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 1cp3_1_A DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIEX XXXXXXXXXX DATA SEQUENCE HKIPVDADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK QYADKLEFMH DATA SEQUENCE ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY FYH 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.469 175.510 -0.069 0.000 1.280 35 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 35 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 36 S N 0.007 115.673 115.700 -0.057 0.000 2.526 36 S HA 0.600 5.070 4.470 0.001 0.000 0.293 36 S C -1.404 173.160 174.600 -0.061 0.000 1.092 36 S CA -0.481 57.717 58.200 -0.003 0.000 0.980 36 S CB 1.420 64.692 63.200 0.120 0.000 1.048 36 S HN 0.220 nan 8.310 nan 0.000 0.483 37 Y N 2.233 122.552 120.300 0.031 0.000 2.480 37 Y HA 0.157 4.708 4.550 0.002 0.000 0.338 37 Y C 1.027 176.957 175.900 0.049 0.000 1.220 37 Y CA 0.154 58.271 58.100 0.029 0.000 1.430 37 Y CB 0.488 38.947 38.460 -0.002 0.000 1.311 37 Y HN 0.465 nan 8.280 nan 0.000 0.575 38 K N 3.912 124.456 120.400 0.241 0.000 2.363 38 K HA 0.090 4.410 4.320 0.001 0.000 0.289 38 K C -0.386 176.342 176.600 0.213 0.000 1.063 38 K CA -0.087 56.280 56.287 0.134 0.000 0.967 38 K CB 0.125 32.648 32.500 0.039 0.000 0.987 38 K HN 0.662 nan 8.250 nan 0.000 0.473 39 M N 4.178 123.863 119.600 0.141 0.000 2.778 39 M HA 0.079 4.559 4.480 0.001 0.000 0.359 39 M C -0.442 175.814 176.300 -0.074 0.000 1.216 39 M CA 0.082 55.478 55.300 0.159 0.000 0.935 39 M CB -0.122 32.632 32.600 0.256 0.000 1.330 39 M HN 0.595 nan 8.290 nan 0.000 0.516 40 D N -1.774 118.548 120.400 -0.131 0.000 2.501 40 D HA 0.108 4.749 4.640 0.001 0.000 0.224 40 D C -0.080 176.118 176.300 -0.171 0.000 1.202 40 D CA -0.282 53.538 54.000 -0.300 0.000 0.829 40 D CB 0.066 40.706 40.800 -0.268 0.000 1.023 40 D HN 0.062 nan 8.370 nan 0.000 0.499 41 Y N 0.726 120.953 120.300 -0.122 0.000 2.335 41 Y HA 0.176 4.726 4.550 0.000 0.000 0.348 41 Y C -0.879 174.969 175.900 -0.088 0.000 1.280 41 Y CA -1.757 56.297 58.100 -0.077 0.000 1.504 41 Y CB 0.052 38.485 38.460 -0.046 0.000 1.366 41 Y HN -0.144 nan 8.280 nan 0.000 0.621 42 P HA -0.173 nan 4.420 nan 0.000 0.217 42 P C -0.838 176.473 177.300 0.019 0.000 1.148 42 P CA 1.754 64.879 63.100 0.043 0.000 0.834 42 P CB 0.251 31.980 31.700 0.047 0.000 0.783 43 E N -2.461 117.753 120.200 0.023 0.000 2.288 43 E HA 0.270 4.621 4.350 0.001 0.000 0.268 43 E C 0.630 177.190 176.600 -0.067 0.000 0.885 43 E CA -0.765 55.619 56.400 -0.026 0.000 0.767 43 E CB 1.186 30.871 29.700 -0.025 0.000 1.220 43 E HN -0.201 nan 8.360 nan 0.000 0.427 44 M N 0.886 120.387 119.600 -0.165 0.000 2.229 44 M HA 0.073 4.554 4.480 0.001 0.000 0.264 44 M C 0.847 176.930 176.300 -0.361 0.000 1.063 44 M CA 1.399 56.501 55.300 -0.330 0.000 1.114 44 M CB -0.809 31.394 32.600 -0.661 0.000 1.387 44 M HN 0.858 nan 8.290 nan 0.000 0.420 45 G N -0.039 108.620 108.800 -0.234 0.000 2.353 45 G HA2 0.052 4.013 3.960 0.001 0.000 0.615 45 G HA3 0.052 4.013 3.960 0.001 0.000 0.615 45 G C -1.710 173.269 174.900 0.132 0.000 1.280 45 G CA -1.071 44.025 45.100 -0.006 0.000 1.000 45 G HN 0.112 nan 8.290 nan 0.000 0.516 46 L N -0.123 121.225 121.223 0.209 0.000 2.350 46 L HA 0.688 5.029 4.340 0.001 0.000 0.275 46 L C 0.627 177.463 176.870 -0.057 0.000 1.099 46 L CA -0.493 54.436 54.840 0.148 0.000 0.808 46 L CB 1.388 43.592 42.059 0.241 0.000 1.149 46 L HN 1.053 nan 8.230 nan 0.000 0.442 47 C N 6.107 125.307 119.300 -0.167 0.000 2.386 47 C HA 0.552 5.012 4.460 0.001 0.000 0.318 47 C C -0.489 174.257 174.990 -0.406 0.000 1.128 47 C CA -0.859 57.848 59.018 -0.518 0.000 1.438 47 C CB -0.790 26.561 27.740 -0.649 0.000 1.987 47 C HN 0.526 nan 8.230 nan 0.000 0.426 48 I N 6.930 127.219 120.570 -0.468 0.000 2.315 48 I HA 0.381 4.552 4.170 0.001 0.000 0.291 48 I C 0.114 176.061 176.117 -0.283 0.000 1.006 48 I CA -0.289 60.852 61.300 -0.265 0.000 1.265 48 I CB 1.196 39.109 38.000 -0.144 0.000 1.387 48 I HN 0.578 nan 8.210 nan 0.000 0.475 49 I N 7.342 127.802 120.570 -0.184 0.000 2.354 49 I HA 0.370 4.541 4.170 0.001 0.000 0.286 49 I C -0.004 176.074 176.117 -0.064 0.000 1.007 49 I CA -0.331 60.882 61.300 -0.145 0.000 1.167 49 I CB 1.540 39.462 38.000 -0.130 0.000 1.320 49 I HN 0.334 nan 8.210 nan 0.000 0.458 50 I N 6.554 127.105 120.570 -0.032 0.000 2.291 50 I HA 0.193 4.364 4.170 0.001 0.000 0.290 50 I C 0.119 176.247 176.117 0.018 0.000 1.050 50 I CA -0.105 61.201 61.300 0.010 0.000 1.245 50 I CB 0.501 38.531 38.000 0.050 0.000 1.405 50 I HN 0.611 nan 8.210 nan 0.000 0.478 51 N N 6.344 125.048 118.700 0.006 0.000 2.501 51 N HA 0.232 4.973 4.740 0.001 0.000 0.245 51 N C -1.013 174.491 175.510 -0.010 0.000 0.974 51 N CA -0.543 52.511 53.050 0.007 0.000 0.941 51 N CB 0.681 39.167 38.487 -0.002 0.000 1.122 51 N HN 0.481 nan 8.380 nan 0.000 0.507 52 N N 3.030 121.732 118.700 0.005 0.000 2.457 52 N HA 0.123 4.864 4.740 0.001 0.000 0.250 52 N C 0.413 175.876 175.510 -0.079 0.000 0.982 52 N CA -0.255 52.741 53.050 -0.090 0.000 0.941 52 N CB 2.049 40.507 38.487 -0.049 0.000 1.120 52 N HN 0.621 nan 8.380 nan 0.000 0.505 53 K N 1.580 121.885 120.400 -0.158 0.000 2.306 53 K HA 0.231 4.552 4.320 0.001 0.000 0.200 53 K C -0.412 176.161 176.600 -0.045 0.000 1.083 53 K CA 0.375 56.639 56.287 -0.039 0.000 0.959 53 K CB 0.429 32.918 32.500 -0.019 0.000 0.994 53 K HN 0.373 nan 8.250 nan 0.000 0.492 54 N N 0.578 119.127 118.700 -0.252 0.000 2.372 54 N HA 0.246 4.986 4.740 0.001 0.000 0.291 54 N C -1.323 173.968 175.510 -0.366 0.000 1.024 54 N CA -0.238 52.726 53.050 -0.143 0.000 0.873 54 N CB 1.284 39.728 38.487 -0.072 0.000 1.206 54 N HN -0.070 nan 8.380 nan 0.000 0.486 55 F N -0.089 119.893 119.950 0.054 0.000 2.538 55 F HA 0.241 4.769 4.527 0.001 0.000 0.325 55 F C 1.126 176.967 175.800 0.067 0.000 1.066 55 F CA -0.858 57.182 58.000 0.068 0.000 0.946 55 F CB 0.927 39.948 39.000 0.036 0.000 1.199 55 F HN 0.321 nan 8.300 nan 0.000 0.473 56 H N 2.676 121.857 119.070 0.186 0.000 3.001 56 H HA -0.003 4.554 4.556 0.001 0.000 0.334 56 H C 1.076 176.459 175.328 0.092 0.000 1.034 56 H CA 0.786 56.899 56.048 0.108 0.000 1.420 56 H CB 1.017 30.837 29.762 0.096 0.000 1.405 56 H HN 0.709 nan 8.280 nan 0.000 0.593 57 K N 2.295 122.662 120.400 -0.056 0.000 2.218 57 K HA -0.162 4.159 4.320 0.001 0.000 0.205 57 K C 1.961 178.636 176.600 0.124 0.000 1.046 57 K CA 1.499 57.792 56.287 0.010 0.000 0.933 57 K CB 0.154 32.606 32.500 -0.080 0.000 0.728 57 K HN 0.641 nan 8.250 nan 0.000 0.454 58 S N -0.399 115.505 115.700 0.339 0.000 2.423 58 S HA -0.141 4.330 4.470 0.001 0.000 0.231 58 S C 1.967 176.636 174.600 0.115 0.000 1.014 58 S CA 1.529 59.863 58.200 0.223 0.000 0.965 58 S CB -0.654 62.680 63.200 0.224 0.000 0.785 58 S HN 0.494 nan 8.310 nan 0.000 0.495 59 T N -1.710 112.915 114.554 0.118 0.000 3.023 59 T HA 0.313 4.664 4.350 0.001 0.000 0.266 59 T C 1.788 176.422 174.700 -0.110 0.000 1.093 59 T CA 0.991 63.097 62.100 0.011 0.000 1.129 59 T CB -0.976 67.901 68.868 0.015 0.000 0.899 59 T HN 1.216 nan 8.240 nan 0.000 0.491 60 G N 1.534 110.287 108.800 -0.078 0.000 2.153 60 G HA2 -0.207 3.753 3.960 0.001 0.000 0.252 60 G HA3 -0.207 3.753 3.960 0.001 0.000 0.252 60 G C 0.034 174.789 174.900 -0.242 0.000 0.994 60 G CA 0.290 45.318 45.100 -0.121 0.000 0.698 60 G HN 0.510 nan 8.290 nan 0.000 0.521 61 M N 2.179 121.577 119.600 -0.337 0.000 2.144 61 M HA 0.334 4.815 4.480 0.001 0.000 0.356 61 M C 1.106 177.236 176.300 -0.283 0.000 1.217 61 M CA -0.306 54.622 55.300 -0.620 0.000 1.087 61 M CB 0.511 32.404 32.600 -1.179 0.000 1.609 61 M HN 0.443 nan 8.290 nan 0.000 0.467 62 T N 0.202 114.628 114.554 -0.213 0.000 2.918 62 T HA 0.217 4.568 4.350 0.001 0.000 0.302 62 T C 0.626 175.444 174.700 0.197 0.000 1.045 62 T CA -0.680 61.426 62.100 0.010 0.000 1.114 62 T CB 0.760 69.627 68.868 -0.002 0.000 0.965 62 T HN 0.645 nan 8.240 nan 0.000 0.540 63 S N 1.532 117.345 115.700 0.189 0.000 2.558 63 S HA 0.041 4.512 4.470 0.001 0.000 0.291 63 S C 0.543 175.252 174.600 0.181 0.000 1.306 63 S CA -0.495 57.839 58.200 0.223 0.000 1.056 63 S CB -0.112 63.164 63.200 0.126 0.000 0.836 63 S HN 0.682 nan 8.310 nan 0.000 0.504 64 R N 3.537 124.144 120.500 0.178 0.000 3.657 64 R HA 0.175 4.515 4.340 0.001 0.000 0.220 64 R C -0.070 176.256 176.300 0.044 0.000 1.548 64 R CA -0.214 55.923 56.100 0.062 0.000 1.465 64 R CB 0.095 30.404 30.300 0.016 0.000 1.330 64 R HN 0.476 nan 8.270 nan 0.000 0.707 65 S N 0.533 116.261 115.700 0.047 0.000 2.546 65 S HA 0.190 4.661 4.470 0.001 0.000 0.290 65 S C 1.460 176.087 174.600 0.044 0.000 1.290 65 S CA 0.742 58.969 58.200 0.046 0.000 1.069 65 S CB 1.114 64.344 63.200 0.051 0.000 0.846 65 S HN 0.890 nan 8.310 nan 0.000 0.495 66 G N 2.390 111.218 108.800 0.046 0.000 2.232 66 G HA2 -0.297 3.663 3.960 0.001 0.000 0.226 66 G HA3 -0.297 3.663 3.960 0.001 0.000 0.226 66 G C 0.976 175.904 174.900 0.046 0.000 0.996 66 G CA 0.402 45.535 45.100 0.054 0.000 0.626 66 G HN 0.692 nan 8.290 nan 0.000 0.509 67 T N 0.461 115.036 114.554 0.035 0.000 2.929 67 T HA -0.014 4.337 4.350 0.001 0.000 0.271 67 T C 1.897 176.614 174.700 0.028 0.000 1.085 67 T CA 2.054 64.171 62.100 0.030 0.000 1.125 67 T CB -0.346 68.537 68.868 0.024 0.000 0.874 67 T HN 0.419 nan 8.240 nan 0.000 0.494 68 D N 0.359 120.775 120.400 0.027 0.000 2.183 68 D HA -0.020 4.621 4.640 0.001 0.000 0.203 68 D C 2.160 178.474 176.300 0.024 0.000 0.969 68 D CA 0.672 54.685 54.000 0.022 0.000 0.842 68 D CB -0.101 40.711 40.800 0.020 0.000 0.957 68 D HN 0.327 nan 8.370 nan 0.000 0.484 69 V N 1.530 121.463 119.914 0.032 0.000 2.358 69 V HA -0.194 3.927 4.120 0.001 0.000 0.246 69 V C 1.905 178.020 176.094 0.034 0.000 1.047 69 V CA 1.532 63.853 62.300 0.035 0.000 1.035 69 V CB -0.350 31.501 31.823 0.047 0.000 0.658 69 V HN 0.012 nan 8.190 nan 0.000 0.452 70 D N 0.806 121.229 120.400 0.038 0.000 2.078 70 D HA -0.120 4.520 4.640 0.001 0.000 0.193 70 D C 2.290 178.606 176.300 0.026 0.000 0.990 70 D CA 1.788 55.809 54.000 0.036 0.000 0.827 70 D CB -0.589 40.237 40.800 0.044 0.000 0.975 70 D HN 0.379 nan 8.370 nan 0.000 0.451 71 A N 1.000 123.832 122.820 0.020 0.000 1.927 71 A HA -0.183 4.137 4.320 0.001 0.000 0.220 71 A C 2.282 179.872 177.584 0.010 0.000 1.185 71 A CA 2.798 54.840 52.037 0.009 0.000 0.639 71 A CB -0.846 18.157 19.000 0.004 0.000 0.820 71 A HN 0.268 nan 8.150 nan 0.000 0.451 72 A N -0.448 122.380 122.820 0.014 0.000 1.873 72 A HA -0.186 4.135 4.320 0.001 0.000 0.215 72 A C 2.023 179.617 177.584 0.016 0.000 1.186 72 A CA 1.678 53.723 52.037 0.013 0.000 0.616 72 A CB -0.823 18.184 19.000 0.013 0.000 0.823 72 A HN 0.727 nan 8.150 nan 0.000 0.442 73 N N -0.392 118.317 118.700 0.016 0.000 2.069 73 N HA -0.136 4.605 4.740 0.001 0.000 0.191 73 N C 1.775 177.297 175.510 0.020 0.000 1.031 73 N CA 1.299 54.354 53.050 0.009 0.000 0.852 73 N CB -0.204 38.289 38.487 0.009 0.000 1.018 73 N HN 0.460 nan 8.380 nan 0.000 0.423 74 L N 0.792 122.045 121.223 0.049 0.000 2.042 74 L HA -0.189 4.151 4.340 0.001 0.000 0.210 74 L C 2.723 179.697 176.870 0.175 0.000 1.076 74 L CA 1.165 56.088 54.840 0.138 0.000 0.749 74 L CB -0.441 41.674 42.059 0.093 0.000 0.893 74 L HN 0.259 nan 8.230 nan 0.000 0.432 75 R N 0.065 120.609 120.500 0.072 0.000 2.096 75 R HA -0.238 4.103 4.340 0.001 0.000 0.235 75 R C 2.228 178.565 176.300 0.062 0.000 1.127 75 R CA 1.798 57.931 56.100 0.055 0.000 0.968 75 R CB -0.048 30.263 30.300 0.018 0.000 0.861 75 R HN 0.206 nan 8.270 nan 0.000 0.440 76 E N -0.277 119.943 120.200 0.034 0.000 2.076 76 E HA -0.067 4.284 4.350 0.001 0.000 0.190 76 E C 1.643 178.232 176.600 -0.017 0.000 0.979 76 E CA 1.926 58.332 56.400 0.009 0.000 0.807 76 E CB -0.237 29.460 29.700 -0.005 0.000 0.761 76 E HN 0.279 nan 8.360 nan 0.000 0.454 77 T N 0.057 114.582 114.554 -0.048 0.000 2.652 77 T HA -0.140 4.211 4.350 0.001 0.000 0.267 77 T C 1.355 175.901 174.700 -0.256 0.000 1.039 77 T CA 1.640 63.625 62.100 -0.191 0.000 1.153 77 T CB -0.484 68.210 68.868 -0.291 0.000 0.863 77 T HN 0.170 nan 8.240 nan 0.000 0.428 78 F N 0.805 120.670 119.950 -0.143 0.000 2.661 78 F HA 0.218 4.746 4.527 0.000 0.000 0.298 78 F C 2.425 178.233 175.800 0.014 0.000 1.137 78 F CA 0.173 58.092 58.000 -0.134 0.000 1.454 78 F CB -0.205 38.626 39.000 -0.282 0.000 1.103 78 F HN -0.024 nan 8.300 nan 0.000 0.577 79 R N 0.577 121.156 120.500 0.132 0.000 2.075 79 R HA -0.081 4.259 4.340 0.001 0.000 0.226 79 R C 1.884 178.220 176.300 0.059 0.000 1.114 79 R CA 1.146 57.304 56.100 0.096 0.000 0.972 79 R CB -0.161 30.171 30.300 0.054 0.000 0.869 79 R HN 0.151 nan 8.270 nan 0.000 0.437 80 N N 0.887 119.595 118.700 0.012 0.000 2.289 80 N HA -0.132 4.609 4.740 0.001 0.000 0.184 80 N C 1.538 177.045 175.510 -0.005 0.000 1.016 80 N CA 0.950 53.992 53.050 -0.012 0.000 0.872 80 N CB 0.016 38.472 38.487 -0.052 0.000 0.973 80 N HN 0.312 nan 8.380 nan 0.000 0.433 81 L N 0.712 121.939 121.223 0.007 0.000 2.599 81 L HA 0.092 4.433 4.340 0.001 0.000 0.230 81 L C 0.161 177.093 176.870 0.102 0.000 1.141 81 L CA 0.186 55.055 54.840 0.047 0.000 0.877 81 L CB 0.007 42.062 42.059 -0.006 0.000 1.009 81 L HN -0.018 nan 8.230 nan 0.000 0.447 82 K N -1.782 118.673 120.400 0.091 0.000 3.338 82 K HA -0.187 4.134 4.320 0.001 0.000 0.292 82 K C -0.796 175.774 176.600 -0.049 0.000 1.268 82 K CA 0.670 56.972 56.287 0.025 0.000 0.853 82 K CB -2.529 29.973 32.500 0.002 0.000 1.342 82 K HN 0.195 nan 8.250 nan 0.000 0.501 83 Y N 1.362 121.692 120.300 0.050 0.000 2.307 83 Y HA 0.212 4.763 4.550 0.000 0.000 0.324 83 Y C 1.266 177.171 175.900 0.009 0.000 1.238 83 Y CA -0.448 57.671 58.100 0.031 0.000 1.280 83 Y CB 0.830 39.305 38.460 0.025 0.000 1.248 83 Y HN 0.059 nan 8.280 nan 0.000 0.508 84 E N 2.600 122.876 120.200 0.126 0.000 1.996 84 E HA 0.312 4.663 4.350 0.001 0.000 0.280 84 E C -1.397 175.242 176.600 0.066 0.000 1.092 84 E CA -0.333 56.111 56.400 0.072 0.000 0.862 84 E CB 0.357 30.085 29.700 0.047 0.000 1.066 84 E HN 0.409 nan 8.360 nan 0.000 0.396 85 V N 5.620 125.561 119.914 0.046 0.000 2.546 85 V HA 0.343 4.463 4.120 0.001 0.000 0.284 85 V C 0.274 176.358 176.094 -0.016 0.000 1.050 85 V CA -0.275 62.021 62.300 -0.007 0.000 0.981 85 V CB 1.203 33.027 31.823 0.002 0.000 0.990 85 V HN 0.664 nan 8.190 nan 0.000 0.474 86 R N 3.344 123.818 120.500 -0.043 0.000 2.500 86 R HA 0.423 4.764 4.340 0.001 0.000 0.299 86 R C -1.256 175.019 176.300 -0.041 0.000 1.038 86 R CA -0.725 55.359 56.100 -0.027 0.000 0.903 86 R CB 1.374 31.670 30.300 -0.007 0.000 1.177 86 R HN 0.631 nan 8.270 nan 0.000 0.455 87 N N 2.240 120.923 118.700 -0.029 0.000 2.479 87 N HA 0.286 5.026 4.740 0.001 0.000 0.285 87 N C -0.880 174.620 175.510 -0.017 0.000 1.075 87 N CA -0.328 52.705 53.050 -0.029 0.000 0.967 87 N CB 0.974 39.448 38.487 -0.022 0.000 1.137 87 N HN 0.141 nan 8.380 nan 0.000 0.472 88 K N 1.612 122.003 120.400 -0.015 0.000 2.443 88 K HA 0.434 4.755 4.320 0.001 0.000 0.252 88 K C -1.008 175.586 176.600 -0.009 0.000 0.933 88 K CA -0.604 55.679 56.287 -0.006 0.000 0.792 88 K CB 1.684 34.187 32.500 0.005 0.000 1.185 88 K HN 0.589 nan 8.250 nan 0.000 0.425 89 N N 1.397 120.089 118.700 -0.014 0.000 2.314 89 N HA 0.232 4.972 4.740 0.001 0.000 0.304 89 N C -1.520 173.966 175.510 -0.038 0.000 1.073 89 N CA -0.702 52.333 53.050 -0.025 0.000 0.822 89 N CB 1.070 39.542 38.487 -0.024 0.000 1.280 89 N HN 0.392 nan 8.380 nan 0.000 0.489 90 D N 1.380 121.738 120.400 -0.070 0.000 3.205 90 D HA -0.170 4.471 4.640 0.001 0.000 0.227 90 D C -0.962 175.301 176.300 -0.062 0.000 1.171 90 D CA 0.942 54.876 54.000 -0.110 0.000 0.929 90 D CB -0.455 40.277 40.800 -0.114 0.000 0.900 90 D HN 0.380 nan 8.370 nan 0.000 0.404 91 L N 0.815 122.017 121.223 -0.036 0.000 2.322 91 L HA 0.402 4.743 4.340 0.001 0.000 0.279 91 L C 1.515 178.399 176.870 0.023 0.000 1.036 91 L CA -0.833 54.010 54.840 0.004 0.000 0.807 91 L CB 1.655 43.730 42.059 0.027 0.000 1.226 91 L HN 0.191 nan 8.230 nan 0.000 0.433 92 T N -1.483 113.092 114.554 0.035 0.000 2.813 92 T HA 0.124 4.474 4.350 0.001 0.000 0.297 92 T C 1.321 176.065 174.700 0.073 0.000 1.036 92 T CA -0.682 61.453 62.100 0.057 0.000 1.044 92 T CB 0.865 69.762 68.868 0.047 0.000 0.993 92 T HN 0.779 nan 8.240 nan 0.000 0.535 93 R N 1.347 121.899 120.500 0.086 0.000 2.127 93 R HA -0.150 4.191 4.340 0.001 0.000 0.238 93 R C 1.491 177.833 176.300 0.071 0.000 1.134 93 R CA 1.743 57.893 56.100 0.084 0.000 0.975 93 R CB -0.562 29.780 30.300 0.070 0.000 0.865 93 R HN 0.856 nan 8.270 nan 0.000 0.447 94 E N 1.332 121.566 120.200 0.057 0.000 2.299 94 E HA -0.097 4.254 4.350 0.001 0.000 0.193 94 E C 1.259 177.886 176.600 0.045 0.000 0.998 94 E CA 0.722 57.153 56.400 0.050 0.000 0.851 94 E CB -0.103 29.619 29.700 0.037 0.000 0.795 94 E HN 0.586 nan 8.360 nan 0.000 0.492 95 E N 0.728 120.954 120.200 0.043 0.000 2.216 95 E HA 0.051 4.402 4.350 0.001 0.000 0.192 95 E C 2.120 178.746 176.600 0.043 0.000 0.988 95 E CA 0.297 56.718 56.400 0.034 0.000 0.834 95 E CB 0.009 29.727 29.700 0.029 0.000 0.772 95 E HN 0.247 nan 8.360 nan 0.000 0.479 96 I N 0.328 120.937 120.570 0.067 0.000 2.233 96 I HA -0.230 3.940 4.170 0.001 0.000 0.243 96 I C 2.186 178.362 176.117 0.099 0.000 1.093 96 I CA 0.728 62.084 61.300 0.093 0.000 1.380 96 I CB -0.050 38.022 38.000 0.120 0.000 1.067 96 I HN -0.003 nan 8.210 nan 0.000 0.413 97 V N 0.523 120.498 119.914 0.102 0.000 2.295 97 V HA -0.265 3.856 4.120 0.001 0.000 0.246 97 V C 2.469 178.537 176.094 -0.043 0.000 1.049 97 V CA 1.984 64.353 62.300 0.115 0.000 1.024 97 V CB -0.630 31.296 31.823 0.171 0.000 0.648 97 V HN 0.380 nan 8.190 nan 0.000 0.447 98 E N 0.245 120.429 120.200 -0.026 0.000 2.153 98 E HA -0.206 4.145 4.350 0.001 0.000 0.194 98 E C 1.858 178.394 176.600 -0.108 0.000 0.988 98 E CA 1.076 57.431 56.400 -0.076 0.000 0.811 98 E CB -0.381 29.302 29.700 -0.028 0.000 0.746 98 E HN 0.442 nan 8.360 nan 0.000 0.466 99 L N -0.257 120.936 121.223 -0.049 0.000 2.005 99 L HA -0.101 4.240 4.340 0.001 0.000 0.207 99 L C 2.035 178.886 176.870 -0.032 0.000 1.072 99 L CA 1.780 56.611 54.840 -0.015 0.000 0.744 99 L CB -0.597 41.486 42.059 0.039 0.000 0.895 99 L HN 0.166 nan 8.230 nan 0.000 0.433 100 M N -0.321 119.261 119.600 -0.030 0.000 2.149 100 M HA -0.212 4.269 4.480 0.001 0.000 0.261 100 M C 2.445 178.444 176.300 -0.502 0.000 1.064 100 M CA 1.935 57.232 55.300 -0.005 0.000 1.102 100 M CB -1.321 31.392 32.600 0.189 0.000 1.369 100 M HN 0.422 nan 8.290 nan 0.000 0.408 101 R N 0.480 120.440 120.500 -0.901 0.000 2.075 101 R HA -0.148 4.193 4.340 0.001 0.000 0.232 101 R C 1.465 177.510 176.300 -0.426 0.000 1.126 101 R CA 1.854 57.339 56.100 -1.026 0.000 0.963 101 R CB -0.164 29.627 30.300 -0.849 0.000 0.858 101 R HN 0.243 nan 8.270 nan 0.000 0.435 102 D N 0.240 120.492 120.400 -0.246 0.000 2.144 102 D HA -0.103 4.537 4.640 0.001 0.000 0.200 102 D C 2.024 178.281 176.300 -0.072 0.000 0.978 102 D CA 1.100 55.025 54.000 -0.124 0.000 0.833 102 D CB -0.147 40.609 40.800 -0.073 0.000 0.961 102 D HN 0.121 nan 8.370 nan 0.000 0.470 103 V N 1.659 121.560 119.914 -0.021 0.000 2.343 103 V HA -0.224 3.897 4.120 0.001 0.000 0.247 103 V C 2.521 178.709 176.094 0.156 0.000 1.051 103 V CA 2.046 64.420 62.300 0.123 0.000 1.036 103 V CB -0.616 31.371 31.823 0.274 0.000 0.654 103 V HN 0.268 nan 8.190 nan 0.000 0.451 104 S N -0.516 115.120 115.700 -0.106 0.000 2.474 104 S HA -0.132 4.339 4.470 0.001 0.000 0.235 104 S C 1.701 176.260 174.600 -0.069 0.000 0.997 104 S CA 0.926 58.967 58.200 -0.265 0.000 0.949 104 S CB -0.345 62.383 63.200 -0.787 0.000 0.766 104 S HN 0.638 nan 8.310 nan 0.000 0.517 105 K N 0.839 121.199 120.400 -0.067 0.000 2.393 105 K HA 0.218 4.538 4.320 0.001 0.000 0.193 105 K C 0.428 176.997 176.600 -0.051 0.000 1.026 105 K CA 0.061 56.319 56.287 -0.050 0.000 1.064 105 K CB 0.200 32.661 32.500 -0.065 0.000 0.833 105 K HN 0.523 nan 8.250 nan 0.000 0.521 106 E N 1.539 121.697 120.200 -0.071 0.000 2.404 106 E HA -0.047 4.303 4.350 0.001 0.000 0.261 106 E C -0.722 175.693 176.600 -0.309 0.000 1.074 106 E CA -0.101 56.163 56.400 -0.226 0.000 0.917 106 E CB 0.647 30.122 29.700 -0.375 0.000 0.965 106 E HN -0.004 nan 8.360 nan 0.000 0.433 107 D N 0.999 121.235 120.400 -0.273 0.000 2.336 107 D HA 0.009 4.649 4.640 0.001 0.000 0.249 107 D C -0.061 176.071 176.300 -0.280 0.000 1.213 107 D CA 0.054 53.948 54.000 -0.177 0.000 0.870 107 D CB 0.412 41.153 40.800 -0.099 0.000 1.076 107 D HN 0.399 nan 8.370 nan 0.000 0.483 108 H N 2.714 121.761 119.070 -0.037 0.000 2.505 108 H HA 0.115 4.672 4.556 0.002 0.000 0.289 108 H C 1.381 176.645 175.328 -0.108 0.000 1.052 108 H CA -0.103 55.910 56.048 -0.058 0.000 1.156 108 H CB 0.537 30.267 29.762 -0.054 0.000 1.507 108 H HN 0.341 nan 8.280 nan 0.000 0.548 109 S N 1.357 117.053 115.700 -0.007 0.000 2.369 109 S HA -0.182 4.289 4.470 0.001 0.000 0.225 109 S C 1.722 176.285 174.600 -0.061 0.000 1.043 109 S CA 1.492 59.676 58.200 -0.028 0.000 1.074 109 S CB 0.012 63.217 63.200 0.008 0.000 0.962 109 S HN 0.267 nan 8.310 nan 0.000 0.433 110 K N 1.254 121.642 120.400 -0.021 0.000 2.546 110 K HA 0.181 4.502 4.320 0.001 0.000 0.198 110 K C 0.117 176.694 176.600 -0.038 0.000 1.028 110 K CA 0.208 56.509 56.287 0.023 0.000 1.150 110 K CB 0.112 32.631 32.500 0.033 0.000 0.876 110 K HN 0.277 nan 8.250 nan 0.000 0.508 111 R N -0.687 119.720 120.500 -0.154 0.000 2.514 111 R HA 0.282 4.622 4.340 0.001 0.000 0.301 111 R C 0.380 176.462 176.300 -0.363 0.000 0.962 111 R CA -0.325 55.687 56.100 -0.148 0.000 0.882 111 R CB 1.728 32.028 30.300 0.000 0.000 1.143 111 R HN -0.047 nan 8.270 nan 0.000 0.452 112 S N 0.543 116.110 115.700 -0.223 0.000 2.387 112 S HA -0.071 4.399 4.470 0.001 0.000 0.226 112 S C 0.836 175.345 174.600 -0.151 0.000 1.026 112 S CA 0.986 59.080 58.200 -0.176 0.000 0.972 112 S CB 0.079 63.314 63.200 0.060 0.000 0.814 112 S HN 0.805 nan 8.310 nan 0.000 0.477 113 S N -0.383 115.267 115.700 -0.084 0.000 2.752 113 S HA 0.743 5.213 4.470 0.001 0.000 0.284 113 S C -1.561 173.071 174.600 0.054 0.000 1.189 113 S CA -0.948 57.221 58.200 -0.051 0.000 0.835 113 S CB 1.451 64.651 63.200 -0.000 0.000 1.192 113 S HN 0.179 nan 8.310 nan 0.000 0.506 114 F N 0.517 120.347 119.950 -0.200 0.000 2.574 114 F HA 0.765 5.292 4.527 0.001 0.000 0.313 114 F C -1.802 173.748 175.800 -0.416 0.000 1.130 114 F CA -0.566 57.255 58.000 -0.299 0.000 0.936 114 F CB 1.814 40.522 39.000 -0.486 0.000 1.219 114 F HN 0.598 nan 8.300 nan 0.000 0.445 115 V N 5.068 124.219 119.914 -1.272 0.000 2.656 115 V HA 0.536 4.657 4.120 0.001 0.000 0.307 115 V C -1.167 173.994 176.094 -1.554 0.000 1.051 115 V CA -0.848 60.709 62.300 -1.239 0.000 0.893 115 V CB 1.735 32.904 31.823 -1.091 0.000 0.999 115 V HN 0.996 nan 8.190 nan 0.000 0.426 116 C N 5.505 124.047 119.300 -1.264 0.000 2.446 116 C HA 0.807 5.267 4.460 0.001 0.000 0.329 116 C C -0.717 173.980 174.990 -0.488 0.000 1.166 116 C CA -0.202 58.286 59.018 -0.884 0.000 1.341 116 C CB 0.693 27.939 27.740 -0.825 0.000 1.970 116 C HN 0.714 nan 8.230 nan 0.000 0.452 117 V N 7.269 126.982 119.914 -0.334 0.000 2.459 117 V HA 0.541 4.661 4.120 0.001 0.000 0.295 117 V C -0.329 175.740 176.094 -0.042 0.000 1.029 117 V CA -0.403 61.801 62.300 -0.159 0.000 0.874 117 V CB 1.636 33.347 31.823 -0.186 0.000 0.985 117 V HN 0.757 nan 8.190 nan 0.000 0.438 118 L N 5.993 127.246 121.223 0.051 0.000 2.319 118 L HA 0.573 4.913 4.340 0.001 0.000 0.281 118 L C -0.808 176.124 176.870 0.102 0.000 1.005 118 L CA -0.331 54.565 54.840 0.093 0.000 0.828 118 L CB 1.579 43.727 42.059 0.148 0.000 1.227 118 L HN 0.431 nan 8.230 nan 0.000 0.415 119 L N 3.280 124.555 121.223 0.087 0.000 2.277 119 L HA 0.658 4.999 4.340 0.001 0.000 0.284 119 L C 0.037 176.973 176.870 0.111 0.000 1.028 119 L CA 0.070 54.961 54.840 0.085 0.000 0.835 119 L CB 1.443 43.535 42.059 0.056 0.000 1.215 119 L HN 0.679 nan 8.230 nan 0.000 0.425 120 S N 0.601 116.374 115.700 0.120 0.000 2.671 120 S HA 0.421 4.892 4.470 0.001 0.000 0.270 120 S C -1.266 173.392 174.600 0.098 0.000 1.166 120 S CA -0.718 57.602 58.200 0.198 0.000 0.868 120 S CB 1.139 64.533 63.200 0.323 0.000 1.190 120 S HN 0.564 nan 8.310 nan 0.000 0.494 121 H N -0.075 119.097 119.070 0.170 0.000 2.505 121 H HA 0.668 5.225 4.556 0.001 0.000 0.355 121 H C 0.560 176.043 175.328 0.258 0.000 1.179 121 H CA 0.727 56.777 56.048 0.004 0.000 1.343 121 H CB 1.204 30.708 29.762 -0.431 0.000 1.501 121 H HN 0.923 nan 8.280 nan 0.000 0.569 122 G N 0.397 109.418 108.800 0.369 0.000 2.488 122 G HA2 0.408 4.369 3.960 0.001 0.000 0.301 122 G HA3 0.408 4.369 3.960 0.001 0.000 0.301 122 G C -1.423 173.594 174.900 0.195 0.000 1.339 122 G CA -0.667 44.636 45.100 0.339 0.000 0.803 122 G HN 0.518 nan 8.290 nan 0.000 0.482 123 E N -0.904 119.348 120.200 0.086 0.000 2.446 123 E HA 0.406 4.757 4.350 0.001 0.000 0.276 123 E C -1.229 175.343 176.600 -0.047 0.000 0.969 123 E CA -1.002 55.397 56.400 -0.002 0.000 0.800 123 E CB 2.413 32.109 29.700 -0.007 0.000 1.341 123 E HN 0.452 nan 8.360 nan 0.000 0.460 124 E N 0.131 120.279 120.200 -0.087 0.000 2.585 124 E HA 0.109 4.460 4.350 0.001 0.000 0.252 124 E C 0.745 177.286 176.600 -0.099 0.000 0.981 124 E CA 1.815 58.148 56.400 -0.112 0.000 0.943 124 E CB -0.079 29.543 29.700 -0.130 0.000 0.923 124 E HN 0.712 nan 8.360 nan 0.000 0.486 125 G N 3.435 112.180 108.800 -0.091 0.000 2.184 125 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 125 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 125 G C 0.236 175.097 174.900 -0.064 0.000 0.975 125 G CA 0.511 45.564 45.100 -0.079 0.000 0.642 125 G HN 0.906 nan 8.290 nan 0.000 0.536 126 I N -1.343 119.188 120.570 -0.066 0.000 2.686 126 I HA 0.832 5.003 4.170 0.001 0.000 0.295 126 I C -0.334 175.742 176.117 -0.068 0.000 1.114 126 I CA -2.071 59.166 61.300 -0.104 0.000 1.038 126 I CB 1.881 39.749 38.000 -0.220 0.000 1.238 126 I HN 0.341 nan 8.210 nan 0.000 0.420 127 I N 1.591 122.136 120.570 -0.043 0.000 2.603 127 I HA 0.656 4.827 4.170 0.001 0.000 0.300 127 I C -1.283 174.845 176.117 0.018 0.000 1.017 127 I CA -0.559 60.783 61.300 0.070 0.000 1.098 127 I CB 1.487 39.577 38.000 0.150 0.000 1.279 127 I HN 0.468 nan 8.210 nan 0.000 0.437 128 F N 3.031 123.081 119.950 0.168 0.000 2.410 128 F HA 0.671 5.199 4.527 0.002 0.000 0.348 128 F C 1.258 177.239 175.800 0.302 0.000 1.106 128 F CA 0.159 58.293 58.000 0.224 0.000 1.163 128 F CB 1.309 40.448 39.000 0.232 0.000 1.129 128 F HN 0.767 nan 8.300 nan 0.000 0.516 129 G N 1.165 110.190 108.800 0.375 0.000 2.588 129 G HA2 0.159 4.119 3.960 0.001 0.000 0.281 129 G HA3 0.159 4.119 3.960 0.001 0.000 0.281 129 G C 0.894 176.012 174.900 0.363 0.000 1.236 129 G CA -0.374 44.889 45.100 0.273 0.000 0.969 129 G HN 0.624 nan 8.290 nan 0.000 0.504 130 T N 0.019 114.661 114.554 0.147 0.000 2.881 130 T HA -0.154 4.197 4.350 0.001 0.000 0.270 130 T C 1.835 176.676 174.700 0.234 0.000 1.068 130 T CA 1.794 63.913 62.100 0.032 0.000 1.131 130 T CB -0.224 68.594 68.868 -0.084 0.000 0.871 130 T HN 0.668 nan 8.240 nan 0.000 0.479 131 N N -0.102 118.724 118.700 0.210 0.000 2.187 131 N HA 0.324 5.064 4.740 0.001 0.000 0.212 131 N C 0.456 176.074 175.510 0.179 0.000 1.152 131 N CA 0.237 53.386 53.050 0.165 0.000 0.872 131 N CB 0.889 39.411 38.487 0.059 0.000 1.025 131 N HN 0.444 nan 8.380 nan 0.000 0.514 132 G N 0.692 109.671 108.800 0.297 0.000 2.339 132 G HA2 0.171 4.132 3.960 0.001 0.000 0.302 132 G HA3 0.171 4.132 3.960 0.001 0.000 0.302 132 G C -3.545 171.456 174.900 0.169 0.000 1.425 132 G CA -0.934 44.331 45.100 0.275 0.000 0.899 132 G HN -0.025 nan 8.290 nan 0.000 0.619 133 P HA 0.443 nan 4.420 nan 0.000 0.271 133 P C -0.390 176.779 177.300 -0.219 0.000 1.218 133 P CA -0.072 62.704 63.100 -0.540 0.000 0.780 133 P CB 1.561 32.856 31.700 -0.675 0.000 0.901 134 V N 2.064 121.865 119.914 -0.189 0.000 2.588 134 V HA 0.246 4.367 4.120 0.001 0.000 0.304 134 V C 0.111 176.161 176.094 -0.072 0.000 1.042 134 V CA -0.702 61.559 62.300 -0.065 0.000 0.877 134 V CB 1.571 33.408 31.823 0.022 0.000 0.996 134 V HN 0.451 nan 8.190 nan 0.000 0.425 135 D N 2.123 122.491 120.400 -0.054 0.000 2.390 135 D HA 0.239 4.880 4.640 0.001 0.000 0.249 135 D C 1.019 177.305 176.300 -0.023 0.000 1.144 135 D CA 0.060 54.026 54.000 -0.057 0.000 0.880 135 D CB 1.195 41.958 40.800 -0.062 0.000 1.182 135 D HN 0.513 nan 8.370 nan 0.000 0.451 136 L N 3.382 124.589 121.223 -0.026 0.000 2.141 136 L HA -0.117 4.224 4.340 0.001 0.000 0.209 136 L C 2.174 179.017 176.870 -0.044 0.000 1.094 136 L CA 0.790 55.629 54.840 -0.002 0.000 0.763 136 L CB -0.121 41.941 42.059 0.005 0.000 0.908 136 L HN 0.451 nan 8.230 nan 0.000 0.437 137 K N 0.100 120.449 120.400 -0.084 0.000 2.283 137 K HA -0.185 4.135 4.320 0.001 0.000 0.202 137 K C 1.936 178.462 176.600 -0.123 0.000 1.048 137 K CA 0.947 57.160 56.287 -0.123 0.000 0.948 137 K CB -0.039 32.382 32.500 -0.131 0.000 0.742 137 K HN 0.278 nan 8.250 nan 0.000 0.458 138 K N 0.647 120.998 120.400 -0.081 0.000 2.167 138 K HA 0.019 4.340 4.320 0.001 0.000 0.203 138 K C 1.999 178.570 176.600 -0.049 0.000 1.052 138 K CA 0.559 56.785 56.287 -0.102 0.000 0.956 138 K CB 0.139 32.625 32.500 -0.023 0.000 0.735 138 K HN 0.000 nan 8.250 nan 0.000 0.451 139 I N 0.679 121.323 120.570 0.123 0.000 2.235 139 I HA -0.216 3.955 4.170 0.001 0.000 0.241 139 I C 2.432 178.808 176.117 0.432 0.000 1.085 139 I CA 1.464 62.987 61.300 0.372 0.000 1.378 139 I CB -0.585 37.615 38.000 0.334 0.000 1.076 139 I HN 0.286 nan 8.210 nan 0.000 0.415 140 T N -1.306 113.332 114.554 0.140 0.000 2.833 140 T HA -0.139 4.212 4.350 0.001 0.000 0.269 140 T C 1.711 176.528 174.700 0.196 0.000 1.054 140 T CA 1.322 63.461 62.100 0.066 0.000 1.135 140 T CB -0.565 68.123 68.868 -0.301 0.000 0.869 140 T HN 0.151 nan 8.240 nan 0.000 0.466 141 N N 1.172 119.837 118.700 -0.060 0.000 2.258 141 N HA -0.023 4.718 4.740 0.001 0.000 0.187 141 N C 1.205 176.599 175.510 -0.193 0.000 1.012 141 N CA 0.852 53.794 53.050 -0.180 0.000 0.870 141 N CB -0.684 37.602 38.487 -0.335 0.000 0.977 141 N HN 0.509 nan 8.380 nan 0.000 0.434 142 F N -0.852 119.060 119.950 -0.063 0.000 2.365 142 F HA -0.002 4.527 4.527 0.002 0.000 0.300 142 F C 1.191 176.692 175.800 -0.499 0.000 1.090 142 F CA 0.539 58.339 58.000 -0.333 0.000 1.408 142 F CB -0.393 38.263 39.000 -0.572 0.000 1.060 142 F HN -0.028 nan 8.300 nan 0.000 0.534 143 F N -0.229 119.888 119.950 0.277 0.000 2.660 143 F HA 0.206 4.733 4.527 0.000 0.000 0.302 143 F C 1.076 177.059 175.800 0.304 0.000 1.103 143 F CA -0.550 57.576 58.000 0.209 0.000 1.340 143 F CB -0.488 38.641 39.000 0.216 0.000 1.048 143 F HN -0.347 nan 8.300 nan 0.000 0.551 144 R N 0.219 120.932 120.500 0.355 0.000 2.679 144 R HA 0.082 4.423 4.340 0.001 0.000 0.268 144 R C 1.729 178.153 176.300 0.207 0.000 1.044 144 R CA 0.500 56.791 56.100 0.318 0.000 1.105 144 R CB 0.207 30.585 30.300 0.131 0.000 0.989 144 R HN 0.361 nan 8.270 nan 0.000 0.447 145 G N 2.077 111.006 108.800 0.215 0.000 2.505 145 G HA2 -0.336 3.624 3.960 0.001 0.000 0.220 145 G HA3 -0.336 3.624 3.960 0.001 0.000 0.220 145 G C 0.900 175.851 174.900 0.085 0.000 1.145 145 G CA 1.343 46.524 45.100 0.134 0.000 0.761 145 G HN 0.809 nan 8.290 nan 0.000 0.571 146 D N -0.330 120.114 120.400 0.074 0.000 2.348 146 D HA 0.033 4.673 4.640 0.001 0.000 0.211 146 D C 2.260 178.580 176.300 0.033 0.000 0.998 146 D CA 0.245 54.273 54.000 0.046 0.000 0.873 146 D CB -0.233 40.588 40.800 0.035 0.000 0.925 146 D HN 0.355 nan 8.370 nan 0.000 0.524 147 R N -0.762 119.760 120.500 0.036 0.000 2.167 147 R HA 0.218 4.559 4.340 0.001 0.000 0.201 147 R C 0.381 176.686 176.300 0.007 0.000 1.024 147 R CA 0.268 56.377 56.100 0.016 0.000 1.053 147 R CB 0.387 30.687 30.300 0.001 0.000 0.987 147 R HN 0.089 nan 8.270 nan 0.000 0.493 148 C N 2.327 121.636 119.300 0.016 0.000 2.317 148 C HA 0.374 4.834 4.460 0.001 0.000 0.306 148 C C 1.164 176.171 174.990 0.029 0.000 1.087 148 C CA -0.888 58.133 59.018 0.004 0.000 1.529 148 C CB 0.028 27.751 27.740 -0.029 0.000 1.880 148 C HN 0.367 nan 8.230 nan 0.000 0.417 149 R N 2.048 122.567 120.500 0.031 0.000 2.189 149 R HA -0.042 4.299 4.340 0.001 0.000 0.223 149 R C 1.994 178.314 176.300 0.033 0.000 1.092 149 R CA 1.369 57.488 56.100 0.033 0.000 0.989 149 R CB -0.671 29.646 30.300 0.029 0.000 0.876 149 R HN 0.828 nan 8.270 nan 0.000 0.457 150 S N -0.441 115.287 115.700 0.047 0.000 2.631 150 S HA 0.165 4.635 4.470 0.001 0.000 0.217 150 S C 1.483 176.090 174.600 0.012 0.000 0.958 150 S CA 0.040 58.267 58.200 0.045 0.000 0.920 150 S CB -0.020 63.224 63.200 0.072 0.000 0.776 150 S HN 0.185 nan 8.310 nan 0.000 0.517 151 L N 0.746 121.959 121.223 -0.017 0.000 2.966 151 L HA 0.230 4.571 4.340 0.001 0.000 0.262 151 L C -0.050 176.790 176.870 -0.049 0.000 1.165 151 L CA -0.100 54.690 54.840 -0.082 0.000 0.978 151 L CB 0.408 42.370 42.059 -0.163 0.000 1.337 151 L HN 0.146 nan 8.230 nan 0.000 0.563 152 T N 0.746 115.300 114.554 -0.000 0.000 2.831 152 T HA 0.250 4.601 4.350 0.001 0.000 0.291 152 T C 1.202 175.926 174.700 0.039 0.000 0.981 152 T CA 1.194 63.312 62.100 0.030 0.000 1.174 152 T CB 0.735 69.629 68.868 0.044 0.000 0.929 152 T HN 0.579 nan 8.240 nan 0.000 0.532 153 G N 3.204 112.040 108.800 0.060 0.000 2.176 153 G HA2 -0.232 3.729 3.960 0.001 0.000 0.253 153 G HA3 -0.232 3.729 3.960 0.001 0.000 0.253 153 G C 0.089 175.073 174.900 0.139 0.000 0.979 153 G CA 0.020 45.185 45.100 0.110 0.000 0.641 153 G HN 0.648 nan 8.290 nan 0.000 0.530 154 K N 1.477 121.878 120.400 0.002 0.000 2.123 154 K HA 0.511 4.832 4.320 0.001 0.000 0.259 154 K C -2.467 173.942 176.600 -0.320 0.000 0.960 154 K CA -2.073 54.137 56.287 -0.129 0.000 0.872 154 K CB 2.120 34.523 32.500 -0.162 0.000 1.079 154 K HN 0.003 nan 8.250 nan 0.000 0.440 155 P HA 0.058 nan 4.420 nan 0.000 0.271 155 P C -1.311 175.758 177.300 -0.385 0.000 1.226 155 P CA -0.045 62.678 63.100 -0.629 0.000 0.765 155 P CB 0.474 31.629 31.700 -0.908 0.000 0.835 156 K N 3.530 123.690 120.400 -0.399 0.000 2.404 156 K HA 0.378 4.699 4.320 0.001 0.000 0.257 156 K C -0.703 175.720 176.600 -0.296 0.000 1.026 156 K CA -0.713 55.350 56.287 -0.373 0.000 0.951 156 K CB 0.630 32.735 32.500 -0.659 0.000 1.203 156 K HN 0.313 nan 8.250 nan 0.000 0.446 157 L N 4.051 125.059 121.223 -0.358 0.000 2.264 157 L HA 0.417 4.758 4.340 0.001 0.000 0.289 157 L C -0.716 175.837 176.870 -0.528 0.000 1.044 157 L CA -0.075 54.589 54.840 -0.293 0.000 0.807 157 L CB 0.129 42.076 42.059 -0.187 0.000 1.192 157 L HN 0.392 nan 8.230 nan 0.000 0.425 158 F N 4.422 124.255 119.950 -0.195 0.000 2.375 158 F HA 0.525 5.053 4.527 0.001 0.000 0.361 158 F C 0.186 175.948 175.800 -0.063 0.000 1.117 158 F CA -0.464 57.465 58.000 -0.118 0.000 1.037 158 F CB 0.995 39.989 39.000 -0.010 0.000 1.192 158 F HN 0.234 nan 8.300 nan 0.000 0.452 159 I N 5.562 126.158 120.570 0.042 0.000 2.339 159 I HA 0.415 4.585 4.170 0.001 0.000 0.290 159 I C -0.786 175.419 176.117 0.148 0.000 0.994 159 I CA -0.549 60.833 61.300 0.136 0.000 1.191 159 I CB 1.281 39.360 38.000 0.131 0.000 1.343 159 I HN 0.371 nan 8.210 nan 0.000 0.458 160 I N 6.011 126.670 120.570 0.149 0.000 2.410 160 I HA 0.234 4.405 4.170 0.001 0.000 0.286 160 I C -0.336 175.863 176.117 0.136 0.000 1.009 160 I CA -0.523 60.857 61.300 0.134 0.000 1.111 160 I CB 1.686 39.746 38.000 0.100 0.000 1.262 160 I HN 0.443 nan 8.210 nan 0.000 0.443 161 Q N 6.126 126.025 119.800 0.166 0.000 2.400 161 Q HA 0.860 5.201 4.340 0.001 0.000 0.255 161 Q C -1.189 174.862 176.000 0.084 0.000 1.008 161 Q CA -0.356 55.532 55.803 0.142 0.000 0.841 161 Q CB 1.359 30.215 28.738 0.196 0.000 1.220 161 Q HN 0.797 nan 8.270 nan 0.000 0.474 162 A N 2.364 125.214 122.820 0.051 0.000 2.581 162 A HA 0.486 4.807 4.320 0.001 0.000 0.294 162 A C -0.907 176.688 177.584 0.018 0.000 1.035 162 A CA -0.769 51.299 52.037 0.051 0.000 0.684 162 A CB 0.402 19.472 19.000 0.116 0.000 1.282 162 A HN 0.687 nan 8.150 nan 0.000 0.417 163 C N 0.361 119.666 119.300 0.008 0.000 2.700 163 C HA 0.441 4.902 4.460 0.001 0.000 0.397 163 C C 1.587 176.559 174.990 -0.030 0.000 1.301 163 C CA 0.090 59.090 59.018 -0.030 0.000 2.219 163 C CB -0.088 27.631 27.740 -0.034 0.000 2.699 163 C HN 0.799 nan 8.230 nan 0.000 0.669 164 R N 0.964 121.420 120.500 -0.073 0.000 2.629 164 R HA 0.412 4.752 4.340 0.001 0.000 0.386 164 R C 0.471 176.685 176.300 -0.143 0.000 1.071 164 R CA 0.333 56.376 56.100 -0.095 0.000 1.104 164 R CB 0.523 30.755 30.300 -0.114 0.000 1.370 164 R HN 1.028 nan 8.270 nan 0.000 0.574 165 G N -0.154 108.525 108.800 -0.201 0.000 2.339 165 G HA2 -0.133 3.827 3.960 0.001 0.000 0.275 165 G HA3 -0.133 3.827 3.960 0.001 0.000 0.275 165 G C -0.144 174.448 174.900 -0.512 0.000 1.323 165 G CA -0.134 44.797 45.100 -0.281 0.000 0.927 165 G HN -0.010 nan 8.290 nan 0.000 0.486 166 T N -2.008 112.204 114.554 -0.569 0.000 3.296 166 T HA 0.522 4.873 4.350 0.001 0.000 0.285 166 T C 0.145 174.479 174.700 -0.610 0.000 1.014 166 T CA 0.358 61.923 62.100 -0.890 0.000 0.920 166 T CB 0.809 69.398 68.868 -0.466 0.000 1.143 166 T HN 0.498 nan 8.240 nan 0.000 0.522 167 E N 1.270 121.141 120.200 -0.548 0.000 2.354 167 E HA 0.559 4.910 4.350 0.001 0.000 0.269 167 E C -0.844 175.696 176.600 -0.100 0.000 1.036 167 E CA -0.379 55.712 56.400 -0.514 0.000 0.876 167 E CB 0.668 29.642 29.700 -1.209 0.000 1.009 167 E HN 0.451 nan 8.360 nan 0.000 0.416 168 L N 3.200 124.512 121.223 0.147 0.000 2.329 168 L HA 0.367 4.708 4.340 0.001 0.000 0.279 168 L C -0.409 176.769 176.870 0.514 0.000 1.014 168 L CA -0.755 54.359 54.840 0.457 0.000 0.814 168 L CB 1.665 43.942 42.059 0.363 0.000 1.257 168 L HN 0.473 nan 8.230 nan 0.000 0.424 169 D N 1.558 122.290 120.400 0.555 0.000 2.329 169 D HA 0.181 4.822 4.640 0.001 0.000 0.232 169 D C 0.236 176.678 176.300 0.238 0.000 1.088 169 D CA -0.370 53.846 54.000 0.360 0.000 0.835 169 D CB 1.714 42.614 40.800 0.167 0.000 1.078 169 D HN 0.573 nan 8.370 nan 0.000 0.495 170 C N 2.890 122.293 119.300 0.172 0.000 2.594 170 C HA 0.411 4.872 4.460 0.001 0.000 0.265 170 C C 1.324 176.356 174.990 0.070 0.000 1.351 170 C CA 0.398 59.480 59.018 0.108 0.000 1.744 170 C CB -1.228 26.564 27.740 0.087 0.000 1.890 170 C HN 0.871 nan 8.230 nan 0.000 0.551 171 G N 0.638 109.480 108.800 0.070 0.000 2.795 171 G HA2 0.022 3.983 3.960 0.001 0.000 0.664 171 G HA3 0.022 3.983 3.960 0.001 0.000 0.664 171 G C -1.155 173.765 174.900 0.033 0.000 1.381 171 G CA -0.037 45.089 45.100 0.043 0.000 0.853 171 G HN 0.396 nan 8.290 nan 0.000 0.545 172 I N -0.248 120.336 120.570 0.022 0.000 3.102 172 I HA 0.808 4.979 4.170 0.001 0.000 0.310 172 I C 0.117 176.240 176.117 0.011 0.000 1.246 172 I CA 0.466 61.776 61.300 0.018 0.000 0.979 172 I CB 1.747 39.759 38.000 0.020 0.000 1.267 172 I HN 1.530 nan 8.210 nan 0.000 0.451 186 K N 0.812 121.333 120.400 0.202 0.000 2.355 186 K HA 0.419 4.740 4.320 0.001 0.000 0.270 186 K C -0.276 176.395 176.600 0.118 0.000 1.003 186 K CA 0.116 56.476 56.287 0.122 0.000 0.957 186 K CB 0.483 33.043 32.500 0.100 0.000 0.939 186 K HN 0.481 nan 8.250 nan 0.000 0.482 187 I N -0.704 119.917 120.570 0.084 0.000 2.730 187 I HA 0.471 4.642 4.170 0.001 0.000 0.298 187 I C -2.550 173.619 176.117 0.087 0.000 1.089 187 I CA -2.951 58.400 61.300 0.085 0.000 1.041 187 I CB 1.587 39.631 38.000 0.074 0.000 1.235 187 I HN 0.347 nan 8.210 nan 0.000 0.423 188 P HA 0.008 nan 4.420 nan 0.000 0.265 188 P C 1.051 178.417 177.300 0.109 0.000 1.187 188 P CA -0.453 62.700 63.100 0.089 0.000 0.766 188 P CB 0.812 32.568 31.700 0.093 0.000 0.820 189 V N -1.204 118.766 119.914 0.092 0.000 2.759 189 V HA -0.100 4.020 4.120 0.001 0.000 0.256 189 V C 0.928 177.129 176.094 0.178 0.000 1.080 189 V CA 1.733 64.101 62.300 0.114 0.000 1.101 189 V CB -0.635 31.229 31.823 0.068 0.000 0.698 189 V HN 0.344 nan 8.190 nan 0.000 0.477 190 D N 0.974 121.454 120.400 0.133 0.000 2.368 190 D HA 0.456 5.097 4.640 0.001 0.000 0.218 190 D C 0.855 177.350 176.300 0.324 0.000 1.112 190 D CA 0.673 54.741 54.000 0.113 0.000 0.834 190 D CB 0.690 41.447 40.800 -0.073 0.000 0.953 190 D HN 0.678 nan 8.370 nan 0.000 0.505 191 A N 0.510 123.520 122.820 0.317 0.000 2.322 191 A HA 0.338 4.659 4.320 0.001 0.000 0.269 191 A C 0.454 178.243 177.584 0.341 0.000 1.094 191 A CA -0.124 52.089 52.037 0.292 0.000 0.807 191 A CB 0.484 19.597 19.000 0.189 0.000 1.047 191 A HN 0.212 nan 8.150 nan 0.000 0.487 192 D N -1.314 119.247 120.400 0.268 0.000 2.873 192 D HA -0.137 4.504 4.640 0.001 0.000 0.228 192 D C -1.027 175.252 176.300 -0.035 0.000 1.122 192 D CA 1.248 55.334 54.000 0.143 0.000 0.758 192 D CB -1.621 39.218 40.800 0.066 0.000 1.094 192 D HN 0.360 nan 8.370 nan 0.000 0.434 193 F N 0.181 120.166 119.950 0.058 0.000 2.508 193 F HA 0.632 5.159 4.527 -0.001 0.000 0.325 193 F C 0.326 176.059 175.800 -0.112 0.000 1.090 193 F CA -0.923 57.044 58.000 -0.056 0.000 0.945 193 F CB 1.801 40.761 39.000 -0.066 0.000 1.156 193 F HN -0.076 nan 8.300 nan 0.000 0.463 194 L N 3.822 124.998 121.223 -0.079 0.000 2.381 194 L HA 0.570 4.910 4.340 0.001 0.000 0.274 194 L C -1.931 174.809 176.870 -0.216 0.000 0.988 194 L CA -0.476 54.349 54.840 -0.024 0.000 0.824 194 L CB 1.230 43.353 42.059 0.107 0.000 1.263 194 L HN 0.510 nan 8.230 nan 0.000 0.410 195 Y N 4.396 124.781 120.300 0.142 0.000 2.478 195 Y HA 0.619 5.168 4.550 -0.000 0.000 0.329 195 Y C 0.392 176.211 175.900 -0.136 0.000 0.967 195 Y CA -0.707 57.352 58.100 -0.068 0.000 1.255 195 Y CB 1.715 40.032 38.460 -0.238 0.000 1.103 195 Y HN 0.655 nan 8.280 nan 0.000 0.497 196 A N 4.373 127.218 122.820 0.043 0.000 2.506 196 A HA 0.451 4.772 4.320 0.001 0.000 0.320 196 A C -1.127 176.451 177.584 -0.010 0.000 1.424 196 A CA -0.396 51.719 52.037 0.129 0.000 1.044 196 A CB -0.655 18.531 19.000 0.309 0.000 1.140 196 A HN 0.662 nan 8.150 nan 0.000 0.538 197 Y N 1.230 121.531 120.300 0.002 0.000 2.304 197 Y HA 0.198 4.748 4.550 -0.000 0.000 0.327 197 Y C 1.880 177.407 175.900 -0.621 0.000 1.209 197 Y CA 0.568 58.566 58.100 -0.170 0.000 1.299 197 Y CB 1.361 39.769 38.460 -0.086 0.000 1.249 197 Y HN 0.761 nan 8.280 nan 0.000 0.519 198 S N -0.744 114.587 115.700 -0.614 0.000 2.489 198 S HA 0.069 4.540 4.470 0.001 0.000 0.228 198 S C 0.347 174.696 174.600 -0.418 0.000 0.995 198 S CA 0.703 58.249 58.200 -1.089 0.000 0.934 198 S CB -0.379 62.481 63.200 -0.566 0.000 0.771 198 S HN 0.683 nan 8.310 nan 0.000 0.522 199 T N 0.246 114.693 114.554 -0.179 0.000 2.816 199 T HA 0.772 5.123 4.350 0.001 0.000 0.299 199 T C -0.479 174.189 174.700 -0.053 0.000 1.230 199 T CA -0.561 61.498 62.100 -0.067 0.000 1.007 199 T CB 1.284 70.148 68.868 -0.006 0.000 1.289 199 T HN 0.339 nan 8.240 nan 0.000 0.508 200 A N 1.405 124.198 122.820 -0.046 0.000 2.425 200 A HA 0.596 4.917 4.320 0.001 0.000 0.242 200 A C -2.537 175.069 177.584 0.036 0.000 1.077 200 A CA -1.280 50.735 52.037 -0.036 0.000 0.781 200 A CB -0.887 18.029 19.000 -0.140 0.000 1.020 200 A HN 0.573 nan 8.150 nan 0.000 0.494 201 P HA 0.237 nan 4.420 nan 0.000 0.264 201 P C 0.991 178.307 177.300 0.026 0.000 1.193 201 P CA 1.954 65.007 63.100 -0.078 0.000 0.763 201 P CB 0.590 32.228 31.700 -0.103 0.000 0.810 202 G N 1.125 109.884 108.800 -0.067 0.000 2.179 202 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 202 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 202 G C -0.193 174.546 174.900 -0.269 0.000 0.977 202 G CA -0.262 44.743 45.100 -0.158 0.000 0.641 202 G HN 0.431 nan 8.290 nan 0.000 0.533 203 Y N -0.881 119.343 120.300 -0.127 0.000 2.488 203 Y HA 0.709 5.259 4.550 0.001 0.000 0.325 203 Y C 0.812 176.626 175.900 -0.143 0.000 1.204 203 Y CA -1.350 56.689 58.100 -0.102 0.000 1.229 203 Y CB 0.605 39.067 38.460 0.004 0.000 1.274 203 Y HN 0.107 nan 8.280 nan 0.000 0.493 204 Y N 0.302 120.646 120.300 0.074 0.000 2.357 204 Y HA 0.255 4.806 4.550 0.001 0.000 0.340 204 Y C 0.556 176.293 175.900 -0.271 0.000 1.260 204 Y CA 0.270 58.250 58.100 -0.200 0.000 1.425 204 Y CB 0.903 39.132 38.460 -0.386 0.000 1.326 204 Y HN 0.387 nan 8.280 nan 0.000 0.580 205 S N 1.865 117.409 115.700 -0.261 0.000 2.521 205 S HA 0.565 5.036 4.470 0.001 0.000 0.295 205 S C -1.623 172.623 174.600 -0.590 0.000 1.098 205 S CA -0.712 57.320 58.200 -0.280 0.000 0.999 205 S CB 0.335 63.451 63.200 -0.141 0.000 1.034 205 S HN 0.517 nan 8.310 nan 0.000 0.483 206 W N 2.864 123.835 121.300 -0.547 0.000 2.516 206 W HA 0.729 5.389 4.660 0.001 0.000 0.343 206 W C 0.470 176.503 176.519 -0.809 0.000 1.094 206 W CA -0.789 56.031 57.345 -0.876 0.000 1.250 206 W CB 0.963 29.393 29.460 -1.716 0.000 1.308 206 W HN 0.638 nan 8.180 nan 0.000 0.588 207 R N 2.214 122.563 120.500 -0.251 0.000 2.651 207 R HA 0.274 4.614 4.340 0.001 0.000 0.278 207 R C -1.219 175.127 176.300 0.078 0.000 1.010 207 R CA -0.706 55.338 56.100 -0.092 0.000 0.896 207 R CB 1.441 31.700 30.300 -0.067 0.000 1.211 207 R HN 0.585 nan 8.270 nan 0.000 0.456 208 N N 1.741 120.560 118.700 0.198 0.000 2.422 208 N HA 0.054 4.795 4.740 0.001 0.000 0.266 208 N C -0.003 175.596 175.510 0.148 0.000 1.007 208 N CA -0.136 53.060 53.050 0.243 0.000 0.941 208 N CB 1.623 40.312 38.487 0.336 0.000 1.115 208 N HN 0.702 nan 8.380 nan 0.000 0.492 209 S N 3.355 119.126 115.700 0.118 0.000 2.440 209 S HA -0.165 4.305 4.470 0.001 0.000 0.238 209 S C 1.514 176.165 174.600 0.083 0.000 1.010 209 S CA 0.986 59.238 58.200 0.086 0.000 0.972 209 S CB 0.193 63.441 63.200 0.080 0.000 0.774 209 S HN 0.732 nan 8.310 nan 0.000 0.501 210 K N 0.987 121.445 120.400 0.097 0.000 2.225 210 K HA 0.048 4.368 4.320 0.001 0.000 0.204 210 K C 0.734 177.388 176.600 0.089 0.000 1.047 210 K CA 0.847 57.184 56.287 0.083 0.000 0.970 210 K CB 0.089 32.634 32.500 0.075 0.000 0.939 210 K HN 0.071 nan 8.250 nan 0.000 0.472 211 D N 0.516 120.988 120.400 0.120 0.000 2.333 211 D HA 0.126 4.766 4.640 0.001 0.000 0.208 211 D C 0.793 177.176 176.300 0.138 0.000 0.984 211 D CA 1.102 55.180 54.000 0.130 0.000 0.873 211 D CB 0.780 41.681 40.800 0.167 0.000 0.935 211 D HN 0.533 nan 8.370 nan 0.000 0.521 212 G N 0.720 109.604 108.800 0.141 0.000 2.592 212 G HA2 -0.139 3.822 3.960 0.001 0.000 0.684 212 G HA3 -0.139 3.822 3.960 0.001 0.000 0.684 212 G C -0.173 174.827 174.900 0.166 0.000 1.291 212 G CA -0.312 44.861 45.100 0.122 0.000 0.891 212 G HN 0.282 nan 8.290 nan 0.000 0.544 213 S N -0.182 115.591 115.700 0.123 0.000 2.562 213 S HA 0.310 4.780 4.470 0.001 0.000 0.281 213 S C 1.269 175.985 174.600 0.193 0.000 1.333 213 S CA 0.656 58.926 58.200 0.117 0.000 1.052 213 S CB 0.688 63.940 63.200 0.087 0.000 0.884 213 S HN 0.866 nan 8.310 nan 0.000 0.506 214 W N 1.808 123.038 121.300 -0.117 0.000 2.318 214 W HA -0.125 4.535 4.660 0.001 0.000 0.313 214 W C 1.975 178.276 176.519 -0.363 0.000 1.221 214 W CA 0.278 57.280 57.345 -0.572 0.000 1.266 214 W CB -1.632 27.404 29.460 -0.708 0.000 1.150 214 W HN 0.879 nan 8.180 nan 0.000 0.496 215 F N 0.950 120.910 119.950 0.016 0.000 2.075 215 F HA -0.200 4.328 4.527 0.001 0.000 0.297 215 F C 2.149 177.971 175.800 0.036 0.000 1.113 215 F CA 1.560 59.574 58.000 0.024 0.000 1.218 215 F CB -0.755 38.277 39.000 0.053 0.000 0.984 215 F HN -0.324 nan 8.300 nan 0.000 0.472 216 I N 0.365 120.913 120.570 -0.036 0.000 2.394 216 I HA -0.262 3.909 4.170 0.001 0.000 0.251 216 I C 2.282 178.340 176.117 -0.098 0.000 1.136 216 I CA 1.182 62.398 61.300 -0.139 0.000 1.425 216 I CB -1.586 36.415 38.000 0.003 0.000 1.079 216 I HN 0.357 nan 8.210 nan 0.000 0.425 217 Q N 0.493 120.285 119.800 -0.014 0.000 2.030 217 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 217 Q C 2.485 178.495 176.000 0.017 0.000 0.986 217 Q CA 2.259 58.086 55.803 0.040 0.000 0.843 217 Q CB -0.092 28.729 28.738 0.138 0.000 0.904 217 Q HN 0.433 nan 8.270 nan 0.000 0.420 218 S N 1.005 116.701 115.700 -0.007 0.000 2.355 218 S HA -0.144 4.327 4.470 0.001 0.000 0.222 218 S C 1.864 176.419 174.600 -0.076 0.000 1.031 218 S CA 0.941 59.148 58.200 0.013 0.000 0.993 218 S CB -0.364 62.869 63.200 0.054 0.000 0.859 218 S HN 0.242 nan 8.310 nan 0.000 0.453 219 L N 1.804 122.877 121.223 -0.250 0.000 1.990 219 L HA -0.165 4.175 4.340 0.001 0.000 0.213 219 L C 2.325 179.108 176.870 -0.146 0.000 1.072 219 L CA 1.822 56.502 54.840 -0.267 0.000 0.755 219 L CB -1.060 40.700 42.059 -0.499 0.000 0.889 219 L HN 0.350 nan 8.230 nan 0.000 0.432 220 C N -0.444 118.772 119.300 -0.141 0.000 2.429 220 C HA -0.114 4.347 4.460 0.001 0.000 0.277 220 C C 3.005 177.938 174.990 -0.095 0.000 1.262 220 C CA 0.601 59.540 59.018 -0.132 0.000 1.733 220 C CB -1.753 25.932 27.740 -0.091 0.000 2.010 220 C HN 0.750 nan 8.230 nan 0.000 0.483 221 A N -0.233 122.559 122.820 -0.046 0.000 1.877 221 A HA -0.228 4.092 4.320 0.001 0.000 0.216 221 A C 2.058 179.629 177.584 -0.023 0.000 1.186 221 A CA 2.168 54.189 52.037 -0.026 0.000 0.620 221 A CB -0.578 18.433 19.000 0.017 0.000 0.822 221 A HN 0.482 nan 8.150 nan 0.000 0.443 222 M N -0.468 119.149 119.600 0.028 0.000 2.132 222 M HA 0.014 4.495 4.480 0.001 0.000 0.263 222 M C 1.953 178.322 176.300 0.115 0.000 1.065 222 M CA 1.306 56.686 55.300 0.133 0.000 1.122 222 M CB -0.544 32.161 32.600 0.175 0.000 1.365 222 M HN 0.387 nan 8.290 nan 0.000 0.411 223 L N -0.899 120.330 121.223 0.009 0.000 2.131 223 L HA -0.248 4.092 4.340 0.001 0.000 0.210 223 L C 2.176 178.986 176.870 -0.100 0.000 1.092 223 L CA 1.192 55.998 54.840 -0.057 0.000 0.759 223 L CB -0.590 41.305 42.059 -0.273 0.000 0.903 223 L HN 0.283 nan 8.230 nan 0.000 0.435 224 K N -0.467 119.860 120.400 -0.121 0.000 2.057 224 K HA -0.217 4.104 4.320 0.001 0.000 0.206 224 K C 2.147 178.665 176.600 -0.137 0.000 1.050 224 K CA 1.230 57.441 56.287 -0.126 0.000 0.935 224 K CB -0.074 32.358 32.500 -0.114 0.000 0.715 224 K HN 0.282 nan 8.250 nan 0.000 0.439 225 Q N -0.569 119.112 119.800 -0.198 0.000 2.049 225 Q HA -0.114 4.227 4.340 0.001 0.000 0.198 225 Q C 1.014 176.741 176.000 -0.455 0.000 0.971 225 Q CA 1.457 57.018 55.803 -0.403 0.000 0.833 225 Q CB 0.241 28.603 28.738 -0.626 0.000 0.896 225 Q HN 0.354 nan 8.270 nan 0.000 0.434 226 Y N -1.744 118.585 120.300 0.048 0.000 2.442 226 Y HA 0.375 4.926 4.550 0.002 0.000 0.250 226 Y C 1.689 177.686 175.900 0.162 0.000 1.113 226 Y CA 0.146 58.306 58.100 0.100 0.000 1.273 226 Y CB 0.052 38.586 38.460 0.122 0.000 1.138 226 Y HN 0.136 nan 8.280 nan 0.000 0.522 227 A N 0.632 123.605 122.820 0.255 0.000 2.194 227 A HA -0.201 4.120 4.320 0.001 0.000 0.220 227 A C 1.218 179.044 177.584 0.404 0.000 1.162 227 A CA 2.027 54.245 52.037 0.303 0.000 0.674 227 A CB -0.673 18.381 19.000 0.091 0.000 0.789 227 A HN 0.486 nan 8.150 nan 0.000 0.470 228 D N -2.426 118.150 120.400 0.293 0.000 2.424 228 D HA 0.130 4.771 4.640 0.001 0.000 0.220 228 D C 0.736 177.037 176.300 0.001 0.000 1.150 228 D CA 0.181 54.304 54.000 0.205 0.000 0.831 228 D CB 0.184 41.007 40.800 0.039 0.000 0.981 228 D HN 0.463 nan 8.370 nan 0.000 0.500 229 K N -0.271 120.292 120.400 0.271 0.000 2.864 229 K HA 0.152 4.473 4.320 0.001 0.000 0.192 229 K C -0.155 176.721 176.600 0.460 0.000 1.576 229 K CA -0.084 56.327 56.287 0.208 0.000 1.283 229 K CB 0.700 33.323 32.500 0.205 0.000 1.778 229 K HN 0.051 nan 8.250 nan 0.000 0.611 230 L N 2.479 123.994 121.223 0.487 0.000 2.375 230 L HA 0.360 4.701 4.340 0.001 0.000 0.268 230 L C 0.371 177.449 176.870 0.346 0.000 1.058 230 L CA -0.751 54.328 54.840 0.398 0.000 0.803 230 L CB 1.289 43.492 42.059 0.239 0.000 1.212 230 L HN 0.148 nan 8.230 nan 0.000 0.451 231 E N 0.483 120.745 120.200 0.102 0.000 2.343 231 E HA -0.012 4.339 4.350 0.001 0.000 0.269 231 E C 0.429 176.977 176.600 -0.087 0.000 1.047 231 E CA -0.266 55.893 56.400 -0.402 0.000 0.874 231 E CB 1.003 30.331 29.700 -0.620 0.000 1.033 231 E HN 0.421 nan 8.360 nan 0.000 0.409 232 F N 4.033 123.799 119.950 -0.308 0.000 2.087 232 F HA -0.298 4.229 4.527 0.000 0.000 0.299 232 F C 1.957 177.752 175.800 -0.007 0.000 1.100 232 F CA 1.664 59.612 58.000 -0.086 0.000 1.226 232 F CB -0.144 38.765 39.000 -0.152 0.000 0.983 232 F HN 0.495 nan 8.300 nan 0.000 0.479 233 M N -0.702 118.836 119.600 -0.103 0.000 2.149 233 M HA -0.237 4.244 4.480 0.001 0.000 0.261 233 M C 2.284 178.608 176.300 0.040 0.000 1.064 233 M CA 1.694 56.927 55.300 -0.112 0.000 1.102 233 M CB -1.823 30.749 32.600 -0.046 0.000 1.369 233 M HN 0.379 nan 8.290 nan 0.000 0.408 234 H N -0.797 118.234 119.070 -0.065 0.000 2.395 234 H HA 0.022 4.578 4.556 0.001 0.000 0.299 234 H C 2.221 177.507 175.328 -0.070 0.000 1.070 234 H CA 0.807 56.821 56.048 -0.057 0.000 1.356 234 H CB 0.235 29.976 29.762 -0.035 0.000 1.401 234 H HN 0.281 nan 8.280 nan 0.000 0.524 235 I N 0.828 121.463 120.570 0.109 0.000 2.179 235 I HA -0.276 3.894 4.170 0.001 0.000 0.242 235 I C 2.114 178.244 176.117 0.022 0.000 1.088 235 I CA 1.057 62.415 61.300 0.096 0.000 1.357 235 I CB -0.135 38.028 38.000 0.272 0.000 1.051 235 I HN 0.224 nan 8.210 nan 0.000 0.409 236 L N -0.062 121.105 121.223 -0.095 0.000 2.131 236 L HA -0.191 4.150 4.340 0.001 0.000 0.210 236 L C 2.512 179.378 176.870 -0.008 0.000 1.092 236 L CA 1.306 56.079 54.840 -0.112 0.000 0.759 236 L CB -0.787 41.095 42.059 -0.294 0.000 0.903 236 L HN 0.270 nan 8.230 nan 0.000 0.435 237 T N -0.981 113.570 114.554 -0.005 0.000 2.867 237 T HA -0.140 4.211 4.350 0.001 0.000 0.268 237 T C 2.038 176.745 174.700 0.012 0.000 1.057 237 T CA 0.974 63.079 62.100 0.008 0.000 1.136 237 T CB -0.080 68.779 68.868 -0.016 0.000 0.874 237 T HN 0.267 nan 8.240 nan 0.000 0.466 238 R N 0.287 120.787 120.500 0.000 0.000 2.092 238 R HA -0.005 4.336 4.340 0.001 0.000 0.231 238 R C 2.428 178.773 176.300 0.075 0.000 1.119 238 R CA 0.762 56.872 56.100 0.017 0.000 0.970 238 R CB -0.453 29.835 30.300 -0.019 0.000 0.864 238 R HN 0.226 nan 8.270 nan 0.000 0.440 239 V N 1.656 121.620 119.914 0.084 0.000 2.343 239 V HA -0.265 3.855 4.120 0.001 0.000 0.247 239 V C 1.647 177.836 176.094 0.159 0.000 1.051 239 V CA 1.782 64.151 62.300 0.115 0.000 1.036 239 V CB -0.529 31.351 31.823 0.094 0.000 0.654 239 V HN 0.342 nan 8.190 nan 0.000 0.451 240 N N 0.266 119.051 118.700 0.142 0.000 2.069 240 N HA -0.197 4.544 4.740 0.001 0.000 0.191 240 N C 1.957 177.536 175.510 0.114 0.000 1.031 240 N CA 1.658 54.788 53.050 0.134 0.000 0.852 240 N CB -0.467 38.074 38.487 0.091 0.000 1.018 240 N HN 0.430 nan 8.380 nan 0.000 0.423 241 R N 1.120 121.671 120.500 0.085 0.000 2.081 241 R HA -0.032 4.309 4.340 0.001 0.000 0.235 241 R C 2.079 178.439 176.300 0.100 0.000 1.131 241 R CA 1.335 57.478 56.100 0.072 0.000 0.960 241 R CB -0.007 30.318 30.300 0.042 0.000 0.856 241 R HN 0.149 nan 8.270 nan 0.000 0.436 242 K N 0.002 120.480 120.400 0.132 0.000 2.026 242 K HA -0.123 4.197 4.320 0.001 0.000 0.208 242 K C 1.966 178.745 176.600 0.298 0.000 1.048 242 K CA 1.669 58.067 56.287 0.184 0.000 0.929 242 K CB -0.145 32.476 32.500 0.202 0.000 0.713 242 K HN 0.218 nan 8.250 nan 0.000 0.439 243 V N -0.383 119.698 119.914 0.279 0.000 2.548 243 V HA -0.048 4.072 4.120 0.001 0.000 0.249 243 V C 1.954 178.210 176.094 0.270 0.000 1.055 243 V CA 1.878 64.359 62.300 0.301 0.000 1.065 243 V CB -0.255 31.698 31.823 0.216 0.000 0.681 243 V HN 0.327 nan 8.190 nan 0.000 0.462 244 A N 0.863 123.795 122.820 0.186 0.000 1.968 244 A HA -0.054 4.267 4.320 0.001 0.000 0.217 244 A C 2.437 180.067 177.584 0.078 0.000 1.169 244 A CA 2.229 54.342 52.037 0.127 0.000 0.638 244 A CB -0.833 18.221 19.000 0.090 0.000 0.812 244 A HN 0.796 nan 8.150 nan 0.000 0.446 245 T N -3.100 111.494 114.554 0.067 0.000 3.021 245 T HA 0.098 4.448 4.350 0.001 0.000 0.245 245 T C 1.488 176.153 174.700 -0.059 0.000 1.028 245 T CA 0.969 63.072 62.100 0.005 0.000 1.139 245 T CB -0.194 68.675 68.868 0.002 0.000 0.884 245 T HN 0.489 nan 8.240 nan 0.000 0.457 246 E N 0.061 120.213 120.200 -0.080 0.000 2.385 246 E HA 0.231 4.581 4.350 0.001 0.000 0.194 246 E C -0.620 175.628 176.600 -0.587 0.000 1.013 246 E CA 0.177 56.388 56.400 -0.315 0.000 0.866 246 E CB 0.101 29.556 29.700 -0.409 0.000 0.832 246 E HN 0.481 nan 8.360 nan 0.000 0.500 247 F N 0.940 120.638 119.950 -0.421 0.000 2.450 247 F HA 0.412 4.939 4.527 0.001 0.000 0.332 247 F C 0.118 175.444 175.800 -0.790 0.000 1.093 247 F CA -0.776 56.719 58.000 -0.842 0.000 1.003 247 F CB 1.637 39.765 39.000 -1.454 0.000 1.151 247 F HN -0.255 nan 8.300 nan 0.000 0.474 248 E N 1.029 120.875 120.200 -0.589 0.000 2.304 248 E HA 0.369 4.719 4.350 0.001 0.000 0.277 248 E C -1.303 175.179 176.600 -0.196 0.000 0.898 248 E CA -0.699 55.513 56.400 -0.313 0.000 0.764 248 E CB 1.608 31.183 29.700 -0.207 0.000 1.216 248 E HN 0.629 nan 8.360 nan 0.000 0.419 249 S N 3.183 118.843 115.700 -0.067 0.000 2.564 249 S HA 0.380 4.851 4.470 0.001 0.000 0.278 249 S C -0.389 174.140 174.600 -0.119 0.000 1.333 249 S CA -0.623 57.535 58.200 -0.069 0.000 1.048 249 S CB 0.510 63.267 63.200 -0.738 0.000 0.900 249 S HN 0.424 nan 8.310 nan 0.000 0.505 250 F N 2.062 121.979 119.950 -0.055 0.000 2.482 250 F HA 0.686 5.214 4.527 0.001 0.000 0.331 250 F C -0.124 175.713 175.800 0.062 0.000 1.115 250 F CA -0.142 57.909 58.000 0.084 0.000 0.955 250 F CB 1.854 40.869 39.000 0.025 0.000 1.136 250 F HN 0.843 nan 8.300 nan 0.000 0.452 251 S N 4.699 120.114 115.700 -0.476 0.000 2.543 251 S HA 0.386 4.857 4.470 0.001 0.000 0.274 251 S C -0.188 174.055 174.600 -0.596 0.000 1.149 251 S CA -0.585 57.352 58.200 -0.438 0.000 0.866 251 S CB 0.516 63.712 63.200 -0.008 0.000 1.111 251 S HN 0.496 nan 8.310 nan 0.000 0.457 252 F N 1.533 121.382 119.950 -0.169 0.000 2.456 252 F HA 0.242 4.770 4.527 0.001 0.000 0.298 252 F C 1.482 177.241 175.800 -0.069 0.000 1.104 252 F CA 0.249 58.163 58.000 -0.144 0.000 1.435 252 F CB -0.050 38.931 39.000 -0.032 0.000 1.078 252 F HN 0.551 nan 8.300 nan 0.000 0.546 253 D N 0.653 121.143 120.400 0.150 0.000 2.393 253 D HA 0.253 4.894 4.640 0.001 0.000 0.232 253 D C 1.334 177.703 176.300 0.116 0.000 1.192 253 D CA 0.237 54.336 54.000 0.164 0.000 0.882 253 D CB 1.320 42.293 40.800 0.289 0.000 1.038 253 D HN 0.140 nan 8.370 nan 0.000 0.499 254 A N 3.190 126.039 122.820 0.048 0.000 2.042 254 A HA -0.238 4.083 4.320 0.001 0.000 0.222 254 A C 2.096 179.697 177.584 0.028 0.000 1.167 254 A CA 2.343 54.400 52.037 0.033 0.000 0.649 254 A CB -0.758 18.247 19.000 0.007 0.000 0.809 254 A HN 0.675 nan 8.150 nan 0.000 0.457 255 T N -4.323 110.198 114.554 -0.055 0.000 2.995 255 T HA -0.004 4.347 4.350 0.001 0.000 0.269 255 T C 1.014 175.559 174.700 -0.257 0.000 1.091 255 T CA 1.136 63.114 62.100 -0.204 0.000 1.128 255 T CB -0.439 68.215 68.868 -0.357 0.000 0.891 255 T HN 0.266 nan 8.240 nan 0.000 0.492 256 F N 0.662 120.682 119.950 0.116 0.000 2.664 256 F HA 0.428 4.955 4.527 0.001 0.000 0.303 256 F C 0.721 176.542 175.800 0.034 0.000 1.092 256 F CA -1.338 56.778 58.000 0.193 0.000 1.305 256 F CB -0.286 38.868 39.000 0.256 0.000 1.054 256 F HN 0.296 nan 8.300 nan 0.000 0.565 257 H N 0.091 119.182 119.070 0.034 0.000 2.472 257 H HA 0.591 5.148 4.556 0.001 0.000 0.335 257 H C 0.729 176.012 175.328 -0.075 0.000 1.136 257 H CA -0.404 55.586 56.048 -0.098 0.000 1.264 257 H CB 1.288 30.958 29.762 -0.154 0.000 1.486 257 H HN 0.121 nan 8.280 nan 0.000 0.517 258 A N 2.841 125.214 122.820 -0.745 0.000 2.872 258 A HA -0.174 4.147 4.320 0.001 0.000 0.273 258 A C -0.230 177.237 177.584 -0.195 0.000 1.442 258 A CA 0.741 52.500 52.037 -0.463 0.000 0.801 258 A CB -2.104 16.693 19.000 -0.338 0.000 1.031 258 A HN 0.486 nan 8.150 nan 0.000 0.582 259 K N 0.444 120.723 120.400 -0.201 0.000 2.110 259 K HA 0.612 4.933 4.320 0.001 0.000 0.263 259 K C 0.337 176.951 176.600 0.022 0.000 0.975 259 K CA -0.352 55.908 56.287 -0.045 0.000 0.895 259 K CB 0.990 33.526 32.500 0.059 0.000 1.060 259 K HN 0.397 nan 8.250 nan 0.000 0.448 260 K N 1.440 121.935 120.400 0.159 0.000 2.211 260 K HA 0.372 4.692 4.320 0.001 0.000 0.237 260 K C -0.411 176.404 176.600 0.357 0.000 1.002 260 K CA -0.719 55.704 56.287 0.226 0.000 0.885 260 K CB 1.685 34.258 32.500 0.122 0.000 1.136 260 K HN 0.557 nan 8.250 nan 0.000 0.448 261 Q N 0.810 120.847 119.800 0.395 0.000 2.379 261 Q HA 0.541 4.882 4.340 0.001 0.000 0.278 261 Q C -1.763 174.356 176.000 0.199 0.000 1.068 261 Q CA -0.823 55.186 55.803 0.343 0.000 0.816 261 Q CB 1.977 31.034 28.738 0.531 0.000 1.387 261 Q HN 0.486 nan 8.270 nan 0.000 0.413 262 I N 4.500 125.116 120.570 0.077 0.000 2.468 262 I HA 0.492 4.662 4.170 0.001 0.000 0.284 262 I C -2.695 173.437 176.117 0.025 0.000 1.038 262 I CA -2.303 59.026 61.300 0.049 0.000 1.083 262 I CB 1.837 39.829 38.000 -0.013 0.000 1.223 262 I HN 0.532 nan 8.210 nan 0.000 0.443 263 P HA 0.163 nan 4.420 nan 0.000 0.274 263 P C -1.261 176.044 177.300 0.008 0.000 1.264 263 P CA -0.385 62.698 63.100 -0.028 0.000 0.795 263 P CB 0.440 32.175 31.700 0.060 0.000 1.064 264 C N 1.411 120.723 119.300 0.020 0.000 2.620 264 C HA 0.515 4.975 4.460 0.001 0.000 0.356 264 C C -0.725 174.370 174.990 0.174 0.000 1.082 264 C CA -0.617 58.452 59.018 0.085 0.000 1.293 264 C CB -1.274 26.498 27.740 0.053 0.000 1.836 264 C HN 0.373 nan 8.230 nan 0.000 0.453 265 I N 5.895 126.549 120.570 0.139 0.000 2.371 265 I HA 0.422 4.593 4.170 0.001 0.000 0.290 265 I C -0.169 176.061 176.117 0.188 0.000 1.028 265 I CA -0.183 61.205 61.300 0.148 0.000 1.345 265 I CB 1.306 39.352 38.000 0.076 0.000 1.407 265 I HN 0.343 nan 8.210 nan 0.000 0.501 266 V N 5.267 125.340 119.914 0.265 0.000 2.349 266 V HA 0.260 4.381 4.120 0.001 0.000 0.284 266 V C -0.020 176.251 176.094 0.295 0.000 1.014 266 V CA -0.351 62.127 62.300 0.297 0.000 0.826 266 V CB 1.385 33.454 31.823 0.410 0.000 1.009 266 V HN 0.792 nan 8.190 nan 0.000 0.431 267 S N 4.911 120.738 115.700 0.211 0.000 2.449 267 S HA 0.699 5.170 4.470 0.001 0.000 0.310 267 S C 0.010 174.727 174.600 0.195 0.000 1.096 267 S CA -0.555 57.759 58.200 0.190 0.000 1.095 267 S CB 1.107 64.386 63.200 0.131 0.000 1.007 267 S HN 0.660 nan 8.310 nan 0.000 0.474 268 M N 4.987 124.724 119.600 0.228 0.000 2.596 268 M HA 0.407 4.888 4.480 0.001 0.000 0.364 268 M C -0.606 175.823 176.300 0.215 0.000 1.158 268 M CA 0.096 55.529 55.300 0.223 0.000 0.940 268 M CB 0.465 33.234 32.600 0.282 0.000 1.388 268 M HN 0.454 nan 8.290 nan 0.000 0.522 269 L N 0.091 121.431 121.223 0.196 0.000 2.452 269 L HA 0.255 4.595 4.340 0.001 0.000 0.267 269 L C 1.342 178.313 176.870 0.170 0.000 1.188 269 L CA 0.062 55.040 54.840 0.229 0.000 0.821 269 L CB 0.865 43.070 42.059 0.243 0.000 1.102 269 L HN 0.400 nan 8.230 nan 0.000 0.470 270 T N -2.373 112.276 114.554 0.158 0.000 3.044 270 T HA 0.278 4.629 4.350 0.001 0.000 0.260 270 T C 0.370 174.990 174.700 -0.133 0.000 1.019 270 T CA -0.200 61.915 62.100 0.025 0.000 0.921 270 T CB 0.275 69.165 68.868 0.036 0.000 1.053 270 T HN 0.502 nan 8.240 nan 0.000 0.533 271 K N 0.608 120.839 120.400 -0.282 0.000 2.522 271 K HA 0.469 4.790 4.320 0.001 0.000 0.275 271 K C -1.200 175.251 176.600 -0.247 0.000 1.006 271 K CA -0.877 55.135 56.287 -0.459 0.000 0.890 271 K CB 2.238 34.108 32.500 -1.050 0.000 1.475 271 K HN 0.146 nan 8.250 nan 0.000 0.441 272 E N 1.031 121.130 120.200 -0.168 0.000 2.343 272 E HA 0.245 4.596 4.350 0.001 0.000 0.269 272 E C -1.018 175.519 176.600 -0.105 0.000 1.047 272 E CA -0.609 55.708 56.400 -0.138 0.000 0.874 272 E CB 0.834 30.464 29.700 -0.117 0.000 1.033 272 E HN 0.133 nan 8.360 nan 0.000 0.409 273 L N 3.302 124.357 121.223 -0.280 0.000 2.356 273 L HA 0.398 4.739 4.340 0.001 0.000 0.277 273 L C -1.891 174.536 176.870 -0.739 0.000 0.996 273 L CA -0.507 54.155 54.840 -0.297 0.000 0.822 273 L CB 0.687 42.606 42.059 -0.232 0.000 1.256 273 L HN 0.420 nan 8.230 nan 0.000 0.413 274 Y N 4.632 124.675 120.300 -0.428 0.000 2.391 274 Y HA 0.398 4.949 4.550 0.000 0.000 0.341 274 Y C -0.012 175.521 175.900 -0.611 0.000 0.965 274 Y CA -0.441 57.297 58.100 -0.603 0.000 1.067 274 Y CB 1.559 39.508 38.460 -0.853 0.000 1.199 274 Y HN 0.502 nan 8.280 nan 0.000 0.450 275 F N 1.218 121.072 119.950 -0.159 0.000 2.797 275 F HA 0.102 4.630 4.527 0.002 0.000 0.302 275 F C 0.036 175.706 175.800 -0.217 0.000 1.130 275 F CA -0.664 57.273 58.000 -0.106 0.000 1.387 275 F CB -0.476 38.505 39.000 -0.033 0.000 1.107 275 F HN 0.405 nan 8.300 nan 0.000 0.577 276 Y N -2.171 118.085 120.300 -0.073 0.000 2.602 276 Y HA 0.769 5.320 4.550 0.002 0.000 0.330 276 Y C -0.446 175.170 175.900 -0.474 0.000 1.114 276 Y CA -2.178 55.724 58.100 -0.331 0.000 1.182 276 Y CB 0.434 38.846 38.460 -0.079 0.000 1.305 276 Y HN 0.002 nan 8.280 nan 0.000 0.502 277 H N 0.000 119.273 119.070 0.338 0.000 2.539 277 H HA 0.000 4.556 4.556 0.001 0.000 0.296 277 H CA 0.000 56.165 56.048 0.194 0.000 1.023 277 H CB 0.000 29.820 29.762 0.097 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496