELAS LSQTAVYFcA SIDSSGNTLY DATA SEQUENCE FGEGSRLIVV EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVCTDP QPLKEQPALN DSRYALSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 V N 3.056 122.988 119.914 0.031 0.000 2.370 2 V HA 0.646 4.766 4.120 0.000 0.000 0.279 2 V C -0.085 176.071 176.094 0.103 0.000 1.029 2 V CA 0.737 63.062 62.300 0.042 0.000 0.870 2 V CB 0.744 32.596 31.823 0.048 0.000 0.984 2 V HN 1.501 nan 8.190 nan 0.000 0.451 3 T N 3.935 118.562 114.554 0.122 0.000 2.855 3 T HA 0.666 5.016 4.350 0.000 0.000 0.281 3 T C -0.508 174.294 174.700 0.170 0.000 1.007 3 T CA -0.668 61.523 62.100 0.152 0.000 1.009 3 T CB 1.803 70.765 68.868 0.156 0.000 0.983 3 T HN 0.780 nan 8.240 nan 0.000 0.455 4 Q N 1.009 120.913 119.800 0.173 0.000 2.297 4 Q HA 0.697 5.037 4.340 0.000 0.000 0.268 4 Q C -0.949 175.149 176.000 0.165 0.000 1.045 4 Q CA -1.113 54.809 55.803 0.198 0.000 0.861 4 Q CB 2.221 31.095 28.738 0.226 0.000 1.344 4 Q HN 0.776 nan 8.270 nan 0.000 0.452 5 S N 1.017 116.817 115.700 0.165 0.000 2.603 5 S HA 0.548 5.019 4.470 0.000 0.000 0.274 5 S C -2.812 171.835 174.600 0.079 0.000 1.168 5 S CA -1.173 57.092 58.200 0.110 0.000 0.963 5 S CB 1.303 64.560 63.200 0.096 0.000 1.078 5 S HN 0.261 nan 8.310 nan 0.000 0.477 6 P HA 0.520 nan 4.420 nan 0.000 0.278 6 P C 0.337 177.642 177.300 0.008 0.000 1.266 6 P CA -0.636 62.484 63.100 0.033 0.000 0.807 6 P CB 0.603 32.309 31.700 0.010 0.000 1.094 7 R N 0.086 120.591 120.500 0.008 0.000 2.148 7 R HA 0.118 4.458 4.340 0.000 0.000 0.223 7 R C 0.388 176.522 176.300 -0.276 0.000 1.088 7 R CA 1.166 57.238 56.100 -0.046 0.000 0.985 7 R CB -0.280 30.068 30.300 0.080 0.000 0.880 7 R HN 0.526 nan 8.270 nan 0.000 0.451 8 S N -1.557 113.889 115.700 -0.422 0.000 2.595 8 S HA 0.551 5.021 4.470 0.000 0.000 0.270 8 S C -2.138 172.295 174.600 -0.278 0.000 1.145 8 S CA -0.889 56.996 58.200 -0.526 0.000 0.825 8 S CB 1.081 63.610 63.200 -1.118 0.000 1.107 8 S HN 0.097 nan 8.310 nan 0.000 0.461 9 K N 1.888 122.188 120.400 -0.166 0.000 2.579 9 K HA 0.566 4.886 4.320 0.000 0.000 0.257 9 K C -2.108 174.463 176.600 -0.049 0.000 0.950 9 K CA -0.492 55.753 56.287 -0.070 0.000 0.862 9 K CB 1.297 33.754 32.500 -0.071 0.000 1.317 9 K HN 0.520 nan 8.250 nan 0.000 0.436 10 V N 2.759 122.659 119.914 -0.023 0.000 2.617 10 V HA 0.938 5.058 4.120 0.000 0.000 0.298 10 V C -0.026 176.072 176.094 0.006 0.000 1.048 10 V CA -0.096 62.202 62.300 -0.004 0.000 0.964 10 V CB 1.195 33.025 31.823 0.011 0.000 1.004 10 V HN 0.941 nan 8.190 nan 0.000 0.466 11 A N 3.325 126.155 122.820 0.017 0.000 2.556 11 A HA 0.888 5.208 4.320 0.000 0.000 0.294 11 A C -0.963 176.643 177.584 0.037 0.000 1.091 11 A CA -0.609 51.437 52.037 0.015 0.000 0.704 11 A CB 1.884 20.875 19.000 -0.015 0.000 1.300 11 A HN 0.747 nan 8.150 nan 0.000 0.406 12 V N 0.303 120.238 119.914 0.035 0.000 2.617 12 V HA 0.517 4.638 4.120 0.000 0.000 0.298 12 V C 0.585 176.692 176.094 0.022 0.000 1.048 12 V CA -0.667 61.659 62.300 0.044 0.000 0.964 12 V CB 1.143 32.994 31.823 0.047 0.000 1.004 12 V HN 0.914 nan 8.190 nan 0.000 0.466 13 T N 2.722 117.292 114.554 0.026 0.000 2.933 13 T HA 0.369 4.719 4.350 0.000 0.000 0.306 13 T C 1.373 176.072 174.700 -0.002 0.000 1.045 13 T CA 0.927 63.033 62.100 0.009 0.000 1.143 13 T CB 0.350 69.228 68.868 0.016 0.000 1.003 13 T HN 1.780 nan 8.240 nan 0.000 0.540 14 G N 2.042 110.831 108.800 -0.018 0.000 2.199 14 G HA2 -0.165 3.795 3.960 0.000 0.000 0.254 14 G HA3 -0.165 3.795 3.960 0.000 0.000 0.254 14 G C 0.491 175.376 174.900 -0.026 0.000 0.982 14 G CA -0.060 45.026 45.100 -0.023 0.000 0.632 14 G HN 1.179 nan 8.290 nan 0.000 0.529 15 G N -0.232 108.555 108.800 -0.023 0.000 2.539 15 G HA2 0.493 4.453 3.960 0.000 0.000 0.258 15 G HA3 0.493 4.453 3.960 0.000 0.000 0.258 15 G C -0.089 174.784 174.900 -0.046 0.000 1.202 15 G CA 0.297 45.382 45.100 -0.025 0.000 0.851 15 G HN 0.593 nan 8.290 nan 0.000 0.556 16 K N 0.023 120.395 120.400 -0.046 0.000 2.240 16 K HA 0.493 4.813 4.320 0.000 0.000 0.271 16 K C -0.161 176.395 176.600 -0.074 0.000 1.018 16 K CA -0.716 55.533 56.287 -0.065 0.000 0.874 16 K CB 1.257 33.724 32.500 -0.055 0.000 1.098 16 K HN 0.425 nan 8.250 nan 0.000 0.458 17 V N 0.549 120.401 119.914 -0.104 0.000 2.769 17 V HA 0.686 4.806 4.120 0.000 0.000 0.312 17 V C -0.761 175.244 176.094 -0.148 0.000 1.058 17 V CA -0.441 61.786 62.300 -0.121 0.000 0.952 17 V CB 1.901 33.635 31.823 -0.148 0.000 1.019 17 V HN 0.734 nan 8.190 nan 0.000 0.445 18 T N 5.240 119.709 114.554 -0.141 0.000 2.965 18 T HA 0.541 4.891 4.350 0.000 0.000 0.306 18 T C -0.610 173.997 174.700 -0.154 0.000 0.991 18 T CA -0.213 61.796 62.100 -0.150 0.000 1.001 18 T CB 0.787 69.598 68.868 -0.095 0.000 0.984 18 T HN 0.689 nan 8.240 nan 0.000 0.446 19 L N 2.838 123.914 121.223 -0.244 0.000 2.257 19 L HA 0.619 4.959 4.340 0.000 0.000 0.290 19 L C 0.588 177.436 176.870 -0.036 0.000 1.044 19 L CA -0.562 54.158 54.840 -0.201 0.000 0.810 19 L CB 1.383 43.157 42.059 -0.476 0.000 1.193 19 L HN 0.523 nan 8.230 nan 0.000 0.425 20 S N 2.599 118.365 115.700 0.109 0.000 2.593 20 S HA 0.599 5.069 4.470 0.000 0.000 0.297 20 S C -0.886 173.910 174.600 0.328 0.000 1.112 20 S CA -0.487 57.832 58.200 0.198 0.000 1.043 20 S CB 1.590 64.862 63.200 0.120 0.000 1.054 20 S HN 0.727 nan 8.310 nan 0.000 0.516 21 c N 3.730 122.533 118.600 0.337 0.000 2.481 21 c HA 0.685 5.255 4.570 0.000 0.000 0.324 21 c C -1.123 173.114 174.090 0.245 0.000 1.170 21 c CA -0.463 56.030 56.329 0.273 0.000 1.361 21 c CB 0.291 42.906 42.510 0.173 0.000 1.977 21 c HN 1.099 nan 8.230 nan 0.000 0.459 22 H N 3.376 122.506 119.070 0.100 0.000 2.469 22 H HA 0.613 5.169 4.556 0.000 0.000 0.342 22 H C -0.625 174.726 175.328 0.038 0.000 1.115 22 H CA 0.153 56.242 56.048 0.068 0.000 1.204 22 H CB 1.342 31.139 29.762 0.059 0.000 1.492 22 H HN 0.817 nan 8.280 nan 0.000 0.499 23 Q N 3.318 122.790 119.800 -0.546 0.000 2.356 23 Q HA 0.292 4.632 4.340 0.000 0.000 0.270 23 Q C -0.687 175.022 176.000 -0.484 0.000 1.058 23 Q CA -0.635 54.938 55.803 -0.383 0.000 0.802 23 Q CB 1.984 30.582 28.738 -0.233 0.000 1.303 23 Q HN 0.875 nan 8.270 nan 0.000 0.444 24 T N 1.689 116.058 114.554 -0.307 0.000 2.969 24 T HA 0.062 4.412 4.350 0.000 0.000 0.250 24 T C 1.040 175.590 174.700 -0.249 0.000 1.021 24 T CA -0.054 61.913 62.100 -0.222 0.000 1.003 24 T CB 0.178 68.984 68.868 -0.103 0.000 1.040 24 T HN 0.543 nan 8.240 nan 0.000 0.492 25 N N 2.868 121.339 118.700 -0.380 0.000 2.417 25 N HA -0.133 4.607 4.740 0.000 0.000 0.187 25 N C 0.589 175.796 175.510 -0.505 0.000 1.027 25 N CA 0.555 53.250 53.050 -0.592 0.000 0.891 25 N CB -0.442 37.339 38.487 -1.178 0.000 0.956 25 N HN 0.487 nan 8.380 nan 0.000 0.442 26 N N 0.671 119.175 118.700 -0.327 0.000 2.726 26 N HA -0.203 4.537 4.740 0.000 0.000 0.253 26 N C -1.356 174.177 175.510 0.038 0.000 1.059 26 N CA 0.525 53.499 53.050 -0.126 0.000 0.701 26 N CB -1.451 36.997 38.487 -0.066 0.000 0.899 26 N HN 0.544 nan 8.380 nan 0.000 0.548 27 H N -0.515 118.508 119.070 -0.078 0.000 2.616 27 H HA 0.219 4.775 4.556 0.000 0.000 0.353 27 H C 0.400 175.714 175.328 -0.024 0.000 1.170 27 H CA -1.074 54.955 56.048 -0.033 0.000 1.212 27 H CB 1.267 31.012 29.762 -0.029 0.000 1.653 27 H HN 0.120 nan 8.280 nan 0.000 0.537 28 D N 0.841 121.338 120.400 0.163 0.000 2.216 28 D HA -0.067 4.573 4.640 0.000 0.000 0.208 28 D C -0.224 176.016 176.300 -0.100 0.000 0.960 28 D CA 1.151 55.162 54.000 0.019 0.000 0.861 28 D CB 0.301 41.129 40.800 0.045 0.000 0.985 28 D HN 0.363 nan 8.370 nan 0.000 0.493 29 Y N 0.555 120.831 120.300 -0.040 0.000 2.350 29 Y HA 0.391 4.941 4.550 0.000 0.000 0.340 29 Y C 0.547 176.306 175.900 -0.235 0.000 1.006 29 Y CA -0.105 57.903 58.100 -0.153 0.000 1.166 29 Y CB 0.740 39.164 38.460 -0.059 0.000 1.168 29 Y HN -0.330 nan 8.280 nan 0.000 0.502 30 M N 4.265 123.618 119.600 -0.412 0.000 2.326 30 M HA 0.456 4.936 4.480 0.000 0.000 0.306 30 M C -1.531 174.489 176.300 -0.465 0.000 1.054 30 M CA -0.693 54.394 55.300 -0.354 0.000 0.922 30 M CB 1.942 34.276 32.600 -0.444 0.000 1.632 30 M HN 0.524 nan 8.290 nan 0.000 0.436 31 Y N -0.183 120.170 120.300 0.089 0.000 2.659 31 Y HA 0.600 5.150 4.550 0.000 0.000 0.333 31 Y C -1.197 174.825 175.900 0.203 0.000 1.064 31 Y CA -1.017 57.242 58.100 0.265 0.000 1.141 31 Y CB 1.378 39.985 38.460 0.245 0.000 1.316 31 Y HN 0.637 nan 8.280 nan 0.000 0.509 32 W N 1.025 122.625 121.300 0.501 0.000 2.756 32 W HA 0.557 5.217 4.660 0.000 0.000 0.333 32 W C -1.804 174.809 176.519 0.157 0.000 1.025 32 W CA -0.441 57.109 57.345 0.341 0.000 1.246 32 W CB 1.241 30.801 29.460 0.167 0.000 1.358 32 W HN 0.328 nan 8.180 nan 0.000 0.444 33 Y N 2.459 123.116 120.300 0.595 0.000 2.524 33 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 33 Y C 0.247 176.330 175.900 0.306 0.000 1.012 33 Y CA -1.438 56.896 58.100 0.389 0.000 1.068 33 Y CB 1.900 40.589 38.460 0.382 0.000 1.249 33 Y HN 0.328 nan 8.280 nan 0.000 0.468 34 R N 1.947 122.583 120.500 0.228 0.000 2.514 34 R HA 0.564 4.904 4.340 0.000 0.000 0.301 34 R C -1.328 174.976 176.300 0.005 0.000 0.962 34 R CA -0.927 55.101 56.100 -0.121 0.000 0.882 34 R CB 1.904 31.988 30.300 -0.361 0.000 1.143 34 R HN 0.759 nan 8.270 nan 0.000 0.452 35 Q N 2.508 122.282 119.800 -0.042 0.000 2.316 35 Q HA 0.314 4.654 4.340 0.000 0.000 0.264 35 Q C -1.713 174.276 176.000 -0.017 0.000 0.987 35 Q CA -0.722 55.118 55.803 0.062 0.000 0.852 35 Q CB 1.787 30.667 28.738 0.237 0.000 1.287 35 Q HN 0.838 nan 8.270 nan 0.000 0.448 36 D N 1.550 121.968 120.400 0.030 0.000 2.931 36 D HA 0.158 4.798 4.640 0.000 0.000 0.215 36 D C -1.141 175.200 176.300 0.068 0.000 1.297 36 D CA -0.546 53.473 54.000 0.031 0.000 0.892 36 D CB 1.294 42.109 40.800 0.024 0.000 1.642 36 D HN 0.299 nan 8.370 nan 0.000 0.560 37 T N 1.157 115.737 114.554 0.043 0.000 2.849 37 T HA 0.389 4.739 4.350 0.000 0.000 0.289 37 T C 1.530 176.256 174.700 0.042 0.000 1.010 37 T CA 1.084 63.204 62.100 0.033 0.000 1.161 37 T CB 0.426 69.305 68.868 0.019 0.000 0.989 37 T HN 1.052 nan 8.240 nan 0.000 0.523 38 G N 2.073 110.878 108.800 0.008 0.000 2.159 38 G HA2 -0.201 3.759 3.960 0.000 0.000 0.227 38 G HA3 -0.201 3.759 3.960 0.000 0.000 0.227 38 G C 0.346 175.140 174.900 -0.177 0.000 0.986 38 G CA 0.119 45.184 45.100 -0.059 0.000 0.651 38 G HN 0.813 nan 8.290 nan 0.000 0.523 39 H N -1.106 117.969 119.070 0.008 0.000 3.770 39 H HA 0.299 4.855 4.556 0.000 0.000 0.264 39 H C 1.845 177.184 175.328 0.018 0.000 1.164 39 H CA 1.048 57.106 56.048 0.016 0.000 1.158 39 H CB 0.695 30.471 29.762 0.023 0.000 1.653 39 H HN 1.315 nan 8.280 nan 0.000 0.795 40 G N 1.963 110.820 108.800 0.096 0.000 2.622 40 G HA2 -0.336 3.624 3.960 0.000 0.000 0.307 40 G HA3 -0.336 3.624 3.960 0.000 0.000 0.307 40 G C -0.140 174.809 174.900 0.083 0.000 1.226 40 G CA 0.483 45.614 45.100 0.051 0.000 0.997 40 G HN 0.170 nan 8.290 nan 0.000 0.551 41 L N 0.858 122.132 121.223 0.086 0.000 2.325 41 L HA 0.666 5.006 4.340 0.000 0.000 0.281 41 L C 0.569 177.618 176.870 0.297 0.000 1.004 41 L CA -0.511 54.433 54.840 0.173 0.000 0.823 41 L CB 1.923 44.012 42.059 0.051 0.000 1.236 41 L HN 0.518 nan 8.230 nan 0.000 0.415 42 R N 2.559 123.242 120.500 0.305 0.000 2.637 42 R HA 0.559 4.899 4.340 0.000 0.000 0.291 42 R C -1.148 175.236 176.300 0.139 0.000 0.963 42 R CA -1.104 55.125 56.100 0.216 0.000 0.901 42 R CB 2.455 32.806 30.300 0.085 0.000 1.160 42 R HN 0.321 nan 8.270 nan 0.000 0.457 43 L N 3.735 124.929 121.223 -0.048 0.000 2.319 43 L HA 0.243 4.583 4.340 0.000 0.000 0.280 43 L C 0.451 177.227 176.870 -0.157 0.000 1.099 43 L CA 0.538 55.165 54.840 -0.355 0.000 0.828 43 L CB 0.691 42.519 42.059 -0.385 0.000 1.150 43 L HN 0.727 nan 8.230 nan 0.000 0.442 44 I N 2.795 123.284 120.570 -0.133 0.000 2.512 44 I HA 0.119 4.289 4.170 0.000 0.000 0.247 44 I C 0.062 175.985 176.117 -0.324 0.000 1.094 44 I CA 0.068 61.236 61.300 -0.220 0.000 1.427 44 I CB 0.025 37.854 38.000 -0.286 0.000 1.149 44 I HN 0.616 nan 8.210 nan 0.000 0.438 45 H N -1.699 117.494 119.070 0.205 0.000 3.017 45 H HA 0.498 5.054 4.556 0.000 0.000 0.346 45 H C -1.537 174.098 175.328 0.513 0.000 1.286 45 H CA -0.610 55.620 56.048 0.305 0.000 1.120 45 H CB 2.176 32.096 29.762 0.263 0.000 1.860 45 H HN 0.059 nan 8.280 nan 0.000 0.542 46 Y N -1.211 119.339 120.300 0.417 0.000 2.609 46 Y HA 0.733 5.283 4.550 0.000 0.000 0.336 46 Y C -1.384 174.475 175.900 -0.070 0.000 1.129 46 Y CA -0.914 57.257 58.100 0.118 0.000 1.040 46 Y CB 1.771 40.239 38.460 0.014 0.000 1.310 46 Y HN 0.591 nan 8.280 nan 0.000 0.460 47 S N 1.385 116.851 115.700 -0.390 0.000 2.536 47 S HA 0.469 4.939 4.470 0.000 0.000 0.271 47 S C -1.144 173.182 174.600 -0.457 0.000 1.134 47 S CA -0.289 57.620 58.200 -0.485 0.000 0.897 47 S CB 0.716 63.497 63.200 -0.697 0.000 1.094 47 S HN 1.079 nan 8.310 nan 0.000 0.473 48 Y N 2.734 122.686 120.300 -0.580 0.000 2.426 48 Y HA 0.584 5.134 4.550 0.000 0.000 0.249 48 Y C -0.073 175.508 175.900 -0.532 0.000 1.103 48 Y CA -0.148 57.422 58.100 -0.884 0.000 1.256 48 Y CB -0.352 37.370 38.460 -1.229 0.000 1.208 48 Y HN 0.441 nan 8.280 nan 0.000 0.519 49 V N -1.602 117.778 119.914 -0.890 0.000 2.823 49 V HA 0.854 4.974 4.120 0.000 0.000 0.312 49 V C 1.074 176.924 176.094 -0.408 0.000 1.072 49 V CA -0.799 61.143 62.300 -0.597 0.000 0.937 49 V CB 1.307 32.730 31.823 -0.667 0.000 1.013 49 V HN 0.140 nan 8.190 nan 0.000 0.430 50 A N 0.895 123.558 122.820 -0.261 0.000 2.285 50 A HA -0.077 4.243 4.320 0.000 0.000 0.214 50 A C 1.142 178.638 177.584 -0.146 0.000 1.188 50 A CA 1.909 53.841 52.037 -0.174 0.000 0.707 50 A CB -0.589 18.342 19.000 -0.116 0.000 0.771 50 A HN 0.956 nan 8.150 nan 0.000 0.488 51 D N -2.046 118.243 120.400 -0.184 0.000 2.516 51 D HA 0.179 4.819 4.640 0.000 0.000 0.241 51 D C -0.224 175.989 176.300 -0.145 0.000 1.246 51 D CA 0.241 54.162 54.000 -0.132 0.000 0.808 51 D CB 0.669 41.405 40.800 -0.106 0.000 1.147 51 D HN 0.269 nan 8.370 nan 0.000 0.527 52 S N -0.536 115.028 115.700 -0.226 0.000 2.715 52 S HA 0.785 5.255 4.470 0.000 0.000 0.307 52 S C 0.018 174.493 174.600 -0.209 0.000 1.119 52 S CA -0.500 57.572 58.200 -0.213 0.000 0.937 52 S CB 2.361 65.397 63.200 -0.272 0.000 1.150 52 S HN 0.182 nan 8.310 nan 0.000 0.521 53 T N -0.915 113.548 114.554 -0.151 0.000 2.816 53 T HA 0.797 5.147 4.350 0.000 0.000 0.299 53 T C -1.601 173.015 174.700 -0.139 0.000 1.230 53 T CA -0.767 61.267 62.100 -0.110 0.000 1.007 53 T CB 2.051 70.927 68.868 0.014 0.000 1.289 53 T HN 0.446 nan 8.240 nan 0.000 0.508 54 E N 0.240 120.323 120.200 -0.196 0.000 2.343 54 E HA 0.434 4.784 4.350 0.000 0.000 0.278 54 E C -1.293 175.320 176.600 0.022 0.000 0.910 54 E CA -0.871 55.390 56.400 -0.231 0.000 0.757 54 E CB 1.784 31.055 29.700 -0.715 0.000 1.218 54 E HN 0.781 nan 8.360 nan 0.000 0.435 55 K N 1.432 121.914 120.400 0.136 0.000 2.237 55 K HA 0.643 4.964 4.320 0.000 0.000 0.270 55 K C 0.536 177.220 176.600 0.139 0.000 1.015 55 K CA -0.521 55.824 56.287 0.096 0.000 0.949 55 K CB 1.378 33.919 32.500 0.070 0.000 0.976 55 K HN 0.476 nan 8.250 nan 0.000 0.472 56 G N 1.198 110.013 108.800 0.025 0.000 3.182 56 G HA2 -0.002 3.958 3.960 0.000 0.000 0.167 56 G HA3 -0.002 3.958 3.960 0.000 0.000 0.167 56 G C 0.022 174.939 174.900 0.028 0.000 1.537 56 G CA -0.221 44.929 45.100 0.084 0.000 1.046 56 G HN 0.676 nan 8.290 nan 0.000 0.580 57 D N 0.019 120.422 120.400 0.004 0.000 2.240 57 D HA 0.000 4.640 4.640 0.000 0.000 0.206 57 D C 1.356 177.658 176.300 0.003 0.000 0.963 57 D CA 0.827 54.836 54.000 0.015 0.000 0.863 57 D CB 0.395 41.212 40.800 0.027 0.000 0.973 57 D HN 0.415 nan 8.370 nan 0.000 0.501 58 I N -2.110 118.445 120.570 -0.024 0.000 2.948 58 I HA 0.283 4.453 4.170 0.000 0.000 0.308 58 I C -2.383 173.737 176.117 0.006 0.000 1.478 58 I CA -1.568 59.735 61.300 0.006 0.000 0.843 58 I CB 1.895 39.906 38.000 0.019 0.000 2.100 58 I HN -0.334 nan 8.210 nan 0.000 0.625 59 P HA 0.025 nan 4.420 nan 0.000 0.236 59 P C -0.199 177.226 177.300 0.208 0.000 1.177 59 P CA 0.353 63.385 63.100 -0.113 0.000 0.773 59 P CB -0.030 31.489 31.700 -0.302 0.000 0.878 60 D N 0.986 121.485 120.400 0.165 0.000 2.389 60 D HA 0.331 4.971 4.640 0.000 0.000 0.263 60 D C 1.470 177.830 176.300 0.100 0.000 1.255 60 D CA 1.339 55.414 54.000 0.125 0.000 0.914 60 D CB -0.635 40.209 40.800 0.073 0.000 1.116 60 D HN 0.181 nan 8.370 nan 0.000 0.502 61 G N 1.337 110.142 108.800 0.008 0.000 2.148 61 G HA2 -0.212 3.748 3.960 0.000 0.000 0.203 61 G HA3 -0.212 3.748 3.960 0.000 0.000 0.203 61 G C -0.486 174.153 174.900 -0.435 0.000 0.993 61 G CA -0.589 44.356 45.100 -0.258 0.000 0.661 61 G HN 0.439 nan 8.290 nan 0.000 0.518 62 Y N -0.648 119.691 120.300 0.065 0.000 2.588 62 Y HA 0.780 5.330 4.550 0.000 0.000 0.343 62 Y C 0.025 175.969 175.900 0.073 0.000 1.065 62 Y CA -1.284 56.850 58.100 0.057 0.000 1.038 62 Y CB 1.650 40.170 38.460 0.101 0.000 1.297 62 Y HN -0.081 nan 8.280 nan 0.000 0.467 63 K N 1.185 121.612 120.400 0.045 0.000 2.426 63 K HA 0.900 5.221 4.320 0.000 0.000 0.251 63 K C -1.194 175.210 176.600 -0.327 0.000 0.941 63 K CA -0.884 55.293 56.287 -0.183 0.000 0.808 63 K CB 2.716 35.146 32.500 -0.116 0.000 1.265 63 K HN 0.792 nan 8.250 nan 0.000 0.432 64 A N 0.615 123.164 122.820 -0.452 0.000 2.384 64 A HA 0.746 5.066 4.320 0.000 0.000 0.312 64 A C -0.959 176.545 177.584 -0.133 0.000 1.113 64 A CA -0.639 51.193 52.037 -0.341 0.000 0.779 64 A CB 1.735 20.538 19.000 -0.328 0.000 1.307 64 A HN 0.500 nan 8.150 nan 0.000 0.436 65 S N -0.303 115.370 115.700 -0.045 0.000 2.619 65 S HA 0.572 5.042 4.470 0.000 0.000 0.280 65 S C -0.939 173.804 174.600 0.238 0.000 1.150 65 S CA -0.544 57.695 58.200 0.065 0.000 0.978 65 S CB 1.098 64.301 63.200 0.004 0.000 1.041 65 S HN 0.743 nan 8.310 nan 0.000 0.485 66 R N 5.671 126.301 120.500 0.217 0.000 3.050 66 R HA 0.436 4.776 4.340 0.000 0.000 0.275 66 R C -1.673 174.663 176.300 0.059 0.000 1.373 66 R CA -2.189 54.025 56.100 0.190 0.000 1.612 66 R CB 0.475 30.785 30.300 0.016 0.000 1.218 66 R HN 0.461 nan 8.270 nan 0.000 0.621 67 P HA -0.160 nan 4.420 nan 0.000 0.215 67 P C -0.196 177.112 177.300 0.013 0.000 1.153 67 P CA 1.176 64.294 63.100 0.031 0.000 0.853 67 P CB 0.380 32.106 31.700 0.043 0.000 0.788 68 S N -0.955 114.760 115.700 0.026 0.000 2.874 68 S HA 0.360 4.830 4.470 0.000 0.000 0.318 68 S C 0.750 175.336 174.600 -0.023 0.000 1.109 68 S CA -0.502 57.701 58.200 0.004 0.000 0.878 68 S CB 1.010 64.228 63.200 0.030 0.000 1.307 68 S HN 0.058 nan 8.310 nan 0.000 0.592 69 Q N 0.016 119.793 119.800 -0.039 0.000 2.280 69 Q HA 0.284 4.624 4.340 0.000 0.000 0.201 69 Q C 0.747 176.703 176.000 -0.074 0.000 0.890 69 Q CA 0.407 56.166 55.803 -0.074 0.000 0.947 69 Q CB 0.014 28.708 28.738 -0.074 0.000 1.081 69 Q HN 0.751 nan 8.270 nan 0.000 0.502 70 E N -0.892 119.279 120.200 -0.048 0.000 2.606 70 E HA 0.172 4.522 4.350 0.000 0.000 0.224 70 E C -0.495 176.087 176.600 -0.031 0.000 0.930 70 E CA -0.171 56.163 56.400 -0.111 0.000 1.125 70 E CB 0.210 29.796 29.700 -0.189 0.000 1.123 70 E HN 0.162 nan 8.360 nan 0.000 0.522 71 N N 0.923 119.677 118.700 0.090 0.000 2.407 71 N HA 0.301 5.042 4.740 0.000 0.000 0.277 71 N C -1.934 173.738 175.510 0.271 0.000 0.995 71 N CA -0.405 52.762 53.050 0.195 0.000 0.903 71 N CB 1.368 39.974 38.487 0.197 0.000 1.218 71 N HN -0.024 nan 8.380 nan 0.000 0.487 72 F N 1.599 121.614 119.950 0.108 0.000 2.496 72 F HA 0.392 4.919 4.527 0.000 0.000 0.341 72 F C -0.434 175.577 175.800 0.351 0.000 1.134 72 F CA -0.871 57.225 58.000 0.160 0.000 0.968 72 F CB 1.070 40.118 39.000 0.080 0.000 1.205 72 F HN 0.119 nan 8.300 nan 0.000 0.436 73 S N 5.750 121.505 115.700 0.092 0.000 2.489 73 S HA 0.660 5.130 4.470 0.000 0.000 0.291 73 S C -1.235 173.177 174.600 -0.314 0.000 1.151 73 S CA -0.518 57.663 58.200 -0.030 0.000 1.082 73 S CB 1.510 64.699 63.200 -0.018 0.000 1.019 73 S HN 0.595 nan 8.310 nan 0.000 0.492 74 L N 4.686 125.625 121.223 -0.473 0.000 2.298 74 L HA 0.670 5.010 4.340 0.000 0.000 0.284 74 L C -1.608 174.990 176.870 -0.453 0.000 1.013 74 L CA -0.257 54.136 54.840 -0.746 0.000 0.824 74 L CB 0.620 41.727 42.059 -1.587 0.000 1.221 74 L HN 0.488 nan 8.230 nan 0.000 0.418 75 I N 5.845 126.240 120.570 -0.292 0.000 2.474 75 I HA 0.429 4.599 4.170 0.000 0.000 0.294 75 I C -0.986 175.044 176.117 -0.146 0.000 1.005 75 I CA -0.416 60.764 61.300 -0.201 0.000 1.113 75 I CB 1.802 39.712 38.000 -0.149 0.000 1.289 75 I HN 0.331 nan 8.210 nan 0.000 0.436 76 L N 6.076 127.199 121.223 -0.167 0.000 2.337 76 L HA 0.418 4.758 4.340 0.000 0.000 0.269 76 L C 1.303 178.086 176.870 -0.146 0.000 1.018 76 L CA -0.086 54.644 54.840 -0.183 0.000 0.876 76 L CB 0.812 42.734 42.059 -0.228 0.000 1.236 76 L HN 0.479 nan 8.230 nan 0.000 0.436 77 E N 2.611 122.737 120.200 -0.123 0.000 2.118 77 E HA -0.045 4.305 4.350 0.000 0.000 0.195 77 E C 0.071 176.620 176.600 -0.086 0.000 0.992 77 E CA 1.302 57.647 56.400 -0.092 0.000 0.804 77 E CB 0.116 29.771 29.700 -0.076 0.000 0.741 77 E HN 0.420 nan 8.360 nan 0.000 0.458 78 L N 0.218 121.380 121.223 -0.102 0.000 2.518 78 L HA 0.402 4.742 4.340 0.000 0.000 0.262 78 L C -0.386 176.423 176.870 -0.101 0.000 0.982 78 L CA -0.819 53.971 54.840 -0.084 0.000 0.873 78 L CB 1.819 43.837 42.059 -0.068 0.000 1.198 78 L HN -0.184 nan 8.230 nan 0.000 0.427 79 A N 2.041 124.809 122.820 -0.086 0.000 2.555 79 A HA 0.423 4.743 4.320 0.000 0.000 0.233 79 A C 0.352 177.898 177.584 -0.064 0.000 1.060 79 A CA 0.470 52.458 52.037 -0.082 0.000 0.759 79 A CB 0.560 19.528 19.000 -0.053 0.000 0.995 79 A HN 0.622 nan 8.150 nan 0.000 0.506 80 S N 0.800 116.464 115.700 -0.061 0.000 2.549 80 S HA 0.496 4.966 4.470 0.000 0.000 0.280 80 S C 0.771 175.366 174.600 -0.008 0.000 1.109 80 S CA -0.742 57.435 58.200 -0.038 0.000 0.905 80 S CB 0.836 63.999 63.200 -0.061 0.000 1.081 80 S HN 0.602 nan 8.310 nan 0.000 0.477 81 L N 2.931 124.159 121.223 0.009 0.000 2.191 81 L HA -0.040 4.300 4.340 0.000 0.000 0.212 81 L C 2.454 179.343 176.870 0.031 0.000 1.103 81 L CA 1.542 56.398 54.840 0.027 0.000 0.769 81 L CB -0.657 41.422 42.059 0.034 0.000 0.908 81 L HN 0.844 nan 8.230 nan 0.000 0.438 82 S N -1.451 114.262 115.700 0.022 0.000 2.603 82 S HA -0.071 4.400 4.470 0.000 0.000 0.220 82 S C 1.481 176.111 174.600 0.051 0.000 0.967 82 S CA 0.132 58.350 58.200 0.030 0.000 0.920 82 S CB -0.037 63.175 63.200 0.020 0.000 0.773 82 S HN 0.508 nan 8.310 nan 0.000 0.529 83 Q N 1.029 120.862 119.800 0.055 0.000 2.280 83 Q HA 0.166 4.506 4.340 0.000 0.000 0.201 83 Q C -0.445 175.668 176.000 0.187 0.000 0.890 83 Q CA -0.010 55.874 55.803 0.134 0.000 0.947 83 Q CB 0.405 29.171 28.738 0.047 0.000 1.081 83 Q HN 0.398 nan 8.270 nan 0.000 0.502 84 T N 1.764 116.379 114.554 0.101 0.000 2.769 84 T HA 0.437 4.787 4.350 0.000 0.000 0.293 84 T C -0.178 174.551 174.700 0.048 0.000 0.931 84 T CA 0.056 62.203 62.100 0.079 0.000 1.139 84 T CB 0.671 69.561 68.868 0.038 0.000 0.881 84 T HN 0.326 nan 8.240 nan 0.000 0.532 85 A N 3.287 126.132 122.820 0.042 0.000 2.457 85 A HA 0.672 4.992 4.320 0.000 0.000 0.305 85 A C -1.577 175.900 177.584 -0.178 0.000 1.110 85 A CA -0.763 51.201 52.037 -0.121 0.000 0.616 85 A CB 0.758 19.589 19.000 -0.283 0.000 1.371 85 A HN 0.534 nan 8.150 nan 0.000 0.525 86 V N 0.746 120.469 119.914 -0.318 0.000 2.384 86 V HA 0.525 4.646 4.120 0.000 0.000 0.287 86 V C -1.448 174.352 176.094 -0.490 0.000 1.020 86 V CA -0.297 61.804 62.300 -0.331 0.000 0.850 86 V CB 0.775 32.411 31.823 -0.313 0.000 0.987 86 V HN 0.637 nan 8.190 nan 0.000 0.436 87 Y N 4.392 124.554 120.300 -0.230 0.000 2.328 87 Y HA 0.654 5.204 4.550 0.000 0.000 0.337 87 Y C -0.317 175.611 175.900 0.047 0.000 1.008 87 Y CA -0.689 57.416 58.100 0.008 0.000 1.129 87 Y CB 1.249 39.717 38.460 0.012 0.000 1.185 87 Y HN 0.502 nan 8.280 nan 0.000 0.476 88 F N 2.245 122.550 119.950 0.591 0.000 2.469 88 F HA 0.506 5.033 4.527 0.000 0.000 0.332 88 F C -0.036 176.000 175.800 0.394 0.000 1.103 88 F CA -1.092 57.201 58.000 0.488 0.000 0.979 88 F CB 1.250 40.497 39.000 0.412 0.000 1.137 88 F HN 0.460 nan 8.300 nan 0.000 0.463 89 c N 3.461 122.163 118.600 0.170 0.000 2.376 89 c HA 0.974 5.544 4.570 0.000 0.000 0.335 89 c C -0.233 173.819 174.090 -0.064 0.000 1.229 89 c CA -0.061 55.988 56.329 -0.467 0.000 1.867 89 c CB -0.335 41.553 42.510 -1.036 0.000 2.319 89 c HN 1.009 nan 8.230 nan 0.000 0.515 90 A N 3.541 126.307 122.820 -0.089 0.000 2.564 90 A HA 0.981 5.301 4.320 0.000 0.000 0.288 90 A C -0.554 177.079 177.584 0.081 0.000 1.164 90 A CA 0.070 52.014 52.037 -0.155 0.000 0.712 90 A CB 1.485 20.024 19.000 -0.769 0.000 1.303 90 A HN 1.921 nan 8.150 nan 0.000 0.418 91 S N -0.939 114.840 115.700 0.132 0.000 2.607 91 S HA 0.878 5.348 4.470 0.000 0.000 0.273 91 S C -1.102 173.716 174.600 0.362 0.000 1.148 91 S CA -0.558 57.819 58.200 0.296 0.000 0.833 91 S CB 1.184 64.529 63.200 0.242 0.000 1.130 91 S HN 0.918 nan 8.310 nan 0.000 0.470 92 I N 0.958 121.719 120.570 0.320 0.000 2.827 92 I HA 0.356 4.526 4.170 0.000 0.000 0.298 92 I C -1.318 174.631 176.117 -0.280 0.000 1.235 92 I CA -0.639 60.687 61.300 0.043 0.000 1.021 92 I CB 2.260 40.304 38.000 0.073 0.000 1.259 92 I HN 0.784 nan 8.210 nan 0.000 0.427 93 D N 3.053 123.093 120.400 -0.600 0.000 2.312 93 D HA 0.062 4.702 4.640 0.000 0.000 0.252 93 D C 1.194 177.374 176.300 -0.200 0.000 1.150 93 D CA 0.072 53.769 54.000 -0.505 0.000 0.870 93 D CB 1.550 42.069 40.800 -0.468 0.000 1.153 93 D HN 0.677 nan 8.370 nan 0.000 0.457 94 S N 2.376 118.061 115.700 -0.025 0.000 2.423 94 S HA -0.184 4.287 4.470 0.000 0.000 0.238 94 S C 1.531 176.084 174.600 -0.078 0.000 1.028 94 S CA 0.991 59.193 58.200 0.004 0.000 1.000 94 S CB -0.051 63.300 63.200 0.251 0.000 0.797 94 S HN 0.365 nan 8.310 nan 0.000 0.487 95 S N 0.841 116.501 115.700 -0.068 0.000 2.575 95 S HA 0.447 4.917 4.470 0.000 0.000 0.215 95 S C 1.024 175.576 174.600 -0.081 0.000 0.966 95 S CA 0.062 58.227 58.200 -0.060 0.000 0.911 95 S CB 0.346 63.526 63.200 -0.033 0.000 0.780 95 S HN 0.794 nan 8.310 nan 0.000 0.514 96 G N 2.051 110.781 108.800 -0.117 0.000 3.122 96 G HA2 0.502 4.462 3.960 0.000 0.000 0.180 96 G HA3 0.502 4.462 3.960 0.000 0.000 0.180 96 G C -0.296 174.526 174.900 -0.129 0.000 1.279 96 G CA -0.528 44.511 45.100 -0.102 0.000 0.987 96 G HN 0.366 nan 8.290 nan 0.000 0.589 97 N N -1.787 116.850 118.700 -0.104 0.000 2.170 97 N HA 0.112 4.852 4.740 0.000 0.000 0.230 97 N C -0.630 174.819 175.510 -0.102 0.000 1.402 97 N CA -0.231 52.746 53.050 -0.122 0.000 0.830 97 N CB 0.215 38.634 38.487 -0.113 0.000 1.259 97 N HN 0.300 nan 8.380 nan 0.000 0.532 98 T N 1.450 115.969 114.554 -0.057 0.000 2.794 98 T HA 0.494 4.845 4.350 0.000 0.000 0.280 98 T C 0.007 174.686 174.700 -0.036 0.000 0.987 98 T CA -0.453 61.608 62.100 -0.065 0.000 0.993 98 T CB 1.441 70.289 68.868 -0.034 0.000 0.939 98 T HN 0.102 nan 8.240 nan 0.000 0.449 99 L N 3.132 124.256 121.223 -0.165 0.000 2.375 99 L HA 0.449 4.789 4.340 0.000 0.000 0.271 99 L C -0.959 175.743 176.870 -0.280 0.000 1.107 99 L CA -0.701 54.008 54.840 -0.218 0.000 0.806 99 L CB 0.619 42.394 42.059 -0.472 0.000 1.146 99 L HN 0.653 nan 8.230 nan 0.000 0.447 100 Y N 2.229 122.419 120.300 -0.183 0.000 2.426 100 Y HA 0.388 4.938 4.550 0.000 0.000 0.325 100 Y C -0.285 175.555 175.900 -0.101 0.000 0.989 100 Y CA -0.611 57.468 58.100 -0.035 0.000 1.284 100 Y CB 0.859 39.346 38.460 0.045 0.000 1.104 100 Y HN 0.252 nan 8.280 nan 0.000 0.481 101 F N 0.782 120.760 119.950 0.047 0.000 2.362 101 F HA 0.699 5.226 4.527 0.000 0.000 0.311 101 F C 1.230 177.094 175.800 0.105 0.000 1.161 101 F CA -0.347 57.682 58.000 0.047 0.000 1.085 101 F CB 0.585 39.531 39.000 -0.090 0.000 1.311 101 F HN 0.473 nan 8.300 nan 0.000 0.524 102 G N -0.379 108.661 108.800 0.401 0.000 2.671 102 G HA2 0.306 4.266 3.960 0.000 0.000 0.275 102 G HA3 0.306 4.266 3.960 0.000 0.000 0.275 102 G C 0.198 175.317 174.900 0.365 0.000 1.368 102 G CA -0.454 44.828 45.100 0.305 0.000 1.044 102 G HN 0.647 nan 8.290 nan 0.000 0.543 103 E N -0.882 119.491 120.200 0.288 0.000 2.152 103 E HA 0.265 4.615 4.350 0.000 0.000 0.192 103 E C 1.125 177.936 176.600 0.352 0.000 0.983 103 E CA 0.869 57.439 56.400 0.283 0.000 0.818 103 E CB 0.063 29.877 29.700 0.190 0.000 0.758 103 E HN 0.864 nan 8.360 nan 0.000 0.467 104 G N -0.134 108.800 108.800 0.224 0.000 2.484 104 G HA2 -0.084 3.876 3.960 0.000 0.000 0.685 104 G HA3 -0.084 3.876 3.960 0.000 0.000 0.685 104 G C -0.751 174.079 174.900 -0.118 0.000 1.294 104 G CA -0.601 44.374 45.100 -0.208 0.000 0.879 104 G HN 0.002 nan 8.290 nan 0.000 0.646 105 S N 0.305 115.910 115.700 -0.160 0.000 2.664 105 S HA 0.462 4.932 4.470 0.000 0.000 0.262 105 S C 0.316 174.856 174.600 -0.100 0.000 1.229 105 S CA -0.680 57.481 58.200 -0.065 0.000 1.151 105 S CB 1.226 64.457 63.200 0.051 0.000 1.054 105 S HN 0.783 nan 8.310 nan 0.000 0.483 106 R N 2.375 122.744 120.500 -0.219 0.000 2.537 106 R HA 0.390 4.730 4.340 0.000 0.000 0.280 106 R C -0.935 175.266 176.300 -0.164 0.000 1.058 106 R CA -0.246 55.699 56.100 -0.259 0.000 1.057 106 R CB 0.283 30.250 30.300 -0.556 0.000 0.973 106 R HN 0.447 nan 8.270 nan 0.000 0.438 107 L N 6.378 127.570 121.223 -0.052 0.000 2.404 107 L HA 0.486 4.826 4.340 0.000 0.000 0.272 107 L C -1.452 175.414 176.870 -0.007 0.000 0.980 107 L CA -0.305 54.526 54.840 -0.015 0.000 0.836 107 L CB 1.626 43.715 42.059 0.050 0.000 1.238 107 L HN 0.597 nan 8.230 nan 0.000 0.408 108 I N 5.500 126.053 120.570 -0.029 0.000 2.404 108 I HA 0.493 4.663 4.170 0.000 0.000 0.293 108 I C -0.715 175.408 176.117 0.010 0.000 0.992 108 I CA -1.002 60.289 61.300 -0.014 0.000 1.149 108 I CB 2.033 40.012 38.000 -0.034 0.000 1.315 108 I HN 0.259 nan 8.210 nan 0.000 0.446 109 V N 6.955 126.885 119.914 0.026 0.000 2.334 109 V HA 0.313 4.433 4.120 0.000 0.000 0.281 109 V C 0.161 176.293 176.094 0.064 0.000 1.016 109 V CA -0.642 61.680 62.300 0.036 0.000 0.832 109 V CB 1.524 33.363 31.823 0.026 0.000 0.999 109 V HN 0.539 nan 8.190 nan 0.000 0.439 110 V N 1.973 121.941 119.914 0.091 0.000 2.966 110 V HA 0.568 4.688 4.120 0.000 0.000 0.317 110 V C 0.872 177.037 176.094 0.118 0.000 1.070 110 V CA -0.374 62.011 62.300 0.142 0.000 1.008 110 V CB 1.647 33.603 31.823 0.221 0.000 1.070 110 V HN 0.750 nan 8.190 nan 0.000 0.457 111 E N 0.636 120.913 120.200 0.127 0.000 2.021 111 E HA 0.017 4.367 4.350 0.000 0.000 0.189 111 E C -0.368 176.285 176.600 0.088 0.000 0.980 111 E CA 1.240 57.695 56.400 0.092 0.000 0.803 111 E CB 0.115 29.866 29.700 0.084 0.000 0.766 111 E HN 0.843 nan 8.360 nan 0.000 0.449 112 D N 0.482 120.945 120.400 0.106 0.000 2.481 112 D HA 0.156 4.796 4.640 0.000 0.000 0.246 112 D C 0.770 177.148 176.300 0.131 0.000 1.109 112 D CA -0.176 53.879 54.000 0.092 0.000 0.845 112 D CB 1.998 42.836 40.800 0.062 0.000 1.160 112 D HN 0.002 nan 8.370 nan 0.000 0.534 113 L N 1.070 122.375 121.223 0.136 0.000 2.447 113 L HA -0.195 4.145 4.340 0.000 0.000 0.225 113 L C 1.700 178.684 176.870 0.189 0.000 1.148 113 L CA 1.025 55.978 54.840 0.189 0.000 0.808 113 L CB -0.299 41.880 42.059 0.200 0.000 0.928 113 L HN 0.037 nan 8.230 nan 0.000 0.448 114 K N 0.154 120.623 120.400 0.115 0.000 2.555 114 K HA -0.050 4.270 4.320 0.000 0.000 0.193 114 K C 1.185 177.837 176.600 0.087 0.000 1.032 114 K CA 0.638 56.968 56.287 0.072 0.000 1.004 114 K CB -0.290 32.220 32.500 0.017 0.000 0.804 114 K HN 0.441 nan 8.250 nan 0.000 0.496 115 N N -0.808 117.950 118.700 0.096 0.000 2.254 115 N HA 0.041 4.781 4.740 0.000 0.000 0.190 115 N C -0.657 174.865 175.510 0.019 0.000 1.107 115 N CA -0.230 52.797 53.050 -0.038 0.000 0.869 115 N CB 0.832 39.221 38.487 -0.164 0.000 0.983 115 N HN -0.152 nan 8.380 nan 0.000 0.487 116 V N 1.652 121.757 119.914 0.318 0.000 2.686 116 V HA 0.226 4.346 4.120 0.000 0.000 0.295 116 V C -0.535 175.733 176.094 0.291 0.000 1.055 116 V CA 0.415 63.026 62.300 0.518 0.000 1.050 116 V CB 0.360 32.419 31.823 0.394 0.000 0.984 116 V HN 0.038 nan 8.190 nan 0.000 0.482 117 F N 4.484 124.660 119.950 0.376 0.000 2.665 117 F HA 0.502 5.029 4.527 0.000 0.000 0.308 117 F C -2.500 173.223 175.800 -0.128 0.000 1.112 117 F CA -1.509 56.579 58.000 0.148 0.000 0.972 117 F CB 2.901 41.976 39.000 0.125 0.000 1.295 117 F HN 0.311 nan 8.300 nan 0.000 0.440 118 P HA 0.309 nan 4.420 nan 0.000 0.278 118 P C -2.877 174.205 177.300 -0.363 0.000 1.258 118 P CA -1.653 60.926 63.100 -0.869 0.000 0.811 118 P CB 1.223 32.631 31.700 -0.486 0.000 1.063 119 P HA 0.281 nan 4.420 nan 0.000 0.277 119 P C -0.834 176.445 177.300 -0.034 0.000 1.271 119 P CA -0.002 63.068 63.100 -0.051 0.000 0.795 119 P CB 0.648 32.236 31.700 -0.187 0.000 1.101 120 E N -0.217 120.008 120.200 0.042 0.000 2.265 120 E HA 0.402 4.752 4.350 0.000 0.000 0.262 120 E C -1.443 175.175 176.600 0.030 0.000 0.889 120 E CA -0.710 55.703 56.400 0.022 0.000 0.789 120 E CB 1.148 30.873 29.700 0.042 0.000 1.221 120 E HN 0.064 nan 8.360 nan 0.000 0.414 121 V N 2.383 122.288 119.914 -0.014 0.000 2.612 121 V HA 0.946 5.066 4.120 0.000 0.000 0.301 121 V C -0.074 175.999 176.094 -0.035 0.000 1.046 121 V CA -0.494 61.791 62.300 -0.024 0.000 0.946 121 V CB 1.413 33.188 31.823 -0.079 0.000 1.003 121 V HN 0.795 nan 8.190 nan 0.000 0.459 122 A N 3.321 126.124 122.820 -0.029 0.000 2.549 122 A HA 0.860 5.180 4.320 0.000 0.000 0.297 122 A C -1.374 176.101 177.584 -0.182 0.000 1.061 122 A CA -0.524 51.431 52.037 -0.137 0.000 0.690 122 A CB 2.045 20.950 19.000 -0.158 0.000 1.287 122 A HN 0.610 nan 8.150 nan 0.000 0.402 123 V N 1.347 121.070 119.914 -0.318 0.000 2.555 123 V HA 0.598 4.718 4.120 0.000 0.000 0.302 123 V C -1.324 174.507 176.094 -0.438 0.000 1.038 123 V CA -0.286 61.902 62.300 -0.186 0.000 0.887 123 V CB 1.378 33.178 31.823 -0.039 0.000 0.991 123 V HN 0.685 nan 8.190 nan 0.000 0.434 124 F N 2.203 122.186 119.950 0.056 0.000 2.402 124 F HA 0.466 4.993 4.527 0.000 0.000 0.355 124 F C 0.740 176.509 175.800 -0.053 0.000 1.123 124 F CA -0.716 57.294 58.000 0.015 0.000 1.021 124 F CB 1.109 40.113 39.000 0.006 0.000 1.160 124 F HN 0.474 nan 8.300 nan 0.000 0.451 125 E N 4.961 125.179 120.200 0.030 0.000 2.398 125 E HA 0.111 4.461 4.350 0.000 0.000 0.263 125 E C -2.002 174.450 176.600 -0.247 0.000 1.046 125 E CA -1.615 54.691 56.400 -0.157 0.000 0.908 125 E CB 0.102 29.847 29.700 0.076 0.000 0.963 125 E HN 0.290 nan 8.360 nan 0.000 0.431 126 P HA -0.115 nan 4.420 nan 0.000 0.270 126 P C -0.419 176.752 177.300 -0.214 0.000 1.221 126 P CA 0.022 62.849 63.100 -0.455 0.000 0.788 126 P CB 0.670 31.907 31.700 -0.772 0.000 0.904 127 S N -0.323 115.296 115.700 -0.135 0.000 2.537 127 S HA 0.072 4.542 4.470 0.000 0.000 0.275 127 S C 1.489 176.079 174.600 -0.017 0.000 1.272 127 S CA -0.593 57.578 58.200 -0.049 0.000 1.050 127 S CB 0.139 63.316 63.200 -0.039 0.000 0.961 127 S HN 0.455 nan 8.310 nan 0.000 0.496 128 E N 3.903 124.119 120.200 0.026 0.000 2.209 128 E HA -0.165 4.185 4.350 0.000 0.000 0.196 128 E C 1.855 178.480 176.600 0.041 0.000 0.993 128 E CA 1.296 57.728 56.400 0.054 0.000 0.819 128 E CB -0.344 29.393 29.700 0.062 0.000 0.745 128 E HN 0.646 nan 8.360 nan 0.000 0.477 129 A N 2.157 124.988 122.820 0.019 0.000 1.840 129 A HA -0.229 4.091 4.320 0.000 0.000 0.214 129 A C 2.200 179.809 177.584 0.042 0.000 1.198 129 A CA 1.440 53.484 52.037 0.011 0.000 0.608 129 A CB -0.594 18.391 19.000 -0.026 0.000 0.839 129 A HN 0.348 nan 8.150 nan 0.000 0.443 130 E N -0.081 120.134 120.200 0.025 0.000 2.097 130 E HA -0.225 4.125 4.350 0.000 0.000 0.196 130 E C 1.888 178.523 176.600 0.058 0.000 1.000 130 E CA 1.580 58.008 56.400 0.047 0.000 0.804 130 E CB -0.267 29.424 29.700 -0.015 0.000 0.740 130 E HN 0.670 nan 8.360 nan 0.000 0.454 131 I N 0.998 121.592 120.570 0.039 0.000 2.113 131 I HA -0.248 3.922 4.170 0.000 0.000 0.238 131 I C 2.334 178.498 176.117 0.079 0.000 1.070 131 I CA 1.459 62.794 61.300 0.059 0.000 1.332 131 I CB -0.364 37.689 38.000 0.089 0.000 1.044 131 I HN 0.130 nan 8.210 nan 0.000 0.402 132 S N -1.117 114.636 115.700 0.089 0.000 2.906 132 S HA -0.104 4.367 4.470 0.000 0.000 0.234 132 S C 1.041 175.728 174.600 0.144 0.000 0.973 132 S CA 0.529 58.785 58.200 0.094 0.000 1.036 132 S CB -0.540 62.707 63.200 0.078 0.000 0.798 132 S HN 0.605 nan 8.310 nan 0.000 0.498 133 H N 0.065 119.140 119.070 0.010 0.000 3.678 133 H HA 0.182 4.738 4.556 0.000 0.000 0.246 133 H C 1.337 176.665 175.328 -0.000 0.000 1.016 133 H CA 1.053 57.103 56.048 0.003 0.000 1.104 133 H CB 0.552 30.312 29.762 -0.003 0.000 1.449 133 H HN 0.482 nan 8.280 nan 0.000 0.606 134 T N -2.621 111.901 114.554 -0.052 0.000 3.041 134 T HA 0.152 4.502 4.350 0.000 0.000 0.276 134 T C 0.361 175.034 174.700 -0.045 0.000 0.948 134 T CA 0.142 62.176 62.100 -0.110 0.000 0.885 134 T CB 0.535 69.355 68.868 -0.080 0.000 1.175 134 T HN 0.102 nan 8.240 nan 0.000 0.529 135 Q N 0.234 120.032 119.800 -0.003 0.000 2.460 135 Q HA -0.139 4.201 4.340 0.000 0.000 0.248 135 Q C -0.572 175.444 176.000 0.027 0.000 0.847 135 Q CA 1.212 57.029 55.803 0.023 0.000 1.214 135 Q CB -1.842 26.905 28.738 0.014 0.000 1.523 135 Q HN 0.706 nan 8.270 nan 0.000 0.602 136 K N -0.601 119.803 120.400 0.007 0.000 2.318 136 K HA 0.824 5.144 4.320 0.000 0.000 0.249 136 K C -0.673 175.903 176.600 -0.040 0.000 0.942 136 K CA -0.048 56.233 56.287 -0.010 0.000 0.808 136 K CB 2.119 34.596 32.500 -0.037 0.000 1.189 136 K HN 0.115 nan 8.250 nan 0.000 0.428 137 A N 1.358 124.132 122.820 -0.078 0.000 2.343 137 A HA 0.594 4.914 4.320 0.000 0.000 0.316 137 A C -0.883 176.530 177.584 -0.286 0.000 1.104 137 A CA -0.587 51.321 52.037 -0.216 0.000 0.768 137 A CB 1.280 20.098 19.000 -0.304 0.000 1.213 137 A HN 0.544 nan 8.150 nan 0.000 0.456 138 T N 2.916 117.280 114.554 -0.316 0.000 2.792 138 T HA 0.566 4.916 4.350 0.000 0.000 0.280 138 T C -0.600 173.887 174.700 -0.356 0.000 0.990 138 T CA -0.147 61.773 62.100 -0.301 0.000 0.960 138 T CB 0.624 69.376 68.868 -0.194 0.000 0.939 138 T HN 0.392 nan 8.240 nan 0.000 0.439 139 L N 3.122 124.113 121.223 -0.386 0.000 2.331 139 L HA 0.757 5.097 4.340 0.000 0.000 0.275 139 L C -0.269 176.576 176.870 -0.042 0.000 1.022 139 L CA -0.750 53.928 54.840 -0.271 0.000 0.812 139 L CB 1.581 43.446 42.059 -0.322 0.000 1.257 139 L HN 0.350 nan 8.230 nan 0.000 0.435 140 V N 0.511 120.532 119.914 0.178 0.000 2.656 140 V HA 0.483 4.603 4.120 0.000 0.000 0.307 140 V C -0.859 175.521 176.094 0.477 0.000 1.051 140 V CA -0.677 61.803 62.300 0.299 0.000 0.893 140 V CB 2.048 33.969 31.823 0.163 0.000 0.999 140 V HN 0.898 nan 8.190 nan 0.000 0.426 141 c N 6.288 125.159 118.600 0.452 0.000 2.345 141 c HA 0.814 5.384 4.570 0.000 0.000 0.323 141 c C -0.875 173.353 174.090 0.230 0.000 1.276 141 c CA -0.461 56.027 56.329 0.265 0.000 1.543 141 c CB 0.386 42.876 42.510 -0.033 0.000 2.211 141 c HN 0.779 nan 8.230 nan 0.000 0.493 142 L N 5.393 126.772 121.223 0.259 0.000 2.333 142 L HA 0.758 5.099 4.340 0.000 0.000 0.280 142 L C 0.178 177.149 176.870 0.168 0.000 1.004 142 L CA 0.055 55.038 54.840 0.238 0.000 0.820 142 L CB 1.575 43.843 42.059 0.348 0.000 1.247 142 L HN 0.867 nan 8.230 nan 0.000 0.416 143 A N 2.550 125.476 122.820 0.177 0.000 2.291 143 A HA 0.823 5.143 4.320 0.000 0.000 0.311 143 A C -0.343 177.473 177.584 0.386 0.000 1.224 143 A CA -0.186 51.963 52.037 0.186 0.000 0.821 143 A CB 0.752 19.786 19.000 0.057 0.000 1.172 143 A HN 0.688 nan 8.150 nan 0.000 0.494 144 T N -1.367 113.385 114.554 0.330 0.000 2.883 144 T HA 0.675 5.025 4.350 0.000 0.000 0.301 144 T C 0.594 175.421 174.700 0.212 0.000 1.158 144 T CA 0.082 62.342 62.100 0.267 0.000 1.007 144 T CB 1.348 70.295 68.868 0.132 0.000 1.186 144 T HN 2.356 nan 8.240 nan 0.000 0.499 145 G N 1.081 109.910 108.800 0.048 0.000 2.136 145 G HA2 -0.133 3.827 3.960 0.000 0.000 0.242 145 G HA3 -0.133 3.827 3.960 0.000 0.000 0.242 145 G C -0.177 174.774 174.900 0.085 0.000 0.989 145 G CA 0.240 45.331 45.100 -0.014 0.000 0.682 145 G HN 1.417 nan 8.290 nan 0.000 0.522 146 F N -1.198 118.826 119.950 0.123 0.000 2.450 146 F HA 0.896 5.423 4.527 0.000 0.000 0.328 146 F C -0.242 175.844 175.800 0.476 0.000 1.068 146 F CA -2.606 55.510 58.000 0.192 0.000 1.007 146 F CB 1.173 40.235 39.000 0.103 0.000 1.251 146 F HN 0.267 nan 8.300 nan 0.000 0.492 147 Y N 1.301 121.971 120.300 0.616 0.000 2.409 147 Y HA 0.436 4.986 4.550 0.000 0.000 0.321 147 Y C -3.045 173.250 175.900 0.658 0.000 1.209 147 Y CA -2.446 56.014 58.100 0.600 0.000 1.086 147 Y CB 1.786 40.501 38.460 0.425 0.000 1.320 147 Y HN 0.437 nan 8.280 nan 0.000 0.440 148 P HA 0.029 nan 4.420 nan 0.000 0.278 148 P C -0.532 176.784 177.300 0.027 0.000 1.270 148 P CA 0.483 63.384 63.100 -0.333 0.000 0.800 148 P CB 0.574 32.156 31.700 -0.197 0.000 1.142 149 D N -2.131 118.042 120.400 -0.379 0.000 2.881 149 D HA 0.061 4.701 4.640 0.000 0.000 0.240 149 D C -0.366 175.963 176.300 0.049 0.000 1.249 149 D CA 0.087 53.775 54.000 -0.520 0.000 0.839 149 D CB -1.093 38.756 40.800 -1.585 0.000 1.042 149 D HN 0.302 nan 8.370 nan 0.000 0.475 150 H N 0.288 119.422 119.070 0.107 0.000 2.970 150 H HA 0.522 5.078 4.556 0.000 0.000 0.315 150 H C -1.071 174.335 175.328 0.130 0.000 0.992 150 H CA -1.171 54.925 56.048 0.080 0.000 1.363 150 H CB 0.726 30.484 29.762 -0.008 0.000 1.532 150 H HN 0.020 nan 8.280 nan 0.000 0.514 151 V N 1.644 121.492 119.914 -0.110 0.000 3.102 151 V HA 0.666 4.786 4.120 0.000 0.000 0.312 151 V C -0.707 175.307 176.094 -0.134 0.000 1.135 151 V CA -1.022 61.118 62.300 -0.268 0.000 1.022 151 V CB 2.529 34.082 31.823 -0.450 0.000 1.056 151 V HN 0.721 nan 8.190 nan 0.000 0.436 152 E N 2.067 122.199 120.200 -0.113 0.000 2.185 152 E HA 0.508 4.858 4.350 0.000 0.000 0.261 152 E C -1.461 175.120 176.600 -0.033 0.000 0.879 152 E CA -0.435 55.967 56.400 0.003 0.000 0.756 152 E CB 2.907 32.656 29.700 0.082 0.000 1.152 152 E HN 0.704 nan 8.360 nan 0.000 0.416 153 L N 2.898 124.113 121.223 -0.014 0.000 2.272 153 L HA 0.373 4.713 4.340 0.000 0.000 0.289 153 L C -0.383 176.463 176.870 -0.040 0.000 1.032 153 L CA -0.171 54.636 54.840 -0.056 0.000 0.810 153 L CB 0.993 43.023 42.059 -0.048 0.000 1.205 153 L HN 0.592 nan 8.230 nan 0.000 0.422 154 S N 2.489 118.142 115.700 -0.078 0.000 2.632 154 S HA 0.633 5.104 4.470 0.000 0.000 0.289 154 S C -1.527 172.961 174.600 -0.187 0.000 1.115 154 S CA -0.792 57.364 58.200 -0.074 0.000 0.889 154 S CB 1.324 64.530 63.200 0.011 0.000 1.116 154 S HN 0.516 nan 8.310 nan 0.000 0.486 155 W N 0.350 121.549 121.300 -0.167 0.000 2.606 155 W HA 0.690 5.350 4.660 0.000 0.000 0.332 155 W C -1.559 174.813 176.519 -0.246 0.000 1.052 155 W CA -0.197 57.108 57.345 -0.066 0.000 1.223 155 W CB 1.518 30.939 29.460 -0.064 0.000 1.383 155 W HN 0.677 nan 8.180 nan 0.000 0.524 156 W N 3.145 124.583 121.300 0.230 0.000 2.647 156 W HA 0.562 5.222 4.660 0.000 0.000 0.328 156 W C -1.285 175.329 176.519 0.159 0.000 1.018 156 W CA -0.921 56.512 57.345 0.147 0.000 1.245 156 W CB 1.105 30.604 29.460 0.065 0.000 1.356 156 W HN -0.137 nan 8.180 nan 0.000 0.443 157 V N 4.301 124.392 119.914 0.294 0.000 2.370 157 V HA 0.273 4.394 4.120 0.000 0.000 0.283 157 V C 0.223 176.394 176.094 0.128 0.000 1.023 157 V CA -1.139 61.254 62.300 0.154 0.000 0.857 157 V CB 1.142 33.079 31.823 0.189 0.000 0.985 157 V HN 0.681 nan 8.190 nan 0.000 0.443 158 N N 4.251 122.986 118.700 0.058 0.000 2.714 158 N HA -0.227 4.513 4.740 0.000 0.000 0.253 158 N C 1.262 176.848 175.510 0.128 0.000 1.024 158 N CA 1.395 54.487 53.050 0.070 0.000 0.726 158 N CB -1.028 37.485 38.487 0.043 0.000 0.908 158 N HN 1.507 nan 8.380 nan 0.000 0.542 159 G N -1.350 107.562 108.800 0.186 0.000 2.304 159 G HA2 -0.371 3.589 3.960 0.000 0.000 0.252 159 G HA3 -0.371 3.589 3.960 0.000 0.000 0.252 159 G C 0.126 175.260 174.900 0.391 0.000 1.014 159 G CA 1.020 46.247 45.100 0.212 0.000 0.619 159 G HN 0.520 nan 8.290 nan 0.000 0.525 160 K N 1.028 121.633 120.400 0.342 0.000 2.138 160 K HA 0.468 4.788 4.320 0.000 0.000 0.263 160 K C -0.035 176.639 176.600 0.123 0.000 0.965 160 K CA -0.589 55.875 56.287 0.295 0.000 0.868 160 K CB 1.836 34.424 32.500 0.147 0.000 1.083 160 K HN 0.345 nan 8.250 nan 0.000 0.443 161 E N 2.383 122.350 120.200 -0.387 0.000 2.313 161 E HA 0.164 4.514 4.350 0.000 0.000 0.276 161 E C -0.770 175.586 176.600 -0.406 0.000 1.031 161 E CA -0.689 55.081 56.400 -1.050 0.000 0.857 161 E CB 0.983 29.599 29.700 -1.807 0.000 1.040 161 E HN 0.358 nan 8.360 nan 0.000 0.408 162 V N 2.320 122.027 119.914 -0.345 0.000 2.667 162 V HA 0.429 4.549 4.120 0.000 0.000 0.308 162 V C -0.540 175.394 176.094 -0.266 0.000 1.048 162 V CA -0.541 61.672 62.300 -0.145 0.000 0.928 162 V CB 1.603 33.390 31.823 -0.060 0.000 1.004 162 V HN 0.833 nan 8.190 nan 0.000 0.444 163 H N 0.902 119.923 119.070 -0.082 0.000 3.078 163 H HA 0.450 5.006 4.556 0.000 0.000 0.263 163 H C 0.605 175.897 175.328 -0.061 0.000 1.177 163 H CA 0.505 56.519 56.048 -0.057 0.000 1.128 163 H CB 0.846 30.577 29.762 -0.051 0.000 1.623 163 H HN 0.736 nan 8.280 nan 0.000 0.592 164 S N 0.364 116.069 115.700 0.007 0.000 2.433 164 S HA 0.465 4.935 4.470 0.000 0.000 0.310 164 S C 0.931 175.470 174.600 -0.102 0.000 1.097 164 S CA 0.175 58.351 58.200 -0.040 0.000 1.103 164 S CB 0.324 63.494 63.200 -0.051 0.000 0.992 164 S HN 0.727 nan 8.310 nan 0.000 0.469 165 G N 2.909 111.648 108.800 -0.103 0.000 2.212 165 G HA2 -0.161 3.799 3.960 0.000 0.000 0.255 165 G HA3 -0.161 3.799 3.960 0.000 0.000 0.255 165 G C -0.291 174.482 174.900 -0.211 0.000 1.062 165 G CA 0.130 45.141 45.100 -0.149 0.000 0.815 165 G HN 0.983 nan 8.290 nan 0.000 0.497 166 V N -0.761 119.062 119.914 -0.152 0.000 2.735 166 V HA 0.782 4.902 4.120 0.000 0.000 0.310 166 V C 0.068 176.135 176.094 -0.047 0.000 1.061 166 V CA -0.617 61.590 62.300 -0.157 0.000 0.913 166 V CB 2.281 34.048 31.823 -0.092 0.000 1.005 166 V HN 0.625 nan 8.190 nan 0.000 0.428 167 C N 2.975 122.273 119.300 -0.004 0.000 2.642 167 C HA 0.754 5.214 4.460 0.000 0.000 0.344 167 C C -0.084 174.970 174.990 0.107 0.000 1.110 167 C CA -0.069 58.973 59.018 0.040 0.000 1.298 167 C CB 1.355 29.101 27.740 0.010 0.000 1.827 167 C HN 0.989 nan 8.230 nan 0.000 0.467 168 T N 3.846 118.465 114.554 0.108 0.000 2.861 168 T HA 0.330 4.680 4.350 0.000 0.000 0.287 168 T C -0.964 173.796 174.700 0.101 0.000 1.003 168 T CA -0.388 61.789 62.100 0.128 0.000 0.977 168 T CB 1.250 70.198 68.868 0.135 0.000 0.996 168 T HN 0.644 nan 8.240 nan 0.000 0.448 169 D N 3.908 124.371 120.400 0.105 0.000 2.571 169 D HA 0.031 4.672 4.640 0.000 0.000 0.231 169 D C -1.295 175.059 176.300 0.090 0.000 1.133 169 D CA -1.172 52.884 54.000 0.093 0.000 0.862 169 D CB 0.679 41.543 40.800 0.107 0.000 1.179 169 D HN 0.220 nan 8.370 nan 0.000 0.474 170 P HA -0.141 nan 4.420 nan 0.000 0.213 170 P C 0.086 177.433 177.300 0.078 0.000 1.170 170 P CA 1.490 64.630 63.100 0.067 0.000 0.902 170 P CB 0.220 31.950 31.700 0.051 0.000 0.789 171 Q N -2.082 117.766 119.800 0.081 0.000 2.421 171 Q HA 0.541 4.881 4.340 0.000 0.000 0.280 171 Q C -2.993 173.075 176.000 0.114 0.000 1.085 171 Q CA -2.516 53.339 55.803 0.087 0.000 0.807 171 Q CB 0.986 29.760 28.738 0.060 0.000 1.405 171 Q HN -0.179 nan 8.270 nan 0.000 0.419 172 P HA -0.021 nan 4.420 nan 0.000 0.271 172 P C -1.257 176.160 177.300 0.194 0.000 1.228 172 P CA -0.172 63.046 63.100 0.197 0.000 0.797 172 P CB 0.305 32.096 31.700 0.151 0.000 0.914 173 L N 0.769 122.122 121.223 0.217 0.000 2.385 173 L HA 0.353 4.693 4.340 0.000 0.000 0.273 173 L C -0.410 176.538 176.870 0.129 0.000 0.990 173 L CA -0.460 54.474 54.840 0.156 0.000 0.821 173 L CB 1.477 43.594 42.059 0.097 0.000 1.279 173 L HN 0.131 nan 8.230 nan 0.000 0.412 174 K N 3.911 124.351 120.400 0.067 0.000 2.349 174 K HA 0.123 4.443 4.320 0.000 0.000 0.288 174 K C 0.465 176.985 176.600 -0.134 0.000 1.058 174 K CA -0.062 56.144 56.287 -0.135 0.000 0.953 174 K CB 0.961 33.392 32.500 -0.114 0.000 0.997 174 K HN 0.681 nan 8.250 nan 0.000 0.477 175 E N 1.540 121.618 120.200 -0.203 0.000 2.204 175 E HA -0.141 4.209 4.350 0.000 0.000 0.194 175 E C 0.042 176.571 176.600 -0.119 0.000 0.989 175 E CA 0.923 57.239 56.400 -0.140 0.000 0.824 175 E CB 0.343 29.948 29.700 -0.157 0.000 0.756 175 E HN 0.368 nan 8.360 nan 0.000 0.477 176 Q N -0.295 119.419 119.800 -0.143 0.000 2.965 176 Q HA 0.164 4.504 4.340 0.000 0.000 0.288 176 Q C -2.150 173.798 176.000 -0.087 0.000 0.974 176 Q CA -1.678 54.062 55.803 -0.105 0.000 0.849 176 Q CB 1.259 29.929 28.738 -0.114 0.000 1.280 176 Q HN 0.042 nan 8.270 nan 0.000 0.441 177 P HA -0.225 nan 4.420 nan 0.000 0.222 177 P C 0.042 177.326 177.300 -0.026 0.000 1.159 177 P CA 1.736 64.815 63.100 -0.035 0.000 0.920 177 P CB 0.320 32.007 31.700 -0.021 0.000 0.793 178 A N -0.586 122.218 122.820 -0.027 0.000 2.774 178 A HA 0.582 4.902 4.320 0.000 0.000 0.326 178 A C -0.308 177.261 177.584 -0.026 0.000 1.478 178 A CA -0.112 51.914 52.037 -0.018 0.000 1.099 178 A CB -0.996 17.996 19.000 -0.014 0.000 1.148 178 A HN 0.170 nan 8.150 nan 0.000 0.519 179 L N 0.686 121.894 121.223 -0.026 0.000 2.947 179 L HA 0.244 4.584 4.340 0.000 0.000 0.267 179 L C 0.578 177.438 176.870 -0.017 0.000 1.004 179 L CA -0.575 54.246 54.840 -0.032 0.000 0.937 179 L CB 1.759 43.783 42.059 -0.058 0.000 1.496 179 L HN 0.598 nan 8.230 nan 0.000 0.409 180 N N 0.210 118.902 118.700 -0.014 0.000 2.178 180 N HA -0.082 4.658 4.740 0.000 0.000 0.189 180 N C 0.237 175.757 175.510 0.015 0.000 1.048 180 N CA 1.644 54.702 53.050 0.013 0.000 0.855 180 N CB 0.200 38.693 38.487 0.011 0.000 1.028 180 N HN 0.735 nan 8.380 nan 0.000 0.441 181 D N -0.432 119.936 120.400 -0.054 0.000 3.060 181 D HA 0.129 4.769 4.640 0.000 0.000 0.245 181 D C -0.388 175.784 176.300 -0.214 0.000 1.274 181 D CA -0.255 53.641 54.000 -0.175 0.000 0.864 181 D CB -0.129 40.528 40.800 -0.238 0.000 1.073 181 D HN 0.087 nan 8.370 nan 0.000 0.473 182 S N 0.488 116.107 115.700 -0.135 0.000 2.562 182 S HA 0.103 4.574 4.470 0.000 0.000 0.281 182 S C 0.582 174.993 174.600 -0.315 0.000 1.333 182 S CA -0.716 57.349 58.200 -0.225 0.000 1.052 182 S CB 0.470 63.523 63.200 -0.245 0.000 0.884 182 S HN 0.165 nan 8.310 nan 0.000 0.506 183 R N 2.053 122.363 120.500 -0.317 0.000 2.583 183 R HA 0.337 4.677 4.340 0.000 0.000 0.268 183 R C -0.871 175.070 176.300 -0.599 0.000 1.101 183 R CA -0.002 55.927 56.100 -0.285 0.000 1.180 183 R CB 0.113 30.279 30.300 -0.223 0.000 1.128 183 R HN 0.686 nan 8.270 nan 0.000 0.568 184 Y N -1.365 118.664 120.300 -0.451 0.000 2.587 184 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 184 Y C 0.117 175.504 175.900 -0.854 0.000 1.065 184 Y CA -0.839 56.856 58.100 -0.674 0.000 1.126 184 Y CB 2.060 40.012 38.460 -0.847 0.000 1.279 184 Y HN 0.656 nan 8.280 nan 0.000 0.489 185 A N 1.539 124.231 122.820 -0.213 0.000 2.515 185 A HA 0.836 5.156 4.320 0.000 0.000 0.298 185 A C -2.308 175.452 177.584 0.294 0.000 1.059 185 A CA -0.628 51.463 52.037 0.090 0.000 0.698 185 A CB 1.750 20.788 19.000 0.063 0.000 1.289 185 A HN 0.650 nan 8.150 nan 0.000 0.404 186 L N 1.329 122.801 121.223 0.415 0.000 2.482 186 L HA 0.745 5.085 4.340 0.000 0.000 0.263 186 L C -0.140 176.859 176.870 0.214 0.000 0.957 186 L CA 0.213 55.241 54.840 0.314 0.000 0.836 186 L CB 2.282 44.564 42.059 0.371 0.000 1.324 186 L HN 1.070 nan 8.230 nan 0.000 0.406 187 S N 2.377 118.175 115.700 0.163 0.000 2.648 187 S HA 0.959 5.429 4.470 0.000 0.000 0.305 187 S C -0.564 174.133 174.600 0.160 0.000 1.094 187 S CA -0.462 57.826 58.200 0.147 0.000 0.983 187 S CB 1.851 65.116 63.200 0.108 0.000 1.101 187 S HN 0.897 nan 8.310 nan 0.000 0.514 188 S N -0.159 115.668 115.700 0.212 0.000 2.547 188 S HA 0.695 5.165 4.470 0.000 0.000 0.270 188 S C -1.667 173.161 174.600 0.380 0.000 1.150 188 S CA -0.839 57.542 58.200 0.301 0.000 0.850 188 S CB 1.357 64.783 63.200 0.376 0.000 1.118 188 S HN 0.833 nan 8.310 nan 0.000 0.461 189 R N 1.058 121.707 120.500 0.249 0.000 2.750 189 R HA 0.763 5.103 4.340 0.000 0.000 0.281 189 R C -1.667 174.420 176.300 -0.354 0.000 0.972 189 R CA -0.691 55.414 56.100 0.009 0.000 0.912 189 R CB 1.922 32.198 30.300 -0.040 0.000 1.187 189 R HN 0.484 nan 8.270 nan 0.000 0.464 190 L N 1.780 122.582 121.223 -0.702 0.000 2.406 190 L HA 0.574 4.914 4.340 0.000 0.000 0.272 190 L C -1.325 175.216 176.870 -0.548 0.000 0.980 190 L CA -0.429 53.858 54.840 -0.922 0.000 0.831 190 L CB 1.621 42.590 42.059 -1.816 0.000 1.253 190 L HN 0.579 nan 8.230 nan 0.000 0.406 191 R N 4.340 124.624 120.500 -0.360 0.000 2.387 191 R HA 0.866 5.206 4.340 0.000 0.000 0.314 191 R C -1.316 174.867 176.300 -0.194 0.000 0.958 191 R CA -0.407 55.542 56.100 -0.252 0.000 0.846 191 R CB 1.537 31.730 30.300 -0.179 0.000 1.147 191 R HN 0.625 nan 8.270 nan 0.000 0.447 192 V N 1.069 120.901 119.914 -0.136 0.000 3.141 192 V HA 0.678 4.799 4.120 0.000 0.000 0.312 192 V C -0.145 175.972 176.094 0.038 0.000 1.157 192 V CA -0.729 61.546 62.300 -0.042 0.000 1.041 192 V CB 1.701 33.611 31.823 0.144 0.000 1.071 192 V HN 0.938 nan 8.190 nan 0.000 0.441 193 S N 1.434 117.187 115.700 0.088 0.000 2.576 193 S HA 0.450 4.920 4.470 0.000 0.000 0.272 193 S C 1.432 176.160 174.600 0.212 0.000 1.352 193 S CA 0.269 58.544 58.200 0.125 0.000 1.021 193 S CB 0.987 64.268 63.200 0.135 0.000 0.887 193 S HN 2.082 nan 8.310 nan 0.000 0.542 194 A N 2.211 125.128 122.820 0.163 0.000 1.940 194 A HA -0.052 4.268 4.320 0.000 0.000 0.219 194 A C 2.445 180.183 177.584 0.258 0.000 1.176 194 A CA 2.168 54.326 52.037 0.202 0.000 0.631 194 A CB -1.991 17.091 19.000 0.137 0.000 0.814 194 A HN 1.165 nan 8.150 nan 0.000 0.446 195 T N -3.249 111.435 114.554 0.216 0.000 2.737 195 T HA -0.140 4.211 4.350 0.000 0.000 0.265 195 T C 1.729 176.573 174.700 0.241 0.000 1.038 195 T CA 1.331 63.545 62.100 0.191 0.000 1.144 195 T CB -0.666 68.295 68.868 0.155 0.000 0.866 195 T HN 0.306 nan 8.240 nan 0.000 0.434 196 F N 0.514 120.568 119.950 0.174 0.000 2.287 196 F HA -0.018 4.510 4.527 0.000 0.000 0.301 196 F C 2.075 178.094 175.800 0.366 0.000 1.069 196 F CA 1.079 59.214 58.000 0.226 0.000 1.372 196 F CB -0.175 38.960 39.000 0.225 0.000 1.056 196 F HN 0.372 nan 8.300 nan 0.000 0.523 197 W N 0.594 122.056 121.300 0.271 0.000 2.683 197 W HA -0.003 4.657 4.660 0.000 0.000 0.267 197 W C 1.215 177.817 176.519 0.138 0.000 1.243 197 W CA 0.421 57.889 57.345 0.205 0.000 1.380 197 W CB -0.360 29.141 29.460 0.068 0.000 1.063 197 W HN -0.013 nan 8.180 nan 0.000 0.599 198 Q N 1.060 120.828 119.800 -0.053 0.000 2.466 198 Q HA -0.091 4.249 4.340 0.000 0.000 0.210 198 Q C -0.002 175.904 176.000 -0.156 0.000 0.961 198 Q CA 0.287 55.998 55.803 -0.152 0.000 0.953 198 Q CB -0.308 28.446 28.738 0.027 0.000 1.011 198 Q HN -0.014 nan 8.270 nan 0.000 0.516 199 N N 1.255 119.855 118.700 -0.166 0.000 2.485 199 N HA 0.086 4.826 4.740 0.000 0.000 0.243 199 N C -1.929 173.492 175.510 -0.148 0.000 0.987 199 N CA -2.328 50.638 53.050 -0.140 0.000 0.940 199 N CB 1.109 39.505 38.487 -0.152 0.000 1.122 199 N HN -0.143 nan 8.380 nan 0.000 0.509 200 P HA -0.161 nan 4.420 nan 0.000 0.224 200 P C 0.797 178.106 177.300 0.016 0.000 1.142 200 P CA 0.847 63.905 63.100 -0.071 0.000 0.778 200 P CB 0.485 32.131 31.700 -0.091 0.000 0.764 201 R N -0.128 120.363 120.500 -0.014 0.000 2.093 201 R HA 0.074 4.414 4.340 0.000 0.000 0.224 201 R C 1.016 177.369 176.300 0.088 0.000 1.101 201 R CA 0.295 56.414 56.100 0.032 0.000 0.979 201 R CB -0.949 29.333 30.300 -0.031 0.000 0.877 201 R HN 0.411 nan 8.270 nan 0.000 0.441 202 N N 1.145 119.793 118.700 -0.087 0.000 2.492 202 N HA -0.063 4.677 4.740 0.000 0.000 0.262 202 N C -0.560 174.805 175.510 -0.241 0.000 1.202 202 N CA 0.240 53.104 53.050 -0.311 0.000 0.926 202 N CB 0.387 38.472 38.487 -0.670 0.000 1.078 202 N HN 0.106 nan 8.380 nan 0.000 0.454 203 H N 2.457 121.174 119.070 -0.588 0.000 2.539 203 H HA 0.364 4.920 4.556 0.000 0.000 0.332 203 H C -1.463 173.461 175.328 -0.674 0.000 1.031 203 H CA -0.537 55.044 56.048 -0.779 0.000 1.206 203 H CB 0.351 29.579 29.762 -0.891 0.000 1.446 203 H HN 0.317 nan 8.280 nan 0.000 0.496 204 F N 4.333 123.966 119.950 -0.528 0.000 2.482 204 F HA 0.539 5.066 4.527 0.000 0.000 0.331 204 F C 0.275 175.882 175.800 -0.322 0.000 1.115 204 F CA -0.783 57.132 58.000 -0.141 0.000 0.955 204 F CB 1.521 40.625 39.000 0.173 0.000 1.136 204 F HN 0.346 nan 8.300 nan 0.000 0.452 205 R N 1.711 122.268 120.500 0.095 0.000 2.771 205 R HA 0.665 5.005 4.340 0.000 0.000 0.274 205 R C -1.919 174.375 176.300 -0.011 0.000 0.987 205 R CA -0.586 55.504 56.100 -0.017 0.000 0.908 205 R CB 2.139 32.432 30.300 -0.012 0.000 1.213 205 R HN 0.840 nan 8.270 nan 0.000 0.468 206 c N 3.815 122.277 118.600 -0.229 0.000 2.321 206 c HA 0.412 4.982 4.570 0.000 0.000 0.323 206 c C -0.420 173.500 174.090 -0.284 0.000 1.191 206 c CA -0.375 55.639 56.329 -0.525 0.000 1.455 206 c CB 0.824 42.846 42.510 -0.813 0.000 2.083 206 c HN 0.759 nan 8.230 nan 0.000 0.442 207 Q N 3.484 123.201 119.800 -0.139 0.000 2.267 207 Q HA 0.539 4.879 4.340 0.000 0.000 0.255 207 Q C -0.869 175.061 176.000 -0.116 0.000 0.923 207 Q CA -0.147 55.601 55.803 -0.091 0.000 0.925 207 Q CB 1.813 30.570 28.738 0.030 0.000 1.195 207 Q HN 0.681 nan 8.270 nan 0.000 0.417 208 V N 3.511 123.341 119.914 -0.139 0.000 2.376 208 V HA 0.144 4.264 4.120 0.000 0.000 0.287 208 V C -0.528 175.469 176.094 -0.160 0.000 1.015 208 V CA -0.785 61.420 62.300 -0.157 0.000 0.834 208 V CB 1.547 33.258 31.823 -0.186 0.000 1.001 208 V HN 0.661 nan 8.190 nan 0.000 0.428 209 Q N 4.271 123.967 119.800 -0.174 0.000 2.322 209 Q HA 0.459 4.799 4.340 0.000 0.000 0.256 209 Q C -1.292 174.486 176.000 -0.371 0.000 0.960 209 Q CA -0.041 55.596 55.803 -0.276 0.000 0.934 209 Q CB 1.032 29.602 28.738 -0.280 0.000 1.200 209 Q HN 0.605 nan 8.270 nan 0.000 0.435 210 F N 4.697 124.338 119.950 -0.516 0.000 2.469 210 F HA 0.504 5.031 4.527 0.000 0.000 0.332 210 F C -1.639 173.856 175.800 -0.508 0.000 1.103 210 F CA -0.875 56.863 58.000 -0.437 0.000 0.979 210 F CB 0.899 39.747 39.000 -0.254 0.000 1.137 210 F HN 0.530 nan 8.300 nan 0.000 0.463 211 Y N 4.864 124.577 120.300 -0.978 0.000 2.331 211 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 211 Y C 0.580 175.810 175.900 -1.117 0.000 0.976 211 Y CA -0.222 57.431 58.100 -0.744 0.000 1.137 211 Y CB 1.427 39.662 38.460 -0.375 0.000 1.172 211 Y HN 0.800 nan 8.280 nan 0.000 0.478 212 G N 1.665 110.137 108.800 -0.548 0.000 3.214 212 G HA2 0.470 4.430 3.960 0.000 0.000 0.188 212 G HA3 0.470 4.430 3.960 0.000 0.000 0.188 212 G C -1.059 173.809 174.900 -0.053 0.000 1.126 212 G CA -0.980 43.960 45.100 -0.266 0.000 0.796 212 G HN 0.314 nan 8.290 nan 0.000 0.631 213 L N 0.675 121.902 121.223 0.006 0.000 2.483 213 L HA 0.405 4.745 4.340 0.000 0.000 0.277 213 L C 1.072 177.932 176.870 -0.017 0.000 1.248 213 L CA 0.578 55.416 54.840 -0.003 0.000 0.825 213 L CB 1.095 43.133 42.059 -0.036 0.000 1.096 213 L HN 0.389 nan 8.230 nan 0.000 0.512 214 S N -0.623 115.075 115.700 -0.003 0.000 2.578 214 S HA 0.257 4.727 4.470 0.000 0.000 0.301 214 S C 0.941 175.538 174.600 -0.005 0.000 1.091 214 S CA -0.702 57.496 58.200 -0.004 0.000 1.032 214 S CB 0.985 64.187 63.200 0.003 0.000 1.064 214 S HN 0.695 nan 8.310 nan 0.000 0.508 215 E N 2.543 122.738 120.200 -0.008 0.000 2.219 215 E HA -0.209 4.141 4.350 0.000 0.000 0.198 215 E C 0.110 176.716 176.600 0.010 0.000 0.998 215 E CA 1.210 57.606 56.400 -0.005 0.000 0.818 215 E CB -0.535 29.161 29.700 -0.007 0.000 0.741 215 E HN 0.546 nan 8.360 nan 0.000 0.477 216 N N 1.662 120.370 118.700 0.012 0.000 2.375 216 N HA 0.051 4.791 4.740 0.000 0.000 0.220 216 N C -0.605 174.924 175.510 0.031 0.000 1.170 216 N CA 0.242 53.303 53.050 0.018 0.000 0.833 216 N CB 0.261 38.754 38.487 0.010 0.000 1.069 216 N HN 0.131 nan 8.380 nan 0.000 0.479 217 D N 0.831 121.259 120.400 0.046 0.000 2.375 217 D HA 0.070 4.710 4.640 0.000 0.000 0.247 217 D C -0.171 176.203 176.300 0.123 0.000 1.061 217 D CA -0.344 53.701 54.000 0.076 0.000 0.834 217 D CB 2.031 42.879 40.800 0.080 0.000 1.247 217 D HN 0.090 nan 8.370 nan 0.000 0.489 218 E N 2.852 123.124 120.200 0.120 0.000 2.465 218 E HA -0.019 4.332 4.350 0.000 0.000 0.260 218 E C -0.976 175.771 176.600 0.246 0.000 0.980 218 E CA 0.039 56.519 56.400 0.134 0.000 0.927 218 E CB 0.775 30.517 29.700 0.071 0.000 0.934 218 E HN 0.424 nan 8.360 nan 0.000 0.459 219 W N 5.282 126.579 121.300 -0.005 0.000 2.884 219 W HA 0.175 4.835 4.660 0.000 0.000 0.336 219 W C -1.402 175.111 176.519 -0.010 0.000 1.038 219 W CA -0.586 56.754 57.345 -0.010 0.000 1.247 219 W CB 1.596 31.050 29.460 -0.011 0.000 1.351 219 W HN 0.574 nan 8.180 nan 0.000 0.446 220 T N 2.502 116.743 114.554 -0.521 0.000 3.418 220 T HA 0.380 4.730 4.350 0.000 0.000 0.315 220 T C -0.380 174.003 174.700 -0.529 0.000 1.447 220 T CA -0.350 61.532 62.100 -0.364 0.000 1.641 220 T CB 1.280 70.029 68.868 -0.197 0.000 0.904 220 T HN 0.398 nan 8.240 nan 0.000 0.640 221 Q N 0.843 120.247 119.800 -0.660 0.000 3.323 221 Q HA 0.482 4.822 4.340 0.000 0.000 0.329 221 Q C 0.094 176.028 176.000 -0.110 0.000 0.939 221 Q CA -0.579 54.949 55.803 -0.458 0.000 0.828 221 Q CB 1.096 29.398 28.738 -0.727 0.000 1.564 221 Q HN 0.418 nan 8.270 nan 0.000 0.463 222 D N -0.508 119.892 120.400 -0.000 0.000 2.856 222 D HA 0.043 4.683 4.640 0.000 0.000 0.283 222 D C 0.072 176.466 176.300 0.157 0.000 1.051 222 D CA 0.229 54.271 54.000 0.070 0.000 0.965 222 D CB 0.648 41.472 40.800 0.041 0.000 1.201 222 D HN 0.321 nan 8.370 nan 0.000 0.474 223 R N 0.702 121.321 120.500 0.200 0.000 2.738 223 R HA 0.536 4.877 4.340 0.000 0.000 0.268 223 R C 0.120 176.586 176.300 0.276 0.000 1.062 223 R CA -0.404 55.822 56.100 0.210 0.000 1.158 223 R CB 0.384 30.804 30.300 0.201 0.000 1.046 223 R HN -0.024 nan 8.270 nan 0.000 0.493 224 A N 1.676 124.562 122.820 0.110 0.000 2.507 224 A HA 0.008 4.328 4.320 0.000 0.000 0.235 224 A C 0.035 177.432 177.584 -0.312 0.000 1.070 224 A CA -0.137 51.888 52.037 -0.020 0.000 0.768 224 A CB 0.102 19.067 19.000 -0.058 0.000 1.011 224 A HN 0.780 nan 8.150 nan 0.000 0.502 225 K N 3.190 123.214 120.400 -0.626 0.000 2.363 225 K HA 0.164 4.484 4.320 0.000 0.000 0.289 225 K C -2.005 174.165 176.600 -0.718 0.000 1.063 225 K CA -1.396 54.099 56.287 -1.320 0.000 0.967 225 K CB 0.455 32.356 32.500 -0.998 0.000 0.987 225 K HN 0.442 nan 8.250 nan 0.000 0.473 226 P HA -0.054 nan 4.420 nan 0.000 0.238 226 P C 0.010 177.279 177.300 -0.051 0.000 1.649 226 P CA -0.146 62.797 63.100 -0.261 0.000 0.960 226 P CB -0.504 31.079 31.700 -0.195 0.000 1.911 227 V N -1.327 118.521 119.914 -0.109 0.000 3.051 227 V HA 0.238 4.358 4.120 0.000 0.000 0.306 227 V C 0.628 176.755 176.094 0.054 0.000 1.083 227 V CA -0.302 61.973 62.300 -0.042 0.000 1.104 227 V CB -0.413 31.359 31.823 -0.085 0.000 1.027 227 V HN 0.112 nan 8.190 nan 0.000 0.483 228 T N 5.252 119.801 114.554 -0.007 0.000 2.792 228 T HA 0.274 4.624 4.350 0.000 0.000 0.286 228 T C 0.145 174.816 174.700 -0.048 0.000 0.970 228 T CA 0.534 62.593 62.100 -0.068 0.000 1.187 228 T CB -0.515 68.291 68.868 -0.103 0.000 0.915 228 T HN 1.031 nan 8.240 nan 0.000 0.529 229 Q N 2.903 122.696 119.800 -0.011 0.000 2.943 229 Q HA 0.701 5.041 4.340 0.000 0.000 0.328 229 Q C -1.434 174.510 176.000 -0.093 0.000 0.934 229 Q CA -1.133 54.640 55.803 -0.050 0.000 0.782 229 Q CB 1.567 30.291 28.738 -0.022 0.000 1.470 229 Q HN 0.503 nan 8.270 nan 0.000 0.503 230 I N 1.653 122.164 120.570 -0.099 0.000 2.468 230 I HA 0.375 4.545 4.170 0.000 0.000 0.285 230 I C -1.054 174.996 176.117 -0.112 0.000 1.039 230 I CA -0.973 60.254 61.300 -0.122 0.000 1.074 230 I CB 2.172 40.089 38.000 -0.139 0.000 1.228 230 I HN 0.380 nan 8.210 nan 0.000 0.436 231 V N 5.017 124.861 119.914 -0.116 0.000 2.612 231 V HA 0.702 4.822 4.120 0.000 0.000 0.301 231 V C 0.145 176.167 176.094 -0.120 0.000 1.046 231 V CA -0.323 61.911 62.300 -0.109 0.000 0.946 231 V CB 1.826 33.583 31.823 -0.110 0.000 1.003 231 V HN 0.878 nan 8.190 nan 0.000 0.459 232 S N 2.046 117.681 115.700 -0.108 0.000 2.671 232 S HA 0.975 5.445 4.470 0.000 0.000 0.277 232 S C -0.872 173.668 174.600 -0.100 0.000 1.165 232 S CA -0.261 57.867 58.200 -0.120 0.000 0.822 232 S CB 2.245 65.369 63.200 -0.127 0.000 1.150 232 S HN 1.776 nan 8.310 nan 0.000 0.479 233 A N 0.809 123.562 122.820 -0.112 0.000 2.517 233 A HA 0.763 5.084 4.320 0.000 0.000 0.297 233 A C -0.892 176.636 177.584 -0.093 0.000 1.050 233 A CA -0.811 51.171 52.037 -0.091 0.000 0.694 233 A CB 1.235 20.172 19.000 -0.105 0.000 1.277 233 A HN 0.998 nan 8.150 nan 0.000 0.400 234 E N 0.875 121.034 120.200 -0.069 0.000 2.299 234 E HA 0.877 5.227 4.350 0.000 0.000 0.260 234 E C -0.438 176.110 176.600 -0.086 0.000 0.944 234 E CA -1.087 55.228 56.400 -0.140 0.000 0.815 234 E CB 2.271 31.872 29.700 -0.165 0.000 1.252 234 E HN 1.420 nan 8.360 nan 0.000 0.418 235 A N 0.949 123.666 122.820 -0.171 0.000 2.540 235 A HA 0.473 4.793 4.320 0.000 0.000 0.297 235 A C -2.132 175.470 177.584 0.031 0.000 1.056 235 A CA -0.903 51.173 52.037 0.065 0.000 0.700 235 A CB 0.548 19.698 19.000 0.250 0.000 1.280 235 A HN 0.587 nan 8.150 nan 0.000 0.398 236 W N 1.333 122.743 121.300 0.184 0.000 2.448 236 W HA 0.560 5.221 4.660 0.000 0.000 0.339 236 W C 1.028 177.457 176.519 -0.150 0.000 1.124 236 W CA 0.285 57.688 57.345 0.097 0.000 1.262 236 W CB 1.364 30.853 29.460 0.049 0.000 1.251 236 W HN 1.087 nan 8.180 nan 0.000 0.597 237 G N 1.797 110.585 108.800 -0.020 0.000 2.484 237 G HA2 0.208 4.168 3.960 0.000 0.000 0.235 237 G HA3 0.208 4.168 3.960 0.000 0.000 0.235 237 G C -0.648 173.855 174.900 -0.662 0.000 1.282 237 G CA -0.506 44.183 45.100 -0.684 0.000 0.857 237 G HN 0.388 nan 8.290 nan 0.000 0.571 238 R N 0.999 120.865 120.500 -1.058 0.000 2.229 238 R HA 0.489 4.829 4.340 0.000 0.000 0.332 238 R C 0.519 176.648 176.300 -0.285 0.000 0.989 238 R CA -0.249 55.604 56.100 -0.412 0.000 0.842 238 R CB 1.164 31.408 30.300 -0.094 0.000 1.119 238 R HN 0.625 nan 8.270 nan 0.000 0.456 239 A N 4.507 127.235 122.820 -0.154 0.000 2.618 239 A HA 0.098 4.418 4.320 0.000 0.000 0.293 239 A C -0.422 177.141 177.584 -0.035 0.000 1.413 239 A CA 0.319 52.301 52.037 -0.091 0.000 1.074 239 A CB -0.511 18.450 19.000 -0.066 0.000 1.087 239 A HN 0.644 nan 8.150 nan 0.000 0.553 240 D N 0.000 120.392 120.400 -0.013 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 54.023 54.000 0.039 0.000 0.868 240 D CB 0.000 40.858 40.800 0.096 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683