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 3dsn_1_A DATA FIRST_RESID 9 DATA SEQUENCE SKEYGVTIGE SRIIYPLDAA GVMVSVKNTQ DYPVLIQSRI YDEXXXXXXX DATA SEQUENCE DPFVVTPPLF RLDAKQQNSL RIAQAGGVFP RDKESLKWLc VKGIPPKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGV FVQFAINNcI KLLVRPNELK GTPIQFAENL DATA SEQUENCE SWKVDGGKLI AENPSPFYMN IGELTFGGKS IPSHYIPPKS TWAFDLPKGL DATA SEQUENCE AGARNVSWRI INDQGGLDRL YSKNVTL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.609 174.600 0.014 0.000 1.055 9 S CA 0.000 58.216 58.200 0.026 0.000 1.107 9 S CB 0.000 63.219 63.200 0.032 0.000 0.593 10 K N -0.636 119.784 120.400 0.033 0.000 2.130 10 K HA 0.876 5.196 4.320 0.000 0.000 0.268 10 K C -0.041 176.504 176.600 -0.092 0.000 0.983 10 K CA -0.127 56.139 56.287 -0.034 0.000 0.893 10 K CB 0.342 32.866 32.500 0.040 0.000 1.066 10 K HN 1.613 nan 8.250 nan 0.000 0.450 11 E N 1.063 121.102 120.200 -0.268 0.000 2.248 11 E HA 0.733 5.083 4.350 0.000 0.000 0.267 11 E C -1.432 174.946 176.600 -0.369 0.000 0.877 11 E CA -0.780 55.510 56.400 -0.182 0.000 0.759 11 E CB 1.161 30.832 29.700 -0.049 0.000 1.182 11 E HN 0.616 nan 8.360 nan 0.000 0.418 12 Y N -0.617 119.757 120.300 0.125 0.000 2.581 12 Y HA 0.826 5.376 4.550 -0.000 0.000 0.345 12 Y C 0.654 176.582 175.900 0.047 0.000 1.036 12 Y CA -0.791 57.392 58.100 0.139 0.000 1.042 12 Y CB 3.216 41.756 38.460 0.132 0.000 1.289 12 Y HN 0.951 nan 8.280 nan 0.000 0.471 13 G N 0.459 109.367 108.800 0.180 0.000 2.617 13 G HA2 0.491 4.451 3.960 0.000 0.000 0.305 13 G HA3 0.491 4.451 3.960 0.000 0.000 0.305 13 G C -2.489 172.440 174.900 0.048 0.000 1.436 13 G CA -0.612 44.536 45.100 0.080 0.000 1.036 13 G HN 0.480 nan 8.290 nan 0.000 0.589 14 V N 1.451 121.394 119.914 0.049 0.000 2.531 14 V HA 0.737 4.857 4.120 0.000 0.000 0.301 14 V C -0.021 176.094 176.094 0.034 0.000 1.034 14 V CA -0.622 61.700 62.300 0.036 0.000 0.865 14 V CB 2.051 33.901 31.823 0.045 0.000 0.995 14 V HN 0.796 nan 8.190 nan 0.000 0.424 15 T N 6.115 120.687 114.554 0.029 0.000 2.779 15 T HA 0.651 5.001 4.350 0.000 0.000 0.280 15 T C -0.247 174.477 174.700 0.040 0.000 0.987 15 T CA -0.158 61.961 62.100 0.031 0.000 0.966 15 T CB 0.918 69.799 68.868 0.022 0.000 0.933 15 T HN 0.389 nan 8.240 nan 0.000 0.442 16 I N 1.929 122.525 120.570 0.043 0.000 2.385 16 I HA 0.352 4.522 4.170 0.000 0.000 0.294 16 I C 1.681 177.818 176.117 0.034 0.000 0.988 16 I CA -0.678 60.650 61.300 0.046 0.000 1.265 16 I CB 1.487 39.518 38.000 0.052 0.000 1.388 16 I HN 0.807 nan 8.210 nan 0.000 0.480 17 G N 4.672 113.491 108.800 0.031 0.000 2.498 17 G HA2 -0.087 3.873 3.960 0.000 0.000 0.219 17 G HA3 -0.087 3.873 3.960 0.000 0.000 0.219 17 G C 0.399 175.307 174.900 0.013 0.000 1.119 17 G CA 0.392 45.504 45.100 0.020 0.000 0.766 17 G HN 0.790 nan 8.290 nan 0.000 0.552 18 E N -1.184 119.023 120.200 0.013 0.000 2.416 18 E HA 0.463 4.813 4.350 0.000 0.000 0.273 18 E C 0.120 176.724 176.600 0.007 0.000 0.935 18 E CA -0.359 56.043 56.400 0.004 0.000 0.784 18 E CB 1.306 31.002 29.700 -0.007 0.000 1.301 18 E HN 0.053 nan 8.360 nan 0.000 0.454 19 S N 0.437 116.138 115.700 0.001 0.000 2.535 19 S HA 0.108 4.578 4.470 0.000 0.000 0.214 19 S C 0.570 175.156 174.600 -0.024 0.000 0.980 19 S CA -0.410 57.793 58.200 0.005 0.000 0.907 19 S CB -0.245 62.963 63.200 0.013 0.000 0.790 19 S HN 0.570 nan 8.310 nan 0.000 0.510 20 R N 0.045 120.518 120.500 -0.045 0.000 2.710 20 R HA 0.604 4.944 4.340 0.000 0.000 0.270 20 R C -2.020 174.232 176.300 -0.080 0.000 1.021 20 R CA -0.893 55.151 56.100 -0.093 0.000 0.889 20 R CB 0.505 30.734 30.300 -0.118 0.000 1.243 20 R HN 0.200 nan 8.270 nan 0.000 0.464 21 I N 2.199 122.702 120.570 -0.111 0.000 2.389 21 I HA 0.310 4.480 4.170 0.000 0.000 0.288 21 I C -0.197 175.870 176.117 -0.084 0.000 0.999 21 I CA -1.044 60.209 61.300 -0.078 0.000 1.129 21 I CB 1.804 39.766 38.000 -0.063 0.000 1.288 21 I HN 0.375 nan 8.210 nan 0.000 0.444 22 I N 6.932 127.470 120.570 -0.052 0.000 2.301 22 I HA 0.134 4.304 4.170 0.000 0.000 0.292 22 I C -0.563 175.550 176.117 -0.007 0.000 1.046 22 I CA -0.447 60.833 61.300 -0.034 0.000 1.282 22 I CB 0.022 38.006 38.000 -0.028 0.000 1.409 22 I HN 0.496 nan 8.210 nan 0.000 0.484 23 Y N 8.868 129.103 120.300 -0.107 0.000 2.369 23 Y HA 0.428 4.978 4.550 -0.000 0.000 0.337 23 Y C -2.154 173.729 175.900 -0.028 0.000 0.961 23 Y CA -2.345 55.713 58.100 -0.069 0.000 1.186 23 Y CB 1.383 39.770 38.460 -0.122 0.000 1.139 23 Y HN 0.429 nan 8.280 nan 0.000 0.494 24 P HA -0.050 nan 4.420 nan 0.000 0.266 24 P C -0.633 176.728 177.300 0.102 0.000 1.215 24 P CA -0.139 62.944 63.100 -0.027 0.000 0.763 24 P CB 0.475 32.113 31.700 -0.103 0.000 0.806 25 L N 4.543 125.848 121.223 0.137 0.000 2.559 25 L HA -0.030 4.310 4.340 0.000 0.000 0.282 25 L C 0.839 177.797 176.870 0.147 0.000 1.232 25 L CA 1.361 56.296 54.840 0.160 0.000 0.885 25 L CB -0.900 41.215 42.059 0.093 0.000 1.131 25 L HN 0.561 nan 8.230 nan 0.000 0.498 26 D N 0.715 121.223 120.400 0.180 0.000 2.837 26 D HA -0.223 4.417 4.640 0.000 0.000 0.195 26 D C 0.482 176.856 176.300 0.123 0.000 1.033 26 D CA 1.225 55.303 54.000 0.129 0.000 1.021 26 D CB -1.478 39.369 40.800 0.078 0.000 1.101 26 D HN 0.880 nan 8.370 nan 0.000 0.431 27 A N 0.601 123.493 122.820 0.121 0.000 2.483 27 A HA 0.531 4.851 4.320 0.000 0.000 0.238 27 A C 1.792 179.429 177.584 0.087 0.000 1.070 27 A CA 0.987 53.022 52.037 -0.003 0.000 0.770 27 A CB 0.568 19.416 19.000 -0.252 0.000 1.008 27 A HN 0.344 nan 8.150 nan 0.000 0.497 28 A N 2.173 125.015 122.820 0.038 0.000 1.859 28 A HA 0.343 4.663 4.320 0.000 0.000 0.217 28 A C 1.353 179.015 177.584 0.130 0.000 1.198 28 A CA 2.218 54.295 52.037 0.068 0.000 0.629 28 A CB -0.728 18.288 19.000 0.027 0.000 0.830 28 A HN 2.343 nan 8.150 nan 0.000 0.446 29 G N -3.370 105.470 108.800 0.067 0.000 2.506 29 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 29 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 29 G C -0.997 173.894 174.900 -0.014 0.000 1.425 29 G CA 0.066 45.248 45.100 0.136 0.000 0.788 29 G HN 1.376 nan 8.290 nan 0.000 0.490 30 V N -2.403 117.556 119.914 0.075 0.000 3.102 30 V HA 0.910 5.030 4.120 0.000 0.000 0.312 30 V C -0.342 175.782 176.094 0.049 0.000 1.135 30 V CA -1.294 61.009 62.300 0.005 0.000 1.022 30 V CB 2.115 33.919 31.823 -0.032 0.000 1.056 30 V HN 0.789 nan 8.190 nan 0.000 0.436 31 M N 2.549 122.159 119.600 0.017 0.000 2.508 31 M HA 0.788 5.268 4.480 0.000 0.000 0.327 31 M C -0.779 175.531 176.300 0.017 0.000 1.160 31 M CA -0.766 54.545 55.300 0.018 0.000 0.980 31 M CB 1.699 34.300 32.600 0.002 0.000 1.693 31 M HN 0.741 nan 8.290 nan 0.000 0.452 32 V N 1.944 121.873 119.914 0.025 0.000 2.808 32 V HA 0.554 4.674 4.120 0.000 0.000 0.308 32 V C -0.465 175.650 176.094 0.035 0.000 1.099 32 V CA -0.496 61.819 62.300 0.026 0.000 0.920 32 V CB 2.398 34.239 31.823 0.031 0.000 1.014 32 V HN 1.055 nan 8.190 nan 0.000 0.425 33 S N 5.568 121.287 115.700 0.031 0.000 2.565 33 S HA 0.738 5.208 4.470 0.000 0.000 0.276 33 S C -0.582 174.056 174.600 0.064 0.000 1.326 33 S CA -0.510 57.715 58.200 0.041 0.000 1.045 33 S CB 1.497 64.714 63.200 0.028 0.000 0.918 33 S HN 0.892 nan 8.310 nan 0.000 0.505 34 V N 2.671 122.642 119.914 0.095 0.000 2.588 34 V HA 0.565 4.685 4.120 0.000 0.000 0.304 34 V C -0.286 175.870 176.094 0.103 0.000 1.042 34 V CA -0.738 61.629 62.300 0.113 0.000 0.877 34 V CB 1.865 33.794 31.823 0.178 0.000 0.996 34 V HN 1.009 nan 8.190 nan 0.000 0.425 35 K N 3.556 123.995 120.400 0.064 0.000 2.413 35 K HA 0.440 4.760 4.320 0.000 0.000 0.257 35 K C -0.366 176.244 176.600 0.016 0.000 0.946 35 K CA -0.630 55.682 56.287 0.041 0.000 0.823 35 K CB 1.041 33.556 32.500 0.024 0.000 1.109 35 K HN 0.637 nan 8.250 nan 0.000 0.427 36 N N 2.890 121.590 118.700 0.001 0.000 2.415 36 N HA -0.012 4.728 4.740 0.000 0.000 0.250 36 N C 0.127 175.591 175.510 -0.076 0.000 1.127 36 N CA -0.031 52.990 53.050 -0.049 0.000 0.945 36 N CB 0.934 39.383 38.487 -0.063 0.000 1.196 36 N HN 0.670 nan 8.380 nan 0.000 0.499 37 T N -0.386 114.121 114.554 -0.079 0.000 3.169 37 T HA 0.125 4.475 4.350 0.000 0.000 0.250 37 T C 0.446 175.063 174.700 -0.139 0.000 1.111 37 T CA 0.078 62.131 62.100 -0.079 0.000 1.010 37 T CB 0.011 68.853 68.868 -0.043 0.000 0.984 37 T HN 0.263 nan 8.240 nan 0.000 0.537 38 Q N 2.196 121.842 119.800 -0.257 0.000 2.195 38 Q HA 0.333 4.673 4.340 0.000 0.000 0.250 38 Q C -0.055 175.709 176.000 -0.393 0.000 0.988 38 Q CA -0.539 55.002 55.803 -0.436 0.000 0.911 38 Q CB 1.194 29.374 28.738 -0.930 0.000 1.258 38 Q HN 0.505 nan 8.270 nan 0.000 0.475 39 D N -1.155 119.055 120.400 -0.317 0.000 2.370 39 D HA 0.090 4.730 4.640 0.000 0.000 0.230 39 D C -0.320 175.967 176.300 -0.022 0.000 1.143 39 D CA 0.013 53.940 54.000 -0.121 0.000 0.834 39 D CB -0.595 40.191 40.800 -0.022 0.000 0.944 39 D HN 0.376 nan 8.370 nan 0.000 0.504 40 Y N -3.156 117.133 120.300 -0.019 0.000 2.545 40 Y HA 0.675 5.224 4.550 -0.000 0.000 0.348 40 Y C -3.021 172.877 175.900 -0.003 0.000 1.002 40 Y CA -3.699 54.394 58.100 -0.012 0.000 1.039 40 Y CB 0.642 39.090 38.460 -0.021 0.000 1.271 40 Y HN -0.312 nan 8.280 nan 0.000 0.467 41 P HA 0.270 nan 4.420 nan 0.000 0.274 41 P C -0.601 176.795 177.300 0.160 0.000 1.231 41 P CA -0.181 62.977 63.100 0.096 0.000 0.790 41 P CB 2.060 33.807 31.700 0.078 0.000 0.951 42 V N -0.136 119.822 119.914 0.074 0.000 3.141 42 V HA 0.563 4.683 4.120 0.000 0.000 0.312 42 V C -0.563 175.516 176.094 -0.025 0.000 1.157 42 V CA -1.313 61.032 62.300 0.075 0.000 1.041 42 V CB 1.725 33.599 31.823 0.084 0.000 1.071 42 V HN 0.262 nan 8.190 nan 0.000 0.441 43 L N 2.478 123.678 121.223 -0.038 0.000 2.289 43 L HA 0.496 4.836 4.340 0.000 0.000 0.285 43 L C -0.621 176.128 176.870 -0.202 0.000 1.049 43 L CA -0.620 54.145 54.840 -0.126 0.000 0.804 43 L CB 1.465 43.486 42.059 -0.064 0.000 1.195 43 L HN 0.488 nan 8.230 nan 0.000 0.428 44 I N 3.956 124.255 120.570 -0.451 0.000 2.301 44 I HA 0.198 4.368 4.170 0.000 0.000 0.292 44 I C 0.102 176.050 176.117 -0.282 0.000 1.046 44 I CA 0.069 61.090 61.300 -0.464 0.000 1.282 44 I CB 1.154 38.635 38.000 -0.865 0.000 1.409 44 I HN 0.703 nan 8.210 nan 0.000 0.484 45 Q N 5.140 124.881 119.800 -0.098 0.000 2.333 45 Q HA 0.458 4.798 4.340 0.000 0.000 0.265 45 Q C -1.230 174.792 176.000 0.037 0.000 0.989 45 Q CA -0.364 55.432 55.803 -0.010 0.000 0.842 45 Q CB 1.380 30.121 28.738 0.006 0.000 1.262 45 Q HN 0.650 nan 8.270 nan 0.000 0.451 46 S N 3.416 119.156 115.700 0.067 0.000 2.519 46 S HA 0.654 5.124 4.470 0.000 0.000 0.309 46 S C -0.967 173.661 174.600 0.046 0.000 1.100 46 S CA -0.714 57.534 58.200 0.080 0.000 1.059 46 S CB 1.393 64.662 63.200 0.115 0.000 1.008 46 S HN 0.584 nan 8.310 nan 0.000 0.478 47 R N 1.687 122.204 120.500 0.029 0.000 2.686 47 R HA 0.584 4.924 4.340 0.000 0.000 0.283 47 R C -1.035 175.176 176.300 -0.149 0.000 0.978 47 R CA -0.496 55.540 56.100 -0.106 0.000 0.897 47 R CB 1.067 31.258 30.300 -0.182 0.000 1.192 47 R HN 0.509 nan 8.270 nan 0.000 0.457 48 I N 3.400 123.822 120.570 -0.247 0.000 2.412 48 I HA 0.374 4.544 4.170 0.000 0.000 0.296 48 I C -0.622 175.295 176.117 -0.334 0.000 0.987 48 I CA -0.615 60.597 61.300 -0.147 0.000 1.180 48 I CB 1.196 39.175 38.000 -0.035 0.000 1.340 48 I HN 0.558 nan 8.210 nan 0.000 0.455 49 Y N 2.590 122.970 120.300 0.134 0.000 2.536 49 Y HA 0.338 4.888 4.550 0.000 0.000 0.347 49 Y C 0.272 176.287 175.900 0.190 0.000 1.000 49 Y CA -1.036 57.152 58.100 0.147 0.000 1.051 49 Y CB 1.429 39.968 38.460 0.132 0.000 1.259 49 Y HN 0.478 nan 8.280 nan 0.000 0.468 50 D N 1.046 121.653 120.400 0.345 0.000 2.358 50 D HA 0.030 4.670 4.640 0.000 0.000 0.244 50 D C 0.042 176.550 176.300 0.346 0.000 1.163 50 D CA -0.362 53.809 54.000 0.284 0.000 0.945 50 D CB 0.980 41.907 40.800 0.213 0.000 1.152 50 D HN 0.650 nan 8.370 nan 0.000 0.451 60 P HA -0.049 nan 4.420 nan 0.000 0.217 60 P C 0.378 177.511 177.300 -0.279 0.000 1.150 60 P CA 0.678 63.695 63.100 -0.138 0.000 0.832 60 P CB 0.258 31.884 31.700 -0.124 0.000 0.787 61 F N -0.054 119.888 119.950 -0.012 0.000 2.408 61 F HA 0.281 4.808 4.527 0.000 0.000 0.344 61 F C 0.503 176.274 175.800 -0.048 0.000 1.112 61 F CA -0.832 57.121 58.000 -0.077 0.000 1.096 61 F CB 1.342 40.255 39.000 -0.145 0.000 1.129 61 F HN -0.385 nan 8.300 nan 0.000 0.486 62 V N 4.665 124.658 119.914 0.130 0.000 2.417 62 V HA 0.436 4.556 4.120 0.000 0.000 0.291 62 V C -0.467 175.683 176.094 0.093 0.000 1.024 62 V CA -0.870 61.478 62.300 0.081 0.000 0.861 62 V CB 1.733 33.584 31.823 0.046 0.000 0.985 62 V HN 0.462 nan 8.190 nan 0.000 0.436 63 V N 3.970 123.928 119.914 0.073 0.000 2.394 63 V HA 0.552 4.672 4.120 0.000 0.000 0.282 63 V C 0.217 176.352 176.094 0.068 0.000 1.031 63 V CA -0.183 62.161 62.300 0.074 0.000 0.881 63 V CB 1.662 33.529 31.823 0.072 0.000 0.982 63 V HN 0.945 nan 8.190 nan 0.000 0.451 64 T N 7.047 121.637 114.554 0.060 0.000 2.881 64 T HA 0.481 4.831 4.350 0.000 0.000 0.291 64 T C -2.815 171.884 174.700 -0.002 0.000 0.990 64 T CA -1.114 61.007 62.100 0.036 0.000 0.976 64 T CB 2.076 70.957 68.868 0.022 0.000 0.970 64 T HN 0.441 nan 8.240 nan 0.000 0.438 65 P HA 0.311 nan 4.420 nan 0.000 0.284 65 P C -1.944 175.469 177.300 0.189 0.000 1.253 65 P CA -1.874 61.271 63.100 0.074 0.000 0.800 65 P CB 0.621 32.355 31.700 0.057 0.000 0.961 66 P HA 0.010 nan 4.420 nan 0.000 0.223 66 P C -0.069 177.319 177.300 0.147 0.000 1.151 66 P CA 1.040 64.215 63.100 0.125 0.000 0.787 66 P CB 0.387 32.132 31.700 0.075 0.000 0.788 67 L N -0.221 121.120 121.223 0.196 0.000 2.588 67 L HA 0.530 4.870 4.340 0.000 0.000 0.263 67 L C -1.507 175.513 176.870 0.250 0.000 0.935 67 L CA -1.081 53.843 54.840 0.140 0.000 0.891 67 L CB 1.393 43.494 42.059 0.070 0.000 1.318 67 L HN -0.040 nan 8.230 nan 0.000 0.409 68 F N 2.022 121.991 119.950 0.031 0.000 2.719 68 F HA 0.639 5.166 4.527 0.000 0.000 0.309 68 F C -1.162 174.658 175.800 0.033 0.000 1.138 68 F CA -1.079 56.939 58.000 0.029 0.000 0.943 68 F CB 1.244 40.260 39.000 0.026 0.000 1.304 68 F HN 0.572 nan 8.300 nan 0.000 0.445 69 R N 1.977 122.549 120.500 0.121 0.000 2.357 69 R HA 0.711 5.051 4.340 0.000 0.000 0.296 69 R C -1.923 174.441 176.300 0.106 0.000 1.052 69 R CA -0.695 55.422 56.100 0.030 0.000 0.988 69 R CB 1.321 31.666 30.300 0.074 0.000 1.025 69 R HN 0.830 nan 8.270 nan 0.000 0.469 70 L N 4.600 125.821 121.223 -0.003 0.000 2.406 70 L HA 0.345 4.685 4.340 0.000 0.000 0.270 70 L C -1.155 175.735 176.870 0.033 0.000 0.982 70 L CA -0.472 54.410 54.840 0.069 0.000 0.843 70 L CB 1.495 43.570 42.059 0.027 0.000 1.225 70 L HN 0.702 nan 8.230 nan 0.000 0.412 71 D N 2.675 123.106 120.400 0.051 0.000 2.369 71 D HA 0.299 4.939 4.640 0.000 0.000 0.241 71 D C 0.171 176.469 176.300 -0.003 0.000 1.271 71 D CA 0.226 54.243 54.000 0.028 0.000 0.942 71 D CB 0.930 41.751 40.800 0.035 0.000 1.129 71 D HN 0.706 nan 8.370 nan 0.000 0.476 72 A N 1.188 123.997 122.820 -0.019 0.000 2.548 72 A HA 0.012 4.332 4.320 0.000 0.000 0.247 72 A C 0.732 178.289 177.584 -0.045 0.000 1.067 72 A CA 0.045 52.045 52.037 -0.062 0.000 0.757 72 A CB -0.064 18.907 19.000 -0.048 0.000 0.996 72 A HN 0.575 nan 8.150 nan 0.000 0.504 73 K N 0.143 120.504 120.400 -0.064 0.000 3.274 73 K HA -0.151 4.169 4.320 0.000 0.000 0.300 73 K C -0.187 176.406 176.600 -0.012 0.000 1.230 73 K CA 1.188 57.451 56.287 -0.039 0.000 0.884 73 K CB -1.649 30.832 32.500 -0.032 0.000 1.242 73 K HN 0.852 nan 8.250 nan 0.000 0.467 74 Q N 0.674 120.474 119.800 -0.000 0.000 2.221 74 Q HA 0.378 4.718 4.340 0.000 0.000 0.242 74 Q C -0.051 175.975 176.000 0.043 0.000 0.940 74 Q CA -0.156 55.662 55.803 0.026 0.000 0.896 74 Q CB 1.534 30.298 28.738 0.044 0.000 1.226 74 Q HN 0.286 nan 8.270 nan 0.000 0.463 75 Q N 1.250 121.081 119.800 0.051 0.000 2.356 75 Q HA 0.452 4.792 4.340 0.000 0.000 0.270 75 Q C -1.221 174.823 176.000 0.074 0.000 1.058 75 Q CA -0.430 55.410 55.803 0.062 0.000 0.802 75 Q CB 1.663 30.422 28.738 0.036 0.000 1.303 75 Q HN 0.534 nan 8.270 nan 0.000 0.444 76 N N 0.161 118.923 118.700 0.103 0.000 2.774 76 N HA 0.445 5.185 4.740 0.000 0.000 0.264 76 N C -1.768 173.755 175.510 0.021 0.000 1.415 76 N CA -0.268 52.807 53.050 0.042 0.000 0.815 76 N CB 2.405 40.904 38.487 0.019 0.000 1.514 76 N HN 0.656 nan 8.380 nan 0.000 0.523 77 S N 0.260 115.922 115.700 -0.062 0.000 2.503 77 S HA 0.700 5.170 4.470 0.000 0.000 0.301 77 S C -0.418 174.133 174.600 -0.081 0.000 1.087 77 S CA -0.776 57.402 58.200 -0.037 0.000 1.042 77 S CB 1.137 64.320 63.200 -0.028 0.000 1.043 77 S HN 0.398 nan 8.310 nan 0.000 0.489 78 L N 1.920 123.140 121.223 -0.005 0.000 2.360 78 L HA 0.613 4.953 4.340 0.000 0.000 0.271 78 L C 0.537 177.416 176.870 0.015 0.000 1.057 78 L CA -0.865 53.979 54.840 0.007 0.000 0.803 78 L CB 0.984 43.090 42.059 0.080 0.000 1.207 78 L HN 0.704 nan 8.230 nan 0.000 0.445 79 R N 1.595 122.107 120.500 0.020 0.000 2.346 79 R HA 0.627 4.967 4.340 0.000 0.000 0.311 79 R C -1.283 175.071 176.300 0.089 0.000 0.983 79 R CA -0.535 55.596 56.100 0.050 0.000 0.880 79 R CB 0.961 31.284 30.300 0.038 0.000 1.100 79 R HN 0.483 nan 8.270 nan 0.000 0.453 80 I N 3.535 124.188 120.570 0.138 0.000 2.362 80 I HA 0.445 4.615 4.170 0.000 0.000 0.289 80 I C -0.489 175.821 176.117 0.322 0.000 0.994 80 I CA -0.059 61.356 61.300 0.193 0.000 1.158 80 I CB 2.034 40.129 38.000 0.159 0.000 1.315 80 I HN 0.684 nan 8.210 nan 0.000 0.451 81 A N 5.755 128.731 122.820 0.260 0.000 2.393 81 A HA 0.593 4.913 4.320 0.000 0.000 0.306 81 A C -0.798 176.847 177.584 0.103 0.000 1.050 81 A CA -0.627 51.560 52.037 0.249 0.000 0.724 81 A CB 1.389 20.474 19.000 0.141 0.000 1.248 81 A HN 0.640 nan 8.150 nan 0.000 0.424 82 Q N 1.674 121.473 119.800 -0.000 0.000 2.322 82 Q HA 0.557 4.897 4.340 0.000 0.000 0.256 82 Q C -0.534 175.366 176.000 -0.166 0.000 0.960 82 Q CA -0.353 55.203 55.803 -0.412 0.000 0.934 82 Q CB 0.968 29.336 28.738 -0.616 0.000 1.200 82 Q HN 0.863 nan 8.270 nan 0.000 0.435 83 A N 4.034 126.751 122.820 -0.172 0.000 2.277 83 A HA 0.705 5.025 4.320 0.000 0.000 0.318 83 A C 0.422 177.941 177.584 -0.109 0.000 1.339 83 A CA 0.320 52.302 52.037 -0.091 0.000 0.875 83 A CB 0.503 nan 19.000 nan 0.000 1.158 83 A HN 1.060 nan 8.150 nan 0.000 0.514 84 G N 1.818 110.568 108.800 -0.083 0.000 2.539 84 G HA2 0.466 4.426 3.960 0.000 0.000 0.256 84 G HA3 0.466 4.426 3.960 0.000 0.000 0.256 84 G C 1.187 176.027 174.900 -0.100 0.000 1.233 84 G CA 0.463 45.517 45.100 -0.077 0.000 0.936 84 G HN 3.054 nan 8.290 nan 0.000 0.571 85 G N -3.373 105.350 108.800 -0.128 0.000 2.730 85 G HA2 0.503 4.463 3.960 0.000 0.000 0.686 85 G HA3 0.503 4.463 3.960 0.000 0.000 0.686 85 G C -0.093 174.658 174.900 -0.247 0.000 1.343 85 G CA 0.719 45.682 45.100 -0.228 0.000 0.826 85 G HN 2.731 nan 8.290 nan 0.000 0.582 86 V N -0.066 119.529 119.914 -0.532 0.000 2.668 86 V HA 0.867 4.987 4.120 0.000 0.000 0.304 86 V C -0.556 175.153 176.094 -0.642 0.000 1.071 86 V CA -1.039 61.044 62.300 -0.361 0.000 0.894 86 V CB 1.705 nan 31.823 nan 0.000 1.008 86 V HN 1.210 nan 8.190 nan 0.000 0.425 87 F N 5.248 125.201 119.950 0.005 0.000 2.576 87 F HA 0.780 5.307 4.527 -0.000 0.000 0.313 87 F C -1.915 173.893 175.800 0.014 0.000 1.078 87 F CA -2.033 55.981 58.000 0.024 0.000 0.921 87 F CB 2.463 41.492 39.000 0.049 0.000 1.232 87 F HN 0.478 nan 8.300 nan 0.000 0.459 88 P HA 0.175 nan 4.420 nan 0.000 0.267 88 P C -0.284 177.072 177.300 0.093 0.000 1.200 88 P CA -0.151 63.009 63.100 0.100 0.000 0.772 88 P CB 1.041 32.784 31.700 0.071 0.000 0.855 89 R N 1.118 121.644 120.500 0.042 0.000 2.397 89 R HA 0.038 4.378 4.340 0.000 0.000 0.241 89 R C 0.652 176.936 176.300 -0.027 0.000 0.914 89 R CA 0.187 56.300 56.100 0.021 0.000 1.071 89 R CB 0.255 30.569 30.300 0.024 0.000 1.116 89 R HN 0.563 nan 8.270 nan 0.000 0.524 90 D N 0.289 120.663 120.400 -0.043 0.000 2.340 90 D HA 0.069 4.709 4.640 0.000 0.000 0.217 90 D C 0.169 176.382 176.300 -0.145 0.000 1.081 90 D CA 0.142 54.089 54.000 -0.089 0.000 0.842 90 D CB 0.519 41.275 40.800 -0.073 0.000 0.934 90 D HN -0.074 nan 8.370 nan 0.000 0.511 91 K N -0.074 120.247 120.400 -0.132 0.000 2.610 91 K HA 0.148 4.468 4.320 0.000 0.000 0.278 91 K C -1.141 175.402 176.600 -0.095 0.000 0.964 91 K CA -0.562 55.627 56.287 -0.163 0.000 0.859 91 K CB 2.369 34.807 32.500 -0.104 0.000 1.434 91 K HN -0.165 nan 8.250 nan 0.000 0.410 92 E N 0.808 120.949 120.200 -0.098 0.000 2.383 92 E HA 0.168 4.518 4.350 0.000 0.000 0.264 92 E C -0.720 175.995 176.600 0.191 0.000 1.050 92 E CA 0.097 56.536 56.400 0.064 0.000 0.896 92 E CB 1.285 31.103 29.700 0.197 0.000 0.982 92 E HN 0.299 nan 8.360 nan 0.000 0.424 93 S N 1.318 117.107 115.700 0.148 0.000 2.578 93 S HA 0.490 4.960 4.470 0.000 0.000 0.301 93 S C -1.090 173.472 174.600 -0.062 0.000 1.091 93 S CA -0.736 57.567 58.200 0.171 0.000 1.032 93 S CB 1.137 64.461 63.200 0.206 0.000 1.064 93 S HN 0.313 nan 8.310 nan 0.000 0.508 94 L N 2.795 123.908 121.223 -0.183 0.000 2.333 94 L HA 0.635 4.975 4.340 0.000 0.000 0.280 94 L C -0.815 175.865 176.870 -0.316 0.000 1.004 94 L CA 0.028 54.539 54.840 -0.547 0.000 0.820 94 L CB 0.904 42.300 42.059 -1.106 0.000 1.247 94 L HN 0.565 nan 8.230 nan 0.000 0.416 95 K N 3.335 123.498 120.400 -0.397 0.000 2.378 95 K HA 0.529 4.849 4.320 0.000 0.000 0.244 95 K C -1.794 174.595 176.600 -0.351 0.000 1.039 95 K CA -0.606 55.554 56.287 -0.211 0.000 0.863 95 K CB 1.904 34.313 32.500 -0.152 0.000 1.326 95 K HN 0.478 nan 8.250 nan 0.000 0.460 96 W N 1.844 123.126 121.300 -0.029 0.000 2.532 96 W HA 0.379 5.039 4.660 -0.000 0.000 0.321 96 W C -0.799 175.743 176.519 0.037 0.000 1.037 96 W CA -0.617 56.733 57.345 0.007 0.000 1.220 96 W CB 0.956 30.460 29.460 0.074 0.000 1.361 96 W HN 0.261 nan 8.180 nan 0.000 0.468 97 L N 4.949 126.278 121.223 0.177 0.000 2.265 97 L HA 0.569 4.909 4.340 0.000 0.000 0.288 97 L C -0.705 176.298 176.870 0.222 0.000 1.058 97 L CA -0.078 54.847 54.840 0.142 0.000 0.809 97 L CB 0.105 42.188 42.059 0.040 0.000 1.179 97 L HN 0.443 nan 8.230 nan 0.000 0.429 98 c N 4.729 123.472 118.600 0.238 0.000 2.322 98 c HA 0.685 5.255 4.570 0.000 0.000 0.324 98 c C -0.191 173.989 174.090 0.150 0.000 1.284 98 c CA -0.845 55.616 56.329 0.221 0.000 1.606 98 c CB 1.107 43.806 42.510 0.314 0.000 2.251 98 c HN 0.608 nan 8.230 nan 0.000 0.502 99 V N 4.274 124.257 119.914 0.115 0.000 2.376 99 V HA 0.435 4.555 4.120 0.000 0.000 0.287 99 V C -0.099 176.033 176.094 0.064 0.000 1.015 99 V CA -0.507 61.844 62.300 0.086 0.000 0.834 99 V CB 1.329 33.202 31.823 0.083 0.000 1.001 99 V HN 0.814 nan 8.190 nan 0.000 0.428 100 K N 3.379 123.807 120.400 0.048 0.000 2.244 100 K HA 0.681 5.001 4.320 0.000 0.000 0.260 100 K C 0.201 176.809 176.600 0.014 0.000 0.951 100 K CA -0.471 55.839 56.287 0.038 0.000 0.826 100 K CB 1.707 34.233 32.500 0.044 0.000 1.108 100 K HN 0.829 nan 8.250 nan 0.000 0.433 101 G N 5.432 114.253 108.800 0.035 0.000 2.475 101 G HA2 0.340 4.300 3.960 0.000 0.000 0.322 101 G HA3 0.340 4.300 3.960 0.000 0.000 0.322 101 G C -0.259 174.693 174.900 0.086 0.000 1.044 101 G CA -0.645 44.480 45.100 0.042 0.000 1.047 101 G HN 0.608 nan 8.290 nan 0.000 0.436 102 I N 4.531 125.133 120.570 0.054 0.000 2.322 102 I HA 0.203 4.373 4.170 0.000 0.000 0.292 102 I C -1.972 174.214 176.117 0.114 0.000 1.060 102 I CA -1.898 59.444 61.300 0.070 0.000 1.309 102 I CB 1.653 39.670 38.000 0.028 0.000 1.415 102 I HN 0.256 nan 8.210 nan 0.000 0.492 103 P HA 0.311 nan 4.420 nan 0.000 0.276 103 P C -2.504 174.826 177.300 0.051 0.000 1.261 103 P CA -1.598 61.602 63.100 0.166 0.000 0.800 103 P CB -0.230 31.558 31.700 0.147 0.000 1.066 104 P HA 0.161 nan 4.420 nan 0.000 0.269 104 P C 0.153 177.430 177.300 -0.040 0.000 1.209 104 P CA 0.211 63.301 63.100 -0.016 0.000 0.776 104 P CB -0.104 31.579 31.700 -0.027 0.000 0.876 128 V N 2.104 122.017 119.914 -0.002 0.000 2.378 128 V HA 0.806 4.926 4.120 0.000 0.000 0.288 128 V C 0.184 176.272 176.094 -0.009 0.000 1.016 128 V CA -0.456 61.840 62.300 -0.006 0.000 0.840 128 V CB 0.831 32.654 31.823 0.001 0.000 0.994 128 V HN 0.979 nan 8.190 nan 0.000 0.431 129 F N 4.181 124.116 119.950 -0.025 0.000 2.458 129 F HA 0.892 5.419 4.527 0.000 0.000 0.336 129 F C -0.538 175.214 175.800 -0.080 0.000 1.114 129 F CA -0.996 56.982 58.000 -0.036 0.000 0.987 129 F CB 1.803 40.783 39.000 -0.033 0.000 1.130 129 F HN 0.492 nan 8.300 nan 0.000 0.458 130 V N 3.172 123.019 119.914 -0.113 0.000 2.638 130 V HA 0.594 4.714 4.120 0.000 0.000 0.306 130 V C -0.787 175.107 176.094 -0.334 0.000 1.052 130 V CA -0.546 61.589 62.300 -0.276 0.000 0.885 130 V CB 1.747 33.350 31.823 -0.367 0.000 0.999 130 V HN 1.103 nan 8.190 nan 0.000 0.424 131 Q N 4.443 124.016 119.800 -0.377 0.000 2.282 131 Q HA 0.586 4.926 4.340 0.000 0.000 0.260 131 Q C -1.667 174.004 176.000 -0.548 0.000 0.964 131 Q CA -0.531 55.096 55.803 -0.294 0.000 0.880 131 Q CB 1.733 30.409 28.738 -0.103 0.000 1.286 131 Q HN 0.716 nan 8.270 nan 0.000 0.445 132 F N 1.128 120.925 119.950 -0.255 0.000 2.432 132 F HA 0.740 5.267 4.527 0.000 0.000 0.329 132 F C 0.170 175.708 175.800 -0.436 0.000 1.076 132 F CA -0.727 56.966 58.000 -0.512 0.000 1.018 132 F CB 1.925 40.353 39.000 -0.953 0.000 1.201 132 F HN 0.552 nan 8.300 nan 0.000 0.489 133 A N 2.952 125.727 122.820 -0.074 0.000 2.408 133 A HA 0.659 4.979 4.320 0.000 0.000 0.295 133 A C -0.912 176.670 177.584 -0.003 0.000 1.040 133 A CA -0.590 51.440 52.037 -0.012 0.000 0.707 133 A CB 0.604 19.617 19.000 0.022 0.000 1.235 133 A HN 0.716 nan 8.150 nan 0.000 0.418 134 I N 2.335 122.919 120.570 0.024 0.000 2.471 134 I HA 0.068 4.238 4.170 0.000 0.000 0.286 134 I C 0.191 176.329 176.117 0.035 0.000 1.079 134 I CA -0.066 61.250 61.300 0.026 0.000 1.398 134 I CB 0.744 38.776 38.000 0.054 0.000 1.403 134 I HN 0.643 nan 8.210 nan 0.000 0.530 135 N N 6.140 124.853 118.700 0.022 0.000 2.558 135 N HA 0.132 4.872 4.740 0.000 0.000 0.242 135 N C -0.736 174.793 175.510 0.031 0.000 0.979 135 N CA -0.421 52.648 53.050 0.030 0.000 0.931 135 N CB 0.409 38.907 38.487 0.018 0.000 1.122 135 N HN 0.390 nan 8.380 nan 0.000 0.508 136 N N 3.253 121.984 118.700 0.052 0.000 2.420 136 N HA 0.243 4.983 4.740 0.000 0.000 0.249 136 N C -1.283 174.285 175.510 0.095 0.000 1.033 136 N CA -0.221 52.866 53.050 0.062 0.000 0.944 136 N CB 0.124 38.648 38.487 0.060 0.000 1.113 136 N HN 0.361 nan 8.380 nan 0.000 0.502 137 c N 5.086 123.754 118.600 0.114 0.000 2.382 137 c HA 0.688 5.258 4.570 0.000 0.000 0.327 137 c C 0.383 174.672 174.090 0.332 0.000 1.250 137 c CA -0.956 55.501 56.329 0.212 0.000 1.707 137 c CB -0.609 41.987 42.510 0.143 0.000 2.272 137 c HN 0.699 nan 8.230 nan 0.000 0.506 138 I N -0.544 120.223 120.570 0.328 0.000 2.828 138 I HA 0.588 4.758 4.170 0.000 0.000 0.302 138 I C -0.637 175.437 176.117 -0.072 0.000 1.101 138 I CA -0.879 60.523 61.300 0.171 0.000 1.031 138 I CB 1.293 39.323 38.000 0.050 0.000 1.231 138 I HN 0.445 nan 8.210 nan 0.000 0.427 139 K N 3.494 123.623 120.400 -0.450 0.000 2.412 139 K HA 0.296 4.616 4.320 0.000 0.000 0.281 139 K C -0.835 175.471 176.600 -0.488 0.000 1.027 139 K CA -0.374 55.415 56.287 -0.830 0.000 0.989 139 K CB 0.942 32.913 32.500 -0.882 0.000 0.935 139 K HN 0.470 nan 8.250 nan 0.000 0.475 140 L N 5.501 126.410 121.223 -0.522 0.000 2.277 140 L HA 0.294 4.634 4.340 0.000 0.000 0.284 140 L C -1.351 175.242 176.870 -0.461 0.000 1.028 140 L CA -0.222 54.365 54.840 -0.422 0.000 0.835 140 L CB 0.519 42.307 42.059 -0.452 0.000 1.215 140 L HN 0.488 nan 8.230 nan 0.000 0.425 141 L N 6.119 127.138 121.223 -0.340 0.000 2.262 141 L HA 0.447 4.787 4.340 0.000 0.000 0.288 141 L C -0.434 176.338 176.870 -0.163 0.000 1.035 141 L CA -0.665 54.010 54.840 -0.275 0.000 0.820 141 L CB 1.528 43.471 42.059 -0.194 0.000 1.204 141 L HN 0.309 nan 8.230 nan 0.000 0.424 142 V N 4.403 124.202 119.914 -0.192 0.000 2.368 142 V HA 0.298 4.418 4.120 0.000 0.000 0.266 142 V C 0.312 176.380 176.094 -0.044 0.000 1.045 142 V CA -0.430 61.776 62.300 -0.158 0.000 0.899 142 V CB 0.864 32.430 31.823 -0.429 0.000 1.006 142 V HN 0.658 nan 8.190 nan 0.000 0.470 143 R N 6.708 127.228 120.500 0.033 0.000 2.275 143 R HA 0.421 4.761 4.340 0.000 0.000 0.326 143 R C -2.799 173.537 176.300 0.060 0.000 0.973 143 R CA -1.997 54.145 56.100 0.071 0.000 0.854 143 R CB 1.686 32.065 30.300 0.132 0.000 1.156 143 R HN 0.401 nan 8.270 nan 0.000 0.487 144 P HA 0.020 nan 4.420 nan 0.000 0.264 144 P C -0.481 176.846 177.300 0.045 0.000 1.193 144 P CA 0.336 63.457 63.100 0.035 0.000 0.763 144 P CB 0.560 32.265 31.700 0.008 0.000 0.810 145 N N 1.953 120.681 118.700 0.046 0.000 2.430 145 N HA -0.169 4.571 4.740 0.000 0.000 0.186 145 N C 1.052 176.585 175.510 0.039 0.000 1.032 145 N CA 0.591 53.668 53.050 0.045 0.000 0.893 145 N CB -0.080 38.427 38.487 0.034 0.000 0.957 145 N HN 0.586 nan 8.380 nan 0.000 0.442 146 E N 0.563 120.778 120.200 0.025 0.000 2.358 146 E HA -0.046 4.304 4.350 0.000 0.000 0.195 146 E C 0.240 176.837 176.600 -0.004 0.000 1.010 146 E CA 0.390 56.796 56.400 0.010 0.000 0.856 146 E CB 0.154 29.855 29.700 0.002 0.000 0.795 146 E HN 0.440 nan 8.360 nan 0.000 0.504 147 L N 1.944 123.162 121.223 -0.008 0.000 2.367 147 L HA 0.178 4.518 4.340 0.000 0.000 0.275 147 L C 0.590 177.515 176.870 0.092 0.000 1.129 147 L CA -0.150 54.669 54.840 -0.035 0.000 0.839 147 L CB 0.346 42.318 42.059 -0.146 0.000 1.133 147 L HN -0.002 nan 8.230 nan 0.000 0.453 148 K N 2.973 123.430 120.400 0.096 0.000 2.248 148 K HA 0.636 4.956 4.320 0.000 0.000 0.281 148 K C 0.466 177.316 176.600 0.417 0.000 1.054 148 K CA 0.234 56.637 56.287 0.194 0.000 0.903 148 K CB 0.859 nan 32.500 nan 0.000 1.077 148 K HN 0.979 nan 8.250 nan 0.000 0.474 149 G N 0.622 109.653 108.800 0.386 0.000 2.587 149 G HA2 0.157 4.117 3.960 0.000 0.000 0.212 149 G HA3 0.157 4.117 3.960 0.000 0.000 0.212 149 G C 0.215 175.295 174.900 0.300 0.000 1.327 149 G CA 0.490 45.828 45.100 0.396 0.000 0.898 149 G HN 2.073 nan 8.290 nan 0.000 0.551 150 T N -2.845 111.713 114.554 0.006 0.000 2.865 150 T HA 0.760 5.110 4.350 0.000 0.000 0.294 150 T C -1.832 172.480 174.700 -0.647 0.000 1.119 150 T CA -0.624 61.201 62.100 -0.457 0.000 1.007 150 T CB 2.420 71.143 68.868 -0.242 0.000 1.225 150 T HN 0.364 nan 8.240 nan 0.000 0.515 151 P HA -0.090 nan 4.420 nan 0.000 0.215 151 P C 1.836 179.073 177.300 -0.105 0.000 1.157 151 P CA 1.347 64.220 63.100 -0.379 0.000 0.874 151 P CB -0.332 31.231 31.700 -0.229 0.000 0.790 152 I N -2.608 117.888 120.570 -0.122 0.000 2.567 152 I HA -0.227 3.943 4.170 0.000 0.000 0.257 152 I C 1.608 177.660 176.117 -0.108 0.000 1.184 152 I CA 1.591 62.866 61.300 -0.041 0.000 1.451 152 I CB -1.065 36.919 38.000 -0.028 0.000 1.089 152 I HN 0.004 nan 8.210 nan 0.000 0.441 153 Q N 0.466 120.076 119.800 -0.316 0.000 2.378 153 Q HA 0.074 4.414 4.340 0.000 0.000 0.205 153 Q C 0.973 176.464 176.000 -0.848 0.000 0.954 153 Q CA 1.126 56.556 55.803 -0.621 0.000 0.901 153 Q CB 0.110 28.298 28.738 -0.917 0.000 0.981 153 Q HN 0.652 nan 8.270 nan 0.000 0.483 154 F N -1.937 118.027 119.950 0.024 0.000 2.746 154 F HA 0.378 4.905 4.527 -0.000 0.000 0.320 154 F C 1.666 177.485 175.800 0.031 0.000 1.097 154 F CA -0.187 57.842 58.000 0.048 0.000 1.195 154 F CB 0.291 39.370 39.000 0.130 0.000 1.056 154 F HN -0.057 nan 8.300 nan 0.000 0.562 155 A N 0.509 123.393 122.820 0.106 0.000 1.978 155 A HA -0.237 4.083 4.320 0.000 0.000 0.220 155 A C 2.104 179.668 177.584 -0.034 0.000 1.170 155 A CA 1.993 54.118 52.037 0.147 0.000 0.636 155 A CB -0.580 18.573 19.000 0.255 0.000 0.810 155 A HN 0.465 nan 8.150 nan 0.000 0.448 156 E N 0.195 120.083 120.200 -0.519 0.000 2.204 156 E HA -0.168 4.182 4.350 0.000 0.000 0.194 156 E C 0.958 177.603 176.600 0.074 0.000 0.989 156 E CA 1.067 57.121 56.400 -0.576 0.000 0.824 156 E CB -0.090 29.300 29.700 -0.518 0.000 0.756 156 E HN 0.577 nan 8.360 nan 0.000 0.477 157 N N 0.400 119.158 118.700 0.097 0.000 2.521 157 N HA -0.003 4.737 4.740 0.000 0.000 0.188 157 N C 0.023 175.564 175.510 0.052 0.000 1.146 157 N CA 0.307 53.425 53.050 0.112 0.000 0.893 157 N CB -0.015 38.553 38.487 0.136 0.000 0.975 157 N HN 0.217 nan 8.380 nan 0.000 0.451 158 L N 1.394 122.633 121.223 0.027 0.000 2.525 158 L HA 0.002 4.342 4.340 0.000 0.000 0.278 158 L C 0.832 177.509 176.870 -0.322 0.000 1.218 158 L CA 0.105 54.764 54.840 -0.302 0.000 0.878 158 L CB 0.258 41.924 42.059 -0.655 0.000 1.127 158 L HN 0.110 nan 8.230 nan 0.000 0.492 159 S N 1.635 117.058 115.700 -0.462 0.000 2.566 159 S HA 0.725 5.195 4.470 0.000 0.000 0.298 159 S C -1.390 172.898 174.600 -0.520 0.000 1.083 159 S CA -0.850 57.185 58.200 -0.276 0.000 0.978 159 S CB 1.556 64.703 63.200 -0.088 0.000 1.073 159 S HN 0.453 nan 8.310 nan 0.000 0.491 160 W N 0.680 121.924 121.300 -0.093 0.000 2.915 160 W HA 0.733 5.393 4.660 0.000 0.000 0.337 160 W C -0.303 176.180 176.519 -0.060 0.000 1.102 160 W CA -0.524 56.756 57.345 -0.107 0.000 1.224 160 W CB 2.000 31.374 29.460 -0.143 0.000 1.416 160 W HN 0.984 nan 8.180 nan 0.000 0.503 161 K N 0.516 121.009 120.400 0.155 0.000 2.551 161 K HA 0.748 5.068 4.320 0.000 0.000 0.269 161 K C -2.123 174.503 176.600 0.044 0.000 0.949 161 K CA -0.740 55.598 56.287 0.086 0.000 0.849 161 K CB 2.046 34.572 32.500 0.043 0.000 1.411 161 K HN 0.286 nan 8.250 nan 0.000 0.432 162 V N 3.139 123.081 119.914 0.048 0.000 2.333 162 V HA 0.349 4.469 4.120 0.000 0.000 0.274 162 V C -0.832 175.283 176.094 0.036 0.000 1.028 162 V CA -0.374 61.948 62.300 0.037 0.000 0.851 162 V CB 1.112 32.995 31.823 0.100 0.000 1.000 162 V HN 0.770 nan 8.190 nan 0.000 0.456 163 D N 3.810 124.219 120.400 0.014 0.000 2.757 163 D HA 0.449 5.089 4.640 0.000 0.000 0.249 163 D C 0.658 176.956 176.300 -0.004 0.000 1.168 163 D CA 0.271 54.274 54.000 0.005 0.000 0.870 163 D CB 2.139 42.932 40.800 -0.011 0.000 1.411 163 D HN 0.833 nan 8.370 nan 0.000 0.525 164 G N 2.483 111.284 108.800 0.003 0.000 2.338 164 G HA2 -0.125 3.835 3.960 0.000 0.000 0.296 164 G HA3 -0.125 3.835 3.960 0.000 0.000 0.296 164 G C 1.028 175.930 174.900 0.003 0.000 1.040 164 G CA 0.679 45.777 45.100 -0.003 0.000 1.004 164 G HN 1.269 nan 8.290 nan 0.000 0.509 165 G N -1.400 107.414 108.800 0.024 0.000 2.189 165 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 165 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 165 G C 0.360 175.286 174.900 0.044 0.000 0.975 165 G CA 1.311 46.435 45.100 0.039 0.000 0.644 165 G HN 1.199 nan 8.290 nan 0.000 0.537 166 K N -0.510 119.904 120.400 0.023 0.000 2.259 166 K HA 0.658 4.978 4.320 0.000 0.000 0.252 166 K C -0.780 175.830 176.600 0.015 0.000 0.936 166 K CA -1.197 55.102 56.287 0.021 0.000 0.810 166 K CB 2.546 35.031 32.500 -0.026 0.000 1.143 166 K HN 0.096 nan 8.250 nan 0.000 0.427 167 L N 3.808 125.048 121.223 0.030 0.000 2.283 167 L HA 0.330 4.670 4.340 0.000 0.000 0.287 167 L C -0.988 175.999 176.870 0.195 0.000 1.073 167 L CA 0.027 54.859 54.840 -0.012 0.000 0.822 167 L CB 0.066 41.999 42.059 -0.209 0.000 1.186 167 L HN 0.486 nan 8.230 nan 0.000 0.436 168 I N 5.445 126.088 120.570 0.122 0.000 2.354 168 I HA 0.572 4.742 4.170 0.000 0.000 0.292 168 I C 0.200 176.295 176.117 -0.038 0.000 0.989 168 I CA -0.349 60.988 61.300 0.061 0.000 1.188 168 I CB 1.603 39.581 38.000 -0.036 0.000 1.342 168 I HN 0.740 nan 8.210 nan 0.000 0.457 169 A N 5.012 127.714 122.820 -0.198 0.000 2.305 169 A HA 0.666 4.986 4.320 0.000 0.000 0.322 169 A C -0.477 176.837 177.584 -0.451 0.000 1.187 169 A CA -0.433 51.132 52.037 -0.786 0.000 0.825 169 A CB 1.000 19.276 19.000 -1.207 0.000 1.164 169 A HN 0.720 nan 8.150 nan 0.000 0.498 170 E N 1.694 121.595 120.200 -0.499 0.000 2.158 170 E HA 0.386 4.736 4.350 0.000 0.000 0.271 170 E C -0.939 175.487 176.600 -0.290 0.000 0.911 170 E CA -0.456 55.769 56.400 -0.291 0.000 0.767 170 E CB 0.967 30.540 29.700 -0.212 0.000 1.120 170 E HN 0.509 nan 8.360 nan 0.000 0.405 171 N N 6.026 124.614 118.700 -0.186 0.000 2.621 171 N HA 0.298 5.038 4.740 0.000 0.000 0.237 171 N C -2.128 173.319 175.510 -0.105 0.000 0.997 171 N CA -2.427 50.542 53.050 -0.135 0.000 0.918 171 N CB 1.462 39.894 38.487 -0.092 0.000 1.122 171 N HN 0.361 nan 8.380 nan 0.000 0.510 172 P HA 0.001 nan 4.420 nan 0.000 0.245 172 P C -0.010 177.220 177.300 -0.116 0.000 1.212 172 P CA 0.263 63.309 63.100 -0.090 0.000 0.774 172 P CB 0.036 31.697 31.700 -0.065 0.000 0.999 173 S N 0.624 116.262 115.700 -0.103 0.000 2.652 173 S HA 0.368 4.838 4.470 0.000 0.000 0.270 173 S C -1.766 172.693 174.600 -0.236 0.000 1.243 173 S CA -1.353 56.745 58.200 -0.169 0.000 0.999 173 S CB 0.887 64.092 63.200 0.008 0.000 0.973 173 S HN -0.079 nan 8.310 nan 0.000 0.544 174 P HA 0.244 nan 4.420 nan 0.000 0.255 174 P C -0.767 176.164 177.300 -0.615 0.000 1.301 174 P CA 0.017 62.803 63.100 -0.523 0.000 0.817 174 P CB -0.400 30.919 31.700 -0.634 0.000 1.259 175 F N -0.810 119.081 119.950 -0.097 0.000 2.450 175 F HA 0.362 4.889 4.527 0.000 0.000 0.332 175 F C 0.885 176.642 175.800 -0.073 0.000 1.093 175 F CA -1.428 56.559 58.000 -0.023 0.000 1.003 175 F CB 0.577 39.616 39.000 0.066 0.000 1.151 175 F HN -0.254 nan 8.300 nan 0.000 0.474 176 Y N 3.005 123.375 120.300 0.116 0.000 2.721 176 Y HA 0.029 4.579 4.550 -0.000 0.000 0.329 176 Y C 0.491 176.453 175.900 0.103 0.000 1.211 176 Y CA 0.113 58.230 58.100 0.029 0.000 1.512 176 Y CB 0.199 38.567 38.460 -0.154 0.000 1.249 176 Y HN 0.256 nan 8.280 nan 0.000 0.549 177 M N 4.292 124.029 119.600 0.229 0.000 2.152 177 M HA 0.150 4.630 4.480 0.000 0.000 0.354 177 M C -0.670 175.775 176.300 0.241 0.000 1.173 177 M CA -0.318 55.114 55.300 0.219 0.000 1.110 177 M CB -0.127 32.578 32.600 0.175 0.000 1.366 177 M HN 0.582 nan 8.290 nan 0.000 0.415 178 N N 3.904 122.727 118.700 0.205 0.000 2.739 178 N HA 0.252 4.992 4.740 0.000 0.000 0.266 178 N C -0.164 175.462 175.510 0.193 0.000 1.168 178 N CA -0.136 53.021 53.050 0.178 0.000 1.055 178 N CB 0.428 38.968 38.487 0.087 0.000 1.393 178 N HN 0.542 nan 8.380 nan 0.000 0.514 179 I N 0.677 121.391 120.570 0.239 0.000 2.752 179 I HA -0.048 4.122 4.170 0.000 0.000 0.289 179 I C 1.444 177.679 176.117 0.198 0.000 1.197 179 I CA 0.584 62.042 61.300 0.264 0.000 1.432 179 I CB 0.677 38.861 38.000 0.306 0.000 1.359 179 I HN 0.610 nan 8.210 nan 0.000 0.571 180 G N 5.288 114.194 108.800 0.177 0.000 2.944 180 G HA2 0.091 4.051 3.960 0.000 0.000 0.223 180 G HA3 0.091 4.051 3.960 0.000 0.000 0.223 180 G C 0.258 175.225 174.900 0.112 0.000 1.071 180 G CA 0.027 45.203 45.100 0.128 0.000 0.806 180 G HN 0.685 nan 8.290 nan 0.000 0.538 181 E N -0.143 120.134 120.200 0.129 0.000 2.321 181 E HA 0.522 4.872 4.350 0.000 0.000 0.281 181 E C -2.320 174.347 176.600 0.112 0.000 0.910 181 E CA -0.737 55.720 56.400 0.095 0.000 0.770 181 E CB 2.258 31.996 29.700 0.063 0.000 1.225 181 E HN 0.017 nan 8.360 nan 0.000 0.417 182 L N 3.600 124.853 121.223 0.050 0.000 2.505 182 L HA 0.587 4.927 4.340 0.000 0.000 0.266 182 L C -1.458 175.391 176.870 -0.035 0.000 0.954 182 L CA -0.027 54.805 54.840 -0.013 0.000 0.852 182 L CB 2.079 44.045 42.059 -0.154 0.000 1.282 182 L HN 0.622 nan 8.230 nan 0.000 0.403 183 T N 1.492 116.026 114.554 -0.032 0.000 2.912 183 T HA 0.735 5.085 4.350 0.000 0.000 0.299 183 T C -1.229 173.504 174.700 0.055 0.000 1.052 183 T CA -0.484 61.620 62.100 0.006 0.000 0.996 183 T CB 1.403 70.273 68.868 0.004 0.000 1.070 183 T HN 0.422 nan 8.240 nan 0.000 0.465 184 F N 2.082 121.964 119.950 -0.114 0.000 2.557 184 F HA 0.629 5.156 4.527 0.000 0.000 0.316 184 F C 0.873 176.638 175.800 -0.058 0.000 1.141 184 F CA -0.218 57.715 58.000 -0.111 0.000 0.922 184 F CB 1.487 40.419 39.000 -0.114 0.000 1.194 184 F HN 1.214 nan 8.300 nan 0.000 0.443 185 G N 3.270 111.772 108.800 -0.496 0.000 2.283 185 G HA2 0.047 4.007 3.960 0.000 0.000 0.280 185 G HA3 0.047 4.007 3.960 0.000 0.000 0.280 185 G C 1.135 175.926 174.900 -0.181 0.000 1.029 185 G CA 0.877 45.737 45.100 -0.401 0.000 0.840 185 G HN 2.294 nan 8.290 nan 0.000 0.505 186 G N -1.727 107.007 108.800 -0.110 0.000 2.162 186 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 186 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 186 G C 0.267 175.146 174.900 -0.035 0.000 0.976 186 G CA 1.175 46.239 45.100 -0.060 0.000 0.655 186 G HN 1.012 nan 8.290 nan 0.000 0.533 187 K N 0.676 121.062 120.400 -0.023 0.000 2.244 187 K HA 0.546 4.866 4.320 0.000 0.000 0.260 187 K C 0.349 176.967 176.600 0.030 0.000 0.951 187 K CA -0.167 56.124 56.287 0.006 0.000 0.826 187 K CB 1.737 34.246 32.500 0.014 0.000 1.108 187 K HN 0.189 nan 8.250 nan 0.000 0.433 188 S N 3.776 119.493 115.700 0.027 0.000 2.549 188 S HA 0.186 4.656 4.470 0.000 0.000 0.283 188 S C 0.036 174.664 174.600 0.048 0.000 1.320 188 S CA -0.484 57.735 58.200 0.032 0.000 1.058 188 S CB 0.155 63.373 63.200 0.030 0.000 0.882 188 S HN 0.357 nan 8.310 nan 0.000 0.498 189 I N 6.586 127.177 120.570 0.036 0.000 2.406 189 I HA 0.398 4.568 4.170 0.000 0.000 0.290 189 I C -2.183 173.978 176.117 0.073 0.000 0.999 189 I CA -2.910 58.420 61.300 0.050 0.000 1.124 189 I CB 1.163 39.150 38.000 -0.022 0.000 1.289 189 I HN 0.506 nan 8.210 nan 0.000 0.441 190 P HA 0.072 nan 4.420 nan 0.000 0.263 190 P C -0.062 177.405 177.300 0.278 0.000 1.195 190 P CA 0.124 63.331 63.100 0.179 0.000 0.762 190 P CB 0.419 32.230 31.700 0.185 0.000 0.799 191 S N 2.792 118.637 115.700 0.240 0.000 2.681 191 S HA 0.479 4.949 4.470 0.000 0.000 0.270 191 S C -0.198 174.682 174.600 0.467 0.000 1.209 191 S CA -0.421 57.982 58.200 0.339 0.000 0.988 191 S CB 1.215 64.534 63.200 0.197 0.000 1.006 191 S HN 0.724 nan 8.310 nan 0.000 0.558 192 H N -0.306 119.001 119.070 0.395 0.000 3.068 192 H HA 0.229 4.785 4.556 -0.000 0.000 0.342 192 H C -1.519 173.778 175.328 -0.053 0.000 1.284 192 H CA -0.798 55.228 56.048 -0.037 0.000 1.181 192 H CB 1.125 30.591 29.762 -0.494 0.000 1.898 192 H HN 0.846 nan 8.280 nan 0.000 0.540 193 Y N 2.317 122.368 120.300 -0.415 0.000 2.578 193 Y HA 0.294 4.844 4.550 0.000 0.000 0.339 193 Y C -0.230 175.628 175.900 -0.070 0.000 1.231 193 Y CA -0.696 57.309 58.100 -0.160 0.000 1.461 193 Y CB 0.108 38.476 38.460 -0.153 0.000 1.323 193 Y HN 0.215 nan 8.280 nan 0.000 0.590 194 I N 4.910 125.661 120.570 0.302 0.000 2.312 194 I HA 0.317 4.487 4.170 0.000 0.000 0.290 194 I C -2.465 173.784 176.117 0.220 0.000 1.008 194 I CA -2.756 58.689 61.300 0.241 0.000 1.226 194 I CB 0.763 38.826 38.000 0.105 0.000 1.371 194 I HN 0.501 nan 8.210 nan 0.000 0.468 195 P HA 0.283 nan 4.420 nan 0.000 0.274 195 P C -2.674 174.422 177.300 -0.341 0.000 1.246 195 P CA -1.690 61.273 63.100 -0.228 0.000 0.795 195 P CB -0.459 31.261 31.700 0.033 0.000 1.006 196 P HA 0.053 nan 4.420 nan 0.000 0.268 196 P C -0.289 176.881 177.300 -0.216 0.000 1.205 196 P CA 0.203 63.089 63.100 -0.358 0.000 0.771 196 P CB -0.104 31.353 31.700 -0.405 0.000 0.858 197 K N -0.904 119.396 120.400 -0.166 0.000 3.071 197 K HA -0.152 4.168 4.320 0.000 0.000 0.262 197 K C 0.323 176.866 176.600 -0.094 0.000 0.977 197 K CA 0.692 56.904 56.287 -0.126 0.000 0.721 197 K CB -1.624 30.802 32.500 -0.125 0.000 1.293 197 K HN 0.509 nan 8.250 nan 0.000 0.475 198 S N -1.409 114.240 115.700 -0.084 0.000 2.843 198 S HA 0.662 5.132 4.470 0.000 0.000 0.301 198 S C -1.099 173.480 174.600 -0.035 0.000 1.206 198 S CA -0.025 58.148 58.200 -0.044 0.000 0.875 198 S CB 1.860 65.054 63.200 -0.010 0.000 1.248 198 S HN 0.350 nan 8.310 nan 0.000 0.555 199 T N -1.060 113.499 114.554 0.009 0.000 2.887 199 T HA 0.716 5.066 4.350 0.000 0.000 0.292 199 T C -1.686 173.098 174.700 0.139 0.000 1.087 199 T CA -0.621 61.479 62.100 -0.000 0.000 1.009 199 T CB 1.656 70.483 68.868 -0.069 0.000 1.203 199 T HN 0.667 nan 8.240 nan 0.000 0.518 200 W N 0.575 121.779 121.300 -0.160 0.000 3.129 200 W HA 0.621 5.281 4.660 -0.000 0.000 0.333 200 W C -1.543 174.814 176.519 -0.270 0.000 1.141 200 W CA -1.075 56.122 57.345 -0.246 0.000 1.224 200 W CB 2.203 31.484 29.460 -0.298 0.000 1.393 200 W HN 1.105 nan 8.180 nan 0.000 0.499 201 A N 4.831 127.169 122.820 -0.803 0.000 2.276 201 A HA 0.711 5.031 4.320 0.000 0.000 0.316 201 A C -1.683 175.588 177.584 -0.522 0.000 1.229 201 A CA -0.325 51.430 52.037 -0.469 0.000 0.851 201 A CB 0.363 19.120 19.000 -0.405 0.000 1.165 201 A HN 0.416 nan 8.150 nan 0.000 0.513 202 F N 1.388 121.331 119.950 -0.012 0.000 2.421 202 F HA 0.287 4.814 4.527 -0.000 0.000 0.337 202 F C 0.384 176.193 175.800 0.016 0.000 1.105 202 F CA -0.448 57.596 58.000 0.073 0.000 1.049 202 F CB 1.419 40.522 39.000 0.171 0.000 1.139 202 F HN 0.494 nan 8.300 nan 0.000 0.479 203 D N 3.395 123.899 120.400 0.173 0.000 2.389 203 D HA 0.237 4.877 4.640 0.000 0.000 0.247 203 D C -0.215 176.174 176.300 0.149 0.000 1.128 203 D CA 0.298 54.366 54.000 0.113 0.000 0.884 203 D CB 1.085 41.932 40.800 0.077 0.000 1.194 203 D HN 0.322 nan 8.370 nan 0.000 0.441 204 L N 3.917 125.211 121.223 0.120 0.000 2.317 204 L HA 0.377 4.717 4.340 0.000 0.000 0.281 204 L C -1.712 175.222 176.870 0.108 0.000 1.024 204 L CA -1.661 53.262 54.840 0.138 0.000 0.810 204 L CB 1.503 43.661 42.059 0.165 0.000 1.240 204 L HN 0.210 nan 8.230 nan 0.000 0.427 205 P HA 0.250 nan 4.420 nan 0.000 0.274 205 P C -0.515 176.826 177.300 0.067 0.000 1.256 205 P CA -0.547 62.597 63.100 0.075 0.000 0.795 205 P CB 0.484 32.225 31.700 0.067 0.000 1.038 206 K N -0.392 120.037 120.400 0.047 0.000 2.355 206 K HA 0.462 4.782 4.320 0.000 0.000 0.270 206 K C 1.103 177.720 176.600 0.029 0.000 1.003 206 K CA 0.087 56.397 56.287 0.038 0.000 0.957 206 K CB -0.880 31.637 32.500 0.028 0.000 0.939 206 K HN 1.032 nan 8.250 nan 0.000 0.482 207 G N -0.245 108.568 108.800 0.022 0.000 2.148 207 G HA2 -0.151 3.809 3.960 0.000 0.000 0.203 207 G HA3 -0.151 3.809 3.960 0.000 0.000 0.203 207 G C 0.349 175.242 174.900 -0.012 0.000 0.993 207 G CA 0.208 45.311 45.100 0.005 0.000 0.661 207 G HN 0.733 nan 8.290 nan 0.000 0.518 208 L N 0.800 122.025 121.223 0.004 0.000 3.034 208 L HA 0.525 4.865 4.340 0.000 0.000 0.245 208 L C 2.359 179.222 176.870 -0.012 0.000 1.295 208 L CA 0.234 55.054 54.840 -0.034 0.000 1.068 208 L CB -0.098 41.983 42.059 0.036 0.000 1.426 208 L HN 0.335 nan 8.230 nan 0.000 0.531 209 A N 0.895 123.712 122.820 -0.005 0.000 1.862 209 A HA -0.208 4.112 4.320 0.000 0.000 0.217 209 A C 1.858 179.452 177.584 0.017 0.000 1.251 209 A CA 2.099 54.145 52.037 0.014 0.000 0.673 209 A CB -1.019 17.984 19.000 0.004 0.000 0.843 209 A HN 0.474 nan 8.150 nan 0.000 0.458 210 G N -1.119 107.674 108.800 -0.012 0.000 3.702 210 G HA2 0.493 4.453 3.960 0.000 0.000 0.288 210 G HA3 0.493 4.453 3.960 0.000 0.000 0.288 210 G C 0.297 175.166 174.900 -0.051 0.000 1.193 210 G CA 0.559 45.656 45.100 -0.006 0.000 0.952 210 G HN 0.860 nan 8.290 nan 0.000 0.544 211 A N 0.134 122.868 122.820 -0.143 0.000 2.477 211 A HA 0.575 4.895 4.320 0.000 0.000 0.246 211 A C 1.159 178.578 177.584 -0.275 0.000 1.078 211 A CA -0.072 51.733 52.037 -0.387 0.000 0.770 211 A CB 0.477 18.973 19.000 -0.840 0.000 1.011 211 A HN 0.452 nan 8.150 nan 0.000 0.494 212 R N 0.494 120.879 120.500 -0.191 0.000 2.507 212 R HA 0.040 4.380 4.340 0.000 0.000 0.230 212 R C -0.323 176.090 176.300 0.189 0.000 0.897 212 R CA -0.012 56.152 56.100 0.107 0.000 1.006 212 R CB 0.174 30.529 30.300 0.092 0.000 1.341 212 R HN 0.898 nan 8.270 nan 0.000 0.604 213 N N 1.856 120.557 118.700 0.002 0.000 2.406 213 N HA 0.113 4.853 4.740 0.000 0.000 0.251 213 N C -0.479 175.112 175.510 0.134 0.000 1.069 213 N CA -0.037 53.047 53.050 0.057 0.000 0.947 213 N CB 1.636 40.113 38.487 -0.017 0.000 1.111 213 N HN -0.233 nan 8.380 nan 0.000 0.497 214 V N 1.073 121.077 119.914 0.150 0.000 2.483 214 V HA 0.510 4.630 4.120 0.000 0.000 0.295 214 V C 0.235 176.375 176.094 0.076 0.000 1.035 214 V CA -0.716 61.592 62.300 0.014 0.000 0.896 214 V CB 1.416 32.909 31.823 -0.550 0.000 0.986 214 V HN 0.706 nan 8.190 nan 0.000 0.447 215 S N 3.185 118.920 115.700 0.058 0.000 2.526 215 S HA 0.843 5.313 4.470 0.000 0.000 0.293 215 S C -1.268 173.456 174.600 0.207 0.000 1.092 215 S CA -0.660 57.593 58.200 0.089 0.000 0.980 215 S CB 1.622 64.811 63.200 -0.017 0.000 1.048 215 S HN 0.895 nan 8.310 nan 0.000 0.483 216 W N 1.555 122.849 121.300 -0.011 0.000 3.213 216 W HA 0.768 5.428 4.660 -0.000 0.000 0.318 216 W C -1.645 174.951 176.519 0.129 0.000 1.248 216 W CA -1.037 56.343 57.345 0.059 0.000 1.187 216 W CB 0.780 30.336 29.460 0.161 0.000 1.403 216 W HN 0.467 nan 8.180 nan 0.000 0.556 217 R N 3.316 123.953 120.500 0.228 0.000 2.621 217 R HA 0.623 4.963 4.340 0.000 0.000 0.292 217 R C -0.044 176.433 176.300 0.296 0.000 0.969 217 R CA -1.028 55.165 56.100 0.156 0.000 0.887 217 R CB 2.422 32.750 30.300 0.046 0.000 1.180 217 R HN 0.707 nan 8.270 nan 0.000 0.450 218 I N -0.720 120.040 120.570 0.317 0.000 2.970 218 I HA 0.462 4.632 4.170 0.000 0.000 0.310 218 I C -0.197 176.011 176.117 0.152 0.000 1.010 218 I CA -0.784 60.674 61.300 0.263 0.000 1.228 218 I CB 0.755 38.920 38.000 0.275 0.000 1.433 218 I HN 0.431 nan 8.210 nan 0.000 0.573 219 I N 3.436 124.079 120.570 0.122 0.000 2.315 219 I HA 0.194 4.364 4.170 0.000 0.000 0.291 219 I C -0.018 176.129 176.117 0.049 0.000 1.006 219 I CA -0.466 60.877 61.300 0.071 0.000 1.265 219 I CB 0.792 38.827 38.000 0.059 0.000 1.387 219 I HN 0.746 nan 8.210 nan 0.000 0.475 220 N N 4.079 122.796 118.700 0.027 0.000 2.347 220 N HA 0.031 4.771 4.740 0.000 0.000 0.253 220 N C 0.401 175.902 175.510 -0.015 0.000 1.274 220 N CA -0.328 52.723 53.050 0.002 0.000 0.941 220 N CB 0.421 38.903 38.487 -0.007 0.000 1.200 220 N HN 0.385 nan 8.380 nan 0.000 0.514 221 D N -0.954 119.425 120.400 -0.034 0.000 2.265 221 D HA -0.132 4.508 4.640 0.000 0.000 0.208 221 D C 0.880 177.160 176.300 -0.034 0.000 0.977 221 D CA 1.392 55.367 54.000 -0.040 0.000 0.871 221 D CB -0.080 40.690 40.800 -0.050 0.000 0.925 221 D HN 0.577 nan 8.370 nan 0.000 0.485 222 Q N -1.208 118.576 119.800 -0.026 0.000 2.360 222 Q HA 0.338 4.678 4.340 0.000 0.000 0.202 222 Q C 1.256 177.247 176.000 -0.015 0.000 0.915 222 Q CA 0.559 56.349 55.803 -0.021 0.000 0.943 222 Q CB 0.813 29.539 28.738 -0.020 0.000 1.064 222 Q HN 0.223 nan 8.270 nan 0.000 0.511 223 G N -0.828 107.965 108.800 -0.012 0.000 2.141 223 G HA2 -0.182 3.778 3.960 0.000 0.000 0.231 223 G HA3 -0.182 3.778 3.960 0.000 0.000 0.231 223 G C 0.268 175.170 174.900 0.005 0.000 0.984 223 G CA -0.323 44.776 45.100 -0.002 0.000 0.660 223 G HN 0.535 nan 8.290 nan 0.000 0.525 224 G N -0.381 108.420 108.800 0.002 0.000 2.377 224 G HA2 0.597 4.557 3.960 0.000 0.000 0.299 224 G HA3 0.597 4.557 3.960 0.000 0.000 0.299 224 G C 0.328 175.235 174.900 0.012 0.000 1.150 224 G CA -0.827 44.274 45.100 0.003 0.000 0.847 224 G HN 0.544 nan 8.290 nan 0.000 0.501 225 L N 2.028 123.258 121.223 0.013 0.000 2.534 225 L HA 0.041 4.381 4.340 0.000 0.000 0.271 225 L C 0.734 177.603 176.870 -0.001 0.000 1.178 225 L CA -0.078 54.773 54.840 0.017 0.000 0.907 225 L CB 0.587 42.653 42.059 0.012 0.000 1.164 225 L HN 0.645 nan 8.230 nan 0.000 0.482 226 D N 3.334 123.739 120.400 0.009 0.000 2.430 226 D HA 0.180 4.820 4.640 0.000 0.000 0.285 226 D C 0.268 176.517 176.300 -0.085 0.000 1.210 226 D CA -0.403 53.589 54.000 -0.014 0.000 1.080 226 D CB 0.621 41.447 40.800 0.043 0.000 1.134 226 D HN 0.449 nan 8.370 nan 0.000 0.562 227 R N -0.118 120.285 120.500 -0.161 0.000 2.641 227 R HA 0.355 4.695 4.340 0.000 0.000 0.269 227 R C -0.439 175.547 176.300 -0.523 0.000 1.074 227 R CA -0.767 55.121 56.100 -0.353 0.000 1.133 227 R CB 0.210 30.238 30.300 -0.453 0.000 1.029 227 R HN 0.318 nan 8.270 nan 0.000 0.488 228 L N 3.055 123.980 121.223 -0.498 0.000 2.361 228 L HA 0.236 4.576 4.340 0.000 0.000 0.278 228 L C -1.283 175.120 176.870 -0.778 0.000 1.113 228 L CA 0.015 54.559 54.840 -0.493 0.000 0.849 228 L CB -0.058 41.822 42.059 -0.298 0.000 1.155 228 L HN 0.520 nan 8.230 nan 0.000 0.452 229 Y N 2.879 122.769 120.300 -0.682 0.000 2.387 229 Y HA 0.641 5.192 4.550 0.000 0.000 0.336 229 Y C 0.466 175.809 175.900 -0.928 0.000 1.067 229 Y CA -0.486 57.051 58.100 -0.939 0.000 1.114 229 Y CB 1.927 39.478 38.460 -1.515 0.000 1.208 229 Y HN 0.543 nan 8.280 nan 0.000 0.458 230 S N 2.994 118.489 115.700 -0.342 0.000 2.547 230 S HA 0.623 5.093 4.470 0.000 0.000 0.281 230 S C -1.283 173.385 174.600 0.113 0.000 1.118 230 S CA -1.127 57.020 58.200 -0.089 0.000 0.947 230 S CB 1.928 65.091 63.200 -0.061 0.000 1.053 230 S HN 0.549 nan 8.310 nan 0.000 0.482 231 K N 1.636 122.195 120.400 0.266 0.000 2.572 231 K HA 0.321 4.641 4.320 0.000 0.000 0.263 231 K C -1.669 175.079 176.600 0.247 0.000 0.932 231 K CA -0.699 55.782 56.287 0.324 0.000 0.838 231 K CB 1.093 33.947 32.500 0.590 0.000 1.366 231 K HN 0.542 nan 8.250 nan 0.000 0.425 232 N N 1.324 120.144 118.700 0.200 0.000 2.530 232 N HA 0.119 4.859 4.740 0.000 0.000 0.273 232 N C -0.390 175.252 175.510 0.220 0.000 1.173 232 N CA -0.267 52.892 53.050 0.183 0.000 0.967 232 N CB 1.085 39.652 38.487 0.133 0.000 1.109 232 N HN 0.237 nan 8.380 nan 0.000 0.453 233 V N 1.311 121.368 119.914 0.239 0.000 2.901 233 V HA 0.030 4.150 4.120 0.000 0.000 0.307 233 V C 1.068 177.265 176.094 0.172 0.000 1.084 233 V CA 0.197 62.638 62.300 0.235 0.000 1.184 233 V CB 0.601 32.579 31.823 0.259 0.000 0.941 233 V HN 0.870 nan 8.190 nan 0.000 0.493 234 T N 3.206 117.847 114.554 0.145 0.000 2.948 234 T HA 0.683 5.033 4.350 0.000 0.000 0.285 234 T C -0.242 174.509 174.700 0.084 0.000 1.019 234 T CA -0.730 61.431 62.100 0.102 0.000 1.013 234 T CB 1.553 70.471 68.868 0.082 0.000 1.117 234 T HN 0.667 nan 8.240 nan 0.000 0.533 235 L N 0.000 121.262 121.223 0.065 0.000 2.949 235 L HA 0.000 4.340 4.340 0.000 0.000 0.249 235 L CA 0.000 54.871 54.840 0.051 0.000 0.813 235 L CB 0.000 42.086 42.059 0.044 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502