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 2vz0_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 3 A N 2.163 124.908 122.820 -0.125 0.000 2.363 3 A HA 0.554 4.874 4.320 0.000 0.000 0.270 3 A C -2.294 175.165 177.584 -0.208 0.000 1.121 3 A CA -1.009 50.912 52.037 -0.195 0.000 0.800 3 A CB 0.117 18.992 19.000 -0.207 0.000 1.052 3 A HN 0.303 nan 8.150 nan 0.000 0.493 4 P HA 0.415 nan 4.420 nan 0.000 0.273 4 P C -0.521 176.720 177.300 -0.099 0.000 1.250 4 P CA -0.047 62.921 63.100 -0.220 0.000 0.793 4 P CB 1.070 32.546 31.700 -0.374 0.000 1.011 5 A N 0.240 123.107 122.820 0.079 0.000 2.386 5 A HA 0.751 5.072 4.320 0.000 0.000 0.311 5 A C -0.980 176.740 177.584 0.227 0.000 1.068 5 A CA -0.627 51.474 52.037 0.106 0.000 0.743 5 A CB 1.497 20.546 19.000 0.081 0.000 1.258 5 A HN 0.613 nan 8.150 nan 0.000 0.429 6 A N 1.055 123.974 122.820 0.165 0.000 2.414 6 A HA 0.700 5.020 4.320 0.000 0.000 0.306 6 A C -1.042 176.595 177.584 0.088 0.000 1.054 6 A CA -0.467 51.601 52.037 0.050 0.000 0.724 6 A CB 1.438 20.316 19.000 -0.203 0.000 1.267 6 A HN 1.182 nan 8.150 nan 0.000 0.418 7 V N 2.350 122.308 119.914 0.072 0.000 2.394 7 V HA 0.446 4.567 4.120 0.000 0.000 0.282 7 V C -0.412 175.697 176.094 0.024 0.000 1.031 7 V CA -0.333 62.015 62.300 0.080 0.000 0.881 7 V CB 1.365 33.244 31.823 0.093 0.000 0.982 7 V HN 0.628 nan 8.190 nan 0.000 0.451 8 V N 4.434 124.381 119.914 0.055 0.000 2.378 8 V HA 0.419 4.539 4.120 0.000 0.000 0.288 8 V C 0.417 176.574 176.094 0.104 0.000 1.016 8 V CA -0.596 61.729 62.300 0.041 0.000 0.840 8 V CB 1.952 33.794 31.823 0.032 0.000 0.994 8 V HN 0.988 nan 8.190 nan 0.000 0.431 9 T N 0.836 115.432 114.554 0.070 0.000 2.910 9 T HA 0.526 4.876 4.350 0.000 0.000 0.293 9 T C 1.049 175.895 174.700 0.242 0.000 1.015 9 T CA 0.325 62.505 62.100 0.133 0.000 1.094 9 T CB 1.338 70.146 68.868 -0.099 0.000 0.968 9 T HN 1.896 nan 8.240 nan 0.000 0.521 10 G N 1.230 110.324 108.800 0.490 0.000 2.366 10 G HA2 -0.047 3.913 3.960 0.000 0.000 0.299 10 G HA3 -0.047 3.913 3.960 0.000 0.000 0.299 10 G C 0.695 175.689 174.900 0.156 0.000 1.020 10 G CA 0.043 45.303 45.100 0.267 0.000 1.026 10 G HN 1.553 nan 8.290 nan 0.000 0.512 11 A N -0.959 121.952 122.820 0.152 0.000 2.307 11 A HA 0.694 5.014 4.320 0.000 0.000 0.218 11 A C 2.330 179.952 177.584 0.063 0.000 1.228 11 A CA 1.290 53.385 52.037 0.097 0.000 0.857 11 A CB -0.086 18.976 19.000 0.102 0.000 0.897 11 A HN 1.688 nan 8.150 nan 0.000 0.495 12 A N -0.168 122.689 122.820 0.061 0.000 1.970 12 A HA 0.188 4.509 4.320 0.000 0.000 0.216 12 A C 1.054 178.640 177.584 0.004 0.000 1.170 12 A CA 0.957 53.004 52.037 0.016 0.000 0.645 12 A CB 0.089 19.088 19.000 -0.003 0.000 0.816 12 A HN 0.432 nan 8.150 nan 0.000 0.447 13 K N -2.413 117.999 120.400 0.019 0.000 2.480 13 K HA 0.608 4.929 4.320 0.000 0.000 0.258 13 K C 0.070 176.676 176.600 0.011 0.000 0.990 13 K CA -0.959 55.333 56.287 0.009 0.000 0.857 13 K CB 2.092 34.598 32.500 0.011 0.000 1.384 13 K HN 0.266 nan 8.250 nan 0.000 0.446 14 R N -0.344 120.157 120.500 0.001 0.000 3.923 14 R HA -0.319 4.021 4.340 0.000 0.000 0.400 14 R C 1.443 177.739 176.300 -0.005 0.000 0.241 14 R CA 1.619 57.715 56.100 -0.005 0.000 1.284 14 R CB -1.544 28.752 30.300 -0.007 0.000 1.006 14 R HN 0.612 nan 8.270 nan 0.000 0.559 15 I N 0.339 120.903 120.570 -0.009 0.000 2.286 15 I HA -0.138 4.033 4.170 0.000 0.000 0.245 15 I C 2.498 178.615 176.117 -0.000 0.000 1.104 15 I CA 1.750 63.043 61.300 -0.011 0.000 1.397 15 I CB -0.518 37.468 38.000 -0.024 0.000 1.072 15 I HN 0.739 nan 8.210 nan 0.000 0.417 16 G N 0.448 109.256 108.800 0.013 0.000 2.442 16 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 16 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 16 G C 1.776 176.690 174.900 0.022 0.000 1.141 16 G CA 0.597 45.711 45.100 0.025 0.000 0.763 16 G HN 0.255 nan 8.290 nan 0.000 0.554 17 R N 0.480 120.991 120.500 0.018 0.000 2.083 17 R HA -0.038 4.303 4.340 0.000 0.000 0.237 17 R C 2.896 179.200 176.300 0.007 0.000 1.137 17 R CA 1.546 57.653 56.100 0.011 0.000 0.951 17 R CB -0.405 29.897 30.300 0.004 0.000 0.851 17 R HN 0.295 nan 8.270 nan 0.000 0.434 18 A N 0.935 123.757 122.820 0.004 0.000 1.933 18 A HA -0.147 4.173 4.320 0.000 0.000 0.218 18 A C 2.150 179.738 177.584 0.006 0.000 1.175 18 A CA 1.411 53.450 52.037 0.005 0.000 0.628 18 A CB -0.482 18.518 19.000 0.000 0.000 0.814 18 A HN 0.364 nan 8.150 nan 0.000 0.444 19 I N -0.327 120.243 120.570 0.000 0.000 2.142 19 I HA -0.292 3.878 4.170 0.000 0.000 0.240 19 I C 3.009 179.121 176.117 -0.009 0.000 1.078 19 I CA 1.156 62.450 61.300 -0.010 0.000 1.343 19 I CB -0.388 37.601 38.000 -0.020 0.000 1.046 19 I HN 0.359 nan 8.210 nan 0.000 0.405 20 A N 0.373 123.195 122.820 0.005 0.000 1.902 20 A HA -0.158 4.163 4.320 0.000 0.000 0.217 20 A C 2.441 180.052 177.584 0.046 0.000 1.181 20 A CA 1.787 53.835 52.037 0.019 0.000 0.623 20 A CB -1.020 17.997 19.000 0.028 0.000 0.818 20 A HN 0.241 nan 8.150 nan 0.000 0.443 21 V N 0.029 119.964 119.914 0.035 0.000 2.287 21 V HA -0.301 3.819 4.120 0.000 0.000 0.248 21 V C 2.557 178.705 176.094 0.090 0.000 1.053 21 V CA 2.534 64.868 62.300 0.056 0.000 1.027 21 V CB -0.630 31.211 31.823 0.030 0.000 0.646 21 V HN 0.637 nan 8.190 nan 0.000 0.447 22 K N -0.554 119.880 120.400 0.056 0.000 2.097 22 K HA -0.094 4.227 4.320 0.000 0.000 0.205 22 K C 2.129 178.771 176.600 0.070 0.000 1.050 22 K CA 1.205 57.525 56.287 0.055 0.000 0.938 22 K CB -0.181 32.339 32.500 0.032 0.000 0.718 22 K HN 0.359 nan 8.250 nan 0.000 0.442 23 L N 0.025 121.274 121.223 0.044 0.000 2.046 23 L HA -0.248 4.092 4.340 0.000 0.000 0.208 23 L C 2.733 179.715 176.870 0.188 0.000 1.077 23 L CA 1.428 56.288 54.840 0.034 0.000 0.747 23 L CB -0.627 41.338 42.059 -0.157 0.000 0.896 23 L HN 0.434 nan 8.230 nan 0.000 0.432 24 H N 0.330 119.439 119.070 0.066 0.000 2.353 24 H HA -0.169 4.387 4.556 0.000 0.000 0.300 24 H C 2.142 177.502 175.328 0.052 0.000 1.090 24 H CA 1.771 57.855 56.048 0.061 0.000 1.327 24 H CB 0.219 29.997 29.762 0.027 0.000 1.383 24 H HN 0.443 nan 8.280 nan 0.000 0.508 25 Q N -0.425 119.435 119.800 0.101 0.000 2.226 25 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 25 Q C 1.962 177.962 176.000 -0.000 0.000 0.975 25 Q CA 1.791 57.616 55.803 0.036 0.000 0.866 25 Q CB 0.146 28.924 28.738 0.067 0.000 0.915 25 Q HN 0.399 nan 8.270 nan 0.000 0.440 26 T N -1.324 113.259 114.554 0.048 0.000 3.085 26 T HA 0.079 4.429 4.350 0.000 0.000 0.263 26 T C 1.147 175.835 174.700 -0.019 0.000 1.127 26 T CA 0.931 63.068 62.100 0.061 0.000 1.103 26 T CB 0.271 69.240 68.868 0.170 0.000 0.921 26 T HN 0.593 nan 8.240 nan 0.000 0.510 27 G N 0.014 108.765 108.800 -0.081 0.000 2.205 27 G HA2 -0.174 3.787 3.960 0.000 0.000 0.180 27 G HA3 -0.174 3.787 3.960 0.000 0.000 0.180 27 G C -0.109 174.637 174.900 -0.257 0.000 1.004 27 G CA -0.786 44.191 45.100 -0.205 0.000 0.670 27 G HN 0.474 nan 8.290 nan 0.000 0.496 28 Y N 1.553 121.751 120.300 -0.171 0.000 2.411 28 Y HA 0.531 5.081 4.550 0.001 0.000 0.333 28 Y C 1.542 177.320 175.900 -0.204 0.000 1.186 28 Y CA -0.036 57.969 58.100 -0.158 0.000 1.381 28 Y CB 0.523 38.932 38.460 -0.084 0.000 1.273 28 Y HN 0.105 nan 8.280 nan 0.000 0.546 29 R N 1.889 122.285 120.500 -0.174 0.000 2.441 29 R HA 0.525 4.865 4.340 0.000 0.000 0.284 29 R C -0.997 175.135 176.300 -0.280 0.000 1.070 29 R CA -0.750 55.065 56.100 -0.475 0.000 1.047 29 R CB 0.815 30.344 30.300 -1.286 0.000 1.016 29 R HN 0.518 nan 8.270 nan 0.000 0.477 30 V N -0.687 119.182 119.914 -0.075 0.000 2.709 30 V HA 0.524 4.644 4.120 0.000 0.000 0.308 30 V C -0.408 175.903 176.094 0.361 0.000 1.062 30 V CA -0.978 61.421 62.300 0.164 0.000 0.901 30 V CB 2.118 34.016 31.823 0.127 0.000 1.003 30 V HN 0.399 nan 8.190 nan 0.000 0.425 31 V N 5.794 125.900 119.914 0.320 0.000 2.350 31 V HA 0.444 4.564 4.120 0.000 0.000 0.276 31 V C 0.164 176.373 176.094 0.193 0.000 1.028 31 V CA -0.220 62.235 62.300 0.259 0.000 0.860 31 V CB 1.169 33.119 31.823 0.213 0.000 0.990 31 V HN 0.803 nan 8.190 nan 0.000 0.453 32 I N 5.906 126.587 120.570 0.185 0.000 2.269 32 I HA 0.221 4.391 4.170 0.000 0.000 0.293 32 I C 0.595 176.858 176.117 0.243 0.000 1.106 32 I CA -0.069 61.336 61.300 0.175 0.000 1.248 32 I CB 0.024 38.100 38.000 0.126 0.000 1.444 32 I HN 0.662 nan 8.210 nan 0.000 0.497 33 H N 8.112 127.269 119.070 0.145 0.000 2.562 33 H HA 0.316 4.872 4.556 0.001 0.000 0.352 33 H C -1.428 174.025 175.328 0.208 0.000 1.125 33 H CA -0.123 55.995 56.048 0.117 0.000 1.379 33 H CB 1.142 30.929 29.762 0.042 0.000 1.464 33 H HN 0.569 nan 8.280 nan 0.000 0.563 34 Y N 1.668 121.431 120.300 -0.894 0.000 2.625 34 Y HA 0.266 4.816 4.550 0.000 0.000 0.338 34 Y C 0.102 175.674 175.900 -0.547 0.000 1.123 34 Y CA -0.937 56.809 58.100 -0.589 0.000 1.046 34 Y CB 1.183 39.517 38.460 -0.211 0.000 1.299 34 Y HN 0.709 nan 8.280 nan 0.000 0.464 35 H N 0.120 119.075 119.070 -0.192 0.000 2.329 35 H HA 0.259 4.815 4.556 0.001 0.000 0.285 35 H C 0.141 175.522 175.328 0.088 0.000 1.062 35 H CA 0.354 56.349 56.048 -0.088 0.000 1.511 35 H CB 0.614 30.393 29.762 0.028 0.000 1.471 35 H HN 0.719 nan 8.280 nan 0.000 0.613 36 N N 0.456 119.106 118.700 -0.083 0.000 2.356 36 N HA 0.027 4.767 4.740 0.000 0.000 0.178 36 N C 0.065 175.585 175.510 0.018 0.000 1.075 36 N CA 0.301 53.272 53.050 -0.133 0.000 0.889 36 N CB 0.718 39.077 38.487 -0.213 0.000 0.999 36 N HN 0.057 nan 8.380 nan 0.000 0.464 37 S N 1.039 116.786 115.700 0.079 0.000 3.266 37 S HA 0.361 4.832 4.470 0.000 0.000 0.209 37 S C 1.361 175.821 174.600 -0.235 0.000 1.409 37 S CA -0.396 57.785 58.200 -0.032 0.000 1.179 37 S CB 0.439 63.631 63.200 -0.014 0.000 1.218 37 S HN 0.306 nan 8.310 nan 0.000 0.514 38 A N 1.968 124.609 122.820 -0.299 0.000 1.865 38 A HA -0.198 4.123 4.320 0.000 0.000 0.217 38 A C 2.055 179.380 177.584 -0.432 0.000 1.191 38 A CA 1.801 53.450 52.037 -0.647 0.000 0.623 38 A CB -0.514 18.341 19.000 -0.242 0.000 0.826 38 A HN 0.648 nan 8.150 nan 0.000 0.444 39 E N -0.172 119.893 120.200 -0.226 0.000 2.058 39 E HA -0.160 4.190 4.350 0.000 0.000 0.194 39 E C 2.110 178.617 176.600 -0.156 0.000 0.997 39 E CA 1.368 57.675 56.400 -0.155 0.000 0.801 39 E CB -0.331 29.312 29.700 -0.096 0.000 0.746 39 E HN 0.515 nan 8.360 nan 0.000 0.450 40 A N 1.101 123.832 122.820 -0.148 0.000 1.902 40 A HA -0.095 4.225 4.320 0.000 0.000 0.217 40 A C 2.416 179.913 177.584 -0.144 0.000 1.181 40 A CA 1.890 53.857 52.037 -0.116 0.000 0.623 40 A CB -0.848 18.103 19.000 -0.081 0.000 0.818 40 A HN 0.454 nan 8.150 nan 0.000 0.443 41 A N -0.563 122.109 122.820 -0.247 0.000 1.877 41 A HA -0.017 4.304 4.320 0.000 0.000 0.216 41 A C 2.215 179.691 177.584 -0.180 0.000 1.186 41 A CA 1.892 53.782 52.037 -0.245 0.000 0.620 41 A CB -0.914 17.764 19.000 -0.537 0.000 0.822 41 A HN 0.426 nan 8.150 nan 0.000 0.443 42 V N -0.525 119.259 119.914 -0.217 0.000 2.453 42 V HA -0.168 3.952 4.120 0.000 0.000 0.247 42 V C 2.746 178.788 176.094 -0.087 0.000 1.048 42 V CA 2.077 64.299 62.300 -0.130 0.000 1.049 42 V CB -0.699 31.047 31.823 -0.129 0.000 0.672 42 V HN 0.653 nan 8.190 nan 0.000 0.457 43 S N 0.168 115.813 115.700 -0.091 0.000 2.370 43 S HA -0.213 4.257 4.470 0.000 0.000 0.226 43 S C 1.971 176.536 174.600 -0.058 0.000 1.033 43 S CA 2.110 60.271 58.200 -0.065 0.000 1.011 43 S CB -0.335 62.828 63.200 -0.062 0.000 0.852 43 S HN 0.461 nan 8.310 nan 0.000 0.457 44 L N 1.790 122.975 121.223 -0.063 0.000 2.056 44 L HA 0.149 4.489 4.340 0.000 0.000 0.207 44 L C 2.472 179.301 176.870 -0.068 0.000 1.078 44 L CA 2.139 56.944 54.840 -0.058 0.000 0.749 44 L CB -1.259 40.772 42.059 -0.047 0.000 0.901 44 L HN 0.303 nan 8.230 nan 0.000 0.433 45 A N -0.582 122.205 122.820 -0.054 0.000 1.883 45 A HA -0.249 4.072 4.320 0.000 0.000 0.217 45 A C 2.009 179.566 177.584 -0.045 0.000 1.186 45 A CA 1.998 54.011 52.037 -0.040 0.000 0.624 45 A CB -0.982 18.014 19.000 -0.007 0.000 0.822 45 A HN 0.548 nan 8.150 nan 0.000 0.444 46 D N -0.680 119.697 120.400 -0.039 0.000 2.104 46 D HA -0.169 4.472 4.640 0.000 0.000 0.194 46 D C 1.908 178.186 176.300 -0.036 0.000 0.994 46 D CA 1.502 55.485 54.000 -0.029 0.000 0.830 46 D CB -0.382 40.401 40.800 -0.028 0.000 0.959 46 D HN 0.702 nan 8.370 nan 0.000 0.452 47 E N 0.115 120.285 120.200 -0.049 0.000 2.058 47 E HA -0.149 4.202 4.350 0.000 0.000 0.194 47 E C 2.318 178.870 176.600 -0.079 0.000 0.997 47 E CA 0.649 57.018 56.400 -0.051 0.000 0.801 47 E CB -0.058 29.611 29.700 -0.051 0.000 0.746 47 E HN 0.234 nan 8.360 nan 0.000 0.450 48 L N 0.861 121.987 121.223 -0.162 0.000 2.056 48 L HA -0.167 4.173 4.340 0.000 0.000 0.207 48 L C 2.270 179.038 176.870 -0.169 0.000 1.078 48 L CA 0.789 55.411 54.840 -0.363 0.000 0.749 48 L CB -0.539 41.122 42.059 -0.663 0.000 0.901 48 L HN 0.146 nan 8.230 nan 0.000 0.433 49 N N 0.348 119.007 118.700 -0.069 0.000 2.309 49 N HA -0.183 4.557 4.740 0.000 0.000 0.182 49 N C 1.753 177.281 175.510 0.031 0.000 1.018 49 N CA 0.958 54.019 53.050 0.019 0.000 0.876 49 N CB -0.109 38.395 38.487 0.028 0.000 0.972 49 N HN 0.350 nan 8.380 nan 0.000 0.434 50 K N 1.168 121.576 120.400 0.012 0.000 2.057 50 K HA -0.166 4.155 4.320 0.000 0.000 0.207 50 K C 1.665 178.288 176.600 0.038 0.000 1.049 50 K CA 1.203 57.502 56.287 0.020 0.000 0.931 50 K CB 0.114 32.618 32.500 0.008 0.000 0.714 50 K HN -0.108 nan 8.250 nan 0.000 0.440 51 E N 0.604 120.839 120.200 0.057 0.000 2.017 51 E HA -0.064 4.286 4.350 0.000 0.000 0.193 51 E C -0.061 176.602 176.600 0.105 0.000 0.997 51 E CA 1.405 57.864 56.400 0.098 0.000 0.804 51 E CB 0.261 30.068 29.700 0.178 0.000 0.757 51 E HN 0.165 nan 8.360 nan 0.000 0.448 52 R N -0.327 120.261 120.500 0.146 0.000 2.515 52 R HA 0.380 4.721 4.340 0.000 0.000 0.291 52 R C -0.991 175.373 176.300 0.107 0.000 1.046 52 R CA -0.391 55.773 56.100 0.107 0.000 0.914 52 R CB 2.104 32.453 30.300 0.082 0.000 1.191 52 R HN -0.073 nan 8.270 nan 0.000 0.435 53 S N 2.143 117.885 115.700 0.071 0.000 2.552 53 S HA -0.009 4.462 4.470 0.000 0.000 0.289 53 S C 0.378 175.033 174.600 0.091 0.000 1.304 53 S CA -0.026 58.216 58.200 0.069 0.000 1.063 53 S CB 0.078 63.309 63.200 0.051 0.000 0.848 53 S HN 0.785 nan 8.310 nan 0.000 0.499 54 N N -0.050 118.716 118.700 0.110 0.000 2.740 54 N HA -0.171 4.569 4.740 0.000 0.000 0.248 54 N C 0.494 176.145 175.510 0.234 0.000 1.062 54 N CA 0.978 54.126 53.050 0.163 0.000 0.704 54 N CB -1.595 36.974 38.487 0.137 0.000 0.968 54 N HN 0.803 nan 8.380 nan 0.000 0.547 55 T N -4.829 109.843 114.554 0.196 0.000 3.040 55 T HA 0.620 4.971 4.350 0.000 0.000 0.266 55 T C 0.303 175.094 174.700 0.151 0.000 1.005 55 T CA 0.259 62.426 62.100 0.112 0.000 0.906 55 T CB 0.793 69.763 68.868 0.170 0.000 1.082 55 T HN 0.449 nan 8.240 nan 0.000 0.531 56 A N 1.427 124.401 122.820 0.256 0.000 2.398 56 A HA 0.809 5.130 4.320 0.000 0.000 0.301 56 A C -0.497 177.245 177.584 0.264 0.000 1.041 56 A CA -0.712 51.474 52.037 0.248 0.000 0.711 56 A CB 1.796 20.820 19.000 0.040 0.000 1.240 56 A HN 0.941 nan 8.150 nan 0.000 0.420 57 V N 0.368 120.450 119.914 0.281 0.000 3.102 57 V HA 0.952 5.072 4.120 0.000 0.000 0.312 57 V C -0.098 176.080 176.094 0.139 0.000 1.135 57 V CA -0.463 61.920 62.300 0.138 0.000 1.022 57 V CB 1.292 33.121 31.823 0.010 0.000 1.056 57 V HN 1.729 nan 8.190 nan 0.000 0.436 58 V N -0.783 119.210 119.914 0.131 0.000 2.881 58 V HA 0.908 5.029 4.120 0.000 0.000 0.316 58 V C -0.269 175.955 176.094 0.217 0.000 1.070 58 V CA -0.442 61.988 62.300 0.216 0.000 0.976 58 V CB 1.252 33.220 31.823 0.241 0.000 1.038 58 V HN 1.637 nan 8.190 nan 0.000 0.446 59 C N 4.057 123.487 119.300 0.216 0.000 2.599 59 C HA 0.482 4.942 4.460 0.000 0.000 0.354 59 C C -0.631 174.185 174.990 -0.291 0.000 1.092 59 C CA -0.249 58.792 59.018 0.039 0.000 1.280 59 C CB 1.130 28.922 27.740 0.086 0.000 1.829 59 C HN 1.123 nan 8.230 nan 0.000 0.454 60 Q N 3.156 122.671 119.800 -0.475 0.000 2.261 60 Q HA 0.721 5.061 4.340 0.000 0.000 0.252 60 Q C -0.535 175.313 176.000 -0.254 0.000 0.915 60 Q CA 0.240 55.552 55.803 -0.818 0.000 0.915 60 Q CB 1.784 30.160 28.738 -0.602 0.000 1.204 60 Q HN 1.087 nan 8.270 nan 0.000 0.421 61 A N 3.591 126.331 122.820 -0.134 0.000 2.565 61 A HA 0.265 4.585 4.320 0.000 0.000 0.298 61 A C -1.506 176.143 177.584 0.108 0.000 1.062 61 A CA -0.792 51.292 52.037 0.078 0.000 0.723 61 A CB 1.230 20.301 19.000 0.119 0.000 1.282 61 A HN 0.675 nan 8.150 nan 0.000 0.400 62 D N 1.605 121.977 120.400 -0.047 0.000 2.348 62 D HA 0.406 5.046 4.640 0.000 0.000 0.253 62 D C 0.370 176.564 176.300 -0.176 0.000 1.161 62 D CA 0.041 53.839 54.000 -0.336 0.000 0.876 62 D CB 0.824 41.487 40.800 -0.230 0.000 1.160 62 D HN 0.399 nan 8.370 nan 0.000 0.459 63 L N 2.861 123.969 121.223 -0.191 0.000 2.818 63 L HA 0.142 4.482 4.340 0.000 0.000 0.243 63 L C 0.668 177.499 176.870 -0.064 0.000 1.185 63 L CA -0.170 54.612 54.840 -0.098 0.000 0.988 63 L CB 0.168 42.176 42.059 -0.086 0.000 1.292 63 L HN 0.270 nan 8.230 nan 0.000 0.519 64 T N 0.506 115.014 114.554 -0.077 0.000 2.940 64 T HA -0.023 4.327 4.350 0.000 0.000 0.309 64 T C 0.415 175.109 174.700 -0.010 0.000 1.056 64 T CA -0.079 62.007 62.100 -0.024 0.000 1.137 64 T CB 0.551 69.412 68.868 -0.012 0.000 0.976 64 T HN 0.105 nan 8.240 nan 0.000 0.547 65 N N 1.963 120.666 118.700 0.005 0.000 2.454 65 N HA 0.256 4.996 4.740 0.000 0.000 0.260 65 N C -0.307 175.209 175.510 0.009 0.000 1.218 65 N CA 0.268 53.323 53.050 0.008 0.000 0.904 65 N CB 0.275 38.767 38.487 0.009 0.000 1.065 65 N HN 0.802 nan 8.380 nan 0.000 0.462 66 S N 1.986 117.692 115.700 0.010 0.000 2.655 66 S HA 0.223 4.693 4.470 0.000 0.000 0.266 66 S C 0.718 175.325 174.600 0.011 0.000 1.149 66 S CA -0.660 57.546 58.200 0.010 0.000 0.818 66 S CB 0.187 63.392 63.200 0.008 0.000 1.130 66 S HN 0.577 nan 8.310 nan 0.000 0.476 67 N N 0.894 119.600 118.700 0.010 0.000 2.205 67 N HA -0.150 4.591 4.740 0.000 0.000 0.186 67 N C 1.657 177.172 175.510 0.009 0.000 1.015 67 N CA 2.194 55.251 53.050 0.010 0.000 0.862 67 N CB -1.099 37.393 38.487 0.009 0.000 0.986 67 N HN 1.212 nan 8.380 nan 0.000 0.429 68 V N -2.877 117.041 119.914 0.007 0.000 3.649 68 V HA 0.191 4.311 4.120 0.000 0.000 0.275 68 V C 2.201 178.296 176.094 0.001 0.000 1.281 68 V CA -0.001 62.301 62.300 0.004 0.000 1.143 68 V CB -0.736 31.089 31.823 0.004 0.000 0.892 68 V HN 0.070 nan 8.190 nan 0.000 0.441 69 L N 1.633 122.858 121.223 0.003 0.000 2.012 69 L HA 0.051 4.392 4.340 0.000 0.000 0.210 69 L C 0.022 176.892 176.870 0.000 0.000 1.073 69 L CA 2.573 57.413 54.840 -0.001 0.000 0.748 69 L CB -1.583 40.479 42.059 0.006 0.000 0.891 69 L HN 0.280 nan 8.230 nan 0.000 0.431 70 P HA -0.173 nan 4.420 nan 0.000 0.215 70 P C 1.578 178.870 177.300 -0.012 0.000 1.157 70 P CA 2.098 65.200 63.100 0.003 0.000 0.868 70 P CB -0.214 31.494 31.700 0.014 0.000 0.788 71 A N -0.662 122.152 122.820 -0.009 0.000 1.902 71 A HA -0.190 4.130 4.320 0.000 0.000 0.217 71 A C 2.339 179.915 177.584 -0.013 0.000 1.181 71 A CA 2.241 54.270 52.037 -0.013 0.000 0.623 71 A CB -1.587 17.408 19.000 -0.008 0.000 0.818 71 A HN 0.133 nan 8.150 nan 0.000 0.443 72 S N -0.813 114.879 115.700 -0.013 0.000 2.368 72 S HA -0.207 4.263 4.470 0.000 0.000 0.225 72 S C 1.948 176.533 174.600 -0.024 0.000 1.030 72 S CA 1.480 59.671 58.200 -0.016 0.000 0.999 72 S CB -0.726 62.463 63.200 -0.019 0.000 0.844 72 S HN 0.729 nan 8.310 nan 0.000 0.459 73 C N 1.364 120.644 119.300 -0.032 0.000 2.446 73 C HA -0.021 4.439 4.460 0.000 0.000 0.277 73 C C 2.695 177.671 174.990 -0.023 0.000 1.275 73 C CA 0.477 59.471 59.018 -0.041 0.000 1.727 73 C CB -1.168 26.544 27.740 -0.046 0.000 2.010 73 C HN 0.670 nan 8.230 nan 0.000 0.486 74 E N 0.996 121.182 120.200 -0.024 0.000 2.085 74 E HA -0.285 4.066 4.350 0.000 0.000 0.194 74 E C 2.052 178.650 176.600 -0.004 0.000 0.994 74 E CA 1.639 58.026 56.400 -0.022 0.000 0.801 74 E CB -0.126 29.553 29.700 -0.035 0.000 0.743 74 E HN 0.575 nan 8.360 nan 0.000 0.453 75 E N 0.725 120.923 120.200 -0.003 0.000 2.110 75 E HA -0.169 4.181 4.350 0.000 0.000 0.193 75 E C 1.845 178.460 176.600 0.026 0.000 0.988 75 E CA 1.196 57.601 56.400 0.008 0.000 0.804 75 E CB -0.280 29.421 29.700 0.002 0.000 0.745 75 E HN 0.406 nan 8.360 nan 0.000 0.458 76 I N 0.172 120.756 120.570 0.023 0.000 2.142 76 I HA -0.256 3.914 4.170 0.000 0.000 0.240 76 I C 1.930 178.095 176.117 0.081 0.000 1.078 76 I CA 0.674 61.998 61.300 0.040 0.000 1.343 76 I CB -0.292 37.702 38.000 -0.009 0.000 1.046 76 I HN 0.183 nan 8.210 nan 0.000 0.405 77 I N 0.904 121.532 120.570 0.097 0.000 2.208 77 I HA -0.281 3.890 4.170 0.000 0.000 0.245 77 I C 2.196 178.458 176.117 0.242 0.000 1.097 77 I CA 1.598 63.011 61.300 0.188 0.000 1.363 77 I CB -1.712 36.400 38.000 0.187 0.000 1.051 77 I HN 0.323 nan 8.210 nan 0.000 0.413 78 N N 0.925 119.707 118.700 0.136 0.000 2.223 78 N HA -0.150 4.591 4.740 0.000 0.000 0.185 78 N C 2.084 177.665 175.510 0.119 0.000 1.016 78 N CA 1.653 54.775 53.050 0.119 0.000 0.863 78 N CB -0.357 38.146 38.487 0.028 0.000 0.983 78 N HN 0.487 nan 8.380 nan 0.000 0.429 79 S N -0.489 115.255 115.700 0.074 0.000 2.382 79 S HA -0.125 4.345 4.470 0.000 0.000 0.228 79 S C 2.448 177.029 174.600 -0.031 0.000 1.027 79 S CA 0.914 59.124 58.200 0.016 0.000 0.991 79 S CB -0.915 62.294 63.200 0.015 0.000 0.823 79 S HN 0.447 nan 8.310 nan 0.000 0.469 80 C N 0.658 119.983 119.300 0.043 0.000 2.432 80 C HA 0.075 4.535 4.460 0.000 0.000 0.277 80 C C 2.329 177.284 174.990 -0.059 0.000 1.249 80 C CA 0.826 59.851 59.018 0.011 0.000 1.725 80 C CB -1.835 25.952 27.740 0.079 0.000 2.028 80 C HN 0.634 nan 8.230 nan 0.000 0.477 81 F N 0.942 120.896 119.950 0.005 0.000 2.134 81 F HA -0.082 4.445 4.527 0.000 0.000 0.299 81 F C 2.613 178.389 175.800 -0.041 0.000 1.097 81 F CA 2.085 60.082 58.000 -0.004 0.000 1.264 81 F CB -0.615 38.373 39.000 -0.021 0.000 1.001 81 F HN 0.232 nan 8.300 nan 0.000 0.479 82 R N 0.611 121.171 120.500 0.099 0.000 2.080 82 R HA -0.184 4.156 4.340 0.000 0.000 0.236 82 R C 2.310 178.542 176.300 -0.113 0.000 1.137 82 R CA 1.638 57.736 56.100 -0.003 0.000 0.943 82 R CB -0.590 29.698 30.300 -0.020 0.000 0.846 82 R HN 0.253 nan 8.270 nan 0.000 0.431 83 A N -0.392 122.243 122.820 -0.309 0.000 1.897 83 A HA -0.037 4.283 4.320 0.000 0.000 0.215 83 A C 1.583 178.859 177.584 -0.512 0.000 1.181 83 A CA 1.137 52.793 52.037 -0.635 0.000 0.620 83 A CB -0.215 17.994 19.000 -1.318 0.000 0.821 83 A HN 0.484 nan 8.150 nan 0.000 0.443 84 F N -2.480 117.471 119.950 0.002 0.000 2.767 84 F HA 0.388 4.915 4.527 0.000 0.000 0.323 84 F C 1.669 177.443 175.800 -0.044 0.000 1.091 84 F CA 0.282 58.269 58.000 -0.023 0.000 1.192 84 F CB 0.728 39.706 39.000 -0.036 0.000 1.056 84 F HN 0.350 nan 8.300 nan 0.000 0.571 85 G N 2.229 111.080 108.800 0.085 0.000 2.148 85 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 85 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 85 G C 0.086 174.993 174.900 0.011 0.000 0.981 85 G CA 0.319 45.474 45.100 0.092 0.000 0.670 85 G HN 0.561 nan 8.290 nan 0.000 0.528 86 R N -2.470 117.852 120.500 -0.296 0.000 2.753 86 R HA 0.603 4.944 4.340 0.000 0.000 0.272 86 R C -1.527 174.271 176.300 -0.837 0.000 1.034 86 R CA -0.458 55.302 56.100 -0.567 0.000 0.869 86 R CB 0.644 30.839 30.300 -0.174 0.000 1.264 86 R HN 0.784 nan 8.270 nan 0.000 0.481 87 C N 1.963 120.732 119.300 -0.884 0.000 2.679 87 C HA 0.431 4.891 4.460 0.000 0.000 0.354 87 C C -0.365 174.597 174.990 -0.047 0.000 1.067 87 C CA -0.291 58.487 59.018 -0.399 0.000 1.317 87 C CB 0.550 28.043 27.740 -0.411 0.000 1.843 87 C HN 1.043 nan 8.230 nan 0.000 0.459 88 D N 2.100 122.593 120.400 0.154 0.000 2.380 88 D HA 0.228 4.869 4.640 0.000 0.000 0.212 88 D C -0.062 176.477 176.300 0.399 0.000 1.021 88 D CA 0.659 54.812 54.000 0.255 0.000 0.884 88 D CB 0.660 41.589 40.800 0.215 0.000 1.001 88 D HN 0.374 nan 8.370 nan 0.000 0.506 89 V N 1.378 121.476 119.914 0.306 0.000 2.686 89 V HA 0.393 4.513 4.120 0.000 0.000 0.306 89 V C -1.473 174.585 176.094 -0.060 0.000 1.065 89 V CA -0.968 61.360 62.300 0.047 0.000 0.894 89 V CB 2.563 34.311 31.823 -0.125 0.000 1.004 89 V HN -0.042 nan 8.190 nan 0.000 0.424 90 L N 6.291 127.298 121.223 -0.361 0.000 2.325 90 L HA 0.759 5.099 4.340 0.000 0.000 0.281 90 L C -0.771 175.948 176.870 -0.251 0.000 1.004 90 L CA -0.081 54.562 54.840 -0.328 0.000 0.823 90 L CB 1.829 43.542 42.059 -0.577 0.000 1.236 90 L HN 0.434 nan 8.230 nan 0.000 0.415 91 V N 5.162 124.984 119.914 -0.153 0.000 2.334 91 V HA 0.433 4.554 4.120 0.000 0.000 0.281 91 V C -0.169 175.874 176.094 -0.086 0.000 1.016 91 V CA -0.722 61.507 62.300 -0.118 0.000 0.832 91 V CB 1.086 32.852 31.823 -0.094 0.000 0.999 91 V HN 0.703 nan 8.190 nan 0.000 0.439 92 N N 4.061 122.708 118.700 -0.089 0.000 2.555 92 N HA 0.114 4.854 4.740 0.000 0.000 0.244 92 N C 0.684 176.172 175.510 -0.036 0.000 1.114 92 N CA 0.129 53.140 53.050 -0.065 0.000 0.963 92 N CB 0.948 39.394 38.487 -0.068 0.000 1.276 92 N HN 0.796 nan 8.380 nan 0.000 0.510 93 N N 1.357 120.048 118.700 -0.014 0.000 2.516 93 N HA 0.069 4.810 4.740 0.000 0.000 0.197 93 N C 0.200 175.734 175.510 0.040 0.000 1.064 93 N CA -0.178 52.878 53.050 0.009 0.000 0.866 93 N CB 0.279 38.774 38.487 0.014 0.000 1.255 93 N HN 0.377 nan 8.380 nan 0.000 0.447 94 A N 0.288 123.145 122.820 0.061 0.000 2.565 94 A HA 0.409 4.729 4.320 0.000 0.000 0.237 94 A C 0.001 177.638 177.584 0.089 0.000 1.053 94 A CA 0.488 52.587 52.037 0.103 0.000 0.755 94 A CB -0.111 18.972 19.000 0.139 0.000 0.980 94 A HN 0.303 nan 8.150 nan 0.000 0.506 95 S N 0.825 116.598 115.700 0.122 0.000 2.582 95 S HA 0.555 5.026 4.470 0.000 0.000 0.287 95 S C -0.555 174.166 174.600 0.201 0.000 1.146 95 S CA 0.041 58.330 58.200 0.148 0.000 0.941 95 S CB 0.610 63.903 63.200 0.156 0.000 1.115 95 S HN 2.047 nan 8.310 nan 0.000 0.458 96 A N 3.639 126.583 122.820 0.206 0.000 2.340 96 A HA 0.819 5.139 4.320 0.000 0.000 0.268 96 A C -0.754 177.003 177.584 0.288 0.000 1.100 96 A CA -0.375 51.804 52.037 0.237 0.000 0.803 96 A CB 0.214 19.332 19.000 0.196 0.000 1.043 96 A HN 1.336 nan 8.150 nan 0.000 0.488 97 F N 3.407 123.408 119.950 0.085 0.000 2.730 97 F HA 0.598 5.125 4.527 -0.000 0.000 0.335 97 F C -1.377 174.511 175.800 0.147 0.000 1.212 97 F CA -0.509 57.485 58.000 -0.010 0.000 1.016 97 F CB 1.200 40.129 39.000 -0.119 0.000 1.290 97 F HN 0.779 nan 8.300 nan 0.000 0.495 98 Y N 3.966 124.038 120.300 -0.380 0.000 2.732 98 Y HA 0.651 5.201 4.550 0.001 0.000 0.342 98 Y C -3.304 172.022 175.900 -0.957 0.000 1.203 98 Y CA -2.855 54.929 58.100 -0.526 0.000 1.092 98 Y CB 0.362 38.672 38.460 -0.251 0.000 1.345 98 Y HN 0.269 nan 8.280 nan 0.000 0.458 99 P HA 0.260 nan 4.420 nan 0.000 0.275 99 P C -0.478 176.583 177.300 -0.399 0.000 1.228 99 P CA -0.117 62.281 63.100 -1.169 0.000 0.786 99 P CB 1.370 32.564 31.700 -0.844 0.000 0.927 100 T N -0.860 113.499 114.554 -0.324 0.000 3.209 100 T HA 0.420 4.770 4.350 0.000 0.000 0.366 100 T C -2.749 171.896 174.700 -0.091 0.000 1.293 100 T CA -2.256 59.773 62.100 -0.118 0.000 1.417 100 T CB -0.015 68.817 68.868 -0.061 0.000 1.013 100 T HN 0.105 nan 8.240 nan 0.000 0.572 101 P HA 0.249 nan 4.420 nan 0.000 0.268 101 P C 0.907 178.195 177.300 -0.021 0.000 1.205 101 P CA -0.538 62.536 63.100 -0.044 0.000 0.771 101 P CB 0.863 32.540 31.700 -0.039 0.000 0.858 102 L N 1.343 122.562 121.223 -0.006 0.000 2.156 102 L HA -0.005 4.335 4.340 0.000 0.000 0.208 102 L C 1.019 177.889 176.870 -0.001 0.000 1.095 102 L CA 0.919 55.758 54.840 -0.000 0.000 0.770 102 L CB -0.185 41.878 42.059 0.007 0.000 0.914 102 L HN 0.184 nan 8.230 nan 0.000 0.439 114 K N 1.710 122.069 120.400 -0.068 0.000 2.326 114 K HA 0.434 4.754 4.320 0.000 0.000 0.275 114 K C 1.323 177.913 176.600 -0.018 0.000 1.018 114 K CA -0.095 56.165 56.287 -0.044 0.000 0.962 114 K CB 0.901 33.365 32.500 -0.060 0.000 0.953 114 K HN 0.601 nan 8.250 nan 0.000 0.475 115 T N -1.180 113.372 114.554 -0.003 0.000 2.856 115 T HA -0.021 4.330 4.350 0.000 0.000 0.306 115 T C 1.273 175.985 174.700 0.019 0.000 1.062 115 T CA -0.790 61.313 62.100 0.005 0.000 1.083 115 T CB 1.169 70.041 68.868 0.007 0.000 0.984 115 T HN 0.318 nan 8.240 nan 0.000 0.542 116 V N 1.750 121.673 119.914 0.016 0.000 2.407 116 V HA -0.152 3.969 4.120 0.000 0.000 0.248 116 V C 2.775 178.887 176.094 0.029 0.000 1.055 116 V CA 2.377 64.691 62.300 0.024 0.000 1.049 116 V CB -0.973 30.857 31.823 0.013 0.000 0.662 116 V HN 1.022 nan 8.190 nan 0.000 0.455 117 E N -0.917 119.296 120.200 0.021 0.000 2.150 117 E HA -0.195 4.156 4.350 0.000 0.000 0.193 117 E C 1.987 178.606 176.600 0.032 0.000 0.985 117 E CA 1.818 58.230 56.400 0.021 0.000 0.814 117 E CB -1.025 28.683 29.700 0.013 0.000 0.752 117 E HN 0.587 nan 8.360 nan 0.000 0.466 118 T N 1.682 116.260 114.554 0.040 0.000 2.777 118 T HA -0.126 4.225 4.350 0.000 0.000 0.266 118 T C 1.951 176.709 174.700 0.097 0.000 1.040 118 T CA 1.584 63.718 62.100 0.057 0.000 1.141 118 T CB -0.125 68.771 68.868 0.047 0.000 0.868 118 T HN 0.273 nan 8.240 nan 0.000 0.444 119 Q N 0.347 120.217 119.800 0.117 0.000 2.084 119 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 119 Q C 2.553 178.605 176.000 0.086 0.000 0.978 119 Q CA 1.114 57.028 55.803 0.185 0.000 0.844 119 Q CB -0.461 28.396 28.738 0.197 0.000 0.898 119 Q HN 0.326 nan 8.270 nan 0.000 0.426 120 V N 1.191 121.134 119.914 0.048 0.000 2.255 120 V HA -0.338 3.782 4.120 0.000 0.000 0.247 120 V C 2.333 178.440 176.094 0.022 0.000 1.051 120 V CA 2.000 64.311 62.300 0.020 0.000 1.018 120 V CB -1.121 30.708 31.823 0.011 0.000 0.641 120 V HN 0.450 nan 8.190 nan 0.000 0.445 121 A N -0.543 122.297 122.820 0.034 0.000 1.892 121 A HA -0.286 4.034 4.320 0.000 0.000 0.218 121 A C 2.171 179.779 177.584 0.040 0.000 1.188 121 A CA 2.248 54.303 52.037 0.031 0.000 0.631 121 A CB -0.496 18.525 19.000 0.034 0.000 0.822 121 A HN 0.680 nan 8.150 nan 0.000 0.447 122 E N -0.418 119.826 120.200 0.072 0.000 2.028 122 E HA -0.071 4.279 4.350 0.000 0.000 0.190 122 E C 2.063 178.693 176.600 0.050 0.000 0.984 122 E CA 1.141 57.597 56.400 0.094 0.000 0.800 122 E CB -0.276 29.547 29.700 0.204 0.000 0.758 122 E HN 0.611 nan 8.360 nan 0.000 0.448 123 L N 0.864 122.086 121.223 -0.002 0.000 2.056 123 L HA -0.143 4.197 4.340 0.000 0.000 0.207 123 L C 2.375 179.235 176.870 -0.017 0.000 1.078 123 L CA 0.564 55.375 54.840 -0.048 0.000 0.749 123 L CB -0.276 41.699 42.059 -0.140 0.000 0.901 123 L HN 0.181 nan 8.230 nan 0.000 0.433 124 I N 0.006 120.566 120.570 -0.016 0.000 2.406 124 I HA -0.067 4.104 4.170 0.000 0.000 0.249 124 I C 2.637 178.749 176.117 -0.010 0.000 1.122 124 I CA 1.323 62.611 61.300 -0.021 0.000 1.431 124 I CB -1.954 36.032 38.000 -0.024 0.000 1.087 124 I HN 0.205 nan 8.210 nan 0.000 0.424 125 G N 1.655 110.457 108.800 0.003 0.000 2.511 125 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 125 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 125 G C 1.758 176.663 174.900 0.008 0.000 1.218 125 G CA 2.173 47.278 45.100 0.008 0.000 0.788 125 G HN 0.456 nan 8.290 nan 0.000 0.560 126 T N -0.862 113.701 114.554 0.016 0.000 2.746 126 T HA -0.100 4.250 4.350 0.000 0.000 0.267 126 T C 2.036 176.746 174.700 0.017 0.000 1.039 126 T CA 1.510 63.623 62.100 0.022 0.000 1.142 126 T CB -0.311 68.592 68.868 0.059 0.000 0.866 126 T HN 0.226 nan 8.240 nan 0.000 0.444 127 N N 1.196 119.902 118.700 0.010 0.000 2.446 127 N HA 0.291 5.032 4.740 0.000 0.000 0.179 127 N C 1.535 177.029 175.510 -0.026 0.000 1.054 127 N CA 1.015 54.056 53.050 -0.016 0.000 0.905 127 N CB 0.292 38.743 38.487 -0.061 0.000 0.973 127 N HN 0.683 nan 8.380 nan 0.000 0.448 128 A N -0.196 122.617 122.820 -0.010 0.000 1.690 128 A HA 0.288 4.608 4.320 0.000 0.000 0.213 128 A C 1.797 179.409 177.584 0.046 0.000 1.785 128 A CA -0.209 51.829 52.037 0.001 0.000 1.230 128 A CB -0.114 18.869 19.000 -0.028 0.000 1.175 128 A HN 0.000 nan 8.150 nan 0.000 0.468 129 I N 0.871 121.464 120.570 0.038 0.000 2.233 129 I HA -0.134 4.036 4.170 0.000 0.000 0.243 129 I C 2.875 179.078 176.117 0.144 0.000 1.093 129 I CA 1.229 62.584 61.300 0.091 0.000 1.380 129 I CB -0.222 37.805 38.000 0.045 0.000 1.067 129 I HN 0.347 nan 8.210 nan 0.000 0.413 130 A N 1.299 124.156 122.820 0.061 0.000 1.877 130 A HA -0.089 4.232 4.320 0.000 0.000 0.216 130 A C 0.070 177.662 177.584 0.013 0.000 1.186 130 A CA 1.607 53.657 52.037 0.022 0.000 0.620 130 A CB -1.907 17.075 19.000 -0.030 0.000 0.822 130 A HN 0.246 nan 8.150 nan 0.000 0.443 131 P HA -0.202 nan 4.420 nan 0.000 0.216 131 P C 1.482 178.808 177.300 0.043 0.000 1.153 131 P CA 1.305 64.410 63.100 0.009 0.000 0.858 131 P CB -0.177 31.529 31.700 0.009 0.000 0.789 132 F N 0.111 120.039 119.950 -0.037 0.000 2.095 132 F HA -0.184 4.344 4.527 0.002 0.000 0.298 132 F C 1.921 177.710 175.800 -0.017 0.000 1.104 132 F CA 1.595 59.580 58.000 -0.025 0.000 1.232 132 F CB -0.973 38.015 39.000 -0.021 0.000 0.987 132 F HN -0.245 nan 8.300 nan 0.000 0.475 133 L N -0.298 120.843 121.223 -0.136 0.000 2.109 133 L HA -0.182 4.159 4.340 0.000 0.000 0.207 133 L C 2.471 179.231 176.870 -0.183 0.000 1.086 133 L CA 0.968 55.673 54.840 -0.225 0.000 0.760 133 L CB -0.696 41.349 42.059 -0.022 0.000 0.910 133 L HN 0.223 nan 8.230 nan 0.000 0.437 134 L N -0.932 120.228 121.223 -0.105 0.000 2.056 134 L HA -0.177 4.163 4.340 0.000 0.000 0.207 134 L C 2.624 179.467 176.870 -0.044 0.000 1.078 134 L CA 1.324 56.127 54.840 -0.061 0.000 0.749 134 L CB -0.797 41.224 42.059 -0.063 0.000 0.901 134 L HN 0.227 nan 8.230 nan 0.000 0.433 135 T N -0.264 114.228 114.554 -0.104 0.000 2.652 135 T HA -0.251 4.099 4.350 0.000 0.000 0.267 135 T C 1.945 176.592 174.700 -0.087 0.000 1.039 135 T CA 1.617 63.664 62.100 -0.089 0.000 1.153 135 T CB -0.213 68.591 68.868 -0.106 0.000 0.863 135 T HN 0.213 nan 8.240 nan 0.000 0.428 136 M N 0.958 120.399 119.600 -0.264 0.000 2.073 136 M HA -0.140 4.340 4.480 0.000 0.000 0.258 136 M C 2.703 178.921 176.300 -0.137 0.000 1.070 136 M CA 1.569 56.711 55.300 -0.263 0.000 1.103 136 M CB -0.520 31.832 32.600 -0.413 0.000 1.321 136 M HN 0.163 nan 8.290 nan 0.000 0.405 137 S N 0.088 115.730 115.700 -0.095 0.000 2.368 137 S HA -0.122 4.349 4.470 0.000 0.000 0.224 137 S C 1.603 176.208 174.600 0.009 0.000 1.029 137 S CA 1.111 59.279 58.200 -0.053 0.000 0.988 137 S CB -0.479 62.702 63.200 -0.031 0.000 0.838 137 S HN 0.433 nan 8.310 nan 0.000 0.462 138 F N 2.593 122.508 119.950 -0.058 0.000 2.095 138 F HA -0.192 4.336 4.527 0.001 0.000 0.298 138 F C 2.299 178.081 175.800 -0.030 0.000 1.104 138 F CA 1.323 59.327 58.000 0.005 0.000 1.232 138 F CB -0.576 38.422 39.000 -0.003 0.000 0.987 138 F HN 0.186 nan 8.300 nan 0.000 0.475 139 A N -0.325 122.535 122.820 0.066 0.000 1.898 139 A HA -0.222 4.098 4.320 0.000 0.000 0.216 139 A C 2.065 179.487 177.584 -0.270 0.000 1.181 139 A CA 1.608 53.565 52.037 -0.134 0.000 0.620 139 A CB -1.022 17.901 19.000 -0.129 0.000 0.819 139 A HN 0.518 nan 8.150 nan 0.000 0.442 140 Q N -0.192 119.479 119.800 -0.215 0.000 2.096 140 Q HA -0.146 4.195 4.340 0.000 0.000 0.204 140 Q C 1.922 177.773 176.000 -0.248 0.000 0.982 140 Q CA 1.621 57.293 55.803 -0.219 0.000 0.850 140 Q CB -0.186 28.449 28.738 -0.171 0.000 0.901 140 Q HN 0.459 nan 8.270 nan 0.000 0.422 141 R N 0.167 120.494 120.500 -0.288 0.000 2.307 141 R HA 0.052 4.392 4.340 0.000 0.000 0.199 141 R C 0.314 176.403 176.300 -0.351 0.000 1.000 141 R CA 0.290 56.125 56.100 -0.441 0.000 1.023 141 R CB -0.048 29.843 30.300 -0.682 0.000 0.908 141 R HN 0.384 nan 8.270 nan 0.000 0.473 153 N N 0.890 119.620 118.700 0.050 0.000 2.725 153 N HA 0.388 5.128 4.740 0.000 0.000 0.248 153 N C -1.512 174.062 175.510 0.106 0.000 1.402 153 N CA -0.357 52.731 53.050 0.063 0.000 0.766 153 N CB 0.183 38.698 38.487 0.047 0.000 1.223 153 N HN 0.710 nan 8.380 nan 0.000 0.515 154 L N 1.269 122.569 121.223 0.128 0.000 2.305 154 L HA 0.612 4.952 4.340 0.000 0.000 0.281 154 L C 0.504 177.481 176.870 0.178 0.000 1.085 154 L CA -0.405 54.567 54.840 0.220 0.000 0.813 154 L CB 1.138 43.350 42.059 0.254 0.000 1.157 154 L HN 0.515 nan 8.230 nan 0.000 0.436 155 S N 3.035 118.820 115.700 0.140 0.000 2.588 155 S HA 0.725 5.196 4.470 0.000 0.000 0.269 155 S C -1.040 173.432 174.600 -0.213 0.000 1.157 155 S CA -0.917 57.274 58.200 -0.016 0.000 0.824 155 S CB 1.622 64.801 63.200 -0.036 0.000 1.126 155 S HN 0.417 nan 8.310 nan 0.000 0.464 156 I N 1.479 121.906 120.570 -0.238 0.000 2.474 156 I HA 0.599 4.769 4.170 0.000 0.000 0.294 156 I C -1.148 174.860 176.117 -0.181 0.000 1.005 156 I CA -1.152 59.963 61.300 -0.308 0.000 1.113 156 I CB 2.172 39.967 38.000 -0.341 0.000 1.289 156 I HN 0.510 nan 8.210 nan 0.000 0.436 157 V N 5.161 124.974 119.914 -0.168 0.000 2.444 157 V HA 0.398 4.519 4.120 0.000 0.000 0.294 157 V C -0.445 175.590 176.094 -0.098 0.000 1.022 157 V CA -0.804 61.429 62.300 -0.112 0.000 0.850 157 V CB 1.665 33.431 31.823 -0.096 0.000 0.992 157 V HN 0.624 nan 8.190 nan 0.000 0.426 158 N N 4.265 122.921 118.700 -0.074 0.000 2.421 158 N HA 0.424 5.165 4.740 0.000 0.000 0.285 158 N C -0.832 174.650 175.510 -0.047 0.000 1.027 158 N CA -0.590 52.423 53.050 -0.061 0.000 0.918 158 N CB 2.212 40.666 38.487 -0.054 0.000 1.152 158 N HN 0.427 nan 8.380 nan 0.000 0.485 159 L N 2.694 123.893 121.223 -0.040 0.000 2.342 159 L HA 0.221 4.562 4.340 0.000 0.000 0.285 159 L C 0.711 177.561 176.870 -0.033 0.000 1.095 159 L CA -0.001 54.820 54.840 -0.031 0.000 0.843 159 L CB -0.456 41.589 42.059 -0.022 0.000 1.201 159 L HN 0.549 nan 8.230 nan 0.000 0.445 160 C N 2.496 121.772 119.300 -0.040 0.000 1.860 160 C HA 0.532 4.993 4.460 0.000 0.000 0.305 160 C C 0.456 175.419 174.990 -0.044 0.000 2.992 160 C CA -0.431 58.553 59.018 -0.056 0.000 1.874 160 C CB 1.551 29.252 27.740 -0.064 0.000 2.420 160 C HN 0.779 nan 8.230 nan 0.000 0.313 161 D N -1.316 119.050 120.400 -0.056 0.000 2.738 161 D HA 0.373 5.013 4.640 0.000 0.000 0.218 161 D C 0.102 176.379 176.300 -0.039 0.000 1.345 161 D CA -0.122 53.862 54.000 -0.027 0.000 0.943 161 D CB 1.464 42.283 40.800 0.031 0.000 1.514 161 D HN 0.524 nan 8.370 nan 0.000 0.585 162 A N 3.824 126.629 122.820 -0.025 0.000 2.067 162 A HA -0.072 4.248 4.320 0.000 0.000 0.219 162 A C 1.562 179.146 177.584 -0.001 0.000 1.158 162 A CA 0.874 52.901 52.037 -0.017 0.000 0.661 162 A CB -0.178 18.817 19.000 -0.008 0.000 0.801 162 A HN 0.564 nan 8.150 nan 0.000 0.452 163 M N 0.428 120.036 119.600 0.014 0.000 2.505 163 M HA 0.050 4.530 4.480 0.000 0.000 0.230 163 M C 1.763 178.100 176.300 0.060 0.000 1.153 163 M CA 0.339 55.668 55.300 0.047 0.000 0.997 163 M CB -0.688 31.950 32.600 0.063 0.000 1.606 163 M HN 0.401 nan 8.290 nan 0.000 0.481 164 V N -1.502 118.416 119.914 0.007 0.000 2.568 164 V HA -0.188 3.932 4.120 0.000 0.000 0.253 164 V C 1.231 177.402 176.094 0.129 0.000 1.072 164 V CA 1.865 64.153 62.300 -0.019 0.000 1.084 164 V CB -0.712 30.886 31.823 -0.374 0.000 0.676 164 V HN 0.270 nan 8.190 nan 0.000 0.469 165 D N -0.144 120.317 120.400 0.102 0.000 2.339 165 D HA 0.122 4.762 4.640 0.000 0.000 0.217 165 D C 0.790 177.161 176.300 0.118 0.000 1.050 165 D CA 0.459 54.546 54.000 0.145 0.000 0.856 165 D CB 0.342 41.207 40.800 0.108 0.000 0.922 165 D HN 0.646 nan 8.370 nan 0.000 0.518 166 Q N 0.940 120.807 119.800 0.112 0.000 3.048 166 Q HA 0.214 4.554 4.340 0.000 0.000 0.337 166 Q C -2.470 173.607 176.000 0.128 0.000 0.845 166 Q CA -1.250 54.618 55.803 0.108 0.000 0.942 166 Q CB 2.108 30.903 28.738 0.095 0.000 1.454 166 Q HN 0.059 nan 8.270 nan 0.000 0.392 167 P HA 0.028 nan 4.420 nan 0.000 0.274 167 P C -0.077 177.315 177.300 0.153 0.000 1.237 167 P CA -0.456 62.741 63.100 0.163 0.000 0.793 167 P CB 0.992 32.810 31.700 0.197 0.000 0.977 168 C N 3.507 122.872 119.300 0.107 0.000 2.642 168 C HA 0.164 4.624 4.460 0.000 0.000 0.420 168 C C 1.112 176.248 174.990 0.244 0.000 1.349 168 C CA -0.342 58.730 59.018 0.090 0.000 1.821 168 C CB -1.569 25.995 27.740 -0.293 0.000 2.637 168 C HN 0.641 nan 8.230 nan 0.000 0.605 169 M N 6.190 125.935 119.600 0.243 0.000 2.261 169 M HA 0.336 4.816 4.480 0.000 0.000 0.350 169 M C 1.011 177.495 176.300 0.306 0.000 1.343 169 M CA 1.614 57.052 55.300 0.231 0.000 1.003 169 M CB -0.188 32.517 32.600 0.175 0.000 1.848 169 M HN 1.508 nan 8.290 nan 0.000 0.456 170 A N 3.985 126.925 122.820 0.200 0.000 2.952 170 A HA -0.217 4.104 4.320 0.000 0.000 0.252 170 A C 0.202 177.786 177.584 -0.000 0.000 1.323 170 A CA 1.270 53.359 52.037 0.087 0.000 0.957 170 A CB -2.727 16.280 19.000 0.013 0.000 1.130 170 A HN 0.805 nan 8.150 nan 0.000 0.799 171 F N 0.959 120.929 119.950 0.032 0.000 2.963 171 F HA 0.251 4.778 4.527 -0.001 0.000 0.321 171 F C 1.843 177.702 175.800 0.098 0.000 1.234 171 F CA 0.542 58.565 58.000 0.039 0.000 1.296 171 F CB 0.210 39.240 39.000 0.050 0.000 0.981 171 F HN 0.411 nan 8.300 nan 0.000 0.507 172 S N -0.588 115.204 115.700 0.154 0.000 2.356 172 S HA -0.200 4.270 4.470 0.000 0.000 0.223 172 S C 2.018 176.673 174.600 0.092 0.000 1.032 172 S CA 1.070 59.340 58.200 0.116 0.000 1.005 172 S CB -0.553 62.682 63.200 0.059 0.000 0.867 172 S HN 0.482 nan 8.310 nan 0.000 0.449 173 L N -0.131 121.123 121.223 0.051 0.000 1.994 173 L HA -0.091 4.249 4.340 0.000 0.000 0.208 173 L C 2.676 179.572 176.870 0.044 0.000 1.071 173 L CA 2.096 56.949 54.840 0.021 0.000 0.745 173 L CB -0.773 41.273 42.059 -0.021 0.000 0.892 173 L HN 0.370 nan 8.230 nan 0.000 0.431 174 Y N 0.947 121.243 120.300 -0.007 0.000 2.114 174 Y HA -0.377 4.173 4.550 0.000 0.000 0.282 174 Y C 2.484 178.457 175.900 0.122 0.000 1.165 174 Y CA 2.292 60.433 58.100 0.068 0.000 1.148 174 Y CB -0.577 38.011 38.460 0.214 0.000 0.972 174 Y HN 0.245 nan 8.280 nan 0.000 0.504 175 N N -0.443 118.322 118.700 0.110 0.000 2.166 175 N HA -0.217 4.523 4.740 0.000 0.000 0.186 175 N C 1.817 177.355 175.510 0.048 0.000 1.019 175 N CA 1.577 54.662 53.050 0.058 0.000 0.856 175 N CB -0.176 38.455 38.487 0.240 0.000 0.993 175 N HN 0.468 nan 8.380 nan 0.000 0.426 176 M N 0.121 119.736 119.600 0.026 0.000 2.117 176 M HA -0.051 4.430 4.480 0.000 0.000 0.262 176 M C 2.348 178.634 176.300 -0.023 0.000 1.065 176 M CA 1.516 56.823 55.300 0.010 0.000 1.114 176 M CB -0.431 32.161 32.600 -0.013 0.000 1.361 176 M HN 0.209 nan 8.290 nan 0.000 0.408 177 G N 0.710 109.454 108.800 -0.093 0.000 2.491 177 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 177 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 177 G C 1.689 176.494 174.900 -0.159 0.000 1.180 177 G CA 0.908 45.931 45.100 -0.127 0.000 0.774 177 G HN 0.241 nan 8.290 nan 0.000 0.562 178 K N 0.006 120.235 120.400 -0.285 0.000 2.155 178 K HA 0.001 4.321 4.320 0.000 0.000 0.203 178 K C 2.096 178.593 176.600 -0.171 0.000 1.052 178 K CA 0.633 56.757 56.287 -0.272 0.000 0.948 178 K CB -0.546 31.703 32.500 -0.419 0.000 0.728 178 K HN 0.432 nan 8.250 nan 0.000 0.448 179 H N 0.532 119.529 119.070 -0.123 0.000 2.353 179 H HA -0.020 4.538 4.556 0.003 0.000 0.300 179 H C 1.921 177.212 175.328 -0.062 0.000 1.090 179 H CA 1.510 57.515 56.048 -0.071 0.000 1.327 179 H CB 0.138 29.869 29.762 -0.052 0.000 1.383 179 H HN 0.176 nan 8.280 nan 0.000 0.508 180 A N 1.069 123.920 122.820 0.050 0.000 1.940 180 A HA -0.164 4.157 4.320 0.000 0.000 0.219 180 A C 2.467 180.044 177.584 -0.012 0.000 1.176 180 A CA 1.338 53.377 52.037 0.002 0.000 0.631 180 A CB -0.693 18.290 19.000 -0.027 0.000 0.814 180 A HN 0.287 nan 8.150 nan 0.000 0.446 181 L N -0.211 120.992 121.223 -0.033 0.000 2.093 181 L HA -0.073 4.268 4.340 0.000 0.000 0.208 181 L C 2.411 179.263 176.870 -0.030 0.000 1.085 181 L CA 1.650 56.470 54.840 -0.034 0.000 0.755 181 L CB -0.558 41.466 42.059 -0.059 0.000 0.904 181 L HN 0.163 nan 8.230 nan 0.000 0.435 182 V N 0.071 119.958 119.914 -0.045 0.000 2.255 182 V HA -0.266 3.854 4.120 0.000 0.000 0.247 182 V C 2.628 178.718 176.094 -0.006 0.000 1.051 182 V CA 1.920 64.198 62.300 -0.036 0.000 1.018 182 V CB -1.728 30.060 31.823 -0.059 0.000 0.641 182 V HN 0.609 nan 8.190 nan 0.000 0.445 183 G N -0.109 108.697 108.800 0.009 0.000 2.476 183 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 183 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 183 G C 1.599 176.511 174.900 0.020 0.000 1.164 183 G CA 1.339 46.449 45.100 0.015 0.000 0.768 183 G HN 0.450 nan 8.290 nan 0.000 0.560 184 L N 0.995 122.233 121.223 0.025 0.000 2.012 184 L HA -0.059 4.281 4.340 0.000 0.000 0.210 184 L C 2.936 179.829 176.870 0.038 0.000 1.073 184 L CA 2.828 57.702 54.840 0.056 0.000 0.748 184 L CB -1.104 41.002 42.059 0.078 0.000 0.891 184 L HN 0.226 nan 8.230 nan 0.000 0.431 185 T N -0.604 113.957 114.554 0.012 0.000 2.635 185 T HA -0.281 4.069 4.350 0.000 0.000 0.267 185 T C 1.829 176.531 174.700 0.004 0.000 1.040 185 T CA 2.077 64.175 62.100 -0.003 0.000 1.156 185 T CB -0.301 68.556 68.868 -0.018 0.000 0.863 185 T HN 0.500 nan 8.240 nan 0.000 0.430 186 Q N 0.385 120.189 119.800 0.008 0.000 2.020 186 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 186 Q C 2.838 178.850 176.000 0.020 0.000 0.982 186 Q CA 1.512 57.322 55.803 0.010 0.000 0.838 186 Q CB -0.195 28.550 28.738 0.011 0.000 0.899 186 Q HN 0.380 nan 8.270 nan 0.000 0.423 187 S N 0.391 116.110 115.700 0.032 0.000 2.368 187 S HA -0.129 4.341 4.470 0.000 0.000 0.224 187 S C 1.988 176.622 174.600 0.056 0.000 1.029 187 S CA 1.024 59.251 58.200 0.045 0.000 0.988 187 S CB -0.229 63.006 63.200 0.058 0.000 0.838 187 S HN 0.489 nan 8.310 nan 0.000 0.462 188 A N 1.365 124.220 122.820 0.058 0.000 1.969 188 A HA 0.218 4.538 4.320 0.000 0.000 0.218 188 A C 2.306 179.917 177.584 0.045 0.000 1.169 188 A CA 1.512 53.584 52.037 0.058 0.000 0.635 188 A CB -0.959 18.068 19.000 0.045 0.000 0.810 188 A HN 0.489 nan 8.150 nan 0.000 0.445 189 A N -0.158 122.677 122.820 0.024 0.000 1.883 189 A HA -0.104 4.217 4.320 0.000 0.000 0.217 189 A C 2.152 179.745 177.584 0.016 0.000 1.186 189 A CA 1.812 53.855 52.037 0.011 0.000 0.624 189 A CB -0.720 18.275 19.000 -0.009 0.000 0.822 189 A HN 0.679 nan 8.150 nan 0.000 0.444 190 L N -0.220 121.014 121.223 0.018 0.000 2.017 190 L HA -0.167 4.174 4.340 0.000 0.000 0.208 190 L C 2.361 179.251 176.870 0.034 0.000 1.073 190 L CA 2.746 57.595 54.840 0.016 0.000 0.745 190 L CB -0.503 41.566 42.059 0.017 0.000 0.894 190 L HN 0.602 nan 8.230 nan 0.000 0.432 191 E N -0.966 119.271 120.200 0.062 0.000 2.152 191 E HA -0.140 4.210 4.350 0.000 0.000 0.192 191 E C 1.965 178.667 176.600 0.170 0.000 0.983 191 E CA 0.901 57.360 56.400 0.098 0.000 0.818 191 E CB -0.018 29.746 29.700 0.107 0.000 0.758 191 E HN 0.576 nan 8.360 nan 0.000 0.467 192 L N -0.277 121.048 121.223 0.171 0.000 2.585 192 L HA 0.252 4.592 4.340 0.000 0.000 0.226 192 L C 2.254 179.254 176.870 0.216 0.000 1.113 192 L CA 0.229 55.244 54.840 0.291 0.000 0.876 192 L CB 0.090 42.266 42.059 0.194 0.000 1.072 192 L HN 0.120 nan 8.230 nan 0.000 0.468 193 A N 1.514 124.386 122.820 0.087 0.000 1.917 193 A HA -0.129 4.192 4.320 0.000 0.000 0.219 193 A C -0.051 177.522 177.584 -0.019 0.000 1.182 193 A CA 1.612 53.661 52.037 0.019 0.000 0.633 193 A CB -1.632 17.352 19.000 -0.026 0.000 0.819 193 A HN 0.270 nan 8.150 nan 0.000 0.448 194 P HA -0.149 nan 4.420 nan 0.000 0.219 194 P C 0.468 177.599 177.300 -0.282 0.000 1.146 194 P CA 1.060 64.013 63.100 -0.244 0.000 0.808 194 P CB -0.205 31.241 31.700 -0.422 0.000 0.779 195 Y N -1.686 118.621 120.300 0.011 0.000 2.490 195 Y HA 0.287 4.837 4.550 0.000 0.000 0.281 195 Y C 1.856 177.770 175.900 0.023 0.000 1.174 195 Y CA 0.329 58.439 58.100 0.016 0.000 1.295 195 Y CB -0.626 37.848 38.460 0.022 0.000 1.062 195 Y HN -0.031 nan 8.280 nan 0.000 0.522 196 G N 1.235 110.106 108.800 0.118 0.000 2.168 196 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 196 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 196 G C -0.035 174.935 174.900 0.116 0.000 0.997 196 G CA 0.165 45.318 45.100 0.089 0.000 0.708 196 G HN 0.388 nan 8.290 nan 0.000 0.520 197 I N 0.856 121.521 120.570 0.159 0.000 2.304 197 I HA 0.358 4.529 4.170 0.000 0.000 0.291 197 I C 1.028 177.202 176.117 0.095 0.000 1.018 197 I CA -0.711 60.692 61.300 0.171 0.000 1.260 197 I CB 0.843 38.998 38.000 0.259 0.000 1.390 197 I HN 0.038 nan 8.210 nan 0.000 0.475 198 R N 4.782 125.312 120.500 0.051 0.000 2.490 198 R HA 0.660 5.000 4.340 0.000 0.000 0.278 198 R C -1.021 175.265 176.300 -0.024 0.000 1.069 198 R CA -0.617 55.481 56.100 -0.003 0.000 1.080 198 R CB 1.514 31.796 30.300 -0.030 0.000 1.030 198 R HN 0.346 nan 8.270 nan 0.000 0.491 199 V N 3.138 123.031 119.914 -0.036 0.000 2.524 199 V HA 0.362 4.482 4.120 0.000 0.000 0.297 199 V C -0.619 175.447 176.094 -0.047 0.000 1.035 199 V CA -0.915 61.354 62.300 -0.051 0.000 0.867 199 V CB 1.501 33.304 31.823 -0.033 0.000 1.004 199 V HN 0.798 nan 8.190 nan 0.000 0.426 200 N N 2.058 120.724 118.700 -0.057 0.000 2.697 200 N HA 0.776 5.516 4.740 0.000 0.000 0.272 200 N C -0.347 175.139 175.510 -0.040 0.000 1.381 200 N CA -0.375 52.651 53.050 -0.041 0.000 0.797 200 N CB 2.889 41.352 38.487 -0.040 0.000 1.523 200 N HN 0.807 nan 8.380 nan 0.000 0.518 201 G N -0.561 108.225 108.800 -0.023 0.000 2.574 201 G HA2 0.601 4.561 3.960 0.000 0.000 0.299 201 G HA3 0.601 4.561 3.960 0.000 0.000 0.299 201 G C -1.377 173.518 174.900 -0.009 0.000 1.298 201 G CA -0.329 44.756 45.100 -0.025 0.000 0.952 201 G HN 0.247 nan 8.290 nan 0.000 0.477 202 V N 0.495 120.401 119.914 -0.014 0.000 2.487 202 V HA 0.688 4.808 4.120 0.000 0.000 0.298 202 V C 0.145 176.228 176.094 -0.018 0.000 1.028 202 V CA -0.716 61.581 62.300 -0.005 0.000 0.860 202 V CB 1.561 33.383 31.823 -0.001 0.000 0.991 202 V HN 1.138 nan 8.190 nan 0.000 0.427 203 A N 7.339 130.149 122.820 -0.017 0.000 2.511 203 A HA 0.800 5.121 4.320 0.000 0.000 0.340 203 A C -2.699 174.869 177.584 -0.025 0.000 1.396 203 A CA -1.621 50.400 52.037 -0.026 0.000 0.887 203 A CB 0.388 19.370 19.000 -0.028 0.000 1.145 203 A HN 0.591 nan 8.150 nan 0.000 0.497 204 P HA 0.241 nan 4.420 nan 0.000 0.270 204 P C 0.993 178.266 177.300 -0.044 0.000 1.223 204 P CA 0.306 63.380 63.100 -0.042 0.000 0.785 204 P CB 1.206 32.869 31.700 -0.062 0.000 0.923 205 G N 0.854 109.631 108.800 -0.037 0.000 2.548 205 G HA2 0.279 4.239 3.960 0.000 0.000 0.221 205 G HA3 0.279 4.239 3.960 0.000 0.000 0.221 205 G C -0.262 174.597 174.900 -0.068 0.000 1.796 205 G CA 0.120 45.203 45.100 -0.028 0.000 0.889 205 G HN 0.542 nan 8.290 nan 0.000 0.599 206 V N -1.009 118.877 119.914 -0.047 0.000 2.370 206 V HA 0.756 4.876 4.120 0.000 0.000 0.283 206 V C -0.043 176.005 176.094 -0.076 0.000 1.023 206 V CA -0.085 62.159 62.300 -0.094 0.000 0.857 206 V CB 0.982 32.774 31.823 -0.051 0.000 0.985 206 V HN 0.489 nan 8.190 nan 0.000 0.443 207 S N 4.489 120.123 115.700 -0.111 0.000 3.565 207 S HA 0.624 5.094 4.470 0.000 0.000 0.242 207 S C 0.072 174.616 174.600 -0.092 0.000 1.023 207 S CA -0.924 57.227 58.200 -0.083 0.000 1.300 207 S CB 0.622 63.775 63.200 -0.080 0.000 1.198 207 S HN 0.856 nan 8.310 nan 0.000 0.697 208 L N 2.657 123.831 121.223 -0.082 0.000 2.700 208 L HA 0.046 4.386 4.340 0.000 0.000 0.276 208 L C -0.455 176.353 176.870 -0.103 0.000 1.200 208 L CA -0.012 54.784 54.840 -0.074 0.000 0.951 208 L CB -0.622 41.403 42.059 -0.057 0.000 1.226 208 L HN 0.437 nan 8.230 nan 0.000 0.489 209 L N 5.682 126.855 121.223 -0.084 0.000 2.439 209 L HA 0.327 4.668 4.340 0.000 0.000 0.261 209 L C -1.709 175.118 176.870 -0.072 0.000 1.153 209 L CA -1.607 53.172 54.840 -0.101 0.000 0.808 209 L CB 0.009 42.027 42.059 -0.067 0.000 1.126 209 L HN 0.419 nan 8.230 nan 0.000 0.460 210 P HA -0.027 nan 4.420 nan 0.000 0.265 210 P C 0.723 178.025 177.300 0.002 0.000 1.187 210 P CA -0.241 62.854 63.100 -0.008 0.000 0.766 210 P CB 0.495 32.211 31.700 0.027 0.000 0.820 211 V N 2.244 122.167 119.914 0.014 0.000 2.343 211 V HA -0.249 3.872 4.120 0.000 0.000 0.247 211 V C 2.033 178.139 176.094 0.018 0.000 1.051 211 V CA 2.439 64.747 62.300 0.014 0.000 1.036 211 V CB -1.621 30.211 31.823 0.016 0.000 0.654 211 V HN 0.689 nan 8.190 nan 0.000 0.451 212 A N -0.836 122.001 122.820 0.028 0.000 2.251 212 A HA 0.265 4.585 4.320 0.000 0.000 0.209 212 A C 1.166 178.770 177.584 0.033 0.000 1.187 212 A CA 0.031 52.086 52.037 0.029 0.000 0.823 212 A CB -0.376 18.644 19.000 0.032 0.000 0.846 212 A HN 0.532 nan 8.150 nan 0.000 0.486 213 M N 0.835 120.453 119.600 0.031 0.000 2.211 213 M HA 0.476 4.956 4.480 0.000 0.000 0.356 213 M C 0.560 176.882 176.300 0.037 0.000 1.216 213 M CA -0.161 55.161 55.300 0.036 0.000 1.134 213 M CB 0.783 33.396 32.600 0.021 0.000 1.564 213 M HN 0.243 nan 8.290 nan 0.000 0.463 214 G N 2.496 111.324 108.800 0.047 0.000 2.569 214 G HA2 0.098 4.059 3.960 0.000 0.000 0.249 214 G HA3 0.098 4.059 3.960 0.000 0.000 0.249 214 G C 0.220 175.150 174.900 0.050 0.000 1.216 214 G CA -0.384 44.742 45.100 0.044 0.000 0.845 214 G HN 0.927 nan 8.290 nan 0.000 0.568 215 E N -0.201 120.023 120.200 0.040 0.000 2.106 215 E HA -0.145 4.205 4.350 0.000 0.000 0.192 215 E C 2.189 178.818 176.600 0.050 0.000 0.984 215 E CA 1.603 58.027 56.400 0.040 0.000 0.806 215 E CB -0.069 29.648 29.700 0.028 0.000 0.750 215 E HN 0.743 nan 8.360 nan 0.000 0.458 216 E N 0.255 120.484 120.200 0.048 0.000 2.058 216 E HA -0.273 4.077 4.350 0.000 0.000 0.194 216 E C 2.019 178.664 176.600 0.075 0.000 0.997 216 E CA 1.454 57.884 56.400 0.050 0.000 0.801 216 E CB -0.142 29.582 29.700 0.040 0.000 0.746 216 E HN 0.368 nan 8.360 nan 0.000 0.450 217 E N 0.322 120.582 120.200 0.101 0.000 2.106 217 E HA -0.201 4.149 4.350 0.000 0.000 0.192 217 E C 1.969 178.716 176.600 0.246 0.000 0.984 217 E CA 1.024 57.527 56.400 0.172 0.000 0.806 217 E CB 0.129 29.935 29.700 0.177 0.000 0.750 217 E HN 0.162 nan 8.360 nan 0.000 0.458 218 K N 0.452 120.948 120.400 0.160 0.000 2.032 218 K HA -0.177 4.143 4.320 0.000 0.000 0.209 218 K C 1.825 178.521 176.600 0.159 0.000 1.048 218 K CA 1.650 58.024 56.287 0.145 0.000 0.927 218 K CB -0.112 32.432 32.500 0.074 0.000 0.712 218 K HN 0.183 nan 8.250 nan 0.000 0.441 219 D N 0.728 121.192 120.400 0.106 0.000 2.178 219 D HA -0.106 4.534 4.640 0.000 0.000 0.202 219 D C 1.725 178.063 176.300 0.063 0.000 0.974 219 D CA 1.011 55.055 54.000 0.073 0.000 0.841 219 D CB -0.006 40.819 40.800 0.043 0.000 0.953 219 D HN 0.168 nan 8.370 nan 0.000 0.478 220 K N -0.295 120.142 120.400 0.061 0.000 2.044 220 K HA -0.183 4.138 4.320 0.000 0.000 0.210 220 K C 2.135 178.679 176.600 -0.092 0.000 1.049 220 K CA 1.280 57.544 56.287 -0.038 0.000 0.927 220 K CB -0.153 32.302 32.500 -0.075 0.000 0.713 220 K HN 0.214 nan 8.250 nan 0.000 0.443 221 W N 0.792 122.087 121.300 -0.008 0.000 2.407 221 W HA -0.017 4.643 4.660 -0.001 0.000 0.305 221 W C 2.346 178.853 176.519 -0.019 0.000 1.196 221 W CA 0.707 58.043 57.345 -0.014 0.000 1.311 221 W CB -0.163 29.287 29.460 -0.016 0.000 1.135 221 W HN -0.006 nan 8.180 nan 0.000 0.514 222 R N 0.261 120.884 120.500 0.205 0.000 2.113 222 R HA -0.196 4.144 4.340 0.000 0.000 0.244 222 R C 2.080 178.411 176.300 0.051 0.000 1.142 222 R CA 1.855 58.017 56.100 0.104 0.000 0.953 222 R CB -0.624 29.719 30.300 0.073 0.000 0.860 222 R HN 0.156 nan 8.270 nan 0.000 0.438 223 R N 0.668 121.182 120.500 0.022 0.000 2.249 223 R HA -0.123 4.217 4.340 0.000 0.000 0.230 223 R C 1.794 178.073 176.300 -0.035 0.000 1.121 223 R CA 1.134 57.226 56.100 -0.014 0.000 0.997 223 R CB -0.035 30.247 30.300 -0.030 0.000 0.867 223 R HN 0.262 nan 8.270 nan 0.000 0.465 224 K N 0.065 120.441 120.400 -0.039 0.000 2.365 224 K HA 0.051 4.372 4.320 0.000 0.000 0.197 224 K C 0.236 176.822 176.600 -0.025 0.000 1.042 224 K CA 0.319 56.568 56.287 -0.064 0.000 0.987 224 K CB 0.497 32.934 32.500 -0.105 0.000 0.779 224 K HN -0.074 nan 8.250 nan 0.000 0.484 225 V N 3.419 123.338 119.914 0.009 0.000 2.405 225 V HA 0.037 4.157 4.120 0.000 0.000 0.264 225 V C -1.713 174.377 176.094 -0.005 0.000 1.048 225 V CA -1.188 61.120 62.300 0.014 0.000 0.966 225 V CB 0.991 32.833 31.823 0.031 0.000 1.015 225 V HN 0.031 nan 8.190 nan 0.000 0.477 226 P HA -0.105 nan 4.420 nan 0.000 0.215 226 P C 0.609 177.901 177.300 -0.012 0.000 1.153 226 P CA 0.604 63.692 63.100 -0.020 0.000 0.853 226 P CB 0.200 31.886 31.700 -0.023 0.000 0.788 227 L N -0.173 121.046 121.223 -0.008 0.000 2.375 227 L HA 0.455 4.795 4.340 0.000 0.000 0.276 227 L C 1.063 177.931 176.870 -0.004 0.000 1.162 227 L CA 0.410 55.246 54.840 -0.007 0.000 0.991 227 L CB -1.233 40.822 42.059 -0.008 0.000 1.315 227 L HN 0.306 nan 8.230 nan 0.000 0.431 228 G N 2.586 111.383 108.800 -0.005 0.000 2.175 228 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 228 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 228 G C 0.438 175.339 174.900 0.001 0.000 0.982 228 G CA -0.122 44.976 45.100 -0.002 0.000 0.641 228 G HN 0.585 nan 8.290 nan 0.000 0.527 229 R N -1.032 119.469 120.500 0.002 0.000 3.225 229 R HA -0.222 4.118 4.340 0.000 0.000 0.245 229 R C 0.674 176.983 176.300 0.016 0.000 0.928 229 R CA 2.038 58.143 56.100 0.007 0.000 0.632 229 R CB -2.678 27.623 30.300 0.001 0.000 1.038 229 R HN 1.380 nan 8.270 nan 0.000 0.461 230 R N -0.949 119.563 120.500 0.018 0.000 2.739 230 R HA 0.424 4.764 4.340 0.000 0.000 0.271 230 R C -0.140 176.173 176.300 0.021 0.000 1.010 230 R CA -1.195 54.917 56.100 0.020 0.000 0.897 230 R CB 1.620 31.926 30.300 0.011 0.000 1.236 230 R HN 0.082 nan 8.270 nan 0.000 0.466 231 E N 1.845 122.056 120.200 0.019 0.000 2.392 231 E HA 0.283 4.633 4.350 0.000 0.000 0.256 231 E C -0.513 176.083 176.600 -0.006 0.000 1.145 231 E CA -0.384 56.019 56.400 0.005 0.000 0.929 231 E CB 0.773 30.467 29.700 -0.010 0.000 0.998 231 E HN 0.645 nan 8.360 nan 0.000 0.442 232 A N 1.878 124.689 122.820 -0.016 0.000 2.440 232 A HA 0.274 4.594 4.320 0.000 0.000 0.251 232 A C 0.511 178.083 177.584 -0.021 0.000 1.089 232 A CA 0.017 52.044 52.037 -0.018 0.000 0.779 232 A CB 0.002 18.988 19.000 -0.023 0.000 1.022 232 A HN 0.718 nan 8.150 nan 0.000 0.492 233 S N 1.781 117.472 115.700 -0.015 0.000 2.579 233 S HA 0.393 4.863 4.470 0.000 0.000 0.275 233 S C 1.276 175.866 174.600 -0.017 0.000 1.345 233 S CA -0.099 58.093 58.200 -0.015 0.000 1.031 233 S CB 1.071 64.266 63.200 -0.009 0.000 0.892 233 S HN 1.634 nan 8.310 nan 0.000 0.529 234 A N 1.040 123.850 122.820 -0.017 0.000 1.978 234 A HA -0.117 4.203 4.320 0.000 0.000 0.220 234 A C 2.120 179.698 177.584 -0.010 0.000 1.170 234 A CA 1.727 53.754 52.037 -0.017 0.000 0.636 234 A CB -1.084 17.907 19.000 -0.015 0.000 0.810 234 A HN 1.026 nan 8.150 nan 0.000 0.448 235 E N -0.379 119.818 120.200 -0.005 0.000 2.106 235 E HA -0.238 4.113 4.350 0.000 0.000 0.192 235 E C 2.096 178.696 176.600 0.001 0.000 0.984 235 E CA 1.240 57.640 56.400 0.000 0.000 0.806 235 E CB -0.145 29.556 29.700 0.003 0.000 0.750 235 E HN 0.774 nan 8.360 nan 0.000 0.458 236 Q N -0.084 119.714 119.800 -0.004 0.000 2.119 236 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 236 Q C 2.176 178.173 176.000 -0.005 0.000 0.972 236 Q CA 1.060 56.859 55.803 -0.005 0.000 0.847 236 Q CB 0.051 28.783 28.738 -0.010 0.000 0.903 236 Q HN 0.373 nan 8.270 nan 0.000 0.433 237 I N 0.687 121.252 120.570 -0.009 0.000 2.179 237 I HA -0.223 3.947 4.170 0.000 0.000 0.242 237 I C 2.352 178.469 176.117 0.000 0.000 1.088 237 I CA 1.352 62.647 61.300 -0.009 0.000 1.357 237 I CB -1.638 36.350 38.000 -0.019 0.000 1.051 237 I HN 0.117 nan 8.210 nan 0.000 0.409 238 A N 0.601 123.421 122.820 0.000 0.000 1.940 238 A HA -0.230 4.091 4.320 0.000 0.000 0.219 238 A C 2.008 179.603 177.584 0.019 0.000 1.176 238 A CA 1.921 53.960 52.037 0.004 0.000 0.631 238 A CB -0.670 18.332 19.000 0.004 0.000 0.814 238 A HN 0.354 nan 8.150 nan 0.000 0.446 239 D N 0.095 120.509 120.400 0.023 0.000 2.133 239 D HA -0.141 4.499 4.640 0.000 0.000 0.195 239 D C 2.193 178.537 176.300 0.072 0.000 0.997 239 D CA 1.678 55.702 54.000 0.039 0.000 0.840 239 D CB -0.364 40.447 40.800 0.020 0.000 0.947 239 D HN 0.453 nan 8.370 nan 0.000 0.452 240 A N 0.335 123.191 122.820 0.061 0.000 1.930 240 A HA -0.093 4.227 4.320 0.000 0.000 0.217 240 A C 2.544 180.204 177.584 0.126 0.000 1.175 240 A CA 1.032 53.133 52.037 0.106 0.000 0.627 240 A CB -0.567 18.471 19.000 0.063 0.000 0.815 240 A HN 0.146 nan 8.150 nan 0.000 0.443 241 V N 0.698 120.646 119.914 0.055 0.000 2.295 241 V HA -0.262 3.859 4.120 0.000 0.000 0.246 241 V C 2.427 178.529 176.094 0.013 0.000 1.049 241 V CA 1.775 64.082 62.300 0.012 0.000 1.024 241 V CB -0.761 31.046 31.823 -0.027 0.000 0.648 241 V HN 0.494 nan 8.190 nan 0.000 0.447 242 I N -0.207 120.386 120.570 0.039 0.000 2.151 242 I HA -0.269 3.901 4.170 0.000 0.000 0.243 242 I C 2.363 178.542 176.117 0.103 0.000 1.080 242 I CA 1.874 63.208 61.300 0.057 0.000 1.339 242 I CB -1.331 36.714 38.000 0.076 0.000 1.039 242 I HN 0.387 nan 8.210 nan 0.000 0.409 243 F N 1.710 121.664 119.950 0.006 0.000 2.069 243 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 243 F C 2.394 178.204 175.800 0.016 0.000 1.113 243 F CA 1.707 59.716 58.000 0.014 0.000 1.214 243 F CB -0.688 38.317 39.000 0.009 0.000 0.978 243 F HN -0.050 nan 8.300 nan 0.000 0.474 244 L N 0.118 121.219 121.223 -0.204 0.000 2.131 244 L HA -0.156 4.184 4.340 0.000 0.000 0.210 244 L C 2.459 179.191 176.870 -0.229 0.000 1.092 244 L CA 1.230 55.882 54.840 -0.313 0.000 0.759 244 L CB -0.757 41.241 42.059 -0.102 0.000 0.903 244 L HN 0.311 nan 8.230 nan 0.000 0.435 245 V N -3.581 116.255 119.914 -0.130 0.000 3.129 245 V HA 0.032 4.152 4.120 0.000 0.000 0.259 245 V C 1.430 177.516 176.094 -0.014 0.000 1.116 245 V CA 0.418 62.679 62.300 -0.065 0.000 1.127 245 V CB -0.612 31.169 31.823 -0.070 0.000 0.742 245 V HN 0.406 nan 8.190 nan 0.000 0.474 246 S N 0.564 116.227 115.700 -0.063 0.000 2.645 246 S HA 0.535 5.005 4.470 0.000 0.000 0.266 246 S C 1.483 176.050 174.600 -0.055 0.000 1.258 246 S CA 0.152 58.342 58.200 -0.018 0.000 0.990 246 S CB 0.924 64.128 63.200 0.007 0.000 0.967 246 S HN 0.644 nan 8.310 nan 0.000 0.556 247 G N 0.360 109.154 108.800 -0.010 0.000 2.498 247 G HA2 -0.097 3.864 3.960 0.000 0.000 0.219 247 G HA3 -0.097 3.864 3.960 0.000 0.000 0.219 247 G C 1.151 176.046 174.900 -0.008 0.000 1.119 247 G CA 0.622 45.718 45.100 -0.005 0.000 0.766 247 G HN 0.703 nan 8.290 nan 0.000 0.552 248 S N 0.007 115.700 115.700 -0.012 0.000 2.603 248 S HA 0.319 4.789 4.470 0.000 0.000 0.220 248 S C 1.771 176.329 174.600 -0.070 0.000 0.967 248 S CA 0.532 58.757 58.200 0.043 0.000 0.920 248 S CB 0.253 63.575 63.200 0.203 0.000 0.773 248 S HN 0.548 nan 8.310 nan 0.000 0.529 249 A N 0.290 122.950 122.820 -0.266 0.000 2.589 249 A HA 0.312 4.632 4.320 0.000 0.000 0.283 249 A C 1.331 178.838 177.584 -0.129 0.000 1.187 249 A CA -0.364 51.455 52.037 -0.364 0.000 0.957 249 A CB 0.053 18.572 19.000 -0.802 0.000 1.175 249 A HN 0.294 nan 8.150 nan 0.000 0.532 250 Q N -1.446 118.333 119.800 -0.036 0.000 2.364 250 Q HA -0.157 4.183 4.340 0.000 0.000 0.209 250 Q C 0.835 176.886 176.000 0.085 0.000 0.977 250 Q CA 1.270 57.085 55.803 0.020 0.000 0.885 250 Q CB -0.115 28.645 28.738 0.037 0.000 0.941 250 Q HN 0.842 nan 8.270 nan 0.000 0.464 251 Y N -0.103 120.182 120.300 -0.024 0.000 2.458 251 Y HA 0.223 4.773 4.550 0.000 0.000 0.256 251 Y C 0.227 176.123 175.900 -0.007 0.000 1.159 251 Y CA -0.253 57.843 58.100 -0.006 0.000 1.261 251 Y CB 0.716 39.180 38.460 0.007 0.000 1.119 251 Y HN -0.109 nan 8.280 nan 0.000 0.524 252 I N 1.016 121.592 120.570 0.011 0.000 2.312 252 I HA 0.237 4.407 4.170 0.000 0.000 0.291 252 I C 0.095 176.169 176.117 -0.071 0.000 1.031 252 I CA -0.027 61.261 61.300 -0.019 0.000 1.293 252 I CB 1.085 39.080 38.000 -0.009 0.000 1.403 252 I HN -0.074 nan 8.210 nan 0.000 0.484 253 T N 3.523 118.029 114.554 -0.081 0.000 2.923 253 T HA 0.535 4.885 4.350 0.000 0.000 0.311 253 T C 0.414 175.086 174.700 -0.047 0.000 1.183 253 T CA 0.300 62.358 62.100 -0.068 0.000 1.020 253 T CB 1.523 70.342 68.868 -0.083 0.000 1.165 253 T HN 0.935 nan 8.240 nan 0.000 0.482 254 G N 2.283 111.064 108.800 -0.031 0.000 2.153 254 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 254 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 254 G C 0.086 174.982 174.900 -0.006 0.000 0.994 254 G CA 0.467 45.557 45.100 -0.017 0.000 0.698 254 G HN 0.962 nan 8.290 nan 0.000 0.521 255 S N -0.259 115.440 115.700 -0.002 0.000 2.489 255 S HA 0.720 5.190 4.470 0.000 0.000 0.291 255 S C 0.237 174.846 174.600 0.014 0.000 1.151 255 S CA -0.472 57.737 58.200 0.016 0.000 1.082 255 S CB 1.574 64.798 63.200 0.040 0.000 1.019 255 S HN 0.368 nan 8.310 nan 0.000 0.492 256 I N 3.390 123.968 120.570 0.013 0.000 2.355 256 I HA 0.384 4.554 4.170 0.000 0.000 0.288 256 I C -0.670 175.458 176.117 0.019 0.000 0.999 256 I CA -0.414 60.890 61.300 0.007 0.000 1.163 256 I CB 1.088 39.081 38.000 -0.011 0.000 1.316 256 I HN 0.449 nan 8.210 nan 0.000 0.454 257 I N 6.824 127.412 120.570 0.030 0.000 2.312 257 I HA 0.211 4.382 4.170 0.000 0.000 0.291 257 I C 0.348 176.473 176.117 0.015 0.000 1.031 257 I CA -0.611 60.711 61.300 0.036 0.000 1.293 257 I CB 0.553 38.596 38.000 0.072 0.000 1.403 257 I HN 0.457 nan 8.210 nan 0.000 0.484 258 K N 5.132 125.536 120.400 0.006 0.000 2.401 258 K HA 0.260 4.581 4.320 0.000 0.000 0.278 258 K C -0.507 176.090 176.600 -0.004 0.000 1.018 258 K CA -0.094 56.191 56.287 -0.002 0.000 0.981 258 K CB 1.161 33.660 32.500 -0.002 0.000 0.933 258 K HN 0.367 nan 8.250 nan 0.000 0.477 259 V N 4.164 124.072 119.914 -0.008 0.000 2.320 259 V HA 0.038 4.158 4.120 0.000 0.000 0.257 259 V C -0.258 175.828 176.094 -0.013 0.000 0.996 259 V CA -0.458 61.835 62.300 -0.012 0.000 0.928 259 V CB 0.381 32.197 31.823 -0.011 0.000 1.169 259 V HN 0.887 nan 8.190 nan 0.000 0.475 260 D N 1.132 121.527 120.400 -0.009 0.000 2.527 260 D HA 0.161 4.801 4.640 0.000 0.000 0.224 260 D C 1.386 177.687 176.300 0.002 0.000 1.217 260 D CA 0.396 54.394 54.000 -0.003 0.000 0.819 260 D CB 0.730 41.532 40.800 0.002 0.000 1.061 260 D HN 0.576 nan 8.370 nan 0.000 0.515 261 G N 0.524 109.322 108.800 -0.003 0.000 2.203 261 G HA2 -0.125 3.835 3.960 0.000 0.000 0.263 261 G HA3 -0.125 3.835 3.960 0.000 0.000 0.263 261 G C 1.274 176.173 174.900 -0.001 0.000 1.012 261 G CA 0.784 45.883 45.100 -0.003 0.000 0.749 261 G HN 1.447 nan 8.290 nan 0.000 0.512 262 G N -1.733 107.067 108.800 -0.001 0.000 2.179 262 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 262 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 262 G C 1.201 176.102 174.900 0.002 0.000 0.977 262 G CA 1.087 46.187 45.100 -0.001 0.000 0.641 262 G HN 1.604 nan 8.290 nan 0.000 0.533 263 L N 2.239 123.469 121.223 0.013 0.000 2.043 263 L HA -0.054 4.286 4.340 0.000 0.000 0.212 263 L C 2.930 179.816 176.870 0.028 0.000 1.075 263 L CA 3.471 58.326 54.840 0.026 0.000 0.752 263 L CB -0.715 41.380 42.059 0.059 0.000 0.891 263 L HN 0.876 nan 8.230 nan 0.000 0.432 264 S N -1.437 114.281 115.700 0.029 0.000 2.469 264 S HA -0.125 4.345 4.470 0.000 0.000 0.238 264 S C 1.811 176.427 174.600 0.027 0.000 0.998 264 S CA 1.165 59.385 58.200 0.033 0.000 0.957 264 S CB -0.850 62.366 63.200 0.027 0.000 0.764 264 S HN 0.554 nan 8.310 nan 0.000 0.514 265 L N 1.279 122.511 121.223 0.015 0.000 2.554 265 L HA 0.241 4.581 4.340 0.000 0.000 0.226 265 L C 0.028 176.899 176.870 0.001 0.000 1.137 265 L CA -0.110 54.739 54.840 0.014 0.000 0.863 265 L CB -0.185 41.878 42.059 0.007 0.000 0.985 265 L HN 0.184 nan 8.230 nan 0.000 0.451 266 V N 0.706 120.605 119.914 -0.024 0.000 2.385 266 V HA 0.071 4.191 4.120 0.000 0.000 0.269 266 V C 0.162 176.210 176.094 -0.078 0.000 1.043 266 V CA -0.841 61.398 62.300 -0.103 0.000 0.906 266 V CB 0.316 32.069 31.823 -0.117 0.000 0.995 266 V HN 0.371 nan 8.190 nan 0.000 0.467 267 H N 3.547 122.615 119.070 -0.003 0.000 2.745 267 H HA 0.648 5.205 4.556 0.001 0.000 0.373 267 H C 0.498 175.817 175.328 -0.015 0.000 1.226 267 H CA 0.078 56.124 56.048 -0.003 0.000 1.435 267 H CB 0.341 30.102 29.762 -0.002 0.000 1.461 267 H HN 0.754 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.938 122.820 0.196 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.108 52.037 0.119 0.000 0.836 268 A CB 0.000 19.046 19.000 0.077 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486