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 3l53_1_C DATA FIRST_RESID 2 DATA SEQUENCE AELILNQRPY PRDLGKIVCV GRNYAAHAKE LNNPIPSSPI LFIKPASSAV DATA SEQUENCE PFGPVFSIPK DQGSVHHELE IAILIGKALS RASTEQVAES IAGIGLGLDL DATA SEQUENCE TLRDVQDQLK EKGHPWERAK SFDGACPLTE FVAVNLASED EWQAIGLTLE DATA SEQUENCE KNGQFQQQGS SAEXLFPILP LIAHXSEHFS LQPGDVILTG TPAGVGPLEV DATA SEQUENCE GDSLSAKLSL EDNVLLTCDG VVI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.075 0.000 1.274 2 A CA 0.000 52.078 52.037 0.068 0.000 0.836 2 A CB 0.000 19.048 19.000 0.080 0.000 0.831 3 E N 2.473 122.723 120.200 0.083 0.000 2.207 3 E HA 0.762 5.083 4.350 -0.049 0.000 0.270 3 E C -0.992 175.683 176.600 0.125 0.000 0.927 3 E CA -0.885 55.571 56.400 0.094 0.000 0.799 3 E CB 1.618 31.366 29.700 0.081 0.000 1.172 3 E HN 0.540 nan 8.360 nan 0.000 0.404 4 L N 2.307 123.618 121.223 0.147 0.000 2.395 4 L HA 0.380 4.690 4.340 -0.049 0.000 0.269 4 L C -0.062 176.933 176.870 0.208 0.000 1.133 4 L CA -0.482 54.468 54.840 0.183 0.000 0.812 4 L CB 0.463 42.584 42.059 0.103 0.000 1.125 4 L HN 0.516 nan 8.230 nan 0.000 0.452 5 I N 2.932 123.645 120.570 0.239 0.000 2.418 5 I HA 0.145 4.286 4.170 -0.049 0.000 0.287 5 I C 0.003 176.260 176.117 0.233 0.000 1.008 5 I CA -0.254 61.167 61.300 0.202 0.000 1.104 5 I CB 1.972 40.056 38.000 0.139 0.000 1.264 5 I HN 0.532 nan 8.210 nan 0.000 0.438 6 L N 5.806 127.157 121.223 0.213 0.000 2.864 6 L HA 0.371 4.681 4.340 -0.049 0.000 0.177 6 L C 0.792 177.749 176.870 0.144 0.000 1.341 6 L CA 1.029 55.987 54.840 0.197 0.000 0.892 6 L CB -0.155 42.045 42.059 0.236 0.000 1.290 6 L HN 0.479 nan 8.230 nan 0.000 0.545 7 N N 1.906 120.682 118.700 0.127 0.000 2.878 7 N HA 0.084 4.795 4.740 -0.049 0.000 0.282 7 N C -0.609 174.941 175.510 0.066 0.000 1.284 7 N CA 0.169 53.270 53.050 0.085 0.000 1.053 7 N CB -0.345 38.185 38.487 0.071 0.000 1.382 7 N HN 0.361 nan 8.380 nan 0.000 0.529 8 Q N -0.630 119.211 119.800 0.069 0.000 2.402 8 Q HA -0.315 3.995 4.340 -0.049 0.000 0.356 8 Q C -0.899 175.136 176.000 0.058 0.000 1.344 8 Q CA 1.027 56.865 55.803 0.058 0.000 1.062 8 Q CB -1.542 27.217 28.738 0.036 0.000 1.268 8 Q HN 0.525 nan 8.270 nan 0.000 0.383 9 R N -0.313 120.232 120.500 0.076 0.000 2.764 9 R HA 0.548 4.859 4.340 -0.049 0.000 0.270 9 R C -2.758 173.597 176.300 0.092 0.000 1.014 9 R CA -2.393 53.748 56.100 0.068 0.000 0.904 9 R CB 1.452 31.786 30.300 0.056 0.000 1.236 9 R HN 0.058 nan 8.270 nan 0.000 0.466 10 P HA -0.091 nan 4.420 nan 0.000 0.266 10 P C -1.283 176.088 177.300 0.117 0.000 1.195 10 P CA 0.147 63.302 63.100 0.092 0.000 0.768 10 P CB 0.250 31.982 31.700 0.053 0.000 0.838 11 Y N 5.632 125.951 120.300 0.032 0.000 2.316 11 Y HA 0.223 4.743 4.550 -0.050 0.000 0.331 11 Y C -1.308 174.595 175.900 0.005 0.000 1.083 11 Y CA -1.988 56.120 58.100 0.015 0.000 1.206 11 Y CB 0.361 38.821 38.460 0.001 0.000 1.195 11 Y HN 0.450 nan 8.280 nan 0.000 0.497 12 P HA -0.144 nan 4.420 nan 0.000 0.220 12 P C -0.327 176.816 177.300 -0.261 0.000 1.144 12 P CA 1.422 64.282 63.100 -0.399 0.000 0.800 12 P CB 0.223 31.650 31.700 -0.456 0.000 0.772 13 R N -0.192 120.172 120.500 -0.227 0.000 2.668 13 R HA 0.308 4.619 4.340 -0.049 0.000 0.279 13 R C -0.197 176.175 176.300 0.120 0.000 0.976 13 R CA -0.636 55.478 56.100 0.024 0.000 0.978 13 R CB 0.312 30.694 30.300 0.136 0.000 1.133 13 R HN -0.127 nan 8.270 nan 0.000 0.484 14 D N 1.323 121.766 120.400 0.071 0.000 2.372 14 D HA 0.046 4.656 4.640 -0.049 0.000 0.243 14 D C -0.165 176.178 176.300 0.071 0.000 1.121 14 D CA -0.369 53.671 54.000 0.067 0.000 0.898 14 D CB 0.692 41.515 40.800 0.039 0.000 1.202 14 D HN 0.192 nan 8.370 nan 0.000 0.428 15 L N 1.900 123.159 121.223 0.061 0.000 2.559 15 L HA 0.206 4.517 4.340 -0.049 0.000 0.274 15 L C 1.044 177.926 176.870 0.020 0.000 1.205 15 L CA 0.601 55.462 54.840 0.035 0.000 0.907 15 L CB 0.452 42.538 42.059 0.045 0.000 1.153 15 L HN 0.444 nan 8.230 nan 0.000 0.490 16 G N 5.269 114.070 108.800 0.002 0.000 2.618 16 G HA2 0.173 4.103 3.960 -0.049 0.000 0.222 16 G HA3 0.173 4.103 3.960 -0.049 0.000 0.222 16 G C -0.175 174.715 174.900 -0.017 0.000 1.520 16 G CA 0.352 45.449 45.100 -0.005 0.000 0.930 16 G HN 0.757 nan 8.290 nan 0.000 0.547 17 K N -1.014 119.367 120.400 -0.031 0.000 2.480 17 K HA 0.703 4.994 4.320 -0.049 0.000 0.258 17 K C -1.788 174.784 176.600 -0.047 0.000 0.990 17 K CA -0.912 55.347 56.287 -0.047 0.000 0.857 17 K CB 2.292 34.745 32.500 -0.077 0.000 1.384 17 K HN 0.152 nan 8.250 nan 0.000 0.446 18 I N 1.965 122.504 120.570 -0.052 0.000 2.420 18 I HA 0.203 4.344 4.170 -0.049 0.000 0.282 18 I C -0.969 175.093 176.117 -0.091 0.000 1.019 18 I CA -1.020 60.255 61.300 -0.041 0.000 1.130 18 I CB 1.927 39.923 38.000 -0.006 0.000 1.262 18 I HN 0.315 nan 8.210 nan 0.000 0.454 19 V N 5.104 124.956 119.914 -0.104 0.000 2.439 19 V HA 0.418 4.509 4.120 -0.049 0.000 0.282 19 V C -0.096 175.883 176.094 -0.192 0.000 1.039 19 V CA -0.412 61.793 62.300 -0.158 0.000 0.913 19 V CB 1.310 33.092 31.823 -0.068 0.000 0.983 19 V HN 0.780 nan 8.190 nan 0.000 0.460 20 C N 3.982 123.046 119.300 -0.392 0.000 2.634 20 C HA 0.733 5.164 4.460 -0.049 0.000 0.313 20 C C 0.063 174.699 174.990 -0.590 0.000 1.198 20 C CA -0.718 57.973 59.018 -0.544 0.000 1.605 20 C CB 1.664 28.814 27.740 -0.984 0.000 2.196 20 C HN 0.726 nan 8.230 nan 0.000 0.486 21 V N 2.069 121.824 119.914 -0.265 0.000 2.547 21 V HA 0.884 4.974 4.120 -0.049 0.000 0.299 21 V C 0.312 176.504 176.094 0.164 0.000 1.040 21 V CA 0.312 62.575 62.300 -0.061 0.000 0.913 21 V CB 1.809 33.666 31.823 0.058 0.000 0.992 21 V HN 1.101 nan 8.190 nan 0.000 0.449 22 G N 3.683 112.679 108.800 0.328 0.000 2.389 22 G HA2 0.577 4.507 3.960 -0.049 0.000 0.328 22 G HA3 0.577 4.507 3.960 -0.049 0.000 0.328 22 G C -0.170 174.967 174.900 0.396 0.000 1.133 22 G CA -0.778 44.612 45.100 0.483 0.000 0.891 22 G HN 0.974 nan 8.290 nan 0.000 0.485 23 R N 0.040 120.794 120.500 0.422 0.000 3.332 23 R HA -0.169 4.142 4.340 -0.049 0.000 0.263 23 R C 0.534 177.035 176.300 0.335 0.000 1.053 23 R CA 0.529 56.845 56.100 0.360 0.000 0.705 23 R CB -1.155 29.302 30.300 0.262 0.000 1.166 23 R HN 0.531 nan 8.270 nan 0.000 0.427 24 N N -0.197 118.724 118.700 0.369 0.000 2.373 24 N HA 0.023 4.734 4.740 -0.049 0.000 0.181 24 N C -0.617 174.869 175.510 -0.039 0.000 1.082 24 N CA 0.809 53.974 53.050 0.191 0.000 0.885 24 N CB 0.411 39.012 38.487 0.191 0.000 0.977 24 N HN 0.334 nan 8.380 nan 0.000 0.462 25 Y N -0.358 120.026 120.300 0.141 0.000 2.328 25 Y HA 0.481 5.003 4.550 -0.047 0.000 0.337 25 Y C 1.122 177.091 175.900 0.114 0.000 0.966 25 Y CA -0.870 57.297 58.100 0.113 0.000 1.136 25 Y CB 1.614 40.153 38.460 0.132 0.000 1.170 25 Y HN -0.084 nan 8.280 nan 0.000 0.470 26 A N 3.033 125.954 122.820 0.168 0.000 1.892 26 A HA -0.242 4.049 4.320 -0.049 0.000 0.218 26 A C 2.248 179.912 177.584 0.133 0.000 1.188 26 A CA 2.293 54.393 52.037 0.105 0.000 0.631 26 A CB -0.930 18.098 19.000 0.046 0.000 0.822 26 A HN 0.900 nan 8.150 nan 0.000 0.447 27 A N -1.548 121.375 122.820 0.172 0.000 2.067 27 A HA -0.095 4.196 4.320 -0.049 0.000 0.219 27 A C 1.951 179.644 177.584 0.181 0.000 1.158 27 A CA 2.014 54.142 52.037 0.152 0.000 0.661 27 A CB -0.690 18.401 19.000 0.152 0.000 0.801 27 A HN 0.794 nan 8.150 nan 0.000 0.452 28 H N -0.255 118.893 119.070 0.130 0.000 2.384 28 H HA 0.261 4.789 4.556 -0.048 0.000 0.300 28 H C 2.089 177.479 175.328 0.104 0.000 1.057 28 H CA 1.383 57.496 56.048 0.109 0.000 1.370 28 H CB -0.317 29.519 29.762 0.124 0.000 1.417 28 H HN 0.314 nan 8.280 nan 0.000 0.527 29 A N 1.474 124.267 122.820 -0.045 0.000 1.908 29 A HA -0.155 4.135 4.320 -0.049 0.000 0.218 29 A C 2.235 179.784 177.584 -0.057 0.000 1.181 29 A CA 1.617 53.599 52.037 -0.092 0.000 0.627 29 A CB -0.299 18.709 19.000 0.014 0.000 0.818 29 A HN 0.289 nan 8.150 nan 0.000 0.445 30 K N 0.221 120.623 120.400 0.002 0.000 2.026 30 K HA -0.178 4.113 4.320 -0.049 0.000 0.208 30 K C 1.940 178.543 176.600 0.005 0.000 1.048 30 K CA 1.675 57.969 56.287 0.012 0.000 0.929 30 K CB -0.632 31.889 32.500 0.035 0.000 0.713 30 K HN 0.909 nan 8.250 nan 0.000 0.439 31 E N 0.809 121.021 120.200 0.020 0.000 2.265 31 E HA -0.153 4.167 4.350 -0.049 0.000 0.196 31 E C 1.501 178.103 176.600 0.005 0.000 0.996 31 E CA 0.920 57.340 56.400 0.033 0.000 0.832 31 E CB -0.178 29.573 29.700 0.084 0.000 0.756 31 E HN 0.226 nan 8.360 nan 0.000 0.491 32 L N 0.792 121.986 121.223 -0.048 0.000 2.667 32 L HA 0.164 4.474 4.340 -0.049 0.000 0.232 32 L C -0.062 176.781 176.870 -0.045 0.000 1.138 32 L CA -0.309 54.498 54.840 -0.056 0.000 0.921 32 L CB -0.335 41.654 42.059 -0.117 0.000 1.180 32 L HN 0.084 nan 8.230 nan 0.000 0.487 33 N N 2.020 120.701 118.700 -0.031 0.000 2.714 33 N HA -0.164 4.547 4.740 -0.049 0.000 0.253 33 N C -0.664 174.835 175.510 -0.018 0.000 1.024 33 N CA 0.550 53.589 53.050 -0.017 0.000 0.726 33 N CB -1.004 37.477 38.487 -0.010 0.000 0.908 33 N HN 0.404 nan 8.380 nan 0.000 0.542 34 N N 0.969 119.654 118.700 -0.025 0.000 2.361 34 N HA 0.475 5.186 4.740 -0.049 0.000 0.302 34 N C -2.237 173.280 175.510 0.011 0.000 1.074 34 N CA -1.084 51.962 53.050 -0.007 0.000 0.850 34 N CB 1.452 39.930 38.487 -0.014 0.000 1.228 34 N HN 0.062 nan 8.380 nan 0.000 0.491 35 P HA 0.269 nan 4.420 nan 0.000 0.274 35 P C -0.187 177.144 177.300 0.051 0.000 1.231 35 P CA -0.183 62.938 63.100 0.035 0.000 0.790 35 P CB 1.072 32.795 31.700 0.038 0.000 0.951 36 I N 4.211 124.809 120.570 0.047 0.000 2.352 36 I HA 0.178 4.319 4.170 -0.049 0.000 0.290 36 I C -1.416 174.749 176.117 0.081 0.000 1.036 36 I CA -1.813 59.523 61.300 0.060 0.000 1.336 36 I CB 0.757 38.773 38.000 0.026 0.000 1.407 36 I HN 0.279 nan 8.210 nan 0.000 0.497 37 P HA 0.162 nan 4.420 nan 0.000 0.277 37 P C 0.212 177.628 177.300 0.193 0.000 1.240 37 P CA -0.492 62.696 63.100 0.145 0.000 0.798 37 P CB 1.320 33.118 31.700 0.164 0.000 0.979 38 S N -0.362 115.427 115.700 0.148 0.000 2.528 38 S HA 0.117 4.558 4.470 -0.049 0.000 0.219 38 S C 0.784 175.515 174.600 0.217 0.000 0.985 38 S CA 0.031 58.327 58.200 0.160 0.000 0.914 38 S CB -0.193 63.054 63.200 0.079 0.000 0.776 38 S HN 0.395 nan 8.310 nan 0.000 0.526 39 S N 2.569 118.345 115.700 0.127 0.000 2.542 39 S HA 0.632 5.073 4.470 -0.049 0.000 0.293 39 S C -2.920 171.524 174.600 -0.259 0.000 1.089 39 S CA -1.350 56.781 58.200 -0.116 0.000 0.961 39 S CB 1.581 64.718 63.200 -0.106 0.000 1.062 39 S HN 0.098 nan 8.310 nan 0.000 0.483 40 P HA 0.182 nan 4.420 nan 0.000 0.265 40 P C -0.850 176.341 177.300 -0.182 0.000 1.193 40 P CA 0.034 62.751 63.100 -0.638 0.000 0.765 40 P CB 0.196 31.479 31.700 -0.696 0.000 0.823 41 I N 3.885 124.441 120.570 -0.023 0.000 2.396 41 I HA 0.163 4.304 4.170 -0.049 0.000 0.289 41 I C 0.182 176.327 176.117 0.047 0.000 1.056 41 I CA -0.004 61.314 61.300 0.031 0.000 1.365 41 I CB 0.153 38.236 38.000 0.138 0.000 1.407 41 I HN 0.090 nan 8.210 nan 0.000 0.509 42 L N 8.072 129.302 121.223 0.012 0.000 2.356 42 L HA 0.594 4.904 4.340 -0.049 0.000 0.277 42 L C -0.734 176.177 176.870 0.068 0.000 0.996 42 L CA -0.652 54.194 54.840 0.010 0.000 0.822 42 L CB 1.356 43.461 42.059 0.076 0.000 1.256 42 L HN 0.511 nan 8.230 nan 0.000 0.413 43 F N 1.898 121.816 119.950 -0.054 0.000 2.664 43 F HA 0.820 5.317 4.527 -0.051 0.000 0.317 43 F C -1.146 174.590 175.800 -0.107 0.000 1.108 43 F CA -1.160 56.778 58.000 -0.104 0.000 0.957 43 F CB 1.462 40.425 39.000 -0.062 0.000 1.365 43 F HN 0.097 nan 8.300 nan 0.000 0.475 44 I N 1.498 122.081 120.570 0.023 0.000 2.619 44 I HA 0.396 4.536 4.170 -0.049 0.000 0.292 44 I C -1.115 175.029 176.117 0.045 0.000 1.100 44 I CA -0.869 60.369 61.300 -0.103 0.000 1.043 44 I CB 2.520 40.363 38.000 -0.262 0.000 1.239 44 I HN 0.571 nan 8.210 nan 0.000 0.420 45 K N 6.574 126.989 120.400 0.025 0.000 2.138 45 K HA 0.499 4.789 4.320 -0.049 0.000 0.263 45 K C -2.496 174.092 176.600 -0.021 0.000 0.965 45 K CA -1.528 54.772 56.287 0.022 0.000 0.868 45 K CB 1.203 33.718 32.500 0.024 0.000 1.083 45 K HN 0.253 nan 8.250 nan 0.000 0.443 46 P HA 0.025 nan 4.420 nan 0.000 0.276 46 P C -0.009 177.284 177.300 -0.013 0.000 1.252 46 P CA -0.192 62.895 63.100 -0.021 0.000 0.802 46 P CB 1.105 32.796 31.700 -0.014 0.000 1.035 47 A N 2.125 124.942 122.820 -0.004 0.000 1.927 47 A HA -0.225 4.066 4.320 -0.049 0.000 0.220 47 A C 2.152 179.744 177.584 0.014 0.000 1.185 47 A CA 2.729 54.772 52.037 0.010 0.000 0.639 47 A CB -1.960 17.048 19.000 0.013 0.000 0.820 47 A HN 0.690 nan 8.150 nan 0.000 0.451 48 S N -0.051 115.655 115.700 0.010 0.000 2.595 48 S HA -0.046 4.395 4.470 -0.049 0.000 0.235 48 S C 1.558 176.164 174.600 0.010 0.000 0.974 48 S CA 1.304 59.514 58.200 0.016 0.000 0.942 48 S CB -0.587 62.623 63.200 0.017 0.000 0.766 48 S HN 0.965 nan 8.310 nan 0.000 0.536 49 S N 0.426 116.119 115.700 -0.012 0.000 2.511 49 S HA 0.571 5.012 4.470 -0.049 0.000 0.214 49 S C 0.703 175.287 174.600 -0.027 0.000 0.997 49 S CA -0.032 58.138 58.200 -0.050 0.000 0.908 49 S CB -0.200 62.920 63.200 -0.133 0.000 0.803 49 S HN 0.701 nan 8.310 nan 0.000 0.504 50 A N 2.178 125.004 122.820 0.011 0.000 2.409 50 A HA 0.649 4.940 4.320 -0.049 0.000 0.262 50 A C 0.256 177.876 177.584 0.060 0.000 1.113 50 A CA -0.333 51.730 52.037 0.044 0.000 0.790 50 A CB 0.288 19.327 19.000 0.066 0.000 1.046 50 A HN 1.029 nan 8.150 nan 0.000 0.496 51 V N -0.387 119.574 119.914 0.079 0.000 3.158 51 V HA 0.773 4.864 4.120 -0.049 0.000 0.311 51 V C -3.033 173.129 176.094 0.112 0.000 1.181 51 V CA -2.758 59.595 62.300 0.088 0.000 1.054 51 V CB 1.442 33.320 31.823 0.092 0.000 1.085 51 V HN 0.635 nan 8.190 nan 0.000 0.446 52 P HA 0.279 nan 4.420 nan 0.000 0.275 52 P C -0.715 176.685 177.300 0.166 0.000 1.227 52 P CA -0.067 63.105 63.100 0.120 0.000 0.781 52 P CB 0.147 31.889 31.700 0.070 0.000 0.906 53 F N 3.394 123.385 119.950 0.067 0.000 2.650 53 F HA 0.300 4.801 4.527 -0.044 0.000 0.338 53 F C 1.265 177.030 175.800 -0.058 0.000 1.311 53 F CA 1.134 59.211 58.000 0.128 0.000 1.106 53 F CB -1.068 37.986 39.000 0.090 0.000 1.500 53 F HN 0.639 nan 8.300 nan 0.000 0.670 54 G N 5.307 113.962 108.800 -0.242 0.000 2.828 54 G HA2 -0.249 3.682 3.960 -0.049 0.000 0.463 54 G HA3 -0.249 3.682 3.960 -0.049 0.000 0.463 54 G C -1.657 173.158 174.900 -0.141 0.000 1.394 54 G CA -0.482 44.395 45.100 -0.371 0.000 0.862 54 G HN 0.433 nan 8.290 nan 0.000 0.540 55 P HA 0.084 nan 4.420 nan 0.000 0.228 55 P C 0.867 177.970 177.300 -0.330 0.000 1.151 55 P CA 2.032 65.022 63.100 -0.183 0.000 0.770 55 P CB -0.181 31.458 31.700 -0.102 0.000 0.786 56 V N -2.847 116.834 119.914 -0.389 0.000 3.040 56 V HA 0.778 4.869 4.120 -0.049 0.000 0.312 56 V C -1.488 174.233 176.094 -0.622 0.000 1.115 56 V CA -1.388 60.616 62.300 -0.494 0.000 0.998 56 V CB 2.094 33.800 31.823 -0.194 0.000 1.042 56 V HN -0.120 nan 8.190 nan 0.000 0.433 57 F N 0.755 120.674 119.950 -0.051 0.000 2.578 57 F HA 0.840 5.367 4.527 0.001 0.000 0.311 57 F C 0.109 175.897 175.800 -0.020 0.000 1.094 57 F CA -1.308 56.662 58.000 -0.050 0.000 0.923 57 F CB 1.444 40.381 39.000 -0.106 0.000 1.230 57 F HN 0.660 nan 8.300 nan 0.000 0.450 58 S N 3.035 118.864 115.700 0.216 0.000 2.480 58 S HA 0.747 5.188 4.470 -0.049 0.000 0.286 58 S C -0.509 174.171 174.600 0.134 0.000 1.180 58 S CA -0.697 57.587 58.200 0.140 0.000 1.075 58 S CB 0.153 63.410 63.200 0.095 0.000 0.996 58 S HN 0.699 nan 8.310 nan 0.000 0.487 59 I N 2.446 123.064 120.570 0.081 0.000 2.385 59 I HA 0.613 4.753 4.170 -0.049 0.000 0.294 59 I C -2.627 173.463 176.117 -0.045 0.000 0.988 59 I CA -2.777 58.537 61.300 0.024 0.000 1.265 59 I CB 0.983 38.982 38.000 -0.002 0.000 1.388 59 I HN 0.343 nan 8.210 nan 0.000 0.480 60 P HA 0.037 nan 4.420 nan 0.000 0.265 60 P C -1.066 176.150 177.300 -0.141 0.000 1.187 60 P CA 0.145 63.123 63.100 -0.205 0.000 0.766 60 P CB 0.300 31.731 31.700 -0.448 0.000 0.820 61 K N 2.507 122.850 120.400 -0.096 0.000 2.123 61 K HA 0.214 4.505 4.320 -0.049 0.000 0.259 61 K C 0.373 176.928 176.600 -0.074 0.000 0.960 61 K CA -0.368 55.878 56.287 -0.068 0.000 0.872 61 K CB 0.567 33.042 32.500 -0.041 0.000 1.079 61 K HN 0.530 nan 8.250 nan 0.000 0.440 62 D N 1.173 121.536 120.400 -0.063 0.000 3.041 62 D HA -0.180 4.430 4.640 -0.049 0.000 0.220 62 D C -0.087 176.171 176.300 -0.070 0.000 1.157 62 D CA 0.882 54.847 54.000 -0.057 0.000 0.876 62 D CB -0.539 40.235 40.800 -0.044 0.000 1.107 62 D HN 0.586 nan 8.370 nan 0.000 0.422 63 Q N -0.380 119.363 119.800 -0.096 0.000 2.110 63 Q HA 0.443 4.754 4.340 -0.049 0.000 0.232 63 Q C 1.067 176.999 176.000 -0.113 0.000 0.810 63 Q CA 0.327 56.064 55.803 -0.111 0.000 1.083 63 Q CB 1.651 30.296 28.738 -0.154 0.000 1.193 63 Q HN 0.431 nan 8.270 nan 0.000 0.471 64 G N 1.723 110.469 108.800 -0.089 0.000 2.587 64 G HA2 -0.258 3.672 3.960 -0.049 0.000 0.212 64 G HA3 -0.258 3.672 3.960 -0.049 0.000 0.212 64 G C -0.211 174.646 174.900 -0.073 0.000 1.327 64 G CA -0.392 44.661 45.100 -0.077 0.000 0.898 64 G HN 0.394 nan 8.290 nan 0.000 0.551 65 S N -1.159 114.508 115.700 -0.056 0.000 2.562 65 S HA 0.552 4.993 4.470 -0.049 0.000 0.281 65 S C 0.039 174.632 174.600 -0.012 0.000 1.333 65 S CA 0.031 58.229 58.200 -0.003 0.000 1.052 65 S CB 1.795 65.029 63.200 0.057 0.000 0.884 65 S HN 1.648 nan 8.310 nan 0.000 0.506 66 V N 3.828 123.765 119.914 0.039 0.000 2.409 66 V HA 0.370 4.461 4.120 -0.049 0.000 0.291 66 V C -0.090 176.089 176.094 0.141 0.000 1.020 66 V CA -0.607 61.713 62.300 0.035 0.000 0.848 66 V CB 0.904 32.709 31.823 -0.029 0.000 0.990 66 V HN 0.942 nan 8.190 nan 0.000 0.430 67 H N 4.134 123.155 119.070 -0.083 0.000 2.463 67 H HA 0.434 4.960 4.556 -0.050 0.000 0.332 67 H C -0.288 174.951 175.328 -0.148 0.000 1.127 67 H CA -0.757 55.191 56.048 -0.167 0.000 1.238 67 H CB 1.556 31.210 29.762 -0.180 0.000 1.478 67 H HN 0.818 nan 8.280 nan 0.000 0.499 68 H N 1.194 120.231 119.070 -0.055 0.000 2.652 68 H HA 0.241 4.767 4.556 -0.050 0.000 0.349 68 H C -0.802 174.484 175.328 -0.070 0.000 1.099 68 H CA -0.315 55.667 56.048 -0.109 0.000 1.417 68 H CB 1.115 30.772 29.762 -0.173 0.000 1.457 68 H HN 0.667 nan 8.280 nan 0.000 0.568 69 E N 3.513 123.746 120.200 0.056 0.000 2.621 69 E HA 0.105 4.426 4.350 -0.049 0.000 0.263 69 E C -0.941 175.673 176.600 0.024 0.000 1.033 69 E CA -0.744 55.663 56.400 0.012 0.000 0.778 69 E CB 1.766 31.467 29.700 0.003 0.000 1.426 69 E HN 0.368 nan 8.360 nan 0.000 0.394 70 L N 2.876 124.111 121.223 0.020 0.000 2.410 70 L HA 0.148 4.458 4.340 -0.049 0.000 0.273 70 L C -0.256 176.607 176.870 -0.013 0.000 1.152 70 L CA 0.880 55.734 54.840 0.023 0.000 0.855 70 L CB 0.232 42.291 42.059 -0.001 0.000 1.129 70 L HN 0.394 nan 8.230 nan 0.000 0.463 71 E N 4.695 124.918 120.200 0.039 0.000 2.340 71 E HA 0.363 4.684 4.350 -0.049 0.000 0.273 71 E C -1.033 175.610 176.600 0.073 0.000 0.891 71 E CA -0.930 55.504 56.400 0.057 0.000 0.757 71 E CB 1.928 31.684 29.700 0.094 0.000 1.231 71 E HN 0.418 nan 8.360 nan 0.000 0.439 72 I N 1.928 122.561 120.570 0.105 0.000 2.598 72 I HA 0.141 4.281 4.170 -0.049 0.000 0.284 72 I C 0.236 176.430 176.117 0.128 0.000 1.140 72 I CA 0.291 61.656 61.300 0.108 0.000 1.420 72 I CB 0.523 38.614 38.000 0.152 0.000 1.387 72 I HN 0.463 nan 8.210 nan 0.000 0.553 73 A N 7.974 130.867 122.820 0.122 0.000 2.312 73 A HA 0.814 5.105 4.320 -0.049 0.000 0.328 73 A C -0.553 177.244 177.584 0.355 0.000 1.158 73 A CA -0.531 51.636 52.037 0.217 0.000 0.821 73 A CB 0.770 19.898 19.000 0.212 0.000 1.170 73 A HN 0.528 nan 8.150 nan 0.000 0.490 74 I N 2.453 123.207 120.570 0.307 0.000 2.436 74 I HA 0.297 4.437 4.170 -0.049 0.000 0.289 74 I C -0.731 175.387 176.117 0.002 0.000 1.010 74 I CA -0.621 60.801 61.300 0.203 0.000 1.098 74 I CB 1.266 39.316 38.000 0.083 0.000 1.266 74 I HN 0.570 nan 8.210 nan 0.000 0.434 75 L N 7.344 128.417 121.223 -0.252 0.000 2.292 75 L HA 0.484 4.794 4.340 -0.049 0.000 0.284 75 L C -0.443 176.235 176.870 -0.320 0.000 1.065 75 L CA -0.039 54.431 54.840 -0.617 0.000 0.806 75 L CB 0.622 41.978 42.059 -1.171 0.000 1.175 75 L HN 0.231 nan 8.230 nan 0.000 0.431 76 I N 5.183 125.596 120.570 -0.262 0.000 2.342 76 I HA 0.311 4.452 4.170 -0.049 0.000 0.291 76 I C 1.202 177.250 176.117 -0.115 0.000 1.010 76 I CA -0.038 61.176 61.300 -0.142 0.000 1.308 76 I CB 0.745 38.689 38.000 -0.093 0.000 1.400 76 I HN 0.796 nan 8.210 nan 0.000 0.488 77 G N 6.470 115.250 108.800 -0.033 0.000 2.850 77 G HA2 0.139 4.070 3.960 -0.049 0.000 0.211 77 G HA3 0.139 4.070 3.960 -0.049 0.000 0.211 77 G C 0.551 175.500 174.900 0.081 0.000 1.124 77 G CA -0.053 45.097 45.100 0.083 0.000 0.769 77 G HN 0.478 nan 8.290 nan 0.000 0.535 78 K N 0.211 120.631 120.400 0.033 0.000 2.464 78 K HA 0.621 4.912 4.320 -0.049 0.000 0.253 78 K C -0.679 175.924 176.600 0.006 0.000 0.933 78 K CA -0.862 55.440 56.287 0.024 0.000 0.801 78 K CB 2.726 35.238 32.500 0.020 0.000 1.271 78 K HN 0.085 nan 8.250 nan 0.000 0.430 79 A N 3.044 125.867 122.820 0.005 0.000 2.540 79 A HA 0.233 4.524 4.320 -0.049 0.000 0.239 79 A C -0.422 177.156 177.584 -0.011 0.000 1.061 79 A CA 0.267 52.303 52.037 -0.002 0.000 0.758 79 A CB -0.235 18.764 19.000 -0.002 0.000 0.991 79 A HN 0.603 nan 8.150 nan 0.000 0.502 80 L N 2.255 123.468 121.223 -0.017 0.000 2.381 80 L HA 0.601 4.912 4.340 -0.049 0.000 0.274 80 L C 0.109 176.960 176.870 -0.031 0.000 0.988 80 L CA -0.196 54.628 54.840 -0.027 0.000 0.824 80 L CB 2.181 44.219 42.059 -0.035 0.000 1.263 80 L HN 0.657 nan 8.230 nan 0.000 0.410 81 S N 3.264 118.940 115.700 -0.040 0.000 2.720 81 S HA 0.462 4.903 4.470 -0.049 0.000 0.278 81 S C -0.301 174.258 174.600 -0.069 0.000 1.172 81 S CA -0.643 57.525 58.200 -0.053 0.000 1.019 81 S CB 0.613 63.789 63.200 -0.041 0.000 1.049 81 S HN 0.681 nan 8.310 nan 0.000 0.483 82 R N 1.031 121.472 120.500 -0.099 0.000 3.333 82 R HA -0.200 4.110 4.340 -0.049 0.000 0.256 82 R C 0.223 176.479 176.300 -0.073 0.000 1.010 82 R CA 0.881 56.919 56.100 -0.104 0.000 0.680 82 R CB -2.261 27.980 30.300 -0.097 0.000 1.102 82 R HN 0.685 nan 8.270 nan 0.000 0.440 83 A N 0.838 123.617 122.820 -0.067 0.000 2.286 83 A HA 0.612 4.902 4.320 -0.049 0.000 0.286 83 A C 0.755 178.312 177.584 -0.045 0.000 1.097 83 A CA 0.013 52.019 52.037 -0.051 0.000 0.821 83 A CB 0.850 19.820 19.000 -0.050 0.000 1.076 83 A HN 0.429 nan 8.150 nan 0.000 0.490 84 S N -0.199 115.480 115.700 -0.036 0.000 2.652 84 S HA 0.349 4.790 4.470 -0.049 0.000 0.270 84 S C 1.233 175.810 174.600 -0.038 0.000 1.243 84 S CA 0.197 58.379 58.200 -0.030 0.000 0.999 84 S CB 0.808 63.996 63.200 -0.020 0.000 0.973 84 S HN 1.277 nan 8.310 nan 0.000 0.544 85 T N -0.806 113.726 114.554 -0.036 0.000 2.833 85 T HA -0.128 4.193 4.350 -0.049 0.000 0.269 85 T C 1.190 175.862 174.700 -0.048 0.000 1.054 85 T CA 1.520 63.586 62.100 -0.056 0.000 1.135 85 T CB -0.730 68.110 68.868 -0.047 0.000 0.869 85 T HN 0.678 nan 8.240 nan 0.000 0.466 86 E N 1.654 121.843 120.200 -0.017 0.000 2.051 86 E HA -0.115 4.206 4.350 -0.049 0.000 0.192 86 E C 2.545 179.143 176.600 -0.003 0.000 0.991 86 E CA 1.415 57.817 56.400 0.003 0.000 0.799 86 E CB -0.463 29.244 29.700 0.012 0.000 0.748 86 E HN 0.654 nan 8.360 nan 0.000 0.449 87 Q N 0.064 119.855 119.800 -0.015 0.000 2.096 87 Q HA -0.148 4.163 4.340 -0.049 0.000 0.204 87 Q C 2.273 178.254 176.000 -0.031 0.000 0.982 87 Q CA 1.462 57.255 55.803 -0.017 0.000 0.850 87 Q CB -0.143 28.583 28.738 -0.021 0.000 0.901 87 Q HN 0.152 nan 8.270 nan 0.000 0.422 88 V N 0.880 120.758 119.914 -0.060 0.000 2.261 88 V HA -0.316 3.774 4.120 -0.049 0.000 0.246 88 V C 2.289 178.316 176.094 -0.112 0.000 1.047 88 V CA 1.880 64.119 62.300 -0.101 0.000 1.015 88 V CB -1.079 30.654 31.823 -0.150 0.000 0.642 88 V HN 0.440 nan 8.190 nan 0.000 0.446 89 A N -0.213 122.548 122.820 -0.099 0.000 1.892 89 A HA -0.312 3.979 4.320 -0.049 0.000 0.218 89 A C 2.115 179.758 177.584 0.099 0.000 1.188 89 A CA 2.243 54.285 52.037 0.010 0.000 0.631 89 A CB -0.629 18.439 19.000 0.112 0.000 0.822 89 A HN 0.649 nan 8.150 nan 0.000 0.447 90 E N -0.563 119.673 120.200 0.060 0.000 2.209 90 E HA -0.138 4.182 4.350 -0.049 0.000 0.196 90 E C 2.141 178.771 176.600 0.051 0.000 0.993 90 E CA 1.244 57.680 56.400 0.060 0.000 0.819 90 E CB -0.111 29.611 29.700 0.038 0.000 0.745 90 E HN 0.663 nan 8.360 nan 0.000 0.477 91 S N 0.032 115.747 115.700 0.025 0.000 2.458 91 S HA 0.046 4.487 4.470 -0.049 0.000 0.223 91 S C 0.854 175.464 174.600 0.017 0.000 1.019 91 S CA -0.286 57.922 58.200 0.014 0.000 0.937 91 S CB 0.044 63.236 63.200 -0.014 0.000 0.788 91 S HN 0.060 nan 8.310 nan 0.000 0.511 92 I N 2.376 122.963 120.570 0.028 0.000 2.668 92 I HA 0.064 4.204 4.170 -0.049 0.000 0.285 92 I C 1.400 177.566 176.117 0.081 0.000 1.168 92 I CA 0.080 61.408 61.300 0.048 0.000 1.424 92 I CB 0.965 39.025 38.000 0.100 0.000 1.377 92 I HN 0.341 nan 8.210 nan 0.000 0.560 93 A N 5.358 128.183 122.820 0.009 0.000 2.044 93 A HA 0.503 4.794 4.320 -0.049 0.000 0.213 93 A C 0.965 178.572 177.584 0.039 0.000 1.169 93 A CA 0.836 52.879 52.037 0.009 0.000 0.724 93 A CB 0.161 19.106 19.000 -0.091 0.000 0.840 93 A HN 0.863 nan 8.150 nan 0.000 0.463 94 G N -1.636 107.196 108.800 0.054 0.000 2.506 94 G HA2 0.495 4.426 3.960 -0.049 0.000 0.292 94 G HA3 0.495 4.426 3.960 -0.049 0.000 0.292 94 G C -2.010 173.075 174.900 0.308 0.000 1.425 94 G CA -0.424 44.776 45.100 0.166 0.000 0.788 94 G HN 0.116 nan 8.290 nan 0.000 0.490 95 I N -0.104 120.682 120.570 0.361 0.000 2.647 95 I HA 0.863 5.003 4.170 -0.049 0.000 0.295 95 I C 0.565 176.775 176.117 0.154 0.000 1.078 95 I CA 0.188 61.673 61.300 0.308 0.000 1.048 95 I CB 2.275 40.391 38.000 0.194 0.000 1.239 95 I HN 1.130 nan 8.210 nan 0.000 0.421 96 G N 4.937 113.711 108.800 -0.044 0.000 2.634 96 G HA2 0.675 4.606 3.960 -0.049 0.000 0.309 96 G HA3 0.675 4.606 3.960 -0.049 0.000 0.309 96 G C -1.988 172.751 174.900 -0.269 0.000 1.299 96 G CA -0.677 44.164 45.100 -0.433 0.000 0.798 96 G HN 0.450 nan 8.290 nan 0.000 0.490 97 L N 0.034 121.056 121.223 -0.335 0.000 2.346 97 L HA 0.776 5.087 4.340 -0.049 0.000 0.274 97 L C 0.519 177.351 176.870 -0.063 0.000 1.007 97 L CA -0.810 53.922 54.840 -0.181 0.000 0.818 97 L CB 2.311 44.204 42.059 -0.277 0.000 1.284 97 L HN 0.784 nan 8.230 nan 0.000 0.424 98 G N 2.025 110.881 108.800 0.092 0.000 2.481 98 G HA2 0.721 4.652 3.960 -0.049 0.000 0.315 98 G HA3 0.721 4.652 3.960 -0.049 0.000 0.315 98 G C -1.373 173.661 174.900 0.223 0.000 1.231 98 G CA -0.592 44.624 45.100 0.193 0.000 0.968 98 G HN 0.363 nan 8.290 nan 0.000 0.482 99 L N 1.286 122.607 121.223 0.163 0.000 2.272 99 L HA 0.282 4.592 4.340 -0.049 0.000 0.289 99 L C -0.408 176.469 176.870 0.012 0.000 1.032 99 L CA -0.761 54.094 54.840 0.024 0.000 0.810 99 L CB 1.860 43.801 42.059 -0.195 0.000 1.205 99 L HN 0.449 nan 8.230 nan 0.000 0.422 100 D N 5.000 125.428 120.400 0.045 0.000 2.619 100 D HA 0.162 4.773 4.640 -0.049 0.000 0.224 100 D C 0.025 176.354 176.300 0.048 0.000 1.133 100 D CA -0.170 53.873 54.000 0.072 0.000 1.017 100 D CB 0.069 40.958 40.800 0.149 0.000 1.077 100 D HN 0.276 nan 8.370 nan 0.000 0.503 101 L N 1.862 123.088 121.223 0.004 0.000 2.499 101 L HA 0.139 4.450 4.340 -0.049 0.000 0.273 101 L C 0.483 177.458 176.870 0.175 0.000 1.195 101 L CA 0.430 55.320 54.840 0.083 0.000 0.882 101 L CB 0.592 42.728 42.059 0.129 0.000 1.133 101 L HN 0.176 nan 8.230 nan 0.000 0.483 102 T N 4.280 118.957 114.554 0.205 0.000 2.879 102 T HA 0.362 4.683 4.350 -0.049 0.000 0.290 102 T C -0.021 174.734 174.700 0.092 0.000 0.993 102 T CA -0.586 61.611 62.100 0.161 0.000 0.975 102 T CB 1.514 70.384 68.868 0.002 0.000 0.981 102 T HN 0.327 nan 8.240 nan 0.000 0.439 103 L N 3.772 125.044 121.223 0.082 0.000 2.462 103 L HA 0.262 4.572 4.340 -0.049 0.000 0.283 103 L C 1.879 178.643 176.870 -0.177 0.000 1.166 103 L CA -0.348 54.426 54.840 -0.110 0.000 0.964 103 L CB 0.155 42.115 42.059 -0.165 0.000 1.294 103 L HN 0.550 nan 8.230 nan 0.000 0.449 104 R N 1.405 121.751 120.500 -0.257 0.000 2.075 104 R HA -0.141 4.170 4.340 -0.049 0.000 0.232 104 R C 1.513 177.638 176.300 -0.291 0.000 1.126 104 R CA 1.602 57.471 56.100 -0.384 0.000 0.963 104 R CB 0.021 29.870 30.300 -0.751 0.000 0.858 104 R HN 0.546 nan 8.270 nan 0.000 0.435 105 D N -0.396 119.875 120.400 -0.216 0.000 2.144 105 D HA -0.134 4.476 4.640 -0.049 0.000 0.199 105 D C 1.860 178.067 176.300 -0.155 0.000 0.984 105 D CA 1.421 55.324 54.000 -0.161 0.000 0.834 105 D CB -0.147 40.583 40.800 -0.117 0.000 0.955 105 D HN 0.136 nan 8.370 nan 0.000 0.465 106 V N 1.005 120.826 119.914 -0.154 0.000 2.358 106 V HA -0.231 3.860 4.120 -0.049 0.000 0.246 106 V C 2.627 178.614 176.094 -0.179 0.000 1.047 106 V CA 1.573 63.794 62.300 -0.131 0.000 1.035 106 V CB -0.555 31.207 31.823 -0.103 0.000 0.658 106 V HN 0.198 nan 8.190 nan 0.000 0.452 107 Q N -0.226 119.415 119.800 -0.264 0.000 2.119 107 Q HA -0.249 4.062 4.340 -0.049 0.000 0.201 107 Q C 1.946 177.714 176.000 -0.386 0.000 0.972 107 Q CA 1.894 57.436 55.803 -0.434 0.000 0.847 107 Q CB -0.131 28.257 28.738 -0.583 0.000 0.903 107 Q HN 0.616 nan 8.270 nan 0.000 0.433 108 D N 0.292 120.522 120.400 -0.284 0.000 2.116 108 D HA -0.201 4.409 4.640 -0.049 0.000 0.193 108 D C 2.056 178.263 176.300 -0.154 0.000 0.998 108 D CA 1.163 55.042 54.000 -0.201 0.000 0.836 108 D CB -0.142 40.562 40.800 -0.161 0.000 0.951 108 D HN 0.306 nan 8.370 nan 0.000 0.449 109 Q N 0.174 119.889 119.800 -0.141 0.000 2.050 109 Q HA -0.039 4.271 4.340 -0.049 0.000 0.202 109 Q C 2.731 178.654 176.000 -0.129 0.000 0.980 109 Q CA 0.496 56.227 55.803 -0.119 0.000 0.840 109 Q CB -0.562 28.118 28.738 -0.097 0.000 0.898 109 Q HN 0.394 nan 8.270 nan 0.000 0.424 110 L N 0.592 121.749 121.223 -0.110 0.000 2.042 110 L HA -0.226 4.084 4.340 -0.049 0.000 0.210 110 L C 2.483 179.360 176.870 0.012 0.000 1.076 110 L CA 1.373 56.197 54.840 -0.027 0.000 0.749 110 L CB -0.410 41.656 42.059 0.012 0.000 0.893 110 L HN 0.206 nan 8.230 nan 0.000 0.432 111 K N -0.154 120.227 120.400 -0.032 0.000 2.026 111 K HA -0.251 4.040 4.320 -0.049 0.000 0.208 111 K C 2.059 178.670 176.600 0.018 0.000 1.048 111 K CA 1.702 58.031 56.287 0.069 0.000 0.929 111 K CB -0.147 32.345 32.500 -0.013 0.000 0.713 111 K HN 0.321 nan 8.250 nan 0.000 0.439 112 E N 1.117 121.285 120.200 -0.052 0.000 2.077 112 E HA -0.182 4.139 4.350 -0.049 0.000 0.193 112 E C 1.114 177.664 176.600 -0.085 0.000 0.989 112 E CA 1.175 57.538 56.400 -0.060 0.000 0.800 112 E CB 0.274 29.928 29.700 -0.076 0.000 0.746 112 E HN 0.036 nan 8.360 nan 0.000 0.452 113 K N -0.341 119.951 120.400 -0.180 0.000 2.487 113 K HA 0.082 4.372 4.320 -0.049 0.000 0.192 113 K C 0.884 177.397 176.600 -0.145 0.000 1.027 113 K CA 0.726 56.839 56.287 -0.290 0.000 1.054 113 K CB 0.247 32.298 32.500 -0.749 0.000 0.824 113 K HN 0.305 nan 8.250 nan 0.000 0.510 114 G N 2.422 111.221 108.800 -0.002 0.000 2.295 114 G HA2 -0.281 3.649 3.960 -0.049 0.000 0.287 114 G HA3 -0.281 3.649 3.960 -0.049 0.000 0.287 114 G C -0.442 174.619 174.900 0.269 0.000 1.055 114 G CA 0.289 45.462 45.100 0.122 0.000 0.922 114 G HN 0.576 nan 8.290 nan 0.000 0.503 115 H N 0.112 119.245 119.070 0.106 0.000 2.525 115 H HA 0.418 4.945 4.556 -0.050 0.000 0.340 115 H C -1.846 173.583 175.328 0.168 0.000 1.168 115 H CA -1.905 54.206 56.048 0.105 0.000 1.247 115 H CB 1.571 31.384 29.762 0.084 0.000 1.568 115 H HN 0.193 nan 8.280 nan 0.000 0.536 116 P HA -0.112 nan 4.420 nan 0.000 0.272 116 P C -0.106 177.387 177.300 0.322 0.000 1.223 116 P CA -0.157 63.042 63.100 0.164 0.000 0.784 116 P CB 0.866 32.608 31.700 0.070 0.000 0.923 117 W N 0.674 121.968 121.300 -0.009 0.000 3.180 117 W HA 0.073 4.703 4.660 -0.049 0.000 0.254 117 W C 1.607 178.104 176.519 -0.036 0.000 1.318 117 W CA 0.206 57.519 57.345 -0.054 0.000 1.608 117 W CB -1.171 28.189 29.460 -0.166 0.000 1.124 117 W HN 0.474 nan 8.180 nan 0.000 0.694 118 E N 0.287 120.607 120.200 0.199 0.000 2.085 118 E HA -0.198 4.122 4.350 -0.049 0.000 0.194 118 E C 2.049 178.727 176.600 0.131 0.000 0.994 118 E CA 1.572 58.052 56.400 0.133 0.000 0.801 118 E CB -0.227 29.526 29.700 0.088 0.000 0.743 118 E HN 0.165 nan 8.360 nan 0.000 0.453 119 R N -0.201 120.374 120.500 0.124 0.000 2.170 119 R HA -0.116 4.195 4.340 -0.049 0.000 0.242 119 R C 1.937 178.340 176.300 0.172 0.000 1.145 119 R CA 1.260 57.436 56.100 0.128 0.000 0.984 119 R CB -0.208 30.142 30.300 0.083 0.000 0.869 119 R HN 0.146 nan 8.270 nan 0.000 0.455 120 A N -0.144 122.752 122.820 0.127 0.000 2.220 120 A HA 0.068 4.358 4.320 -0.049 0.000 0.211 120 A C 1.506 179.226 177.584 0.227 0.000 1.176 120 A CA 0.449 52.561 52.037 0.125 0.000 0.834 120 A CB 0.391 19.334 19.000 -0.095 0.000 0.868 120 A HN -0.005 nan 8.150 nan 0.000 0.488 121 K N -1.096 119.380 120.400 0.127 0.000 2.474 121 K HA 0.252 4.542 4.320 -0.049 0.000 0.204 121 K C 0.747 177.228 176.600 -0.198 0.000 1.220 121 K CA 0.512 56.792 56.287 -0.011 0.000 0.966 121 K CB 0.690 33.205 32.500 0.026 0.000 1.049 121 K HN 0.257 nan 8.250 nan 0.000 0.554 122 S N 1.342 116.980 115.700 -0.104 0.000 2.578 122 S HA 0.183 4.624 4.470 -0.049 0.000 0.231 122 S C 0.233 174.760 174.600 -0.122 0.000 0.994 122 S CA -0.588 57.544 58.200 -0.114 0.000 0.956 122 S CB -0.075 63.129 63.200 0.008 0.000 0.870 122 S HN 0.251 nan 8.310 nan 0.000 0.494 123 F N 1.633 121.600 119.950 0.029 0.000 2.490 123 F HA 0.396 4.888 4.527 -0.057 0.000 0.336 123 F C 0.060 175.875 175.800 0.025 0.000 1.178 123 F CA -1.362 56.650 58.000 0.021 0.000 1.301 123 F CB -0.070 38.936 39.000 0.009 0.000 1.175 123 F HN -0.124 nan 8.300 nan 0.000 0.593 124 D N 1.433 121.981 120.400 0.248 0.000 2.531 124 D HA 0.269 4.880 4.640 -0.049 0.000 0.239 124 D C 1.204 177.638 176.300 0.222 0.000 1.144 124 D CA 1.686 55.783 54.000 0.162 0.000 0.869 124 D CB 0.515 41.396 40.800 0.135 0.000 1.160 124 D HN 1.058 nan 8.370 nan 0.000 0.484 125 G N 1.808 110.663 108.800 0.092 0.000 2.143 125 G HA2 -0.291 3.640 3.960 -0.049 0.000 0.248 125 G HA3 -0.291 3.640 3.960 -0.049 0.000 0.248 125 G C 1.033 175.945 174.900 0.020 0.000 0.991 125 G CA 0.485 45.646 45.100 0.103 0.000 0.689 125 G HN 0.724 nan 8.290 nan 0.000 0.522 126 A N -1.269 121.353 122.820 -0.330 0.000 2.167 126 A HA 0.404 4.695 4.320 -0.049 0.000 0.214 126 A C 1.514 178.919 177.584 -0.297 0.000 1.151 126 A CA 1.564 53.152 52.037 -0.749 0.000 0.735 126 A CB 0.034 18.053 19.000 -1.635 0.000 0.802 126 A HN 1.365 nan 8.150 nan 0.000 0.467 127 C N 1.238 120.451 119.300 -0.145 0.000 3.335 127 C HA 0.475 4.905 4.460 -0.049 0.000 0.217 127 C C -2.901 172.107 174.990 0.031 0.000 1.330 127 C CA -2.485 56.509 59.018 -0.041 0.000 1.470 127 C CB -0.478 27.251 27.740 -0.018 0.000 1.806 127 C HN 0.224 nan 8.230 nan 0.000 0.468 128 P HA 0.222 nan 4.420 nan 0.000 0.265 128 P C -0.798 176.640 177.300 0.229 0.000 1.193 128 P CA 0.194 63.347 63.100 0.089 0.000 0.765 128 P CB 0.497 32.125 31.700 -0.120 0.000 0.823 129 L N 3.501 124.907 121.223 0.306 0.000 2.482 129 L HA 0.333 4.644 4.340 -0.049 0.000 0.269 129 L C 0.353 177.321 176.870 0.164 0.000 0.967 129 L CA -0.170 54.806 54.840 0.228 0.000 0.851 129 L CB 1.208 43.377 42.059 0.183 0.000 1.242 129 L HN 0.415 nan 8.230 nan 0.000 0.404 130 T N 0.638 115.172 114.554 -0.034 0.000 2.667 130 T HA 0.367 4.688 4.350 -0.049 0.000 0.305 130 T C 0.309 174.832 174.700 -0.295 0.000 1.022 130 T CA -0.369 61.599 62.100 -0.221 0.000 0.995 130 T CB 0.305 68.899 68.868 -0.457 0.000 1.026 130 T HN 0.667 nan 8.240 nan 0.000 0.527 131 E N -0.271 119.798 120.200 -0.218 0.000 2.371 131 E HA 0.435 4.756 4.350 -0.049 0.000 0.257 131 E C -1.103 175.315 176.600 -0.304 0.000 1.134 131 E CA -0.814 55.513 56.400 -0.122 0.000 0.919 131 E CB 0.278 29.970 29.700 -0.013 0.000 1.025 131 E HN 0.530 nan 8.360 nan 0.000 0.438 132 F N 0.413 120.353 119.950 -0.017 0.000 2.425 132 F HA 0.376 4.875 4.527 -0.047 0.000 0.331 132 F C -0.264 175.529 175.800 -0.012 0.000 1.085 132 F CA -0.964 57.021 58.000 -0.025 0.000 1.028 132 F CB 1.798 40.766 39.000 -0.054 0.000 1.177 132 F HN 0.167 nan 8.300 nan 0.000 0.487 133 V N 2.887 122.886 119.914 0.141 0.000 2.448 133 V HA 0.618 4.708 4.120 -0.049 0.000 0.295 133 V C 0.044 176.199 176.094 0.101 0.000 1.025 133 V CA -1.158 61.190 62.300 0.081 0.000 0.859 133 V CB 1.320 33.156 31.823 0.022 0.000 0.988 133 V HN 0.930 nan 8.190 nan 0.000 0.431 134 A N 5.192 128.064 122.820 0.085 0.000 2.483 134 A HA 0.605 4.896 4.320 -0.049 0.000 0.238 134 A C -0.015 177.600 177.584 0.051 0.000 1.070 134 A CA 0.027 52.111 52.037 0.079 0.000 0.770 134 A CB 0.334 19.377 19.000 0.072 0.000 1.008 134 A HN 1.349 nan 8.150 nan 0.000 0.497 135 V N -0.517 119.431 119.914 0.057 0.000 3.040 135 V HA 0.874 4.964 4.120 -0.049 0.000 0.312 135 V C -0.413 175.692 176.094 0.019 0.000 1.115 135 V CA -0.793 61.513 62.300 0.010 0.000 0.998 135 V CB 2.159 33.970 31.823 -0.020 0.000 1.042 135 V HN 0.932 nan 8.190 nan 0.000 0.433 136 N N 1.065 119.748 118.700 -0.028 0.000 3.091 136 N HA 0.306 5.017 4.740 -0.049 0.000 0.185 136 N C -1.036 174.441 175.510 -0.055 0.000 1.398 136 N CA -0.333 52.714 53.050 -0.004 0.000 0.938 136 N CB 0.088 38.582 38.487 0.012 0.000 1.605 136 N HN 0.857 nan 8.380 nan 0.000 0.597 137 L N 0.800 121.947 121.223 -0.127 0.000 2.483 137 L HA 0.237 4.547 4.340 -0.049 0.000 0.275 137 L C 1.748 178.560 176.870 -0.098 0.000 1.220 137 L CA 0.187 54.905 54.840 -0.204 0.000 0.833 137 L CB 0.554 42.328 42.059 -0.476 0.000 1.102 137 L HN 0.467 nan 8.230 nan 0.000 0.490 138 A N 1.779 124.544 122.820 -0.091 0.000 1.968 138 A HA 0.013 4.303 4.320 -0.049 0.000 0.217 138 A C 0.897 178.473 177.584 -0.013 0.000 1.169 138 A CA 1.338 53.351 52.037 -0.041 0.000 0.638 138 A CB -0.163 18.812 19.000 -0.041 0.000 0.812 138 A HN 0.771 nan 8.150 nan 0.000 0.446 139 S N -2.579 113.109 115.700 -0.020 0.000 2.570 139 S HA 0.413 4.853 4.470 -0.049 0.000 0.270 139 S C 0.075 174.715 174.600 0.067 0.000 1.149 139 S CA -0.242 57.976 58.200 0.029 0.000 0.837 139 S CB 0.984 64.197 63.200 0.022 0.000 1.124 139 S HN 0.262 nan 8.310 nan 0.000 0.465 140 E N 0.742 121.040 120.200 0.163 0.000 2.130 140 E HA -0.222 4.098 4.350 -0.049 0.000 0.196 140 E C 0.529 177.315 176.600 0.310 0.000 0.998 140 E CA 1.875 58.471 56.400 0.326 0.000 0.806 140 E CB -0.338 29.496 29.700 0.223 0.000 0.738 140 E HN 0.690 nan 8.360 nan 0.000 0.459 141 D N 0.648 121.135 120.400 0.144 0.000 2.263 141 D HA -0.125 4.485 4.640 -0.049 0.000 0.208 141 D C 1.533 177.868 176.300 0.058 0.000 0.971 141 D CA 0.584 54.646 54.000 0.103 0.000 0.867 141 D CB -0.086 40.747 40.800 0.055 0.000 0.929 141 D HN 0.056 nan 8.370 nan 0.000 0.492 142 E N -0.592 119.587 120.200 -0.034 0.000 2.331 142 E HA -0.167 4.154 4.350 -0.049 0.000 0.199 142 E C 1.368 177.834 176.600 -0.223 0.000 1.008 142 E CA 0.495 56.790 56.400 -0.175 0.000 0.843 142 E CB -0.367 29.144 29.700 -0.315 0.000 0.761 142 E HN 0.612 nan 8.360 nan 0.000 0.507 143 W N 0.675 121.987 121.300 0.019 0.000 2.800 143 W HA -0.051 4.578 4.660 -0.051 0.000 0.249 143 W C 1.720 178.253 176.519 0.023 0.000 1.294 143 W CA -0.007 57.352 57.345 0.024 0.000 1.402 143 W CB 0.342 29.816 29.460 0.024 0.000 1.126 143 W HN -0.009 nan 8.180 nan 0.000 0.652 144 Q N -0.298 119.616 119.800 0.191 0.000 2.403 144 Q HA 0.185 4.495 4.340 -0.049 0.000 0.203 144 Q C 1.477 177.522 176.000 0.076 0.000 0.932 144 Q CA 0.687 56.561 55.803 0.119 0.000 0.945 144 Q CB -0.164 28.624 28.738 0.084 0.000 1.045 144 Q HN 0.270 nan 8.270 nan 0.000 0.511 145 A N 0.223 123.072 122.820 0.047 0.000 2.465 145 A HA 0.289 4.580 4.320 -0.049 0.000 0.255 145 A C 0.505 178.098 177.584 0.015 0.000 1.274 145 A CA -0.338 51.707 52.037 0.013 0.000 0.920 145 A CB 0.103 19.084 19.000 -0.030 0.000 1.033 145 A HN 0.193 nan 8.150 nan 0.000 0.516 146 I N 1.193 121.794 120.570 0.052 0.000 2.352 146 I HA 0.401 4.541 4.170 -0.049 0.000 0.290 146 I C 0.888 177.053 176.117 0.081 0.000 1.036 146 I CA -0.282 61.055 61.300 0.061 0.000 1.336 146 I CB 1.308 39.372 38.000 0.106 0.000 1.407 146 I HN 0.211 nan 8.210 nan 0.000 0.497 147 G N 6.544 115.376 108.800 0.054 0.000 2.434 147 G HA2 0.740 4.671 3.960 -0.049 0.000 0.330 147 G HA3 0.740 4.671 3.960 -0.049 0.000 0.330 147 G C -1.050 173.872 174.900 0.037 0.000 1.155 147 G CA -0.436 44.698 45.100 0.056 0.000 0.917 147 G HN 0.513 nan 8.290 nan 0.000 0.493 148 L N -0.920 120.319 121.223 0.027 0.000 2.472 148 L HA 0.898 5.208 4.340 -0.049 0.000 0.260 148 L C -0.235 176.608 176.870 -0.045 0.000 0.963 148 L CA -0.979 53.851 54.840 -0.017 0.000 0.829 148 L CB 1.645 43.692 42.059 -0.020 0.000 1.348 148 L HN 0.736 nan 8.230 nan 0.000 0.408 149 T N 0.623 115.132 114.554 -0.075 0.000 2.909 149 T HA 0.835 5.155 4.350 -0.049 0.000 0.299 149 T C -1.217 173.387 174.700 -0.161 0.000 1.073 149 T CA -0.608 61.412 62.100 -0.134 0.000 0.999 149 T CB 1.767 70.587 68.868 -0.080 0.000 1.098 149 T HN 0.908 nan 8.240 nan 0.000 0.477 150 L N 1.112 122.176 121.223 -0.265 0.000 2.386 150 L HA 0.702 5.012 4.340 -0.049 0.000 0.271 150 L C -0.807 175.892 176.870 -0.286 0.000 0.993 150 L CA -0.388 54.316 54.840 -0.226 0.000 0.819 150 L CB 1.929 43.848 42.059 -0.234 0.000 1.294 150 L HN 0.896 nan 8.230 nan 0.000 0.414 151 E N 3.455 123.551 120.200 -0.173 0.000 2.238 151 E HA 0.441 4.761 4.350 -0.049 0.000 0.267 151 E C -1.395 175.128 176.600 -0.129 0.000 0.887 151 E CA -0.936 55.380 56.400 -0.140 0.000 0.769 151 E CB 2.434 32.101 29.700 -0.055 0.000 1.187 151 E HN 0.331 nan 8.360 nan 0.000 0.416 152 K N 2.483 122.808 120.400 -0.125 0.000 2.323 152 K HA 0.202 4.492 4.320 -0.049 0.000 0.259 152 K C -0.772 175.805 176.600 -0.038 0.000 0.947 152 K CA -0.479 55.746 56.287 -0.104 0.000 0.819 152 K CB 0.629 33.030 32.500 -0.164 0.000 1.109 152 K HN 0.517 nan 8.250 nan 0.000 0.429 153 N N 2.969 121.659 118.700 -0.017 0.000 2.725 153 N HA -0.222 4.488 4.740 -0.049 0.000 0.251 153 N C 0.551 176.065 175.510 0.007 0.000 1.031 153 N CA 1.329 54.379 53.050 0.000 0.000 0.720 153 N CB -1.401 37.088 38.487 0.003 0.000 0.930 153 N HN 1.110 nan 8.380 nan 0.000 0.543 154 G N -1.531 107.274 108.800 0.007 0.000 2.196 154 G HA2 -0.362 3.569 3.960 -0.049 0.000 0.268 154 G HA3 -0.362 3.569 3.960 -0.049 0.000 0.268 154 G C -0.020 174.899 174.900 0.032 0.000 0.975 154 G CA 0.870 45.980 45.100 0.017 0.000 0.648 154 G HN 0.505 nan 8.290 nan 0.000 0.538 155 Q N -0.606 119.214 119.800 0.033 0.000 2.235 155 Q HA 0.571 4.882 4.340 -0.049 0.000 0.256 155 Q C 0.145 176.203 176.000 0.096 0.000 0.951 155 Q CA -1.188 54.657 55.803 0.071 0.000 0.890 155 Q CB 1.331 30.108 28.738 0.064 0.000 1.279 155 Q HN 0.367 nan 8.270 nan 0.000 0.444 156 F N 1.896 121.837 119.950 -0.015 0.000 2.629 156 F HA -0.151 4.348 4.527 -0.046 0.000 0.377 156 F C 1.081 176.869 175.800 -0.020 0.000 1.101 156 F CA 0.843 58.834 58.000 -0.017 0.000 1.301 156 F CB 0.622 39.617 39.000 -0.008 0.000 1.062 156 F HN 0.530 nan 8.300 nan 0.000 0.583 157 Q N 2.668 122.198 119.800 -0.450 0.000 2.599 157 Q HA 0.269 4.580 4.340 -0.049 0.000 0.229 157 Q C -0.940 174.792 176.000 -0.447 0.000 0.800 157 Q CA 0.581 56.214 55.803 -0.283 0.000 0.937 157 Q CB 0.431 29.012 28.738 -0.261 0.000 1.285 157 Q HN 0.791 nan 8.270 nan 0.000 0.600 158 Q N 0.059 119.442 119.800 -0.694 0.000 2.423 158 Q HA 0.553 4.864 4.340 -0.049 0.000 0.278 158 Q C -1.639 173.985 176.000 -0.627 0.000 1.097 158 Q CA -0.746 54.745 55.803 -0.520 0.000 0.809 158 Q CB 2.822 31.406 28.738 -0.256 0.000 1.391 158 Q HN 0.141 nan 8.270 nan 0.000 0.428 159 Q N 0.111 119.746 119.800 -0.275 0.000 2.352 159 Q HA 0.696 5.006 4.340 -0.049 0.000 0.270 159 Q C -1.733 174.277 176.000 0.016 0.000 1.006 159 Q CA -0.462 55.298 55.803 -0.072 0.000 0.880 159 Q CB 2.040 30.913 28.738 0.225 0.000 1.392 159 Q HN 0.821 nan 8.270 nan 0.000 0.401 160 G N 0.716 109.526 108.800 0.016 0.000 2.606 160 G HA2 0.601 4.531 3.960 -0.049 0.000 0.300 160 G HA3 0.601 4.531 3.960 -0.049 0.000 0.300 160 G C -1.773 173.224 174.900 0.161 0.000 1.360 160 G CA -0.153 45.007 45.100 0.101 0.000 0.783 160 G HN 0.593 nan 8.290 nan 0.000 0.484 161 S N -1.375 114.484 115.700 0.264 0.000 2.547 161 S HA 0.509 4.950 4.470 -0.049 0.000 0.281 161 S C 1.443 176.182 174.600 0.233 0.000 1.118 161 S CA 0.598 58.921 58.200 0.204 0.000 0.947 161 S CB 1.600 64.880 63.200 0.134 0.000 1.053 161 S HN 1.718 nan 8.310 nan 0.000 0.482 162 S N 3.765 119.574 115.700 0.181 0.000 2.440 162 S HA -0.114 4.327 4.470 -0.049 0.000 0.240 162 S C 1.962 176.590 174.600 0.046 0.000 1.014 162 S CA 1.119 59.392 58.200 0.121 0.000 0.980 162 S CB -0.781 62.514 63.200 0.159 0.000 0.775 162 S HN 1.090 nan 8.310 nan 0.000 0.499 163 A N 1.589 124.446 122.820 0.062 0.000 2.024 163 A HA -0.017 4.274 4.320 -0.049 0.000 0.220 163 A C 1.320 178.898 177.584 -0.010 0.000 1.164 163 A CA 0.934 52.991 52.037 0.033 0.000 0.643 163 A CB -0.399 18.628 19.000 0.045 0.000 0.806 163 A HN 0.740 nan 8.150 nan 0.000 0.451 167 F N 2.354 122.252 119.950 -0.086 0.000 2.434 167 F HA 0.519 5.017 4.527 -0.050 0.000 0.367 167 F C -2.349 173.410 175.800 -0.069 0.000 1.093 167 F CA -2.053 55.905 58.000 -0.069 0.000 1.085 167 F CB 0.633 39.600 39.000 -0.055 0.000 1.322 167 F HN -0.292 nan 8.300 nan 0.000 0.452 168 P HA 0.119 nan 4.420 nan 0.000 0.270 168 P C 1.280 178.592 177.300 0.021 0.000 1.227 168 P CA -0.075 63.038 63.100 0.022 0.000 0.788 168 P CB 1.101 32.813 31.700 0.020 0.000 0.926 169 I N -0.027 120.541 120.570 -0.002 0.000 2.151 169 I HA -0.299 3.841 4.170 -0.049 0.000 0.243 169 I C 2.069 178.072 176.117 -0.190 0.000 1.080 169 I CA 1.770 63.022 61.300 -0.080 0.000 1.339 169 I CB -0.444 37.502 38.000 -0.090 0.000 1.039 169 I HN 0.345 nan 8.210 nan 0.000 0.409 170 L N 0.343 121.411 121.223 -0.259 0.000 2.044 170 L HA -0.070 4.241 4.340 -0.049 0.000 0.205 170 L C -0.306 176.486 176.870 -0.130 0.000 1.075 170 L CA 1.067 55.735 54.840 -0.288 0.000 0.747 170 L CB -1.985 39.878 42.059 -0.327 0.000 0.903 170 L HN 0.207 nan 8.230 nan 0.000 0.435 171 P HA -0.145 nan 4.420 nan 0.000 0.225 171 P C 1.795 179.110 177.300 0.026 0.000 1.156 171 P CA 0.881 63.976 63.100 -0.009 0.000 0.787 171 P CB 0.125 31.834 31.700 0.015 0.000 0.802 172 L N 0.426 121.667 121.223 0.030 0.000 1.989 172 L HA -0.150 4.160 4.340 -0.049 0.000 0.211 172 L C 2.464 179.346 176.870 0.020 0.000 1.071 172 L CA 1.902 56.768 54.840 0.044 0.000 0.749 172 L CB -1.394 40.704 42.059 0.064 0.000 0.890 172 L HN -0.203 nan 8.230 nan 0.000 0.431 173 I N -0.222 120.328 120.570 -0.033 0.000 2.226 173 I HA -0.302 3.838 4.170 -0.049 0.000 0.245 173 I C 2.650 178.739 176.117 -0.047 0.000 1.100 173 I CA 1.204 62.472 61.300 -0.053 0.000 1.374 173 I CB -0.919 37.020 38.000 -0.102 0.000 1.057 173 I HN 0.406 nan 8.210 nan 0.000 0.413 174 A N 0.108 122.901 122.820 -0.045 0.000 1.883 174 A HA -0.245 4.046 4.320 -0.049 0.000 0.217 174 A C 1.525 179.097 177.584 -0.019 0.000 1.186 174 A CA 1.360 53.374 52.037 -0.038 0.000 0.624 174 A CB -0.998 17.984 19.000 -0.030 0.000 0.822 174 A HN 0.553 nan 8.150 nan 0.000 0.444 178 E N 1.495 121.507 120.200 -0.313 0.000 2.274 178 E HA 0.003 4.323 4.350 -0.049 0.000 0.194 178 E C 1.219 177.385 176.600 -0.723 0.000 0.996 178 E CA 1.132 57.254 56.400 -0.464 0.000 0.840 178 E CB -0.211 29.171 29.700 -0.531 0.000 0.772 178 E HN 0.753 nan 8.360 nan 0.000 0.491 179 H N -1.166 117.555 119.070 -0.581 0.000 2.460 179 H HA 0.130 4.656 4.556 -0.049 0.000 0.297 179 H C 0.143 175.046 175.328 -0.708 0.000 1.023 179 H CA 0.424 55.989 56.048 -0.805 0.000 1.321 179 H CB 0.430 29.391 29.762 -1.335 0.000 1.455 179 H HN 0.004 nan 8.280 nan 0.000 0.539 180 F N 1.765 121.702 119.950 -0.021 0.000 2.499 180 F HA 0.291 4.789 4.527 -0.048 0.000 0.333 180 F C 0.368 176.134 175.800 -0.057 0.000 1.138 180 F CA -1.494 56.482 58.000 -0.040 0.000 0.945 180 F CB 1.166 40.142 39.000 -0.040 0.000 1.181 180 F HN -0.142 nan 8.300 nan 0.000 0.435 181 S N 3.519 119.275 115.700 0.093 0.000 2.549 181 S HA 0.551 4.992 4.470 -0.049 0.000 0.286 181 S C -0.491 174.139 174.600 0.050 0.000 1.314 181 S CA -0.673 57.547 58.200 0.033 0.000 1.062 181 S CB 0.424 63.630 63.200 0.009 0.000 0.865 181 S HN 0.590 nan 8.310 nan 0.000 0.498 182 L N 2.112 123.348 121.223 0.022 0.000 2.309 182 L HA 0.517 4.827 4.340 -0.049 0.000 0.282 182 L C -0.020 176.850 176.870 0.000 0.000 1.036 182 L CA -0.858 53.989 54.840 0.012 0.000 0.806 182 L CB 1.277 43.335 42.059 -0.001 0.000 1.220 182 L HN 0.613 nan 8.230 nan 0.000 0.429 183 Q N 2.876 122.676 119.800 -0.001 0.000 2.297 183 Q HA 0.478 4.788 4.340 -0.049 0.000 0.268 183 Q C -2.465 173.539 176.000 0.006 0.000 1.045 183 Q CA -1.821 53.984 55.803 0.004 0.000 0.861 183 Q CB 1.217 29.959 28.738 0.007 0.000 1.344 183 Q HN 0.282 nan 8.270 nan 0.000 0.452 184 P HA 0.051 nan 4.420 nan 0.000 0.262 184 P C 0.380 177.732 177.300 0.087 0.000 1.182 184 P CA 1.248 64.390 63.100 0.069 0.000 0.761 184 P CB 0.454 32.217 31.700 0.106 0.000 0.795 185 G N 1.890 110.719 108.800 0.049 0.000 2.213 185 G HA2 -0.182 3.748 3.960 -0.049 0.000 0.236 185 G HA3 -0.182 3.748 3.960 -0.049 0.000 0.236 185 G C 0.016 174.869 174.900 -0.078 0.000 0.991 185 G CA -0.320 44.785 45.100 0.008 0.000 0.629 185 G HN 0.491 nan 8.290 nan 0.000 0.517 186 D N 0.284 120.641 120.400 -0.072 0.000 2.382 186 D HA 0.512 5.122 4.640 -0.049 0.000 0.240 186 D C 0.422 176.646 176.300 -0.126 0.000 1.146 186 D CA 0.252 54.207 54.000 -0.075 0.000 0.897 186 D CB 1.823 42.593 40.800 -0.049 0.000 1.197 186 D HN 0.211 nan 8.370 nan 0.000 0.432 187 V N 2.594 122.457 119.914 -0.086 0.000 2.680 187 V HA 0.373 4.463 4.120 -0.049 0.000 0.309 187 V C -0.214 175.870 176.094 -0.017 0.000 1.052 187 V CA -0.863 61.398 62.300 -0.064 0.000 0.908 187 V CB 2.122 33.960 31.823 0.025 0.000 1.001 187 V HN 0.322 nan 8.190 nan 0.000 0.431 188 I N 4.877 125.454 120.570 0.012 0.000 2.378 188 I HA 0.455 4.596 4.170 -0.049 0.000 0.291 188 I C -0.373 175.776 176.117 0.053 0.000 0.992 188 I CA -0.502 60.804 61.300 0.011 0.000 1.154 188 I CB 1.582 39.582 38.000 -0.001 0.000 1.315 188 I HN 0.358 nan 8.210 nan 0.000 0.448 189 L N 5.799 127.036 121.223 0.023 0.000 2.272 189 L HA 0.320 4.631 4.340 -0.049 0.000 0.289 189 L C 1.200 178.105 176.870 0.058 0.000 1.032 189 L CA -0.287 54.586 54.840 0.055 0.000 0.810 189 L CB 1.525 43.612 42.059 0.047 0.000 1.205 189 L HN 0.703 nan 8.230 nan 0.000 0.422 190 T N -1.394 113.230 114.554 0.115 0.000 3.163 190 T HA 0.427 4.747 4.350 -0.049 0.000 0.252 190 T C 0.675 175.517 174.700 0.237 0.000 1.056 190 T CA 0.067 62.253 62.100 0.143 0.000 0.947 190 T CB 0.109 69.065 68.868 0.147 0.000 1.016 190 T HN 0.909 nan 8.240 nan 0.000 0.554 191 G N 0.129 109.077 108.800 0.247 0.000 2.617 191 G HA2 0.109 4.039 3.960 -0.049 0.000 0.686 191 G HA3 0.109 4.039 3.960 -0.049 0.000 0.686 191 G C -0.594 174.469 174.900 0.273 0.000 1.214 191 G CA -0.543 44.752 45.100 0.326 0.000 0.796 191 G HN 0.459 nan 8.290 nan 0.000 0.654 192 T N 2.749 117.353 114.554 0.084 0.000 2.875 192 T HA 0.772 5.092 4.350 -0.049 0.000 0.284 192 T C -1.896 172.484 174.700 -0.534 0.000 0.995 192 T CA -1.140 60.809 62.100 -0.251 0.000 1.060 192 T CB 1.447 70.147 68.868 -0.279 0.000 0.967 192 T HN 0.489 nan 8.240 nan 0.000 0.476 193 P HA 0.444 nan 4.420 nan 0.000 0.293 193 P C -0.902 176.244 177.300 -0.257 0.000 1.304 193 P CA -0.613 62.056 63.100 -0.718 0.000 0.767 193 P CB 0.193 31.448 31.700 -0.742 0.000 1.247 194 A N -0.668 122.141 122.820 -0.019 0.000 2.455 194 A HA 0.414 4.704 4.320 -0.049 0.000 0.244 194 A C 1.294 178.898 177.584 0.034 0.000 1.099 194 A CA 0.912 53.009 52.037 0.099 0.000 0.786 194 A CB -1.686 17.396 19.000 0.137 0.000 1.051 194 A HN 0.895 nan 8.150 nan 0.000 0.508 195 G N -1.596 107.253 108.800 0.082 0.000 2.163 195 G HA2 0.009 3.939 3.960 -0.049 0.000 0.213 195 G HA3 0.009 3.939 3.960 -0.049 0.000 0.213 195 G C 0.460 175.391 174.900 0.052 0.000 0.991 195 G CA 0.431 45.572 45.100 0.068 0.000 0.653 195 G HN 2.279 nan 8.290 nan 0.000 0.518 196 V N -0.643 119.265 119.914 -0.010 0.000 3.139 196 V HA 0.767 4.857 4.120 -0.049 0.000 0.307 196 V C 0.834 176.704 176.094 -0.374 0.000 1.095 196 V CA 0.895 63.078 62.300 -0.196 0.000 1.160 196 V CB 1.570 33.367 31.823 -0.044 0.000 1.003 196 V HN 1.923 nan 8.190 nan 0.000 0.489 197 G N 2.715 110.920 108.800 -0.992 0.000 2.523 197 G HA2 0.617 4.547 3.960 -0.049 0.000 0.291 197 G HA3 0.617 4.547 3.960 -0.049 0.000 0.291 197 G C -3.600 170.591 174.900 -1.181 0.000 1.450 197 G CA -0.892 43.663 45.100 -0.908 0.000 0.790 197 G HN 0.683 nan 8.290 nan 0.000 0.496 198 P HA 0.592 nan 4.420 nan 0.000 0.276 198 P C -0.587 176.659 177.300 -0.090 0.000 1.252 198 P CA -0.485 62.415 63.100 -0.334 0.000 0.802 198 P CB 1.049 32.677 31.700 -0.119 0.000 1.035 199 L N 1.303 122.516 121.223 -0.017 0.000 2.362 199 L HA 0.481 4.791 4.340 -0.049 0.000 0.271 199 L C 0.239 177.114 176.870 0.008 0.000 1.002 199 L CA -0.730 54.122 54.840 0.022 0.000 0.818 199 L CB 1.789 43.857 42.059 0.015 0.000 1.298 199 L HN 0.198 nan 8.230 nan 0.000 0.420 200 E N 1.567 121.774 120.200 0.012 0.000 2.207 200 E HA 0.351 4.672 4.350 -0.049 0.000 0.270 200 E C -0.716 175.896 176.600 0.020 0.000 0.927 200 E CA -0.875 55.531 56.400 0.010 0.000 0.799 200 E CB 2.507 32.212 29.700 0.008 0.000 1.172 200 E HN 0.148 nan 8.360 nan 0.000 0.404 201 V N 1.899 121.823 119.914 0.018 0.000 2.726 201 V HA 0.093 4.184 4.120 -0.049 0.000 0.304 201 V C 1.575 177.684 176.094 0.024 0.000 1.115 201 V CA 2.061 64.376 62.300 0.024 0.000 1.264 201 V CB -0.049 31.783 31.823 0.015 0.000 0.867 201 V HN 0.999 nan 8.190 nan 0.000 0.498 202 G N 3.432 112.251 108.800 0.032 0.000 2.176 202 G HA2 -0.197 3.734 3.960 -0.049 0.000 0.253 202 G HA3 -0.197 3.734 3.960 -0.049 0.000 0.253 202 G C -0.069 174.848 174.900 0.029 0.000 0.979 202 G CA 0.116 45.231 45.100 0.025 0.000 0.641 202 G HN 0.710 nan 8.290 nan 0.000 0.530 203 D N 1.009 121.431 120.400 0.038 0.000 2.341 203 D HA 0.551 5.162 4.640 -0.049 0.000 0.245 203 D C 0.883 177.219 176.300 0.059 0.000 1.106 203 D CA 0.882 54.904 54.000 0.035 0.000 0.905 203 D CB 1.431 42.246 40.800 0.025 0.000 1.202 203 D HN 0.561 nan 8.370 nan 0.000 0.426 204 S N 1.239 116.965 115.700 0.043 0.000 2.648 204 S HA 0.846 5.287 4.470 -0.049 0.000 0.305 204 S C -0.591 174.039 174.600 0.050 0.000 1.094 204 S CA -0.886 57.351 58.200 0.061 0.000 0.983 204 S CB 1.352 64.574 63.200 0.037 0.000 1.101 204 S HN 0.366 nan 8.310 nan 0.000 0.514 205 L N 1.100 122.379 121.223 0.093 0.000 2.513 205 L HA 0.642 4.952 4.340 -0.049 0.000 0.261 205 L C -0.884 176.062 176.870 0.127 0.000 0.945 205 L CA -0.483 54.408 54.840 0.086 0.000 0.848 205 L CB 2.483 44.627 42.059 0.143 0.000 1.334 205 L HN 0.834 nan 8.230 nan 0.000 0.407 206 S N 1.767 117.510 115.700 0.072 0.000 2.594 206 S HA 0.866 5.306 4.470 -0.049 0.000 0.296 206 S C -0.938 173.684 174.600 0.038 0.000 1.124 206 S CA -0.321 57.922 58.200 0.071 0.000 1.011 206 S CB 1.654 64.870 63.200 0.025 0.000 1.016 206 S HN 0.682 nan 8.310 nan 0.000 0.485 207 A N 4.814 127.656 122.820 0.037 0.000 2.318 207 A HA 0.797 5.088 4.320 -0.049 0.000 0.324 207 A C -0.705 176.803 177.584 -0.126 0.000 1.170 207 A CA -0.726 51.278 52.037 -0.054 0.000 0.810 207 A CB 0.856 19.797 19.000 -0.098 0.000 1.198 207 A HN 0.774 nan 8.150 nan 0.000 0.484 208 K N 1.289 121.627 120.400 -0.104 0.000 2.378 208 K HA 0.581 4.872 4.320 -0.049 0.000 0.252 208 K C -1.603 174.944 176.600 -0.088 0.000 0.931 208 K CA -0.594 55.636 56.287 -0.094 0.000 0.794 208 K CB 2.506 34.973 32.500 -0.056 0.000 1.181 208 K HN 0.546 nan 8.250 nan 0.000 0.425 209 L N 1.908 123.075 121.223 -0.092 0.000 2.322 209 L HA 0.521 4.831 4.340 -0.049 0.000 0.281 209 L C -0.924 175.919 176.870 -0.046 0.000 1.014 209 L CA 0.162 54.961 54.840 -0.069 0.000 0.815 209 L CB 1.704 43.705 42.059 -0.096 0.000 1.247 209 L HN 0.793 nan 8.230 nan 0.000 0.421 210 S N 4.267 119.953 115.700 -0.023 0.000 2.627 210 S HA 0.830 5.270 4.470 -0.049 0.000 0.283 210 S C -1.263 173.327 174.600 -0.017 0.000 1.127 210 S CA -0.865 57.322 58.200 -0.020 0.000 0.863 210 S CB 1.827 65.019 63.200 -0.013 0.000 1.121 210 S HN 0.703 nan 8.310 nan 0.000 0.479 211 L N 1.296 122.502 121.223 -0.029 0.000 2.385 211 L HA 0.587 4.897 4.340 -0.049 0.000 0.273 211 L C 0.027 176.874 176.870 -0.038 0.000 0.990 211 L CA 0.210 55.024 54.840 -0.043 0.000 0.821 211 L CB 0.776 42.792 42.059 -0.072 0.000 1.279 211 L HN 0.874 nan 8.230 nan 0.000 0.412 212 E N 3.481 123.661 120.200 -0.033 0.000 2.450 212 E HA -0.309 4.012 4.350 -0.049 0.000 0.244 212 E C -0.166 176.427 176.600 -0.013 0.000 1.226 212 E CA 1.154 57.540 56.400 -0.023 0.000 0.720 212 E CB -1.118 28.562 29.700 -0.033 0.000 1.254 212 E HN 0.942 nan 8.360 nan 0.000 0.399 213 D N -1.541 118.855 120.400 -0.006 0.000 3.077 213 D HA -0.159 4.452 4.640 -0.049 0.000 0.212 213 D C -0.253 176.044 176.300 -0.006 0.000 1.125 213 D CA 0.694 54.694 54.000 -0.000 0.000 0.970 213 D CB -1.035 39.769 40.800 0.006 0.000 1.110 213 D HN 0.311 nan 8.370 nan 0.000 0.419 214 N N 1.071 119.762 118.700 -0.014 0.000 2.420 214 N HA 0.198 4.909 4.740 -0.049 0.000 0.249 214 N C 0.174 175.671 175.510 -0.021 0.000 1.033 214 N CA -0.110 52.930 53.050 -0.017 0.000 0.944 214 N CB 1.546 40.020 38.487 -0.022 0.000 1.113 214 N HN -0.083 nan 8.380 nan 0.000 0.502 215 V N 4.263 124.166 119.914 -0.019 0.000 2.486 215 V HA -0.084 4.006 4.120 -0.049 0.000 0.290 215 V C 1.900 177.974 176.094 -0.033 0.000 0.991 215 V CA 0.440 62.724 62.300 -0.026 0.000 1.142 215 V CB -0.254 31.554 31.823 -0.025 0.000 0.926 215 V HN 0.602 nan 8.190 nan 0.000 0.472 216 L N 5.432 126.630 121.223 -0.041 0.000 2.127 216 L HA 0.161 4.471 4.340 -0.049 0.000 0.203 216 L C 0.383 177.219 176.870 -0.058 0.000 1.080 216 L CA 0.930 55.743 54.840 -0.045 0.000 0.768 216 L CB 0.013 42.046 42.059 -0.043 0.000 0.924 216 L HN 0.670 nan 8.230 nan 0.000 0.444 217 L N -4.691 116.484 121.223 -0.079 0.000 2.568 217 L HA 0.699 5.010 4.340 -0.049 0.000 0.257 217 L C -0.887 175.914 176.870 -0.116 0.000 1.024 217 L CA -0.464 54.316 54.840 -0.100 0.000 0.854 217 L CB 1.748 43.730 42.059 -0.128 0.000 1.460 217 L HN -0.372 nan 8.230 nan 0.000 0.409 218 T N 0.016 114.501 114.554 -0.115 0.000 2.921 218 T HA 0.722 5.043 4.350 -0.049 0.000 0.297 218 T C -1.215 173.409 174.700 -0.126 0.000 1.013 218 T CA -0.288 61.746 62.100 -0.109 0.000 0.990 218 T CB 1.249 70.081 68.868 -0.061 0.000 1.023 218 T HN 0.816 nan 8.240 nan 0.000 0.447 219 C N 2.400 121.606 119.300 -0.156 0.000 2.698 219 C HA 0.713 5.143 4.460 -0.049 0.000 0.309 219 C C -0.560 174.476 174.990 0.076 0.000 1.186 219 C CA -0.949 58.016 59.018 -0.089 0.000 1.474 219 C CB 1.689 29.288 27.740 -0.235 0.000 2.020 219 C HN 0.947 nan 8.230 nan 0.000 0.474 220 D N -0.176 120.293 120.400 0.116 0.000 2.433 220 D HA 0.774 5.384 4.640 -0.049 0.000 0.236 220 D C -0.148 176.198 176.300 0.078 0.000 1.026 220 D CA 0.257 54.328 54.000 0.118 0.000 0.884 220 D CB 2.016 42.842 40.800 0.042 0.000 1.384 220 D HN 0.987 nan 8.370 nan 0.000 0.477 221 G N -0.550 108.274 108.800 0.041 0.000 2.601 221 G HA2 0.508 4.438 3.960 -0.049 0.000 0.291 221 G HA3 0.508 4.438 3.960 -0.049 0.000 0.291 221 G C -1.353 173.494 174.900 -0.088 0.000 1.456 221 G CA -0.729 44.233 45.100 -0.229 0.000 0.804 221 G HN 0.547 nan 8.290 nan 0.000 0.499 222 V N -1.446 118.375 119.914 -0.155 0.000 2.769 222 V HA 0.861 4.952 4.120 -0.049 0.000 0.312 222 V C 0.028 176.174 176.094 0.087 0.000 1.058 222 V CA -1.088 61.222 62.300 0.016 0.000 0.952 222 V CB 1.596 33.418 31.823 -0.001 0.000 1.019 222 V HN 0.687 nan 8.190 nan 0.000 0.445 223 V N 5.184 125.224 119.914 0.211 0.000 2.498 223 V HA 0.508 4.599 4.120 -0.049 0.000 0.279 223 V C 0.290 176.451 176.094 0.112 0.000 1.048 223 V CA 0.034 62.479 62.300 0.241 0.000 0.967 223 V CB 0.688 32.605 31.823 0.156 0.000 0.988 223 V HN 0.944 nan 8.190 nan 0.000 0.473 224 I N 0.000 120.629 120.570 0.099 0.000 2.984 224 I HA 0.000 4.141 4.170 -0.049 0.000 0.288 224 I CA 0.000 61.330 61.300 0.050 0.000 1.566 224 I CB 0.000 38.017 38.000 0.029 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494