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 3mlz_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NMVSWYQQHP GTAPKLLIYE DATA SEQUENCE NSKRPSGIPD RFSGSRSGTS ATLGIIGLQT GDEAEYYcAT WDGSRTVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVRAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE C 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.008 176.000 0.014 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 2 S N -0.134 115.577 115.700 0.018 0.000 2.745 2 S HA 0.481 4.951 4.470 -0.000 0.000 0.292 2 S C 1.327 175.933 174.600 0.010 0.000 1.133 2 S CA -0.566 57.647 58.200 0.021 0.000 0.998 2 S CB 1.396 64.620 63.200 0.041 0.000 1.087 2 S HN 0.437 nan 8.310 nan 0.000 0.551 3 V N 0.615 120.530 119.914 0.002 0.000 2.270 3 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 3 V C 0.699 176.787 176.094 -0.009 0.000 1.043 3 V CA 1.451 63.742 62.300 -0.015 0.000 1.014 3 V CB -0.678 31.121 31.823 -0.040 0.000 0.645 3 V HN 0.522 nan 8.190 nan 0.000 0.447 4 L N 0.797 122.020 121.223 -0.000 0.000 2.312 4 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 4 L C -0.148 176.737 176.870 0.025 0.000 1.070 4 L CA -0.041 54.802 54.840 0.005 0.000 0.805 4 L CB 1.143 43.194 42.059 -0.013 0.000 1.174 4 L HN 0.137 nan 8.230 nan 0.000 0.434 5 T N 2.492 117.062 114.554 0.026 0.000 2.758 5 T HA 0.480 4.830 4.350 -0.000 0.000 0.285 5 T C -0.328 174.401 174.700 0.049 0.000 0.981 5 T CA -0.726 61.394 62.100 0.033 0.000 0.965 5 T CB 1.419 70.302 68.868 0.025 0.000 0.927 5 T HN 0.503 nan 8.240 nan 0.000 0.448 6 Q N 2.096 121.925 119.800 0.049 0.000 2.399 6 Q HA 0.472 4.812 4.340 -0.000 0.000 0.276 6 Q C -2.731 173.286 176.000 0.028 0.000 1.098 6 Q CA -2.581 53.259 55.803 0.062 0.000 0.827 6 Q CB 1.327 30.114 28.738 0.082 0.000 1.386 6 Q HN 0.337 nan 8.270 nan 0.000 0.443 7 P HA 0.039 nan 4.420 nan 0.000 0.271 7 P C -2.003 175.282 177.300 -0.025 0.000 1.226 7 P CA -0.987 62.108 63.100 -0.008 0.000 0.765 7 P CB 0.352 32.044 31.700 -0.013 0.000 0.835 8 P HA -0.145 nan 4.420 nan 0.000 0.216 8 P C 0.484 177.742 177.300 -0.069 0.000 1.150 8 P CA 1.444 64.511 63.100 -0.055 0.000 0.837 8 P CB 0.398 32.062 31.700 -0.061 0.000 0.786 12 S N 2.195 117.861 115.700 -0.056 0.000 2.548 12 S HA 1.032 5.502 4.470 -0.000 0.000 0.286 12 S C -0.568 174.021 174.600 -0.018 0.000 1.098 12 S CA -0.079 58.104 58.200 -0.028 0.000 0.930 12 S CB 2.545 65.743 63.200 -0.003 0.000 1.070 12 S HN 2.235 nan 8.310 nan 0.000 0.480 13 A N 0.871 123.691 122.820 -0.001 0.000 2.599 13 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 13 A C -0.568 177.030 177.584 0.023 0.000 1.101 13 A CA -0.581 51.455 52.037 -0.001 0.000 0.674 13 A CB 0.712 19.691 19.000 -0.036 0.000 1.277 13 A HN 1.902 nan 8.150 nan 0.000 0.419 14 A N 1.146 123.975 122.820 0.017 0.000 2.331 14 A HA 0.702 5.022 4.320 -0.000 0.000 0.283 14 A C -2.517 175.076 177.584 0.015 0.000 1.142 14 A CA -1.532 50.520 52.037 0.025 0.000 0.812 14 A CB -0.540 18.471 19.000 0.018 0.000 1.074 14 A HN 0.464 nan 8.150 nan 0.000 0.497 15 P HA 0.055 nan 4.420 nan 0.000 0.255 15 P C 1.077 178.379 177.300 0.003 0.000 1.151 15 P CA 2.399 65.511 63.100 0.020 0.000 0.767 15 P CB 0.148 31.865 31.700 0.027 0.000 0.736 16 G N 2.156 110.950 108.800 -0.010 0.000 2.213 16 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 16 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 16 G C 0.145 175.024 174.900 -0.036 0.000 0.992 16 G CA -0.422 44.665 45.100 -0.021 0.000 0.632 16 G HN 0.538 nan 8.290 nan 0.000 0.511 17 Q N 0.685 120.463 119.800 -0.037 0.000 2.260 17 Q HA 0.561 4.901 4.340 -0.000 0.000 0.242 17 Q C 0.268 176.222 176.000 -0.077 0.000 0.932 17 Q CA -0.350 55.424 55.803 -0.048 0.000 0.891 17 Q CB 0.782 29.498 28.738 -0.036 0.000 1.222 17 Q HN 0.361 nan 8.270 nan 0.000 0.453 18 K N 0.547 120.898 120.400 -0.082 0.000 2.355 18 K HA 0.296 4.616 4.320 -0.000 0.000 0.270 18 K C -0.779 175.752 176.600 -0.115 0.000 1.003 18 K CA -0.084 56.138 56.287 -0.108 0.000 0.957 18 K CB 0.760 33.205 32.500 -0.092 0.000 0.939 18 K HN 0.201 nan 8.250 nan 0.000 0.482 19 V N 0.865 120.686 119.914 -0.154 0.000 3.181 19 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 19 V C -1.247 174.738 176.094 -0.182 0.000 1.214 19 V CA -0.493 61.713 62.300 -0.156 0.000 1.053 19 V CB 2.659 34.379 31.823 -0.173 0.000 1.069 19 V HN 0.873 nan 8.190 nan 0.000 0.441 20 T N 3.457 117.911 114.554 -0.166 0.000 3.032 20 T HA 0.659 5.009 4.350 -0.000 0.000 0.312 20 T C -1.493 173.112 174.700 -0.160 0.000 1.078 20 T CA -0.234 61.761 62.100 -0.176 0.000 1.028 20 T CB 0.860 69.651 68.868 -0.128 0.000 1.091 20 T HN 0.446 nan 8.240 nan 0.000 0.457 21 I N 4.233 124.681 120.570 -0.203 0.000 2.404 21 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 21 I C 0.170 176.287 176.117 0.000 0.000 0.992 21 I CA -0.781 60.455 61.300 -0.108 0.000 1.149 21 I CB 2.222 40.150 38.000 -0.120 0.000 1.315 21 I HN 0.737 nan 8.210 nan 0.000 0.446 22 S N 4.569 120.332 115.700 0.105 0.000 2.473 22 S HA 0.470 4.940 4.470 -0.000 0.000 0.307 22 S C -0.726 174.023 174.600 0.249 0.000 1.094 22 S CA -0.760 57.543 58.200 0.171 0.000 1.070 22 S CB 1.504 64.754 63.200 0.082 0.000 1.019 22 S HN 0.696 nan 8.310 nan 0.000 0.480 23 c N 3.359 122.156 118.600 0.329 0.000 2.295 23 c HA 0.800 5.370 4.570 -0.000 0.000 0.331 23 c C 0.316 174.472 174.090 0.109 0.000 1.280 23 c CA -0.083 56.361 56.329 0.190 0.000 1.746 23 c CB 0.130 42.691 42.510 0.085 0.000 2.328 23 c HN 0.969 nan 8.230 nan 0.000 0.521 24 S N 3.555 119.294 115.700 0.065 0.000 2.502 24 S HA 0.864 5.334 4.470 -0.000 0.000 0.304 24 S C 0.143 174.757 174.600 0.023 0.000 1.097 24 S CA 0.273 58.500 58.200 0.045 0.000 1.045 24 S CB 1.149 64.373 63.200 0.041 0.000 1.019 24 S HN 1.180 nan 8.310 nan 0.000 0.481 25 G N 1.899 110.710 108.800 0.018 0.000 3.100 25 G HA2 0.601 4.561 3.960 -0.000 0.000 0.174 25 G HA3 0.601 4.561 3.960 -0.000 0.000 0.174 25 G C 0.231 175.134 174.900 0.006 0.000 1.136 25 G CA 0.319 45.422 45.100 0.005 0.000 0.881 25 G HN 1.335 nan 8.290 nan 0.000 0.616 26 S N -1.705 113.996 115.700 0.002 0.000 3.324 26 S HA 0.064 4.534 4.470 -0.000 0.000 0.229 26 S C 1.283 175.886 174.600 0.006 0.000 1.043 26 S CA 1.561 59.763 58.200 0.003 0.000 1.107 26 S CB -0.550 62.649 63.200 -0.002 0.000 1.057 26 S HN 1.738 nan 8.310 nan 0.000 0.418 27 N N 3.008 121.706 118.700 -0.002 0.000 3.347 27 N HA -0.348 4.392 4.740 -0.000 0.000 0.188 27 N C 0.972 176.499 175.510 0.028 0.000 0.246 27 N CA 2.293 55.345 53.050 0.003 0.000 2.183 27 N CB -2.031 36.435 38.487 -0.034 0.000 1.294 27 N HN 0.518 nan 8.380 nan 0.000 0.397 28 I N 0.603 121.182 120.570 0.014 0.000 2.315 28 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 28 I C 2.619 178.755 176.117 0.031 0.000 1.117 28 I CA 1.518 62.831 61.300 0.022 0.000 1.404 28 I CB -0.910 37.101 38.000 0.019 0.000 1.071 28 I HN 0.641 nan 8.210 nan 0.000 0.419 29 G N 0.201 109.017 108.800 0.027 0.000 2.564 29 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 29 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 29 G C 1.256 176.176 174.900 0.034 0.000 1.124 29 G CA 0.720 45.837 45.100 0.028 0.000 0.764 29 G HN 0.396 nan 8.290 nan 0.000 0.550 30 N N -1.023 117.704 118.700 0.045 0.000 2.008 30 N HA 0.039 4.779 4.740 -0.000 0.000 0.228 30 N C -0.503 175.049 175.510 0.070 0.000 1.375 30 N CA -0.160 52.923 53.050 0.056 0.000 0.856 30 N CB 0.933 39.461 38.487 0.067 0.000 1.096 30 N HN 0.172 nan 8.380 nan 0.000 0.489 31 N N 0.281 119.026 118.700 0.075 0.000 2.509 31 N HA 0.434 5.174 4.740 -0.000 0.000 0.280 31 N C -0.748 174.796 175.510 0.057 0.000 1.306 31 N CA -0.366 52.731 53.050 0.079 0.000 0.782 31 N CB 1.812 40.385 38.487 0.143 0.000 1.493 31 N HN -0.126 nan 8.380 nan 0.000 0.498 32 M N 1.465 121.097 119.600 0.053 0.000 2.209 32 M HA 0.269 4.749 4.480 -0.000 0.000 0.355 32 M C 0.447 176.769 176.300 0.038 0.000 1.171 32 M CA -0.937 54.392 55.300 0.048 0.000 1.069 32 M CB 1.458 34.091 32.600 0.055 0.000 1.622 32 M HN 0.342 nan 8.290 nan 0.000 0.459 33 V N 1.817 121.744 119.914 0.022 0.000 3.083 33 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 33 V C 0.059 176.128 176.094 -0.042 0.000 1.077 33 V CA -0.314 61.953 62.300 -0.055 0.000 1.073 33 V CB 1.523 33.260 31.823 -0.144 0.000 1.081 33 V HN 1.007 nan 8.190 nan 0.000 0.474 34 S N 2.010 117.618 115.700 -0.154 0.000 2.599 34 S HA 0.786 5.256 4.470 -0.000 0.000 0.287 34 S C -1.437 172.917 174.600 -0.409 0.000 1.105 34 S CA -0.760 57.364 58.200 -0.126 0.000 0.899 34 S CB 1.469 64.662 63.200 -0.012 0.000 1.100 34 S HN 0.888 nan 8.310 nan 0.000 0.482 35 W N 0.329 121.432 121.300 -0.328 0.000 2.736 35 W HA 0.675 5.335 4.660 -0.000 0.000 0.335 35 W C -1.542 174.575 176.519 -0.670 0.000 1.059 35 W CA -0.586 56.603 57.345 -0.259 0.000 1.226 35 W CB 1.498 30.947 29.460 -0.018 0.000 1.416 35 W HN 0.667 nan 8.180 nan 0.000 0.505 36 Y N 1.206 121.783 120.300 0.462 0.000 2.425 36 Y HA 0.322 4.872 4.550 -0.000 0.000 0.344 36 Y C -0.062 175.930 175.900 0.155 0.000 0.969 36 Y CA -1.357 56.905 58.100 0.271 0.000 1.052 36 Y CB 1.977 40.581 38.460 0.240 0.000 1.215 36 Y HN 0.293 nan 8.280 nan 0.000 0.451 37 Q N 3.256 123.068 119.800 0.020 0.000 2.257 37 Q HA 0.340 4.680 4.340 -0.000 0.000 0.255 37 Q C -1.248 174.615 176.000 -0.227 0.000 0.920 37 Q CA -0.753 54.782 55.803 -0.446 0.000 0.927 37 Q CB 1.459 29.933 28.738 -0.440 0.000 1.229 37 Q HN 0.808 nan 8.270 nan 0.000 0.433 38 Q N 3.861 123.488 119.800 -0.288 0.000 2.320 38 Q HA 0.250 4.590 4.340 -0.000 0.000 0.268 38 Q C -1.377 174.487 176.000 -0.227 0.000 1.023 38 Q CA -0.653 55.070 55.803 -0.133 0.000 0.744 38 Q CB 1.018 29.782 28.738 0.044 0.000 1.246 38 Q HN 0.696 nan 8.270 nan 0.000 0.462 39 H N 3.921 122.976 119.070 -0.027 0.000 2.525 39 H HA 0.291 4.848 4.556 0.000 0.000 0.339 39 H C -2.179 173.156 175.328 0.012 0.000 1.109 39 H CA -1.716 54.332 56.048 -0.000 0.000 1.352 39 H CB 1.072 30.840 29.762 0.009 0.000 1.461 39 H HN 0.524 nan 8.280 nan 0.000 0.533 40 P HA 0.046 nan 4.420 nan 0.000 0.271 40 P C 1.035 178.381 177.300 0.077 0.000 1.216 40 P CA 0.473 63.625 63.100 0.086 0.000 0.776 40 P CB 0.714 32.461 31.700 0.078 0.000 0.881 41 G N 1.206 110.036 108.800 0.049 0.000 2.267 41 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 41 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 41 G C 0.390 175.309 174.900 0.030 0.000 0.998 41 G CA 0.621 45.742 45.100 0.035 0.000 0.620 41 G HN 0.935 nan 8.290 nan 0.000 0.529 42 T N -0.885 113.698 114.554 0.048 0.000 2.934 42 T HA 0.831 5.181 4.350 -0.000 0.000 0.283 42 T C 0.654 175.368 174.700 0.023 0.000 1.005 42 T CA 0.678 62.803 62.100 0.042 0.000 1.041 42 T CB 1.833 70.745 68.868 0.073 0.000 1.042 42 T HN 1.749 nan 8.240 nan 0.000 0.505 43 A N 2.672 125.497 122.820 0.008 0.000 2.346 43 A HA 0.630 4.950 4.320 -0.000 0.000 0.252 43 A C -2.274 175.304 177.584 -0.010 0.000 1.089 43 A CA -1.452 50.573 52.037 -0.019 0.000 0.797 43 A CB -0.918 18.069 19.000 -0.022 0.000 1.047 43 A HN 0.773 nan 8.150 nan 0.000 0.494 44 P HA 0.303 nan 4.420 nan 0.000 0.271 44 P C -0.809 176.545 177.300 0.090 0.000 1.218 44 P CA -0.062 63.034 63.100 -0.006 0.000 0.780 44 P CB 0.509 32.123 31.700 -0.144 0.000 0.901 45 K N 2.881 123.378 120.400 0.162 0.000 2.426 45 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 45 K C -1.114 175.605 176.600 0.198 0.000 0.936 45 K CA -1.004 55.372 56.287 0.148 0.000 0.801 45 K CB 0.964 33.507 32.500 0.071 0.000 1.139 45 K HN 0.247 nan 8.250 nan 0.000 0.424 46 L N 6.024 127.352 121.223 0.176 0.000 2.418 46 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 46 L C -0.056 176.797 176.870 -0.029 0.000 1.135 46 L CA 0.407 55.268 54.840 0.035 0.000 0.870 46 L CB 0.357 42.464 42.059 0.079 0.000 1.154 46 L HN 0.915 nan 8.230 nan 0.000 0.462 47 L N 5.393 126.567 121.223 -0.082 0.000 2.286 47 L HA 0.278 4.618 4.340 -0.000 0.000 0.203 47 L C 0.122 177.017 176.870 0.043 0.000 1.068 47 L CA 0.169 54.978 54.840 -0.051 0.000 0.811 47 L CB 0.074 42.123 42.059 -0.017 0.000 0.989 47 L HN 0.470 nan 8.230 nan 0.000 0.467 48 I N -1.124 119.507 120.570 0.102 0.000 2.865 48 I HA 0.331 4.501 4.170 -0.000 0.000 0.302 48 I C -1.172 175.071 176.117 0.210 0.000 1.140 48 I CA -0.708 60.690 61.300 0.164 0.000 1.021 48 I CB 2.153 40.300 38.000 0.245 0.000 1.233 48 I HN 0.009 nan 8.210 nan 0.000 0.427 49 Y N 0.808 121.145 120.300 0.060 0.000 2.625 49 Y HA 0.565 5.115 4.550 -0.000 0.000 0.338 49 Y C -0.096 175.837 175.900 0.055 0.000 1.123 49 Y CA -1.300 56.822 58.100 0.038 0.000 1.046 49 Y CB 1.109 39.579 38.460 0.017 0.000 1.299 49 Y HN 0.688 nan 8.280 nan 0.000 0.464 50 E N 2.733 123.009 120.200 0.127 0.000 2.252 50 E HA -0.311 4.039 4.350 -0.000 0.000 0.218 50 E C 0.045 176.629 176.600 -0.026 0.000 1.253 50 E CA 0.952 57.363 56.400 0.018 0.000 0.705 50 E CB -1.121 28.558 29.700 -0.035 0.000 1.172 50 E HN 0.817 nan 8.360 nan 0.000 0.369 51 N N -2.133 116.596 118.700 0.047 0.000 1.922 51 N HA -0.319 4.421 4.740 -0.000 0.000 0.219 51 N C 0.950 176.515 175.510 0.091 0.000 0.931 51 N CA 2.736 55.839 53.050 0.089 0.000 3.603 51 N CB -1.554 36.966 38.487 0.055 0.000 0.737 51 N HN 0.602 nan 8.380 nan 0.000 0.353 52 S N -1.990 113.698 115.700 -0.020 0.000 2.700 52 S HA 0.268 4.738 4.470 -0.000 0.000 0.272 52 S C 0.174 174.686 174.600 -0.146 0.000 1.052 52 S CA -0.446 57.724 58.200 -0.049 0.000 1.317 52 S CB 1.310 64.489 63.200 -0.035 0.000 1.212 52 S HN 0.262 nan 8.310 nan 0.000 0.675 53 K N 1.467 121.670 120.400 -0.328 0.000 2.276 53 K HA 0.351 4.671 4.320 -0.000 0.000 0.259 53 K C -0.201 176.161 176.600 -0.396 0.000 1.001 53 K CA -0.126 55.854 56.287 -0.512 0.000 0.927 53 K CB 0.491 32.353 32.500 -1.064 0.000 0.969 53 K HN 0.144 nan 8.250 nan 0.000 0.490 54 R N 2.395 122.791 120.500 -0.174 0.000 2.451 54 R HA 0.272 4.612 4.340 -0.000 0.000 0.307 54 R C -2.479 173.934 176.300 0.189 0.000 0.965 54 R CA -1.902 54.221 56.100 0.038 0.000 0.865 54 R CB 1.385 31.707 30.300 0.037 0.000 1.174 54 R HN 0.462 nan 8.270 nan 0.000 0.455 55 P HA 0.003 nan 4.420 nan 0.000 0.271 55 P C -0.509 176.862 177.300 0.120 0.000 1.218 55 P CA -0.220 63.018 63.100 0.231 0.000 0.780 55 P CB 1.014 32.798 31.700 0.141 0.000 0.901 56 S N 0.601 116.355 115.700 0.091 0.000 2.549 56 S HA 0.463 4.933 4.470 -0.000 0.000 0.279 56 S C 1.131 175.758 174.600 0.046 0.000 1.321 56 S CA 0.408 58.646 58.200 0.063 0.000 1.054 56 S CB -0.030 63.202 63.200 0.052 0.000 0.899 56 S HN 0.977 nan 8.310 nan 0.000 0.497 57 G N 2.229 111.054 108.800 0.043 0.000 2.255 57 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.196 57 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.196 57 G C -0.115 174.803 174.900 0.029 0.000 0.998 57 G CA -0.168 44.952 45.100 0.033 0.000 0.656 57 G HN 0.693 nan 8.290 nan 0.000 0.490 58 I N 2.206 122.795 120.570 0.032 0.000 2.331 58 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 58 I C -2.144 174.025 176.117 0.085 0.000 0.998 58 I CA -2.741 58.569 61.300 0.016 0.000 1.267 58 I CB 0.809 38.797 38.000 -0.021 0.000 1.386 58 I HN -0.155 nan 8.210 nan 0.000 0.476 59 P HA 0.025 nan 4.420 nan 0.000 0.263 59 P C -0.528 176.908 177.300 0.227 0.000 1.195 59 P CA -0.132 63.092 63.100 0.207 0.000 0.762 59 P CB 0.197 32.081 31.700 0.306 0.000 0.799 60 D N 3.095 123.569 120.400 0.124 0.000 2.341 60 D HA -0.061 4.579 4.640 -0.000 0.000 0.235 60 D C 1.153 177.493 176.300 0.068 0.000 1.265 60 D CA -0.022 54.028 54.000 0.083 0.000 0.888 60 D CB 0.227 41.049 40.800 0.038 0.000 1.192 60 D HN 0.677 nan 8.370 nan 0.000 0.462 61 R N -2.529 117.964 120.500 -0.012 0.000 3.428 61 R HA -0.224 4.116 4.340 -0.000 0.000 0.404 61 R C -0.834 175.293 176.300 -0.288 0.000 0.489 61 R CA 0.959 56.981 56.100 -0.130 0.000 1.482 61 R CB -2.308 27.918 30.300 -0.124 0.000 1.960 61 R HN 0.333 nan 8.270 nan 0.000 0.331 62 F N 3.277 123.204 119.950 -0.039 0.000 2.371 62 F HA 0.531 5.058 4.527 -0.000 0.000 0.363 62 F C 0.507 176.258 175.800 -0.081 0.000 1.122 62 F CA 0.443 58.406 58.000 -0.062 0.000 1.129 62 F CB 1.773 40.765 39.000 -0.013 0.000 1.173 62 F HN 0.325 nan 8.300 nan 0.000 0.489 63 S N 2.121 117.818 115.700 -0.005 0.000 2.549 63 S HA 0.947 5.417 4.470 -0.000 0.000 0.280 63 S C -0.578 173.932 174.600 -0.150 0.000 1.109 63 S CA -0.723 57.445 58.200 -0.054 0.000 0.905 63 S CB 1.885 65.046 63.200 -0.065 0.000 1.081 63 S HN 0.793 nan 8.310 nan 0.000 0.477 64 G N 0.457 109.181 108.800 -0.127 0.000 2.630 64 G HA2 0.827 4.787 3.960 -0.000 0.000 0.296 64 G HA3 0.827 4.787 3.960 -0.000 0.000 0.296 64 G C -0.814 174.066 174.900 -0.033 0.000 1.285 64 G CA -0.496 44.502 45.100 -0.169 0.000 0.958 64 G HN 1.792 nan 8.290 nan 0.000 0.479 65 S N -0.976 114.743 115.700 0.032 0.000 2.587 65 S HA 0.701 5.171 4.470 -0.000 0.000 0.269 65 S C -1.179 173.487 174.600 0.110 0.000 1.154 65 S CA -0.977 57.255 58.200 0.054 0.000 0.824 65 S CB 2.158 65.364 63.200 0.011 0.000 1.118 65 S HN 0.874 nan 8.310 nan 0.000 0.462 66 R N 0.375 120.926 120.500 0.085 0.000 2.562 66 R HA 0.725 5.065 4.340 -0.000 0.000 0.298 66 R C -1.264 175.069 176.300 0.055 0.000 0.961 66 R CA -0.300 55.853 56.100 0.087 0.000 0.881 66 R CB 1.818 32.163 30.300 0.076 0.000 1.159 66 R HN 0.870 nan 8.270 nan 0.000 0.450 67 S N 2.708 118.439 115.700 0.053 0.000 2.571 67 S HA 0.587 5.057 4.470 -0.000 0.000 0.284 67 S C 0.300 174.920 174.600 0.035 0.000 1.128 67 S CA 0.396 58.617 58.200 0.036 0.000 0.970 67 S CB 1.388 64.604 63.200 0.027 0.000 1.039 67 S HN 1.072 nan 8.310 nan 0.000 0.485 68 G N 3.582 112.398 108.800 0.028 0.000 2.634 68 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.309 68 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.309 68 G C 0.714 175.632 174.900 0.030 0.000 1.265 68 G CA 1.050 46.165 45.100 0.025 0.000 0.998 68 G HN 2.004 nan 8.290 nan 0.000 0.551 69 T N -2.248 112.322 114.554 0.027 0.000 3.287 69 T HA 0.628 4.978 4.350 -0.000 0.000 0.253 69 T C 0.396 175.117 174.700 0.034 0.000 0.975 69 T CA 0.940 63.056 62.100 0.027 0.000 0.912 69 T CB 0.256 69.136 68.868 0.020 0.000 1.071 69 T HN 0.919 nan 8.240 nan 0.000 0.578 70 S N 0.055 115.783 115.700 0.046 0.000 2.599 70 S HA 0.873 5.343 4.470 -0.000 0.000 0.287 70 S C -1.106 173.551 174.600 0.095 0.000 1.105 70 S CA -0.494 57.744 58.200 0.064 0.000 0.899 70 S CB 1.641 64.875 63.200 0.058 0.000 1.100 70 S HN 0.797 nan 8.310 nan 0.000 0.482 71 A N 1.382 124.292 122.820 0.150 0.000 2.556 71 A HA 0.881 5.201 4.320 -0.000 0.000 0.294 71 A C -1.193 176.592 177.584 0.334 0.000 1.091 71 A CA -0.680 51.503 52.037 0.243 0.000 0.704 71 A CB 1.763 20.938 19.000 0.292 0.000 1.300 71 A HN 0.674 nan 8.150 nan 0.000 0.406 72 T N 1.079 115.806 114.554 0.289 0.000 2.971 72 T HA 0.490 4.840 4.350 -0.000 0.000 0.304 72 T C -1.083 173.471 174.700 -0.243 0.000 1.038 72 T CA -0.300 61.851 62.100 0.085 0.000 1.007 72 T CB 1.224 70.092 68.868 0.000 0.000 1.055 72 T HN 0.802 nan 8.240 nan 0.000 0.451 73 L N 2.790 123.553 121.223 -0.766 0.000 2.292 73 L HA 0.787 5.127 4.340 -0.000 0.000 0.284 73 L C 0.296 176.848 176.870 -0.529 0.000 1.065 73 L CA 0.254 54.467 54.840 -1.046 0.000 0.806 73 L CB 0.692 41.693 42.059 -1.763 0.000 1.175 73 L HN 0.853 nan 8.230 nan 0.000 0.431 74 G N 6.132 114.701 108.800 -0.386 0.000 2.557 74 G HA2 0.614 4.574 3.960 -0.000 0.000 0.310 74 G HA3 0.614 4.574 3.960 -0.000 0.000 0.310 74 G C -1.091 173.613 174.900 -0.327 0.000 1.328 74 G CA -0.423 44.501 45.100 -0.293 0.000 0.945 74 G HN 0.580 nan 8.290 nan 0.000 0.494 75 I N 3.090 123.436 120.570 -0.374 0.000 2.382 75 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 75 I C -0.141 175.752 176.117 -0.374 0.000 1.007 75 I CA -0.499 60.487 61.300 -0.523 0.000 1.142 75 I CB 1.657 39.294 38.000 -0.604 0.000 1.289 75 I HN 0.283 nan 8.210 nan 0.000 0.453 76 I N 4.532 124.896 120.570 -0.344 0.000 2.664 76 I HA 0.477 4.647 4.170 -0.000 0.000 0.308 76 I C 0.945 176.945 176.117 -0.195 0.000 0.984 76 I CA -0.019 61.151 61.300 -0.217 0.000 1.213 76 I CB 1.573 39.477 38.000 -0.159 0.000 1.379 76 I HN 0.778 nan 8.210 nan 0.000 0.501 77 G N 5.791 114.516 108.800 -0.125 0.000 2.363 77 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.286 77 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.286 77 G C -0.397 174.452 174.900 -0.084 0.000 0.975 77 G CA -0.434 44.615 45.100 -0.085 0.000 1.309 77 G HN 0.333 nan 8.290 nan 0.000 0.491 78 L N 0.027 121.202 121.223 -0.079 0.000 2.483 78 L HA 0.401 4.741 4.340 -0.000 0.000 0.276 78 L C 0.837 177.703 176.870 -0.007 0.000 1.213 78 L CA 0.634 55.438 54.840 -0.060 0.000 0.843 78 L CB 0.710 42.740 42.059 -0.049 0.000 1.107 78 L HN 0.696 nan 8.230 nan 0.000 0.487 79 Q N 1.119 120.938 119.800 0.031 0.000 2.892 79 Q HA 0.345 4.685 4.340 -0.000 0.000 0.307 79 Q C 0.286 176.343 176.000 0.094 0.000 1.039 79 Q CA -0.683 55.158 55.803 0.064 0.000 0.792 79 Q CB 1.485 30.273 28.738 0.083 0.000 1.504 79 Q HN 0.607 nan 8.270 nan 0.000 0.487 80 T N -0.439 114.174 114.554 0.100 0.000 2.939 80 T HA -0.002 4.348 4.350 -0.000 0.000 0.254 80 T C 1.433 176.224 174.700 0.151 0.000 1.041 80 T CA 1.134 63.302 62.100 0.114 0.000 1.142 80 T CB -0.429 68.493 68.868 0.090 0.000 0.874 80 T HN 0.785 nan 8.240 nan 0.000 0.452 81 G N 1.211 110.101 108.800 0.150 0.000 2.535 81 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 81 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 81 G C 1.056 176.163 174.900 0.346 0.000 1.122 81 G CA 0.599 45.816 45.100 0.195 0.000 0.769 81 G HN 0.388 nan 8.290 nan 0.000 0.549 82 D N 0.215 120.794 120.400 0.299 0.000 2.348 82 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 82 D C 1.029 177.543 176.300 0.356 0.000 0.970 82 D CA 0.224 54.444 54.000 0.366 0.000 0.889 82 D CB 0.093 41.044 40.800 0.252 0.000 0.912 82 D HN 0.391 nan 8.370 nan 0.000 0.524 83 E N 0.451 120.819 120.200 0.282 0.000 2.238 83 E HA 0.335 4.685 4.350 -0.000 0.000 0.264 83 E C -0.490 176.233 176.600 0.206 0.000 1.136 83 E CA -0.230 56.307 56.400 0.229 0.000 0.929 83 E CB 0.378 30.192 29.700 0.190 0.000 1.010 83 E HN 0.104 nan 8.360 nan 0.000 0.440 84 A N 4.078 127.003 122.820 0.174 0.000 2.467 84 A HA 0.374 4.694 4.320 -0.000 0.000 0.301 84 A C -1.240 176.357 177.584 0.022 0.000 1.126 84 A CA -0.854 51.140 52.037 -0.072 0.000 0.632 84 A CB 1.049 19.667 19.000 -0.637 0.000 1.331 84 A HN 0.533 nan 8.150 nan 0.000 0.482 85 E N -0.219 119.913 120.200 -0.113 0.000 2.259 85 E HA 0.583 4.933 4.350 -0.000 0.000 0.281 85 E C -1.851 174.657 176.600 -0.154 0.000 1.027 85 E CA 0.152 56.519 56.400 -0.055 0.000 0.838 85 E CB 0.473 30.139 29.700 -0.058 0.000 1.066 85 E HN 0.379 nan 8.360 nan 0.000 0.401 86 Y N 3.161 123.418 120.300 -0.071 0.000 2.364 86 Y HA 0.397 4.947 4.550 -0.000 0.000 0.340 86 Y C -0.956 174.968 175.900 0.041 0.000 0.975 86 Y CA -0.681 57.492 58.100 0.121 0.000 1.089 86 Y CB 1.002 39.591 38.460 0.215 0.000 1.192 86 Y HN 0.445 nan 8.280 nan 0.000 0.454 87 Y N 1.524 122.093 120.300 0.448 0.000 2.429 87 Y HA 0.568 5.118 4.550 -0.000 0.000 0.342 87 Y C 0.279 176.343 175.900 0.274 0.000 1.004 87 Y CA -1.448 56.872 58.100 0.367 0.000 1.075 87 Y CB 1.337 39.999 38.460 0.338 0.000 1.214 87 Y HN 0.757 nan 8.280 nan 0.000 0.455 88 c N 0.669 119.260 118.600 -0.016 0.000 2.358 88 c HA 1.027 5.597 4.570 -0.000 0.000 0.354 88 c C -0.015 173.981 174.090 -0.157 0.000 1.183 88 c CA -0.716 55.257 56.329 -0.595 0.000 2.150 88 c CB 0.428 42.234 42.510 -1.174 0.000 2.361 88 c HN 1.066 nan 8.230 nan 0.000 0.535 89 A N 1.702 124.362 122.820 -0.267 0.000 2.594 89 A HA 0.931 5.251 4.320 -0.000 0.000 0.296 89 A C -0.456 176.994 177.584 -0.222 0.000 1.061 89 A CA -0.228 51.620 52.037 -0.315 0.000 0.689 89 A CB 1.272 19.886 19.000 -0.644 0.000 1.280 89 A HN 1.318 nan 8.150 nan 0.000 0.406 90 T N -0.462 113.977 114.554 -0.192 0.000 2.711 90 T HA 0.484 4.834 4.350 -0.000 0.000 0.302 90 T C -0.803 173.908 174.700 0.018 0.000 1.373 90 T CA -0.689 61.381 62.100 -0.050 0.000 1.000 90 T CB 0.679 69.541 68.868 -0.010 0.000 1.483 90 T HN 0.902 nan 8.240 nan 0.000 0.499 91 W N 1.726 122.967 121.300 -0.098 0.000 2.170 91 W HA 0.479 5.139 4.660 -0.000 0.000 0.336 91 W C -0.842 175.640 176.519 -0.061 0.000 1.283 91 W CA 0.593 57.893 57.345 -0.075 0.000 1.224 91 W CB 0.794 30.225 29.460 -0.049 0.000 1.132 91 W HN 0.762 nan 8.180 nan 0.000 0.571 92 D N 1.515 121.527 120.400 -0.647 0.000 2.575 92 D HA 0.365 5.005 4.640 -0.000 0.000 0.236 92 D C 1.226 177.186 176.300 -0.566 0.000 1.075 92 D CA -0.193 53.548 54.000 -0.431 0.000 0.860 92 D CB 1.819 42.428 40.800 -0.319 0.000 1.475 92 D HN 0.436 nan 8.370 nan 0.000 0.474 93 G N 0.770 109.430 108.800 -0.233 0.000 2.516 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 93 G C 1.374 176.171 174.900 -0.172 0.000 1.107 93 G CA 1.355 46.381 45.100 -0.123 0.000 0.747 93 G HN 0.505 nan 8.290 nan 0.000 0.567 94 S N 0.537 116.089 115.700 -0.248 0.000 2.345 94 S HA 0.084 4.554 4.470 -0.000 0.000 0.219 94 S C 0.940 175.377 174.600 -0.271 0.000 1.031 94 S CA 1.052 59.127 58.200 -0.208 0.000 0.984 94 S CB -0.013 63.079 63.200 -0.181 0.000 0.874 94 S HN 0.998 nan 8.310 nan 0.000 0.451 95 R N -1.922 117.788 120.500 -1.318 0.000 4.999 95 R HA -0.065 4.275 4.340 -0.000 0.000 0.189 95 R C -1.316 174.570 176.300 -0.691 0.000 0.821 95 R CA 0.061 55.680 56.100 -0.802 0.000 0.929 95 R CB -2.088 28.013 30.300 -0.332 0.000 1.391 95 R HN 0.147 nan 8.270 nan 0.000 0.510 96 T N 0.902 115.373 114.554 -0.138 0.000 2.918 96 T HA 0.468 4.818 4.350 -0.000 0.000 0.302 96 T C -0.160 174.422 174.700 -0.196 0.000 1.045 96 T CA -0.306 61.740 62.100 -0.090 0.000 1.114 96 T CB 1.263 70.097 68.868 -0.055 0.000 0.965 96 T HN 0.361 nan 8.240 nan 0.000 0.540 97 V N 2.825 122.573 119.914 -0.277 0.000 2.841 97 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 97 V C -1.212 174.721 176.094 -0.268 0.000 1.090 97 V CA -0.871 61.321 62.300 -0.180 0.000 0.930 97 V CB 1.805 33.536 31.823 -0.154 0.000 1.014 97 V HN 0.822 nan 8.190 nan 0.000 0.425 98 F N 1.710 121.637 119.950 -0.038 0.000 2.538 98 F HA 0.759 5.286 4.527 -0.000 0.000 0.325 98 F C 0.994 176.818 175.800 0.040 0.000 1.066 98 F CA -0.596 57.406 58.000 0.004 0.000 0.946 98 F CB 1.742 40.745 39.000 0.005 0.000 1.199 98 F HN 0.598 nan 8.300 nan 0.000 0.473 99 G N 0.055 109.007 108.800 0.253 0.000 2.634 99 G HA2 0.356 4.316 3.960 -0.000 0.000 0.255 99 G HA3 0.356 4.316 3.960 -0.000 0.000 0.255 99 G C 0.970 176.001 174.900 0.218 0.000 1.205 99 G CA -0.192 45.006 45.100 0.163 0.000 0.884 99 G HN 0.935 nan 8.290 nan 0.000 0.549 100 G N -1.210 107.658 108.800 0.112 0.000 2.484 100 G HA2 0.435 4.395 3.960 -0.000 0.000 0.218 100 G HA3 0.435 4.395 3.960 -0.000 0.000 0.218 100 G C 0.968 175.869 174.900 0.001 0.000 1.130 100 G CA 0.950 46.102 45.100 0.086 0.000 0.784 100 G HN 2.024 nan 8.290 nan 0.000 0.543 101 G N -1.295 107.418 108.800 -0.145 0.000 3.434 101 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 101 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 101 G C -0.473 174.269 174.900 -0.264 0.000 1.099 101 G CA -0.361 44.407 45.100 -0.553 0.000 0.931 101 G HN 0.421 nan 8.290 nan 0.000 0.520 102 T N 2.441 116.895 114.554 -0.167 0.000 2.744 102 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 102 T C 0.594 175.286 174.700 -0.013 0.000 0.957 102 T CA -0.277 61.796 62.100 -0.045 0.000 1.002 102 T CB 1.315 70.204 68.868 0.034 0.000 0.919 102 T HN 0.796 nan 8.240 nan 0.000 0.468 103 K N 3.989 124.366 120.400 -0.040 0.000 2.316 103 K HA 0.360 4.680 4.320 -0.000 0.000 0.289 103 K C -0.764 175.829 176.600 -0.012 0.000 1.070 103 K CA -0.612 55.662 56.287 -0.022 0.000 0.928 103 K CB 0.034 32.488 32.500 -0.075 0.000 1.039 103 K HN 0.401 nan 8.250 nan 0.000 0.480 104 L N 4.858 126.117 121.223 0.060 0.000 2.257 104 L HA 0.424 4.764 4.340 -0.000 0.000 0.290 104 L C -0.508 176.374 176.870 0.021 0.000 1.044 104 L CA 0.463 55.310 54.840 0.012 0.000 0.810 104 L CB 1.131 43.172 42.059 -0.031 0.000 1.193 104 L HN 0.853 nan 8.230 nan 0.000 0.425 105 T N 4.230 118.765 114.554 -0.031 0.000 2.850 105 T HA 0.551 4.901 4.350 -0.000 0.000 0.269 105 T C -0.518 174.203 174.700 0.035 0.000 1.075 105 T CA -0.536 61.544 62.100 -0.034 0.000 0.987 105 T CB 0.584 69.339 68.868 -0.187 0.000 1.889 105 T HN 0.437 nan 8.240 nan 0.000 0.584 106 L N 1.871 123.204 121.223 0.183 0.000 2.417 106 L HA 0.330 4.670 4.340 -0.000 0.000 0.259 106 L C 1.162 178.129 176.870 0.161 0.000 1.023 106 L CA -0.398 54.597 54.840 0.259 0.000 0.901 106 L CB 1.442 43.600 42.059 0.165 0.000 1.227 106 L HN 0.757 nan 8.230 nan 0.000 0.454 107 S N 1.809 117.602 115.700 0.155 0.000 2.388 107 S HA 0.034 4.504 4.470 -0.000 0.000 0.223 107 S C 0.613 175.134 174.600 -0.130 0.000 1.034 107 S CA 0.175 58.378 58.200 0.005 0.000 0.963 107 S CB 0.150 63.368 63.200 0.029 0.000 0.827 107 S HN 0.669 nan 8.310 nan 0.000 0.481 108 Q N 0.512 120.104 119.800 -0.347 0.000 2.962 108 Q HA 0.796 5.136 4.340 -0.000 0.000 0.282 108 Q C -3.067 172.792 176.000 -0.235 0.000 1.058 108 Q CA -2.404 53.204 55.803 -0.326 0.000 0.854 108 Q CB 0.126 28.587 28.738 -0.463 0.000 1.441 108 Q HN 0.124 nan 8.270 nan 0.000 0.497 109 P HA 0.267 nan 4.420 nan 0.000 0.287 109 P C -1.377 175.964 177.300 0.068 0.000 1.296 109 P CA -0.824 62.267 63.100 -0.015 0.000 0.811 109 P CB 0.546 32.242 31.700 -0.006 0.000 1.211 110 K N 0.369 120.852 120.400 0.138 0.000 2.336 110 K HA 0.427 4.747 4.320 -0.000 0.000 0.290 110 K C -0.324 176.387 176.600 0.185 0.000 1.067 110 K CA -0.078 56.344 56.287 0.224 0.000 0.962 110 K CB -0.361 32.253 32.500 0.190 0.000 1.008 110 K HN 0.415 nan 8.250 nan 0.000 0.467 111 A N 3.093 126.057 122.820 0.240 0.000 2.260 111 A HA 0.509 4.829 4.320 -0.000 0.000 0.312 111 A C -0.002 177.608 177.584 0.043 0.000 1.321 111 A CA -0.682 51.442 52.037 0.145 0.000 0.928 111 A CB 0.614 19.707 19.000 0.154 0.000 1.158 111 A HN 0.756 nan 8.150 nan 0.000 0.542 112 A N 5.310 128.103 122.820 -0.045 0.000 2.477 112 A HA 0.585 4.905 4.320 -0.000 0.000 0.246 112 A C -1.948 175.533 177.584 -0.172 0.000 1.078 112 A CA -1.072 50.836 52.037 -0.214 0.000 0.770 112 A CB -0.298 18.649 19.000 -0.088 0.000 1.011 112 A HN 0.668 nan 8.150 nan 0.000 0.494 113 P HA 0.168 nan 4.420 nan 0.000 0.274 113 P C -0.424 176.845 177.300 -0.053 0.000 1.237 113 P CA -0.156 62.889 63.100 -0.092 0.000 0.793 113 P CB 1.184 32.672 31.700 -0.352 0.000 0.977 114 S N 1.186 116.897 115.700 0.018 0.000 2.718 114 S HA 0.394 4.864 4.470 -0.000 0.000 0.294 114 S C -0.766 173.819 174.600 -0.026 0.000 1.157 114 S CA -0.630 57.567 58.200 -0.005 0.000 1.121 114 S CB -0.211 63.002 63.200 0.022 0.000 1.015 114 S HN 0.160 nan 8.310 nan 0.000 0.479 115 V N 4.985 124.856 119.914 -0.070 0.000 2.427 115 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 115 V C 0.168 176.180 176.094 -0.137 0.000 1.034 115 V CA -0.448 61.782 62.300 -0.117 0.000 0.893 115 V CB 1.579 33.313 31.823 -0.148 0.000 0.982 115 V HN 0.873 nan 8.190 nan 0.000 0.452 116 T N 5.764 120.195 114.554 -0.205 0.000 2.893 116 T HA 0.640 4.990 4.350 -0.000 0.000 0.293 116 T C -1.126 173.293 174.700 -0.467 0.000 1.027 116 T CA -0.389 61.537 62.100 -0.290 0.000 0.988 116 T CB 1.802 70.487 68.868 -0.305 0.000 1.043 116 T HN 0.442 nan 8.240 nan 0.000 0.461 117 L N 3.704 124.678 121.223 -0.415 0.000 2.415 117 L HA 0.650 4.990 4.340 -0.000 0.000 0.268 117 L C -1.731 174.988 176.870 -0.251 0.000 0.984 117 L CA -0.798 53.834 54.840 -0.347 0.000 0.853 117 L CB 0.232 42.207 42.059 -0.140 0.000 1.215 117 L HN 0.488 nan 8.230 nan 0.000 0.419 118 F N 5.647 125.615 119.950 0.030 0.000 2.410 118 F HA 0.640 5.167 4.527 -0.000 0.000 0.348 118 F C -1.869 173.913 175.800 -0.030 0.000 1.106 118 F CA -2.526 55.482 58.000 0.014 0.000 1.163 118 F CB -0.000 39.004 39.000 0.007 0.000 1.129 118 F HN 0.388 nan 8.300 nan 0.000 0.516 119 P HA 0.205 nan 4.420 nan 0.000 0.281 119 P C -2.526 174.649 177.300 -0.209 0.000 1.249 119 P CA -1.489 61.539 63.100 -0.120 0.000 0.810 119 P CB -0.045 31.709 31.700 0.090 0.000 1.008 120 P HA -0.062 nan 4.420 nan 0.000 0.260 120 P C -0.050 177.135 177.300 -0.191 0.000 1.172 120 P CA 0.531 63.398 63.100 -0.388 0.000 0.760 120 P CB -0.095 31.214 31.700 -0.651 0.000 0.773 121 S N 1.618 117.257 115.700 -0.103 0.000 2.564 121 S HA 0.080 4.550 4.470 -0.000 0.000 0.278 121 S C 1.661 176.244 174.600 -0.028 0.000 1.333 121 S CA 0.056 58.227 58.200 -0.049 0.000 1.048 121 S CB 0.541 63.711 63.200 -0.050 0.000 0.900 121 S HN 0.523 nan 8.310 nan 0.000 0.505 122 S N 1.650 117.352 115.700 0.004 0.000 2.365 122 S HA -0.282 4.188 4.470 -0.000 0.000 0.225 122 S C 1.594 176.198 174.600 0.007 0.000 1.039 122 S CA 1.420 59.633 58.200 0.022 0.000 1.033 122 S CB -1.026 62.194 63.200 0.034 0.000 0.887 122 S HN 0.889 nan 8.310 nan 0.000 0.447 123 E N 1.060 121.257 120.200 -0.004 0.000 2.209 123 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 123 E C 2.192 178.783 176.600 -0.014 0.000 0.993 123 E CA 1.185 57.580 56.400 -0.009 0.000 0.819 123 E CB -0.148 29.543 29.700 -0.015 0.000 0.745 123 E HN 0.797 nan 8.360 nan 0.000 0.477 124 E N 0.250 120.436 120.200 -0.024 0.000 2.016 124 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 124 E C 2.309 178.898 176.600 -0.019 0.000 0.985 124 E CA 0.716 57.097 56.400 -0.031 0.000 0.802 124 E CB -0.050 29.619 29.700 -0.052 0.000 0.762 124 E HN 0.279 nan 8.360 nan 0.000 0.448 125 L N 0.786 122.002 121.223 -0.010 0.000 2.081 125 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 125 L C 2.683 179.565 176.870 0.021 0.000 1.080 125 L CA 1.372 56.222 54.840 0.016 0.000 0.754 125 L CB -0.421 41.666 42.059 0.046 0.000 0.893 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 Q N -0.540 119.270 119.800 0.016 0.000 2.297 126 Q HA -0.135 4.205 4.340 -0.000 0.000 0.208 126 Q C 1.672 177.677 176.000 0.008 0.000 0.981 126 Q CA 1.245 57.057 55.803 0.014 0.000 0.876 126 Q CB -0.087 28.658 28.738 0.011 0.000 0.921 126 Q HN 0.559 nan 8.270 nan 0.000 0.446 127 A N 0.716 123.537 122.820 0.002 0.000 2.507 127 A HA 0.116 4.436 4.320 -0.000 0.000 0.270 127 A C 0.179 177.762 177.584 -0.000 0.000 1.318 127 A CA -0.135 51.901 52.037 -0.002 0.000 0.924 127 A CB -0.192 18.803 19.000 -0.009 0.000 1.061 127 A HN 0.464 nan 8.150 nan 0.000 0.516 128 N N -0.281 118.423 118.700 0.007 0.000 2.714 128 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 128 N C -0.574 174.939 175.510 0.005 0.000 1.024 128 N CA 1.560 54.618 53.050 0.013 0.000 0.726 128 N CB -1.210 37.286 38.487 0.015 0.000 0.908 128 N HN 0.699 nan 8.380 nan 0.000 0.542 129 K N -0.450 119.947 120.400 -0.005 0.000 2.495 129 K HA 0.906 5.226 4.320 -0.000 0.000 0.268 129 K C -1.212 175.365 176.600 -0.039 0.000 1.008 129 K CA -0.467 55.806 56.287 -0.022 0.000 0.882 129 K CB 1.955 34.434 32.500 -0.035 0.000 1.443 129 K HN 0.176 nan 8.250 nan 0.000 0.447 130 A N 0.608 123.387 122.820 -0.067 0.000 2.515 130 A HA 0.821 5.141 4.320 -0.000 0.000 0.298 130 A C -1.365 176.121 177.584 -0.164 0.000 1.059 130 A CA -0.625 51.333 52.037 -0.131 0.000 0.698 130 A CB 1.920 20.843 19.000 -0.128 0.000 1.289 130 A HN 0.488 nan 8.150 nan 0.000 0.404 131 T N 1.577 116.005 114.554 -0.210 0.000 3.105 131 T HA 0.486 4.836 4.350 -0.000 0.000 0.321 131 T C -1.176 173.399 174.700 -0.208 0.000 1.135 131 T CA -0.324 61.665 62.100 -0.185 0.000 1.053 131 T CB 0.895 69.708 68.868 -0.091 0.000 1.133 131 T HN 0.488 nan 8.240 nan 0.000 0.463 132 L N 2.613 123.693 121.223 -0.239 0.000 2.289 132 L HA 0.679 5.019 4.340 -0.000 0.000 0.285 132 L C -0.360 176.556 176.870 0.076 0.000 1.049 132 L CA -0.718 54.038 54.840 -0.141 0.000 0.804 132 L CB 1.473 43.431 42.059 -0.168 0.000 1.195 132 L HN 0.416 nan 8.230 nan 0.000 0.428 133 V N 2.462 122.469 119.914 0.155 0.000 2.350 133 V HA 0.240 4.360 4.120 -0.000 0.000 0.285 133 V C -0.449 175.636 176.094 -0.014 0.000 1.014 133 V CA -0.586 61.814 62.300 0.167 0.000 0.831 133 V CB 1.483 33.520 31.823 0.356 0.000 1.000 133 V HN 0.877 nan 8.190 nan 0.000 0.433 134 c N 7.975 126.546 118.600 -0.049 0.000 2.264 134 c HA 0.676 5.246 4.570 -0.000 0.000 0.324 134 c C -0.241 173.701 174.090 -0.247 0.000 1.267 134 c CA -0.553 55.655 56.329 -0.201 0.000 1.618 134 c CB -0.973 41.377 42.510 -0.267 0.000 2.278 134 c HN 0.827 nan 8.230 nan 0.000 0.499 135 L N 7.344 128.399 121.223 -0.280 0.000 2.313 135 L HA 0.633 4.973 4.340 -0.000 0.000 0.283 135 L C -0.598 176.209 176.870 -0.104 0.000 1.013 135 L CA -0.555 54.191 54.840 -0.157 0.000 0.816 135 L CB 1.361 43.360 42.059 -0.100 0.000 1.236 135 L HN 0.467 nan 8.230 nan 0.000 0.419 136 I N 1.685 122.251 120.570 -0.006 0.000 2.493 136 I HA 0.506 4.676 4.170 -0.000 0.000 0.298 136 I C 0.154 176.412 176.117 0.235 0.000 0.998 136 I CA 0.143 61.484 61.300 0.067 0.000 1.137 136 I CB 2.057 40.075 38.000 0.031 0.000 1.310 136 I HN 0.477 nan 8.210 nan 0.000 0.445 137 S N 2.584 118.432 115.700 0.247 0.000 2.595 137 S HA 0.389 4.859 4.470 -0.000 0.000 0.281 137 S C -1.098 173.634 174.600 0.219 0.000 1.117 137 S CA -0.603 57.714 58.200 0.195 0.000 0.873 137 S CB 1.443 64.692 63.200 0.083 0.000 1.108 137 S HN 0.770 nan 8.310 nan 0.000 0.477 138 D N 1.431 121.860 120.400 0.048 0.000 2.697 138 D HA -0.181 4.459 4.640 -0.000 0.000 0.235 138 D C -0.554 175.802 176.300 0.095 0.000 1.167 138 D CA 1.116 55.123 54.000 0.011 0.000 0.656 138 D CB -1.445 39.369 40.800 0.024 0.000 1.025 138 D HN 0.390 nan 8.370 nan 0.000 0.419 139 F N -1.223 118.779 119.950 0.085 0.000 2.538 139 F HA 0.761 5.288 4.527 0.000 0.000 0.325 139 F C -0.775 175.229 175.800 0.340 0.000 1.066 139 F CA -1.433 56.622 58.000 0.092 0.000 0.946 139 F CB 1.592 40.545 39.000 -0.078 0.000 1.199 139 F HN -0.085 nan 8.300 nan 0.000 0.473 140 Y N 2.075 122.625 120.300 0.416 0.000 2.436 140 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 140 Y C -2.944 173.209 175.900 0.422 0.000 1.138 140 Y CA -2.337 55.995 58.100 0.387 0.000 1.042 140 Y CB 2.470 41.056 38.460 0.211 0.000 1.302 140 Y HN 0.457 nan 8.280 nan 0.000 0.439 141 P HA 0.107 nan 4.420 nan 0.000 0.269 141 P C -0.227 177.054 177.300 -0.031 0.000 1.217 141 P CA 0.192 63.051 63.100 -0.402 0.000 0.783 141 P CB 0.676 32.205 31.700 -0.285 0.000 0.898 142 G N 0.936 109.532 108.800 -0.340 0.000 2.821 142 G HA2 0.441 4.401 3.960 -0.000 0.000 0.289 142 G HA3 0.441 4.401 3.960 -0.000 0.000 0.289 142 G C -0.391 174.454 174.900 -0.092 0.000 0.771 142 G CA 0.103 44.959 45.100 -0.406 0.000 1.908 142 G HN 0.617 nan 8.290 nan 0.000 0.539 143 A N 1.427 124.399 122.820 0.253 0.000 2.513 143 A HA 0.600 4.920 4.320 -0.000 0.000 0.285 143 A C -0.599 176.934 177.584 -0.085 0.000 1.047 143 A CA -0.399 51.647 52.037 0.014 0.000 0.864 143 A CB 0.855 19.781 19.000 -0.123 0.000 1.373 143 A HN 1.485 nan 8.150 nan 0.000 0.403 144 V N -0.557 119.291 119.914 -0.110 0.000 2.914 144 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 144 V C -0.250 175.768 176.094 -0.127 0.000 1.084 144 V CA -0.703 61.472 62.300 -0.209 0.000 0.963 144 V CB 1.703 33.295 31.823 -0.385 0.000 1.025 144 V HN 0.763 nan 8.190 nan 0.000 0.432 145 T N 2.335 116.814 114.554 -0.124 0.000 2.779 145 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 145 T C -0.345 174.293 174.700 -0.104 0.000 0.987 145 T CA -0.433 61.616 62.100 -0.085 0.000 0.966 145 T CB 1.498 70.326 68.868 -0.068 0.000 0.933 145 T HN 0.701 nan 8.240 nan 0.000 0.442 146 V N 2.313 122.178 119.914 -0.081 0.000 2.483 146 V HA 0.855 4.975 4.120 -0.000 0.000 0.295 146 V C 0.172 176.219 176.094 -0.078 0.000 1.035 146 V CA -0.772 61.452 62.300 -0.126 0.000 0.896 146 V CB 1.357 33.114 31.823 -0.109 0.000 0.986 146 V HN 1.122 nan 8.190 nan 0.000 0.447 147 A N 3.664 126.392 122.820 -0.153 0.000 2.413 147 A HA 0.910 5.230 4.320 -0.000 0.000 0.307 147 A C -1.912 175.578 177.584 -0.155 0.000 1.087 147 A CA -0.598 51.408 52.037 -0.050 0.000 0.750 147 A CB 1.316 20.301 19.000 -0.026 0.000 1.296 147 A HN 0.791 nan 8.150 nan 0.000 0.423 148 W N 1.144 122.451 121.300 0.011 0.000 2.739 148 W HA 0.613 5.273 4.660 -0.000 0.000 0.331 148 W C -0.127 176.427 176.519 0.058 0.000 1.049 148 W CA -0.285 57.081 57.345 0.036 0.000 1.234 148 W CB 2.064 31.545 29.460 0.035 0.000 1.404 148 W HN 0.512 nan 8.180 nan 0.000 0.477 149 K N 2.035 122.619 120.400 0.308 0.000 2.375 149 K HA 0.847 5.167 4.320 -0.000 0.000 0.249 149 K C -0.980 175.749 176.600 0.216 0.000 0.942 149 K CA -1.225 55.186 56.287 0.206 0.000 0.806 149 K CB 2.430 34.992 32.500 0.103 0.000 1.227 149 K HN 0.463 nan 8.250 nan 0.000 0.430 150 A N 2.306 125.173 122.820 0.078 0.000 2.273 150 A HA 0.351 4.671 4.320 -0.000 0.000 0.315 150 A C 0.280 177.776 177.584 -0.147 0.000 1.256 150 A CA -0.343 51.572 52.037 -0.204 0.000 0.851 150 A CB 0.138 18.960 19.000 -0.296 0.000 1.172 150 A HN 0.930 nan 8.150 nan 0.000 0.508 151 D N 1.601 121.883 120.400 -0.197 0.000 3.766 151 D HA -0.323 4.317 4.640 -0.000 0.000 0.209 151 D C 0.874 177.155 176.300 -0.030 0.000 1.574 151 D CA 2.796 56.746 54.000 -0.084 0.000 2.260 151 D CB -0.962 39.813 40.800 -0.042 0.000 1.304 151 D HN 1.460 nan 8.370 nan 0.000 0.415 152 S N -1.971 113.723 115.700 -0.009 0.000 2.923 152 S HA 0.141 4.611 4.470 -0.000 0.000 0.193 152 S C -0.529 174.087 174.600 0.027 0.000 0.775 152 S CA -0.153 58.054 58.200 0.012 0.000 1.205 152 S CB 0.056 63.260 63.200 0.006 0.000 1.330 152 S HN 0.125 nan 8.310 nan 0.000 0.555 153 S N 4.392 120.113 115.700 0.035 0.000 2.416 153 S HA 0.490 4.960 4.470 -0.000 0.000 0.287 153 S C -2.676 171.971 174.600 0.079 0.000 1.139 153 S CA -0.891 57.342 58.200 0.054 0.000 1.058 153 S CB 0.630 63.870 63.200 0.066 0.000 0.967 153 S HN 0.308 nan 8.310 nan 0.000 0.495 154 P HA 0.050 nan 4.420 nan 0.000 0.264 154 P C -0.550 176.810 177.300 0.100 0.000 1.236 154 P CA 0.010 63.164 63.100 0.091 0.000 0.811 154 P CB 0.293 32.032 31.700 0.065 0.000 0.840 155 V N 5.656 125.652 119.914 0.137 0.000 2.407 155 V HA 0.291 4.411 4.120 -0.000 0.000 0.278 155 V C 1.030 177.189 176.094 0.109 0.000 1.037 155 V CA -0.215 62.153 62.300 0.113 0.000 0.900 155 V CB 1.095 32.984 31.823 0.111 0.000 0.983 155 V HN 0.396 nan 8.190 nan 0.000 0.459 156 R N 4.224 124.765 120.500 0.068 0.000 2.254 156 R HA 0.462 4.802 4.340 -0.000 0.000 0.193 156 R C 0.702 177.012 176.300 0.016 0.000 0.929 156 R CA 0.612 56.747 56.100 0.059 0.000 1.038 156 R CB 0.660 30.991 30.300 0.051 0.000 1.009 156 R HN 0.770 nan 8.270 nan 0.000 0.512 157 A N 0.168 122.985 122.820 -0.005 0.000 2.301 157 A HA 0.548 4.868 4.320 -0.000 0.000 0.298 157 A C 0.822 178.359 177.584 -0.078 0.000 1.185 157 A CA 0.251 52.272 52.037 -0.027 0.000 0.830 157 A CB 0.646 19.640 19.000 -0.009 0.000 1.112 157 A HN 0.382 nan 8.150 nan 0.000 0.508 158 G N 1.203 109.954 108.800 -0.081 0.000 2.194 158 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.236 158 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.236 158 G C 0.330 175.136 174.900 -0.156 0.000 0.987 158 G CA 0.004 45.032 45.100 -0.120 0.000 0.635 158 G HN 1.258 nan 8.290 nan 0.000 0.520 159 V N 1.271 121.095 119.914 -0.148 0.000 2.843 159 V HA 0.495 4.615 4.120 -0.000 0.000 0.305 159 V C 0.128 176.222 176.094 -0.000 0.000 1.065 159 V CA 0.407 62.633 62.300 -0.123 0.000 1.116 159 V CB 1.549 33.361 31.823 -0.019 0.000 0.968 159 V HN 0.328 nan 8.190 nan 0.000 0.487 160 E N 2.206 122.455 120.200 0.080 0.000 2.361 160 E HA 0.336 4.686 4.350 -0.000 0.000 0.270 160 E C -0.962 175.775 176.600 0.230 0.000 0.911 160 E CA -0.346 56.144 56.400 0.151 0.000 0.818 160 E CB 1.964 31.761 29.700 0.161 0.000 1.332 160 E HN 0.669 nan 8.360 nan 0.000 0.402 161 T N 1.652 116.308 114.554 0.170 0.000 2.823 161 T HA 0.426 4.776 4.350 -0.000 0.000 0.279 161 T C 0.292 175.075 174.700 0.138 0.000 0.998 161 T CA -0.651 61.537 62.100 0.147 0.000 0.994 161 T CB 1.252 70.189 68.868 0.116 0.000 0.960 161 T HN 0.416 nan 8.240 nan 0.000 0.448 162 T N 0.391 115.033 114.554 0.146 0.000 2.904 162 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 162 T C 0.583 175.349 174.700 0.111 0.000 1.018 162 T CA -0.946 61.237 62.100 0.138 0.000 1.075 162 T CB 0.235 69.201 68.868 0.164 0.000 0.986 162 T HN 0.625 nan 8.240 nan 0.000 0.523 163 T N 1.378 115.990 114.554 0.096 0.000 2.930 163 T HA 0.296 4.646 4.350 -0.000 0.000 0.306 163 T C -2.467 172.301 174.700 0.113 0.000 1.045 163 T CA -1.337 60.814 62.100 0.085 0.000 1.134 163 T CB -0.561 68.344 68.868 0.062 0.000 0.961 163 T HN 0.467 nan 8.240 nan 0.000 0.545 164 P HA 0.078 nan 4.420 nan 0.000 0.260 164 P C -0.264 177.146 177.300 0.184 0.000 1.172 164 P CA 0.150 63.355 63.100 0.174 0.000 0.760 164 P CB 0.166 31.925 31.700 0.099 0.000 0.773 165 S N 2.283 118.123 115.700 0.233 0.000 2.509 165 S HA 0.445 4.915 4.470 -0.000 0.000 0.297 165 S C -0.256 174.477 174.600 0.222 0.000 1.118 165 S CA -1.115 57.221 58.200 0.227 0.000 1.074 165 S CB 1.603 64.877 63.200 0.124 0.000 1.038 165 S HN 0.305 nan 8.310 nan 0.000 0.498 166 K N 1.627 122.093 120.400 0.110 0.000 2.368 166 K HA 0.140 4.460 4.320 -0.000 0.000 0.282 166 K C -0.116 176.364 176.600 -0.201 0.000 1.035 166 K CA -0.023 56.071 56.287 -0.321 0.000 0.973 166 K CB 0.405 32.748 32.500 -0.261 0.000 0.957 166 K HN 0.677 nan 8.250 nan 0.000 0.474 167 Q N 1.258 120.892 119.800 -0.277 0.000 2.212 167 Q HA 0.062 4.402 4.340 -0.000 0.000 0.238 167 Q C 1.225 177.146 176.000 -0.132 0.000 0.955 167 Q CA 0.029 55.737 55.803 -0.160 0.000 0.906 167 Q CB 1.514 30.157 28.738 -0.158 0.000 1.215 167 Q HN 0.940 nan 8.270 nan 0.000 0.478 168 S N 0.906 116.557 115.700 -0.081 0.000 2.392 168 S HA -0.297 4.173 4.470 -0.000 0.000 0.232 168 S C 1.044 175.599 174.600 -0.076 0.000 1.041 168 S CA 2.130 60.293 58.200 -0.063 0.000 1.026 168 S CB -0.659 62.517 63.200 -0.042 0.000 0.845 168 S HN 0.841 nan 8.310 nan 0.000 0.465 169 N N 1.210 119.857 118.700 -0.089 0.000 2.421 169 N HA 0.114 4.854 4.740 -0.000 0.000 0.201 169 N C -0.021 175.415 175.510 -0.123 0.000 1.198 169 N CA 0.338 53.334 53.050 -0.091 0.000 0.838 169 N CB -0.443 37.999 38.487 -0.075 0.000 1.011 169 N HN 0.309 nan 8.380 nan 0.000 0.463 170 N N -1.273 117.333 118.700 -0.156 0.000 2.800 170 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 170 N C -0.918 174.428 175.510 -0.274 0.000 1.078 170 N CA 0.996 53.929 53.050 -0.196 0.000 0.804 170 N CB -1.133 37.277 38.487 -0.127 0.000 1.135 170 N HN 0.605 nan 8.380 nan 0.000 0.565 171 K N -0.689 119.526 120.400 -0.308 0.000 2.258 171 K HA 0.497 4.817 4.320 -0.000 0.000 0.236 171 K C -0.517 175.725 176.600 -0.597 0.000 1.008 171 K CA -0.518 55.582 56.287 -0.311 0.000 0.869 171 K CB 0.923 33.338 32.500 -0.142 0.000 1.171 171 K HN -0.054 nan 8.250 nan 0.000 0.447 172 Y N 0.090 120.127 120.300 -0.439 0.000 2.361 172 Y HA 0.491 5.041 4.550 -0.000 0.000 0.332 172 Y C 0.205 175.532 175.900 -0.955 0.000 1.101 172 Y CA -0.632 57.018 58.100 -0.750 0.000 1.137 172 Y CB 1.919 39.843 38.460 -0.893 0.000 1.207 172 Y HN 0.557 nan 8.280 nan 0.000 0.463 173 A N 1.771 124.443 122.820 -0.247 0.000 2.346 173 A HA 1.004 5.324 4.320 -0.000 0.000 0.313 173 A C -1.043 176.676 177.584 0.224 0.000 1.140 173 A CA -0.183 51.867 52.037 0.021 0.000 0.826 173 A CB 1.291 20.313 19.000 0.036 0.000 1.332 173 A HN 1.020 nan 8.150 nan 0.000 0.457 174 A N -0.347 122.634 122.820 0.267 0.000 2.583 174 A HA 0.738 5.058 4.320 -0.000 0.000 0.292 174 A C -0.709 176.928 177.584 0.088 0.000 1.045 174 A CA 0.183 52.349 52.037 0.214 0.000 0.672 174 A CB 0.599 19.779 19.000 0.301 0.000 1.283 174 A HN 2.354 nan 8.150 nan 0.000 0.419 175 S N 0.108 115.816 115.700 0.013 0.000 2.614 175 S HA 0.784 5.254 4.470 -0.000 0.000 0.275 175 S C -0.574 173.858 174.600 -0.280 0.000 1.161 175 S CA -0.279 57.815 58.200 -0.176 0.000 0.969 175 S CB 1.538 64.607 63.200 -0.218 0.000 1.059 175 S HN 1.484 nan 8.310 nan 0.000 0.482 176 S N 1.163 116.692 115.700 -0.284 0.000 2.651 176 S HA 0.808 5.278 4.470 -0.000 0.000 0.291 176 S C -1.755 172.660 174.600 -0.308 0.000 1.141 176 S CA -0.540 57.604 58.200 -0.093 0.000 1.027 176 S CB 0.452 63.837 63.200 0.309 0.000 1.043 176 S HN 0.644 nan 8.310 nan 0.000 0.530 177 Y N 2.160 122.560 120.300 0.166 0.000 2.331 177 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 177 Y C -0.524 175.186 175.900 -0.318 0.000 1.020 177 Y CA -0.904 57.186 58.100 -0.017 0.000 1.136 177 Y CB 1.035 39.480 38.460 -0.025 0.000 1.157 177 Y HN 0.318 nan 8.280 nan 0.000 0.444 178 L N 3.815 124.694 121.223 -0.574 0.000 2.282 178 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 178 L C 0.007 176.596 176.870 -0.468 0.000 1.075 178 L CA 0.313 54.647 54.840 -0.843 0.000 0.839 178 L CB 0.276 41.391 42.059 -1.574 0.000 1.219 178 L HN 0.632 nan 8.230 nan 0.000 0.434 179 S N 5.062 120.578 115.700 -0.307 0.000 2.584 179 S HA 0.757 5.227 4.470 -0.000 0.000 0.273 179 S C 0.177 174.656 174.600 -0.202 0.000 1.311 179 S CA -0.269 57.803 58.200 -0.212 0.000 1.034 179 S CB 1.313 64.429 63.200 -0.141 0.000 0.939 179 S HN 0.540 nan 8.310 nan 0.000 0.513 180 L N 0.722 121.854 121.223 -0.151 0.000 2.598 180 L HA 0.617 4.957 4.340 -0.000 0.000 0.246 180 L C -0.527 176.326 176.870 -0.028 0.000 1.124 180 L CA -1.118 53.670 54.840 -0.086 0.000 1.019 180 L CB 1.589 43.594 42.059 -0.090 0.000 1.583 180 L HN 0.633 nan 8.230 nan 0.000 0.386 181 T N -3.977 110.597 114.554 0.032 0.000 2.893 181 T HA 0.426 4.776 4.350 -0.000 0.000 0.291 181 T C -2.533 172.238 174.700 0.119 0.000 1.028 181 T CA -1.918 60.215 62.100 0.055 0.000 0.995 181 T CB 2.030 70.931 68.868 0.055 0.000 1.051 181 T HN 0.203 nan 8.240 nan 0.000 0.470 182 P HA -0.112 nan 4.420 nan 0.000 0.221 182 P C 1.364 178.786 177.300 0.204 0.000 1.145 182 P CA 0.877 64.092 63.100 0.192 0.000 0.795 182 P CB 0.138 31.922 31.700 0.140 0.000 0.775 183 E N 0.308 120.597 120.200 0.148 0.000 2.038 183 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 183 E C 1.991 178.703 176.600 0.186 0.000 1.000 183 E CA 1.334 57.811 56.400 0.128 0.000 0.803 183 E CB -0.993 28.762 29.700 0.093 0.000 0.750 183 E HN 0.471 nan 8.360 nan 0.000 0.448 184 Q N 0.060 120.009 119.800 0.248 0.000 1.993 184 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 184 Q C 2.156 178.506 176.000 0.583 0.000 0.984 184 Q CA 1.267 57.312 55.803 0.403 0.000 0.837 184 Q CB -0.512 28.428 28.738 0.337 0.000 0.902 184 Q HN 0.469 nan 8.270 nan 0.000 0.423 185 W N 2.075 123.547 121.300 0.287 0.000 2.321 185 W HA -0.252 4.408 4.660 0.000 0.000 0.285 185 W C 1.063 177.770 176.519 0.314 0.000 1.213 185 W CA 1.338 58.883 57.345 0.332 0.000 1.205 185 W CB 0.142 29.682 29.460 0.134 0.000 1.134 185 W HN 0.119 nan 8.180 nan 0.000 0.549 186 K N -0.159 120.325 120.400 0.139 0.000 2.284 186 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 186 K C 2.098 178.678 176.600 -0.033 0.000 1.048 186 K CA 1.168 57.428 56.287 -0.044 0.000 0.987 186 K CB -0.239 32.272 32.500 0.018 0.000 0.800 186 K HN -0.010 nan 8.250 nan 0.000 0.486 187 S N 0.365 116.091 115.700 0.043 0.000 2.603 187 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 187 S C -0.083 174.251 174.600 -0.443 0.000 0.972 187 S CA 0.083 58.187 58.200 -0.161 0.000 0.935 187 S CB -0.418 62.675 63.200 -0.177 0.000 0.769 187 S HN 0.218 nan 8.310 nan 0.000 0.536 188 H N 0.061 119.049 119.070 -0.137 0.000 2.717 188 H HA 0.532 5.088 4.556 -0.000 0.000 0.366 188 H C -0.583 174.580 175.328 -0.274 0.000 1.132 188 H CA -0.814 55.093 56.048 -0.235 0.000 1.180 188 H CB 0.975 30.479 29.762 -0.430 0.000 1.678 188 H HN 0.005 nan 8.280 nan 0.000 0.537 189 R N 2.380 122.811 120.500 -0.116 0.000 3.266 189 R HA 0.352 4.692 4.340 -0.000 0.000 0.224 189 R C -0.777 175.440 176.300 -0.138 0.000 1.525 189 R CA -0.019 56.000 56.100 -0.135 0.000 1.364 189 R CB -0.159 30.083 30.300 -0.096 0.000 1.276 189 R HN 0.813 nan 8.270 nan 0.000 0.660 190 S N 1.249 116.832 115.700 -0.196 0.000 3.000 190 S HA -0.135 4.335 4.470 -0.000 0.000 0.826 190 S C -1.686 172.796 174.600 -0.196 0.000 0.910 190 S CA -0.780 57.352 58.200 -0.114 0.000 1.391 190 S CB -0.243 62.933 63.200 -0.040 0.000 0.990 190 S HN 0.438 nan 8.310 nan 0.000 0.237 191 Y N 1.376 121.774 120.300 0.163 0.000 2.524 191 Y HA 0.705 5.255 4.550 0.000 0.000 0.347 191 Y C 0.399 176.419 175.900 0.201 0.000 1.005 191 Y CA -0.430 57.805 58.100 0.225 0.000 1.025 191 Y CB 2.767 41.458 38.460 0.385 0.000 1.275 191 Y HN 0.861 nan 8.280 nan 0.000 0.460 192 S N 0.777 116.683 115.700 0.343 0.000 2.566 192 S HA 0.550 5.020 4.470 -0.000 0.000 0.298 192 S C -1.468 173.114 174.600 -0.031 0.000 1.083 192 S CA -0.675 57.605 58.200 0.134 0.000 0.978 192 S CB 1.851 65.085 63.200 0.055 0.000 1.073 192 S HN 0.714 nan 8.310 nan 0.000 0.491 193 c N 1.987 120.416 118.600 -0.285 0.000 2.351 193 c HA 0.656 5.226 4.570 -0.000 0.000 0.326 193 c C -0.452 173.385 174.090 -0.422 0.000 1.272 193 c CA -0.242 55.676 56.329 -0.685 0.000 1.650 193 c CB 0.560 42.592 42.510 -0.797 0.000 2.257 193 c HN 0.957 nan 8.230 nan 0.000 0.505 194 Q N 3.985 123.530 119.800 -0.425 0.000 2.558 194 Q HA 0.533 4.873 4.340 -0.000 0.000 0.252 194 Q C -1.364 174.504 176.000 -0.220 0.000 1.015 194 Q CA -0.196 55.461 55.803 -0.245 0.000 0.720 194 Q CB 1.195 29.838 28.738 -0.158 0.000 1.215 194 Q HN 0.698 nan 8.270 nan 0.000 0.500 195 V N 3.301 123.093 119.914 -0.204 0.000 2.333 195 V HA 0.381 4.501 4.120 -0.000 0.000 0.274 195 V C -0.017 175.996 176.094 -0.134 0.000 1.028 195 V CA -0.544 61.642 62.300 -0.191 0.000 0.851 195 V CB 1.239 32.925 31.823 -0.228 0.000 1.000 195 V HN 0.681 nan 8.190 nan 0.000 0.456 196 T N 4.707 119.194 114.554 -0.111 0.000 2.771 196 T HA 0.383 4.733 4.350 -0.000 0.000 0.291 196 T C -0.382 174.282 174.700 -0.061 0.000 0.954 196 T CA -0.191 61.865 62.100 -0.073 0.000 1.045 196 T CB 0.476 69.304 68.868 -0.066 0.000 0.917 196 T HN 0.739 nan 8.240 nan 0.000 0.484 197 H N 2.758 121.743 119.070 -0.143 0.000 2.840 197 H HA 0.187 4.743 4.556 -0.000 0.000 0.340 197 H C 0.080 175.360 175.328 -0.079 0.000 1.004 197 H CA -0.353 55.606 56.048 -0.149 0.000 1.288 197 H CB 0.962 30.601 29.762 -0.205 0.000 1.607 197 H HN 0.642 nan 8.280 nan 0.000 0.522 198 E N 3.289 123.231 120.200 -0.429 0.000 3.313 198 E HA -0.233 4.117 4.350 -0.000 0.000 0.283 198 E C 0.846 177.396 176.600 -0.083 0.000 0.941 198 E CA 1.661 57.915 56.400 -0.243 0.000 0.907 198 E CB -1.440 28.152 29.700 -0.179 0.000 1.458 198 E HN 1.114 nan 8.360 nan 0.000 0.463 199 G N -1.071 107.694 108.800 -0.058 0.000 2.164 199 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.154 199 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.154 199 G C -0.044 174.850 174.900 -0.010 0.000 1.014 199 G CA 0.301 45.382 45.100 -0.032 0.000 0.683 199 G HN 0.420 nan 8.290 nan 0.000 0.500 200 S N 0.087 115.792 115.700 0.008 0.000 2.614 200 S HA 0.695 5.165 4.470 -0.000 0.000 0.288 200 S C -0.228 174.368 174.600 -0.006 0.000 1.137 200 S CA 0.057 58.263 58.200 0.010 0.000 0.992 200 S CB 1.459 64.679 63.200 0.033 0.000 1.026 200 S HN 0.439 nan 8.310 nan 0.000 0.486 201 T N 4.263 118.801 114.554 -0.026 0.000 2.770 201 T HA 0.502 4.852 4.350 -0.000 0.000 0.297 201 T C 0.017 174.683 174.700 -0.057 0.000 0.997 201 T CA -0.537 61.533 62.100 -0.049 0.000 0.949 201 T CB 0.606 69.443 68.868 -0.052 0.000 0.941 201 T HN 0.548 nan 8.240 nan 0.000 0.457 202 V N 1.749 121.617 119.914 -0.076 0.000 2.850 202 V HA 0.880 5.000 4.120 -0.000 0.000 0.315 202 V C -0.294 175.737 176.094 -0.105 0.000 1.064 202 V CA -1.210 61.042 62.300 -0.080 0.000 0.979 202 V CB 1.611 33.388 31.823 -0.076 0.000 1.039 202 V HN 0.962 nan 8.190 nan 0.000 0.452 203 E N 1.376 121.519 120.200 -0.095 0.000 2.408 203 E HA 0.711 5.061 4.350 -0.000 0.000 0.275 203 E C -1.694 174.851 176.600 -0.091 0.000 0.935 203 E CA -1.286 55.045 56.400 -0.113 0.000 0.775 203 E CB 2.560 32.199 29.700 -0.102 0.000 1.277 203 E HN 0.493 nan 8.360 nan 0.000 0.455 204 K N 0.972 121.309 120.400 -0.105 0.000 2.375 204 K HA 0.553 4.873 4.320 -0.000 0.000 0.249 204 K C -1.185 175.396 176.600 -0.032 0.000 0.942 204 K CA -0.948 55.300 56.287 -0.066 0.000 0.806 204 K CB 2.276 34.724 32.500 -0.086 0.000 1.227 204 K HN 0.677 nan 8.250 nan 0.000 0.430 205 T N 0.871 115.437 114.554 0.020 0.000 2.965 205 T HA 0.328 4.678 4.350 -0.000 0.000 0.306 205 T C -0.396 174.377 174.700 0.122 0.000 0.991 205 T CA -0.760 61.383 62.100 0.072 0.000 1.001 205 T CB 1.085 69.982 68.868 0.048 0.000 0.984 205 T HN 0.399 nan 8.240 nan 0.000 0.446 206 V N 0.791 120.836 119.914 0.217 0.000 2.667 206 V HA 1.056 5.176 4.120 -0.000 0.000 0.308 206 V C -0.168 176.141 176.094 0.357 0.000 1.048 206 V CA -1.066 61.413 62.300 0.298 0.000 0.928 206 V CB 1.347 33.391 31.823 0.368 0.000 1.004 206 V HN 1.016 nan 8.190 nan 0.000 0.444 207 A N 3.709 126.671 122.820 0.236 0.000 2.384 207 A HA 0.939 5.259 4.320 -0.000 0.000 0.312 207 A C -1.911 175.565 177.584 -0.180 0.000 1.113 207 A CA -1.905 50.114 52.037 -0.030 0.000 0.779 207 A CB 1.478 20.454 19.000 -0.040 0.000 1.307 207 A HN 0.656 nan 8.150 nan 0.000 0.436 208 P HA -0.086 nan 4.420 nan 0.000 0.215 208 P C 0.651 177.899 177.300 -0.088 0.000 1.157 208 P CA 1.773 64.532 63.100 -0.567 0.000 0.874 208 P CB -0.301 30.987 31.700 -0.686 0.000 0.790 209 T N -0.596 113.906 114.554 -0.087 0.000 2.775 209 T HA 0.285 4.635 4.350 -0.000 0.000 0.287 209 T C -0.084 174.638 174.700 0.037 0.000 0.909 209 T CA -0.290 61.804 62.100 -0.011 0.000 1.081 209 T CB -0.014 68.837 68.868 -0.027 0.000 0.891 209 T HN 0.072 nan 8.240 nan 0.000 0.544 210 E N 2.041 122.284 120.200 0.072 0.000 2.759 210 E HA 0.440 4.790 4.350 -0.000 0.000 0.318 210 E C -0.479 176.166 176.600 0.074 0.000 1.093 210 E CA -0.635 55.812 56.400 0.078 0.000 0.762 210 E CB 1.186 30.951 29.700 0.109 0.000 1.543 210 E HN 1.039 nan 8.360 nan 0.000 0.381 211 C N 0.000 119.332 119.300 0.053 0.000 2.653 211 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 211 C CA 0.000 59.046 59.018 0.047 0.000 1.963 211 C CB 0.000 27.773 27.740 0.056 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568