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 3jqa_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA 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 0.000 176.546 176.600 -0.091 0.000 1.382 2 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 2 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 3 A N 1.794 124.541 122.820 -0.121 0.000 2.371 3 A HA 0.528 4.848 4.320 -0.000 0.000 0.257 3 A C -2.167 175.289 177.584 -0.214 0.000 1.089 3 A CA -0.858 51.062 52.037 -0.195 0.000 0.794 3 A CB -0.232 18.636 19.000 -0.220 0.000 1.029 3 A HN 0.219 nan 8.150 nan 0.000 0.488 4 P HA 0.400 nan 4.420 nan 0.000 0.273 4 P C -0.576 176.647 177.300 -0.128 0.000 1.250 4 P CA 0.004 62.966 63.100 -0.230 0.000 0.793 4 P CB 0.979 32.455 31.700 -0.373 0.000 1.011 5 A N 0.279 123.130 122.820 0.052 0.000 2.386 5 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 5 A C -0.917 176.783 177.584 0.192 0.000 1.068 5 A CA -0.636 51.437 52.037 0.060 0.000 0.743 5 A CB 1.480 20.489 19.000 0.016 0.000 1.258 5 A HN 0.605 nan 8.150 nan 0.000 0.429 6 A N 1.109 124.009 122.820 0.133 0.000 2.386 6 A HA 0.711 5.031 4.320 -0.000 0.000 0.311 6 A C -0.978 176.651 177.584 0.075 0.000 1.068 6 A CA -0.483 51.574 52.037 0.033 0.000 0.743 6 A CB 1.413 20.292 19.000 -0.202 0.000 1.258 6 A HN 1.163 nan 8.150 nan 0.000 0.429 7 V N 2.327 122.280 119.914 0.066 0.000 2.394 7 V HA 0.449 4.569 4.120 -0.000 0.000 0.282 7 V C -0.444 175.665 176.094 0.026 0.000 1.031 7 V CA -0.335 62.011 62.300 0.077 0.000 0.881 7 V CB 1.400 33.275 31.823 0.087 0.000 0.982 7 V HN 0.629 nan 8.190 nan 0.000 0.451 8 V N 4.411 124.356 119.914 0.052 0.000 2.378 8 V HA 0.423 4.543 4.120 -0.000 0.000 0.288 8 V C 0.399 176.552 176.094 0.097 0.000 1.016 8 V CA -0.593 61.731 62.300 0.039 0.000 0.840 8 V CB 2.014 33.858 31.823 0.035 0.000 0.994 8 V HN 0.991 nan 8.190 nan 0.000 0.431 9 T N 0.808 115.400 114.554 0.064 0.000 2.910 9 T HA 0.537 4.887 4.350 -0.000 0.000 0.293 9 T C 1.014 175.858 174.700 0.240 0.000 1.015 9 T CA 0.338 62.517 62.100 0.132 0.000 1.094 9 T CB 1.343 70.148 68.868 -0.105 0.000 0.968 9 T HN 1.931 nan 8.240 nan 0.000 0.521 10 G N 1.200 110.281 108.800 0.468 0.000 2.323 10 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.292 10 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.292 10 G C 0.655 175.643 174.900 0.148 0.000 1.040 10 G CA -0.001 45.247 45.100 0.247 0.000 0.942 10 G HN 1.549 nan 8.290 nan 0.000 0.506 11 A N -1.002 121.906 122.820 0.147 0.000 2.275 11 A HA 0.717 5.037 4.320 -0.000 0.000 0.212 11 A C 2.328 179.950 177.584 0.064 0.000 1.201 11 A CA 1.276 53.370 52.037 0.095 0.000 0.843 11 A CB -0.091 18.969 19.000 0.100 0.000 0.873 11 A HN 1.709 nan 8.150 nan 0.000 0.492 12 A N -0.002 122.855 122.820 0.063 0.000 1.968 12 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 12 A C 1.126 178.714 177.584 0.007 0.000 1.169 12 A CA 0.960 53.009 52.037 0.020 0.000 0.638 12 A CB 0.073 19.073 19.000 0.000 0.000 0.812 12 A HN 0.428 nan 8.150 nan 0.000 0.446 13 K N -2.270 118.142 120.400 0.020 0.000 2.480 13 K HA 0.597 4.917 4.320 -0.000 0.000 0.258 13 K C -0.043 176.564 176.600 0.011 0.000 0.990 13 K CA -0.997 55.296 56.287 0.010 0.000 0.857 13 K CB 2.078 34.585 32.500 0.012 0.000 1.384 13 K HN 0.264 nan 8.250 nan 0.000 0.446 14 R N -0.362 120.138 120.500 0.002 0.000 3.923 14 R HA -0.315 4.025 4.340 -0.000 0.000 0.400 14 R C 1.562 177.858 176.300 -0.007 0.000 0.241 14 R CA 1.638 57.735 56.100 -0.006 0.000 1.284 14 R CB -1.530 28.765 30.300 -0.009 0.000 1.006 14 R HN 0.634 nan 8.270 nan 0.000 0.559 15 I N 0.341 120.904 120.570 -0.012 0.000 2.286 15 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 15 I C 2.491 178.606 176.117 -0.003 0.000 1.104 15 I CA 1.738 63.029 61.300 -0.015 0.000 1.397 15 I CB -0.497 37.486 38.000 -0.028 0.000 1.072 15 I HN 0.732 nan 8.210 nan 0.000 0.417 16 G N 0.486 109.293 108.800 0.010 0.000 2.422 16 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 16 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 16 G C 1.777 176.690 174.900 0.022 0.000 1.146 16 G CA 0.624 45.738 45.100 0.023 0.000 0.769 16 G HN 0.269 nan 8.290 nan 0.000 0.547 17 R N 0.490 121.001 120.500 0.018 0.000 2.081 17 R HA 0.022 4.362 4.340 -0.000 0.000 0.235 17 R C 2.848 179.153 176.300 0.008 0.000 1.131 17 R CA 1.468 57.575 56.100 0.012 0.000 0.960 17 R CB -0.371 29.932 30.300 0.005 0.000 0.856 17 R HN 0.282 nan 8.270 nan 0.000 0.436 18 A N 0.944 123.767 122.820 0.004 0.000 1.933 18 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 18 A C 2.132 179.720 177.584 0.005 0.000 1.175 18 A CA 1.304 53.343 52.037 0.004 0.000 0.628 18 A CB -0.439 18.560 19.000 -0.002 0.000 0.814 18 A HN 0.360 nan 8.150 nan 0.000 0.444 19 I N -0.315 120.255 120.570 -0.000 0.000 2.179 19 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 19 I C 2.989 179.102 176.117 -0.006 0.000 1.088 19 I CA 1.045 62.339 61.300 -0.010 0.000 1.357 19 I CB -0.361 37.627 38.000 -0.021 0.000 1.051 19 I HN 0.357 nan 8.210 nan 0.000 0.409 20 A N 0.449 123.273 122.820 0.008 0.000 1.877 20 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 20 A C 2.443 180.057 177.584 0.051 0.000 1.186 20 A CA 1.802 53.854 52.037 0.024 0.000 0.620 20 A CB -1.013 18.005 19.000 0.030 0.000 0.822 20 A HN 0.231 nan 8.150 nan 0.000 0.443 21 V N -0.066 119.871 119.914 0.039 0.000 2.287 21 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 21 V C 2.541 178.691 176.094 0.093 0.000 1.053 21 V CA 2.480 64.815 62.300 0.058 0.000 1.027 21 V CB -0.614 31.226 31.823 0.029 0.000 0.646 21 V HN 0.593 nan 8.190 nan 0.000 0.447 22 K N -0.538 119.896 120.400 0.058 0.000 2.057 22 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 22 K C 2.116 178.758 176.600 0.070 0.000 1.050 22 K CA 1.195 57.515 56.287 0.055 0.000 0.935 22 K CB -0.192 32.327 32.500 0.031 0.000 0.715 22 K HN 0.348 nan 8.250 nan 0.000 0.439 23 L N 0.026 121.276 121.223 0.045 0.000 2.046 23 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 23 L C 2.697 179.678 176.870 0.185 0.000 1.077 23 L CA 1.379 56.245 54.840 0.043 0.000 0.747 23 L CB -0.625 41.345 42.059 -0.148 0.000 0.896 23 L HN 0.419 nan 8.230 nan 0.000 0.432 24 H N 0.405 119.516 119.070 0.068 0.000 2.321 24 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 24 H C 2.153 177.511 175.328 0.051 0.000 1.087 24 H CA 1.906 57.990 56.048 0.060 0.000 1.319 24 H CB 0.186 29.966 29.762 0.029 0.000 1.379 24 H HN 0.441 nan 8.280 nan 0.000 0.501 25 Q N -0.517 119.346 119.800 0.105 0.000 2.226 25 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 25 Q C 1.859 177.860 176.000 0.001 0.000 0.975 25 Q CA 1.721 57.550 55.803 0.043 0.000 0.866 25 Q CB 0.188 28.969 28.738 0.072 0.000 0.915 25 Q HN 0.403 nan 8.270 nan 0.000 0.440 26 T N -1.487 113.092 114.554 0.042 0.000 3.088 26 T HA 0.126 4.476 4.350 -0.000 0.000 0.259 26 T C 1.090 175.774 174.700 -0.027 0.000 1.122 26 T CA 0.829 62.959 62.100 0.051 0.000 1.095 26 T CB 0.439 69.399 68.868 0.154 0.000 0.930 26 T HN 0.564 nan 8.240 nan 0.000 0.508 27 G N 0.154 108.899 108.800 -0.091 0.000 2.205 27 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.180 27 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.180 27 G C -0.127 174.603 174.900 -0.284 0.000 1.004 27 G CA -0.812 44.158 45.100 -0.217 0.000 0.670 27 G HN 0.467 nan 8.290 nan 0.000 0.496 28 Y N 1.496 121.688 120.300 -0.179 0.000 2.397 28 Y HA 0.552 5.102 4.550 0.000 0.000 0.335 28 Y C 1.520 177.285 175.900 -0.226 0.000 1.213 28 Y CA -0.032 57.965 58.100 -0.172 0.000 1.391 28 Y CB 0.536 38.937 38.460 -0.098 0.000 1.293 28 Y HN 0.101 nan 8.280 nan 0.000 0.557 29 R N 1.479 121.861 120.500 -0.198 0.000 2.410 29 R HA 0.594 4.934 4.340 -0.000 0.000 0.288 29 R C -1.255 174.867 176.300 -0.297 0.000 1.051 29 R CA -0.668 55.148 56.100 -0.473 0.000 1.021 29 R CB 0.946 30.489 30.300 -1.262 0.000 1.032 29 R HN 0.357 nan 8.270 nan 0.000 0.481 30 V N 2.588 122.458 119.914 -0.074 0.000 2.789 30 V HA 0.290 4.410 4.120 -0.000 0.000 0.311 30 V C -0.393 175.904 176.094 0.339 0.000 1.073 30 V CA -0.968 61.419 62.300 0.145 0.000 0.921 30 V CB 2.290 34.192 31.823 0.130 0.000 1.009 30 V HN 0.436 nan 8.190 nan 0.000 0.426 31 V N 5.244 125.341 119.914 0.304 0.000 2.364 31 V HA 0.416 4.536 4.120 -0.000 0.000 0.272 31 V C -0.008 176.199 176.094 0.189 0.000 1.036 31 V CA -0.221 62.231 62.300 0.253 0.000 0.880 31 V CB 1.240 33.188 31.823 0.209 0.000 0.991 31 V HN 0.670 nan 8.190 nan 0.000 0.460 32 I N 5.929 126.609 120.570 0.183 0.000 2.269 32 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 32 I C 0.586 176.844 176.117 0.234 0.000 1.106 32 I CA -0.112 61.293 61.300 0.175 0.000 1.248 32 I CB 0.031 38.112 38.000 0.135 0.000 1.444 32 I HN 0.668 nan 8.210 nan 0.000 0.497 33 H N 8.105 127.254 119.070 0.132 0.000 2.562 33 H HA 0.314 4.870 4.556 0.000 0.000 0.352 33 H C -1.474 173.961 175.328 0.178 0.000 1.125 33 H CA -0.120 55.984 56.048 0.094 0.000 1.379 33 H CB 1.214 30.992 29.762 0.027 0.000 1.464 33 H HN 0.560 nan 8.280 nan 0.000 0.563 34 Y N 1.709 121.476 120.300 -0.888 0.000 2.597 34 Y HA 0.258 4.808 4.550 0.000 0.000 0.340 34 Y C 0.078 175.669 175.900 -0.514 0.000 1.097 34 Y CA -0.944 56.799 58.100 -0.595 0.000 1.037 34 Y CB 1.071 39.406 38.460 -0.208 0.000 1.305 34 Y HN 0.720 nan 8.280 nan 0.000 0.463 35 H N 0.418 119.366 119.070 -0.203 0.000 2.311 35 H HA 0.262 4.819 4.556 0.000 0.000 0.289 35 H C 0.122 175.513 175.328 0.104 0.000 1.022 35 H CA 0.442 56.448 56.048 -0.069 0.000 1.416 35 H CB 0.633 30.415 29.762 0.032 0.000 1.480 35 H HN 0.736 nan 8.280 nan 0.000 0.609 36 N N 0.364 119.034 118.700 -0.050 0.000 2.322 36 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 36 N C -0.047 175.472 175.510 0.015 0.000 1.088 36 N CA 0.231 53.219 53.050 -0.103 0.000 0.885 36 N CB 0.884 39.252 38.487 -0.198 0.000 1.013 36 N HN 0.050 nan 8.380 nan 0.000 0.472 37 S N 1.096 116.832 115.700 0.059 0.000 3.548 37 S HA 0.356 4.826 4.470 -0.000 0.000 0.195 37 S C 1.340 175.781 174.600 -0.265 0.000 1.432 37 S CA -0.411 57.757 58.200 -0.053 0.000 1.087 37 S CB 0.534 63.721 63.200 -0.022 0.000 1.337 37 S HN 0.298 nan 8.310 nan 0.000 0.505 38 A N 1.828 124.437 122.820 -0.351 0.000 1.877 38 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 38 A C 2.042 179.357 177.584 -0.447 0.000 1.186 38 A CA 1.660 53.271 52.037 -0.710 0.000 0.620 38 A CB -0.461 18.346 19.000 -0.321 0.000 0.822 38 A HN 0.634 nan 8.150 nan 0.000 0.443 39 E N -0.149 119.908 120.200 -0.238 0.000 2.038 39 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 39 E C 2.109 178.616 176.600 -0.155 0.000 1.000 39 E CA 1.408 57.713 56.400 -0.158 0.000 0.803 39 E CB -0.316 29.324 29.700 -0.100 0.000 0.750 39 E HN 0.522 nan 8.360 nan 0.000 0.448 40 A N 0.976 123.707 122.820 -0.149 0.000 1.902 40 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 40 A C 2.407 179.911 177.584 -0.133 0.000 1.181 40 A CA 1.794 53.764 52.037 -0.113 0.000 0.623 40 A CB -0.843 18.109 19.000 -0.081 0.000 0.818 40 A HN 0.440 nan 8.150 nan 0.000 0.443 41 A N -0.499 122.189 122.820 -0.221 0.000 1.902 41 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 41 A C 2.215 179.707 177.584 -0.153 0.000 1.181 41 A CA 1.916 53.831 52.037 -0.204 0.000 0.623 41 A CB -0.906 17.847 19.000 -0.411 0.000 0.818 41 A HN 0.419 nan 8.150 nan 0.000 0.443 42 V N -0.747 119.050 119.914 -0.195 0.000 2.453 42 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 42 V C 2.727 178.774 176.094 -0.078 0.000 1.048 42 V CA 2.094 64.325 62.300 -0.115 0.000 1.049 42 V CB -0.747 31.006 31.823 -0.116 0.000 0.672 42 V HN 0.624 nan 8.190 nan 0.000 0.457 43 S N -0.012 115.638 115.700 -0.083 0.000 2.370 43 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 43 S C 1.946 176.514 174.600 -0.053 0.000 1.033 43 S CA 2.079 60.243 58.200 -0.060 0.000 1.011 43 S CB -0.342 62.824 63.200 -0.058 0.000 0.852 43 S HN 0.447 nan 8.310 nan 0.000 0.457 44 L N 1.830 123.019 121.223 -0.057 0.000 2.017 44 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 44 L C 2.461 179.293 176.870 -0.063 0.000 1.073 44 L CA 2.232 57.039 54.840 -0.054 0.000 0.745 44 L CB -1.335 40.699 42.059 -0.042 0.000 0.894 44 L HN 0.288 nan 8.230 nan 0.000 0.432 45 A N -0.642 122.150 122.820 -0.046 0.000 1.892 45 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 45 A C 2.027 179.587 177.584 -0.039 0.000 1.188 45 A CA 2.094 54.111 52.037 -0.032 0.000 0.631 45 A CB -1.017 17.984 19.000 0.002 0.000 0.822 45 A HN 0.561 nan 8.150 nan 0.000 0.447 46 D N -0.831 119.549 120.400 -0.035 0.000 2.123 46 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 46 D C 1.929 178.208 176.300 -0.034 0.000 0.992 46 D CA 1.521 55.506 54.000 -0.026 0.000 0.833 46 D CB -0.372 40.413 40.800 -0.025 0.000 0.954 46 D HN 0.749 nan 8.370 nan 0.000 0.455 47 E N 0.221 120.392 120.200 -0.048 0.000 2.077 47 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 47 E C 2.242 178.794 176.600 -0.081 0.000 0.989 47 E CA 0.604 56.973 56.400 -0.050 0.000 0.800 47 E CB -0.056 29.614 29.700 -0.049 0.000 0.746 47 E HN 0.234 nan 8.360 nan 0.000 0.452 48 L N 0.818 121.945 121.223 -0.161 0.000 2.072 48 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 48 L C 2.277 179.054 176.870 -0.156 0.000 1.079 48 L CA 0.747 55.373 54.840 -0.356 0.000 0.752 48 L CB -0.509 41.157 42.059 -0.655 0.000 0.906 48 L HN 0.169 nan 8.230 nan 0.000 0.436 49 N N 0.389 119.053 118.700 -0.059 0.000 2.309 49 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 49 N C 1.765 177.295 175.510 0.034 0.000 1.018 49 N CA 0.931 53.996 53.050 0.025 0.000 0.876 49 N CB -0.045 38.462 38.487 0.033 0.000 0.972 49 N HN 0.204 nan 8.380 nan 0.000 0.434 50 K N 1.386 121.794 120.400 0.014 0.000 2.097 50 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 50 K C 1.850 178.473 176.600 0.039 0.000 1.049 50 K CA 1.108 57.408 56.287 0.021 0.000 0.933 50 K CB -0.003 32.502 32.500 0.008 0.000 0.717 50 K HN -0.010 nan 8.250 nan 0.000 0.442 51 E N 0.124 120.359 120.200 0.058 0.000 2.028 51 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 51 E C -0.327 176.336 176.600 0.106 0.000 0.984 51 E CA 1.218 57.675 56.400 0.096 0.000 0.800 51 E CB 0.328 30.124 29.700 0.160 0.000 0.758 51 E HN 0.122 nan 8.360 nan 0.000 0.448 52 R N 0.128 120.716 120.500 0.148 0.000 2.500 52 R HA 0.381 4.721 4.340 -0.000 0.000 0.299 52 R C -1.008 175.357 176.300 0.108 0.000 1.038 52 R CA -0.406 55.758 56.100 0.107 0.000 0.903 52 R CB 1.989 32.338 30.300 0.081 0.000 1.177 52 R HN -0.060 nan 8.270 nan 0.000 0.455 53 S N 2.251 117.995 115.700 0.073 0.000 2.558 53 S HA -0.054 4.416 4.470 -0.000 0.000 0.293 53 S C 0.462 175.119 174.600 0.095 0.000 1.292 53 S CA 0.116 58.359 58.200 0.072 0.000 1.063 53 S CB 0.014 63.246 63.200 0.053 0.000 0.831 53 S HN 0.800 nan 8.310 nan 0.000 0.499 54 N N -0.345 118.423 118.700 0.113 0.000 2.735 54 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 54 N C 0.527 176.183 175.510 0.244 0.000 1.083 54 N CA 1.054 54.201 53.050 0.162 0.000 0.703 54 N CB -1.670 36.896 38.487 0.132 0.000 1.005 54 N HN 0.818 nan 8.380 nan 0.000 0.550 55 T N -4.738 109.945 114.554 0.215 0.000 3.044 55 T HA 0.628 4.978 4.350 -0.000 0.000 0.260 55 T C 0.314 175.143 174.700 0.215 0.000 1.019 55 T CA 0.255 62.456 62.100 0.167 0.000 0.921 55 T CB 0.762 69.742 68.868 0.185 0.000 1.053 55 T HN 0.455 nan 8.240 nan 0.000 0.533 56 A N 1.369 124.358 122.820 0.281 0.000 2.408 56 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 56 A C -0.577 177.155 177.584 0.246 0.000 1.040 56 A CA -0.736 51.451 52.037 0.250 0.000 0.707 56 A CB 1.733 20.766 19.000 0.055 0.000 1.235 56 A HN 0.934 nan 8.150 nan 0.000 0.418 57 V N 0.674 120.746 119.914 0.263 0.000 3.040 57 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 57 V C 0.117 176.295 176.094 0.140 0.000 1.115 57 V CA -0.330 62.052 62.300 0.137 0.000 0.998 57 V CB 1.071 32.907 31.823 0.022 0.000 1.042 57 V HN 1.723 nan 8.190 nan 0.000 0.433 61 A N 2.891 125.651 122.820 -0.100 0.000 2.555 61 A HA 0.475 4.795 4.320 -0.000 0.000 0.297 61 A C -1.662 175.987 177.584 0.109 0.000 1.060 61 A CA -0.629 51.452 52.037 0.072 0.000 0.710 61 A CB 1.529 20.585 19.000 0.094 0.000 1.282 61 A HN 0.568 nan 8.150 nan 0.000 0.399 62 D N 1.702 122.095 120.400 -0.011 0.000 2.348 62 D HA 0.368 5.008 4.640 -0.000 0.000 0.253 62 D C 0.410 176.616 176.300 -0.158 0.000 1.161 62 D CA 0.033 53.864 54.000 -0.282 0.000 0.876 62 D CB 0.811 41.501 40.800 -0.185 0.000 1.160 62 D HN 0.406 nan 8.370 nan 0.000 0.459 63 L N 2.884 123.999 121.223 -0.179 0.000 2.700 63 L HA 0.124 4.464 4.340 -0.000 0.000 0.234 63 L C 0.674 177.507 176.870 -0.062 0.000 1.156 63 L CA -0.135 54.650 54.840 -0.091 0.000 0.946 63 L CB 0.067 42.081 42.059 -0.075 0.000 1.216 63 L HN 0.282 nan 8.230 nan 0.000 0.493 64 T N 0.564 115.072 114.554 -0.077 0.000 2.940 64 T HA -0.039 4.311 4.350 -0.000 0.000 0.309 64 T C 0.434 175.129 174.700 -0.007 0.000 1.056 64 T CA -0.077 62.009 62.100 -0.023 0.000 1.137 64 T CB 0.501 69.362 68.868 -0.012 0.000 0.976 64 T HN 0.103 nan 8.240 nan 0.000 0.547 65 N N 1.903 120.608 118.700 0.008 0.000 2.454 65 N HA 0.267 5.007 4.740 -0.000 0.000 0.260 65 N C -0.298 175.219 175.510 0.012 0.000 1.218 65 N CA 0.291 53.348 53.050 0.011 0.000 0.904 65 N CB 0.267 38.761 38.487 0.012 0.000 1.065 65 N HN 0.823 nan 8.380 nan 0.000 0.462 66 S N 1.898 117.605 115.700 0.012 0.000 2.655 66 S HA 0.212 4.682 4.470 -0.000 0.000 0.266 66 S C 0.605 175.213 174.600 0.013 0.000 1.149 66 S CA -0.680 57.527 58.200 0.012 0.000 0.818 66 S CB 0.105 63.312 63.200 0.011 0.000 1.130 66 S HN 0.569 nan 8.310 nan 0.000 0.476 67 N N 0.847 119.554 118.700 0.012 0.000 2.289 67 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 67 N C 1.648 177.165 175.510 0.011 0.000 1.016 67 N CA 1.973 55.030 53.050 0.012 0.000 0.872 67 N CB -0.989 37.504 38.487 0.010 0.000 0.973 67 N HN 1.213 nan 8.380 nan 0.000 0.433 68 V N -2.902 117.018 119.914 0.009 0.000 3.647 68 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 68 V C 2.055 178.151 176.094 0.004 0.000 1.314 68 V CA -0.105 62.199 62.300 0.007 0.000 1.125 68 V CB -0.667 31.160 31.823 0.007 0.000 0.907 68 V HN 0.052 nan 8.190 nan 0.000 0.434 69 L N 1.639 122.865 121.223 0.006 0.000 2.042 69 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 69 L C -0.036 176.836 176.870 0.003 0.000 1.076 69 L CA 2.478 57.319 54.840 0.002 0.000 0.749 69 L CB -1.556 40.508 42.059 0.008 0.000 0.893 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 P HA -0.165 nan 4.420 nan 0.000 0.215 70 P C 1.569 178.864 177.300 -0.008 0.000 1.153 70 P CA 2.066 65.169 63.100 0.005 0.000 0.853 70 P CB -0.194 31.515 31.700 0.016 0.000 0.788 71 A N -0.681 122.136 122.820 -0.005 0.000 1.933 71 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 71 A C 2.314 179.893 177.584 -0.009 0.000 1.175 71 A CA 2.149 54.181 52.037 -0.008 0.000 0.628 71 A CB -1.518 17.479 19.000 -0.005 0.000 0.814 71 A HN 0.138 nan 8.150 nan 0.000 0.444 72 S N -0.793 114.902 115.700 -0.009 0.000 2.368 72 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 72 S C 1.911 176.498 174.600 -0.021 0.000 1.030 72 S CA 1.383 59.575 58.200 -0.012 0.000 0.999 72 S CB -0.704 62.488 63.200 -0.014 0.000 0.844 72 S HN 0.718 nan 8.310 nan 0.000 0.459 73 C N 1.460 120.743 119.300 -0.028 0.000 2.440 73 C HA -0.016 4.444 4.460 -0.000 0.000 0.278 73 C C 2.699 177.677 174.990 -0.019 0.000 1.295 73 C CA 0.525 59.521 59.018 -0.037 0.000 1.738 73 C CB -1.107 26.608 27.740 -0.042 0.000 1.987 73 C HN 0.671 nan 8.230 nan 0.000 0.492 74 E N 0.687 120.877 120.200 -0.018 0.000 2.106 74 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 74 E C 1.967 178.569 176.600 0.004 0.000 0.984 74 E CA 0.984 57.376 56.400 -0.013 0.000 0.806 74 E CB 0.043 29.727 29.700 -0.025 0.000 0.750 74 E HN 0.524 nan 8.360 nan 0.000 0.458 75 E N 0.329 120.531 120.200 0.003 0.000 2.158 75 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 75 E C 2.146 178.763 176.600 0.028 0.000 0.982 75 E CA 0.437 56.845 56.400 0.012 0.000 0.823 75 E CB -0.071 29.632 29.700 0.005 0.000 0.766 75 E HN 0.435 nan 8.360 nan 0.000 0.468 76 I N 1.042 121.625 120.570 0.022 0.000 2.127 76 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 76 I C 2.146 178.308 176.117 0.074 0.000 1.075 76 I CA 0.860 62.180 61.300 0.034 0.000 1.334 76 I CB -0.264 37.727 38.000 -0.015 0.000 1.040 76 I HN 0.074 nan 8.210 nan 0.000 0.405 77 I N 0.754 121.379 120.570 0.092 0.000 2.179 77 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 77 I C 2.306 178.570 176.117 0.245 0.000 1.088 77 I CA 1.671 63.078 61.300 0.177 0.000 1.357 77 I CB -1.816 36.293 38.000 0.183 0.000 1.051 77 I HN 0.337 nan 8.210 nan 0.000 0.409 78 N N 1.101 119.894 118.700 0.154 0.000 2.149 78 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 78 N C 2.024 177.616 175.510 0.136 0.000 1.019 78 N CA 1.845 54.979 53.050 0.141 0.000 0.857 78 N CB -0.055 38.458 38.487 0.043 0.000 0.997 78 N HN 0.430 nan 8.380 nan 0.000 0.426 79 S N -1.372 114.377 115.700 0.081 0.000 2.402 79 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 79 S C 2.487 177.074 174.600 -0.023 0.000 1.021 79 S CA 0.965 59.178 58.200 0.021 0.000 0.974 79 S CB -1.118 62.091 63.200 0.016 0.000 0.800 79 S HN 0.520 nan 8.310 nan 0.000 0.484 80 C N 0.598 119.921 119.300 0.038 0.000 2.453 80 C HA 0.146 4.606 4.460 -0.000 0.000 0.277 80 C C 2.293 177.246 174.990 -0.062 0.000 1.262 80 C CA 0.556 59.577 59.018 0.005 0.000 1.718 80 C CB -1.815 25.952 27.740 0.045 0.000 2.031 80 C HN 0.620 nan 8.230 nan 0.000 0.480 81 F N 0.801 120.759 119.950 0.012 0.000 2.134 81 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 81 F C 2.723 178.500 175.800 -0.038 0.000 1.097 81 F CA 1.898 59.897 58.000 -0.001 0.000 1.264 81 F CB -0.587 38.401 39.000 -0.020 0.000 1.001 81 F HN 0.172 nan 8.300 nan 0.000 0.479 82 R N 0.477 121.040 120.500 0.105 0.000 2.080 82 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 82 R C 2.283 178.520 176.300 -0.105 0.000 1.137 82 R CA 1.659 57.760 56.100 0.000 0.000 0.943 82 R CB -0.638 29.648 30.300 -0.024 0.000 0.846 82 R HN 0.320 nan 8.270 nan 0.000 0.431 83 A N -0.718 121.927 122.820 -0.290 0.000 1.898 83 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 83 A C 1.601 178.884 177.584 -0.502 0.000 1.183 83 A CA 1.001 52.681 52.037 -0.595 0.000 0.622 83 A CB -0.127 18.157 19.000 -1.194 0.000 0.824 83 A HN 0.414 nan 8.150 nan 0.000 0.444 84 F N -2.430 117.524 119.950 0.007 0.000 2.784 84 F HA 0.380 4.907 4.527 -0.000 0.000 0.323 84 F C 1.709 177.494 175.800 -0.025 0.000 1.085 84 F CA 0.322 58.313 58.000 -0.015 0.000 1.196 84 F CB 0.832 39.812 39.000 -0.034 0.000 1.053 84 F HN 0.361 nan 8.300 nan 0.000 0.578 85 G N 2.102 110.976 108.800 0.124 0.000 2.159 85 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 85 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 85 G C 0.106 175.068 174.900 0.104 0.000 0.977 85 G CA 0.260 45.440 45.100 0.133 0.000 0.652 85 G HN 0.517 nan 8.290 nan 0.000 0.531 86 R N -2.334 118.079 120.500 -0.144 0.000 2.728 86 R HA 0.645 4.985 4.340 -0.000 0.000 0.274 86 R C -1.544 174.291 176.300 -0.775 0.000 1.032 86 R CA -0.438 55.420 56.100 -0.403 0.000 0.866 86 R CB 0.808 31.039 30.300 -0.115 0.000 1.263 86 R HN 0.761 nan 8.270 nan 0.000 0.475 87 C N 1.671 120.465 119.300 -0.844 0.000 2.679 87 C HA 0.412 4.872 4.460 -0.000 0.000 0.354 87 C C -0.365 174.541 174.990 -0.139 0.000 1.067 87 C CA -0.295 58.439 59.018 -0.473 0.000 1.317 87 C CB 0.527 27.897 27.740 -0.618 0.000 1.843 87 C HN 1.032 nan 8.230 nan 0.000 0.459 88 D N 2.170 122.624 120.400 0.091 0.000 2.379 88 D HA 0.212 4.852 4.640 -0.000 0.000 0.218 88 D C -0.015 176.514 176.300 0.383 0.000 1.006 88 D CA 0.648 54.779 54.000 0.218 0.000 0.893 88 D CB 0.568 41.483 40.800 0.192 0.000 1.019 88 D HN 0.373 nan 8.370 nan 0.000 0.503 89 V N 1.404 121.494 119.914 0.292 0.000 2.638 89 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 89 V C -1.423 174.666 176.094 -0.008 0.000 1.052 89 V CA -0.968 61.372 62.300 0.068 0.000 0.885 89 V CB 2.512 34.267 31.823 -0.112 0.000 0.999 89 V HN -0.024 nan 8.190 nan 0.000 0.424 90 L N 6.331 127.395 121.223 -0.266 0.000 2.333 90 L HA 0.770 5.110 4.340 -0.000 0.000 0.280 90 L C -0.782 175.955 176.870 -0.221 0.000 1.004 90 L CA -0.117 54.569 54.840 -0.258 0.000 0.820 90 L CB 1.884 43.657 42.059 -0.477 0.000 1.247 90 L HN 0.428 nan 8.230 nan 0.000 0.416 91 V N 5.096 124.927 119.914 -0.138 0.000 2.334 91 V HA 0.463 4.583 4.120 -0.000 0.000 0.281 91 V C -0.234 175.810 176.094 -0.083 0.000 1.016 91 V CA -0.714 61.519 62.300 -0.112 0.000 0.832 91 V CB 1.238 33.007 31.823 -0.090 0.000 0.999 91 V HN 0.711 nan 8.190 nan 0.000 0.439 92 N N 3.979 122.627 118.700 -0.087 0.000 2.602 92 N HA 0.142 4.882 4.740 -0.000 0.000 0.238 92 N C 0.664 176.150 175.510 -0.039 0.000 1.084 92 N CA 0.068 53.078 53.050 -0.066 0.000 0.952 92 N CB 1.029 39.473 38.487 -0.072 0.000 1.244 92 N HN 0.791 nan 8.380 nan 0.000 0.512 93 N N 1.343 120.033 118.700 -0.016 0.000 2.510 93 N HA 0.070 4.810 4.740 -0.000 0.000 0.186 93 N C 0.243 175.775 175.510 0.037 0.000 1.051 93 N CA -0.154 52.900 53.050 0.007 0.000 0.877 93 N CB 0.297 38.792 38.487 0.014 0.000 1.183 93 N HN 0.383 nan 8.380 nan 0.000 0.443 94 A N 0.181 123.035 122.820 0.058 0.000 2.561 94 A HA 0.408 4.728 4.320 -0.000 0.000 0.234 94 A C 0.003 177.639 177.584 0.088 0.000 1.055 94 A CA 0.426 52.523 52.037 0.099 0.000 0.756 94 A CB -0.076 19.004 19.000 0.133 0.000 0.986 94 A HN 0.282 nan 8.150 nan 0.000 0.505 95 S N 0.559 116.332 115.700 0.123 0.000 2.582 95 S HA 0.555 5.025 4.470 -0.000 0.000 0.287 95 S C -0.554 174.171 174.600 0.207 0.000 1.146 95 S CA 0.062 58.354 58.200 0.153 0.000 0.941 95 S CB 0.660 63.955 63.200 0.159 0.000 1.115 95 S HN 1.997 nan 8.310 nan 0.000 0.458 96 A N 3.627 126.579 122.820 0.220 0.000 2.327 96 A HA 0.832 5.152 4.320 -0.000 0.000 0.283 96 A C -0.797 176.965 177.584 0.296 0.000 1.127 96 A CA -0.364 51.827 52.037 0.256 0.000 0.810 96 A CB 0.218 19.349 19.000 0.219 0.000 1.066 96 A HN 1.286 nan 8.150 nan 0.000 0.492 97 F N 3.547 123.548 119.950 0.085 0.000 2.915 97 F HA 0.577 5.103 4.527 -0.001 0.000 0.350 97 F C -1.419 174.459 175.800 0.130 0.000 1.248 97 F CA -0.473 57.500 58.000 -0.045 0.000 1.084 97 F CB 1.074 39.984 39.000 -0.150 0.000 1.391 97 F HN 0.765 nan 8.300 nan 0.000 0.548 98 Y N 3.976 124.043 120.300 -0.389 0.000 2.732 98 Y HA 0.681 5.231 4.550 0.001 0.000 0.342 98 Y C -3.274 172.136 175.900 -0.817 0.000 1.203 98 Y CA -2.730 55.081 58.100 -0.482 0.000 1.092 98 Y CB 0.448 38.773 38.460 -0.225 0.000 1.345 98 Y HN 0.245 nan 8.280 nan 0.000 0.458 99 P HA 0.289 nan 4.420 nan 0.000 0.277 99 P C -0.503 176.552 177.300 -0.408 0.000 1.240 99 P CA -0.216 62.172 63.100 -1.186 0.000 0.798 99 P CB 1.501 32.614 31.700 -0.979 0.000 0.979 100 T N -1.853 112.497 114.554 -0.339 0.000 3.305 100 T HA 0.400 4.750 4.350 -0.000 0.000 0.348 100 T C -2.804 171.837 174.700 -0.099 0.000 1.394 100 T CA -2.142 59.880 62.100 -0.130 0.000 1.549 100 T CB -0.127 68.693 68.868 -0.080 0.000 0.962 100 T HN 0.105 nan 8.240 nan 0.000 0.609 101 P HA 0.214 nan 4.420 nan 0.000 0.265 101 P C 0.943 178.229 177.300 -0.024 0.000 1.193 101 P CA -0.435 62.636 63.100 -0.048 0.000 0.765 101 P CB 0.792 32.468 31.700 -0.041 0.000 0.823 102 L N 1.857 123.074 121.223 -0.010 0.000 2.156 102 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 102 L C 1.040 177.908 176.870 -0.003 0.000 1.095 102 L CA 1.064 55.902 54.840 -0.004 0.000 0.770 102 L CB -0.117 41.944 42.059 0.004 0.000 0.914 102 L HN 0.198 nan 8.230 nan 0.000 0.439 114 K N 0.686 121.048 120.400 -0.062 0.000 2.295 114 K HA 0.442 4.762 4.320 -0.000 0.000 0.270 114 K C 0.990 177.584 176.600 -0.010 0.000 1.011 114 K CA 0.102 56.367 56.287 -0.035 0.000 0.953 114 K CB 0.616 33.090 32.500 -0.043 0.000 0.956 114 K HN 0.702 nan 8.250 nan 0.000 0.477 115 T N -1.458 113.097 114.554 0.003 0.000 2.900 115 T HA -0.017 4.333 4.350 -0.000 0.000 0.307 115 T C 1.248 175.961 174.700 0.022 0.000 1.065 115 T CA -0.811 61.294 62.100 0.009 0.000 1.105 115 T CB 1.176 70.050 68.868 0.010 0.000 0.979 115 T HN 0.325 nan 8.240 nan 0.000 0.544 116 V N 1.877 121.802 119.914 0.018 0.000 2.407 116 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 116 V C 2.798 178.909 176.094 0.029 0.000 1.055 116 V CA 2.388 64.703 62.300 0.025 0.000 1.049 116 V CB -0.970 30.861 31.823 0.013 0.000 0.662 116 V HN 1.030 nan 8.190 nan 0.000 0.455 117 E N -0.802 119.411 120.200 0.022 0.000 2.153 117 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 117 E C 1.990 178.610 176.600 0.033 0.000 0.988 117 E CA 1.996 58.409 56.400 0.022 0.000 0.811 117 E CB -1.046 28.663 29.700 0.015 0.000 0.746 117 E HN 0.605 nan 8.360 nan 0.000 0.466 118 T N 1.535 116.113 114.554 0.040 0.000 2.777 118 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 118 T C 1.968 176.726 174.700 0.095 0.000 1.040 118 T CA 1.498 63.632 62.100 0.057 0.000 1.141 118 T CB -0.129 68.768 68.868 0.048 0.000 0.868 118 T HN 0.263 nan 8.240 nan 0.000 0.444 119 Q N 0.388 120.256 119.800 0.113 0.000 2.084 119 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 119 Q C 2.575 178.628 176.000 0.088 0.000 0.978 119 Q CA 1.133 57.042 55.803 0.177 0.000 0.844 119 Q CB -0.459 28.384 28.738 0.175 0.000 0.898 119 Q HN 0.337 nan 8.270 nan 0.000 0.426 120 V N 1.136 121.080 119.914 0.051 0.000 2.287 120 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 120 V C 2.308 178.419 176.094 0.027 0.000 1.053 120 V CA 1.972 64.286 62.300 0.024 0.000 1.027 120 V CB -1.076 30.756 31.823 0.014 0.000 0.646 120 V HN 0.428 nan 8.190 nan 0.000 0.447 121 A N -0.573 122.271 122.820 0.039 0.000 1.902 121 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 121 A C 2.191 179.802 177.584 0.045 0.000 1.181 121 A CA 2.021 54.080 52.037 0.036 0.000 0.623 121 A CB -0.427 18.595 19.000 0.037 0.000 0.818 121 A HN 0.657 nan 8.150 nan 0.000 0.443 122 E N -0.394 119.853 120.200 0.078 0.000 2.028 122 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 122 E C 2.014 178.654 176.600 0.066 0.000 0.984 122 E CA 1.069 57.529 56.400 0.100 0.000 0.800 122 E CB -0.244 29.579 29.700 0.205 0.000 0.758 122 E HN 0.586 nan 8.360 nan 0.000 0.448 123 L N 0.794 122.031 121.223 0.024 0.000 2.109 123 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 123 L C 2.253 179.123 176.870 -0.001 0.000 1.086 123 L CA 0.442 55.271 54.840 -0.019 0.000 0.760 123 L CB -0.114 41.880 42.059 -0.108 0.000 0.910 123 L HN 0.192 nan 8.230 nan 0.000 0.437 124 I N -0.453 120.115 120.570 -0.003 0.000 2.703 124 I HA -0.012 4.158 4.170 -0.000 0.000 0.259 124 I C 2.570 178.686 176.117 -0.002 0.000 1.151 124 I CA 1.152 62.445 61.300 -0.011 0.000 1.470 124 I CB -1.817 36.173 38.000 -0.016 0.000 1.112 124 I HN 0.160 nan 8.210 nan 0.000 0.437 125 G N 1.645 110.451 108.800 0.009 0.000 2.453 125 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 125 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 125 G C 1.760 176.668 174.900 0.013 0.000 1.201 125 G CA 2.000 47.108 45.100 0.012 0.000 0.784 125 G HN 0.439 nan 8.290 nan 0.000 0.545 126 T N -0.809 113.758 114.554 0.021 0.000 2.746 126 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 126 T C 2.049 176.762 174.700 0.022 0.000 1.039 126 T CA 1.568 63.683 62.100 0.025 0.000 1.142 126 T CB -0.314 68.590 68.868 0.060 0.000 0.866 126 T HN 0.210 nan 8.240 nan 0.000 0.444 127 N N 1.118 119.829 118.700 0.018 0.000 2.446 127 N HA 0.289 5.029 4.740 -0.000 0.000 0.179 127 N C 1.574 177.072 175.510 -0.020 0.000 1.054 127 N CA 1.043 54.090 53.050 -0.005 0.000 0.905 127 N CB 0.289 38.752 38.487 -0.040 0.000 0.973 127 N HN 0.688 nan 8.380 nan 0.000 0.448 128 A N -0.266 122.550 122.820 -0.007 0.000 1.690 128 A HA 0.202 4.522 4.320 -0.000 0.000 0.213 128 A C 1.575 179.183 177.584 0.041 0.000 1.785 128 A CA -0.123 51.914 52.037 0.000 0.000 1.230 128 A CB 0.115 19.100 19.000 -0.024 0.000 1.175 128 A HN -0.038 nan 8.150 nan 0.000 0.468 129 I N 1.278 121.870 120.570 0.036 0.000 2.286 129 I HA -0.076 4.093 4.170 -0.000 0.000 0.245 129 I C 2.873 179.070 176.117 0.133 0.000 1.104 129 I CA 1.611 62.962 61.300 0.086 0.000 1.397 129 I CB -1.658 36.368 38.000 0.043 0.000 1.072 129 I HN 0.351 nan 8.210 nan 0.000 0.417 130 A N 1.819 124.674 122.820 0.058 0.000 1.883 130 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 130 A C 0.252 177.844 177.584 0.013 0.000 1.186 130 A CA 1.735 53.784 52.037 0.020 0.000 0.624 130 A CB -2.074 16.910 19.000 -0.026 0.000 0.822 130 A HN 0.265 nan 8.150 nan 0.000 0.444 131 P HA -0.205 nan 4.420 nan 0.000 0.216 131 P C 1.486 178.807 177.300 0.034 0.000 1.154 131 P CA 1.403 64.505 63.100 0.004 0.000 0.865 131 P CB -0.180 31.524 31.700 0.007 0.000 0.789 132 F N -0.097 119.828 119.950 -0.041 0.000 2.134 132 F HA -0.134 4.394 4.527 0.001 0.000 0.299 132 F C 1.885 177.671 175.800 -0.023 0.000 1.097 132 F CA 1.467 59.449 58.000 -0.031 0.000 1.264 132 F CB -0.885 38.099 39.000 -0.025 0.000 1.001 132 F HN -0.246 nan 8.300 nan 0.000 0.479 133 L N -0.251 120.883 121.223 -0.149 0.000 2.109 133 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 133 L C 2.438 179.198 176.870 -0.183 0.000 1.086 133 L CA 0.820 55.520 54.840 -0.234 0.000 0.760 133 L CB -0.644 41.400 42.059 -0.025 0.000 0.910 133 L HN 0.220 nan 8.230 nan 0.000 0.437 134 L N -0.836 120.323 121.223 -0.108 0.000 2.056 134 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 134 L C 2.614 179.453 176.870 -0.052 0.000 1.078 134 L CA 1.363 56.165 54.840 -0.064 0.000 0.749 134 L CB -0.769 41.251 42.059 -0.065 0.000 0.901 134 L HN 0.231 nan 8.230 nan 0.000 0.433 135 T N -0.316 114.168 114.554 -0.117 0.000 2.684 135 T HA -0.295 4.055 4.350 -0.000 0.000 0.267 135 T C 1.827 176.468 174.700 -0.098 0.000 1.036 135 T CA 1.850 63.884 62.100 -0.110 0.000 1.148 135 T CB -0.215 68.575 68.868 -0.129 0.000 0.863 135 T HN 0.304 nan 8.240 nan 0.000 0.436 136 M N 0.923 120.365 119.600 -0.262 0.000 2.086 136 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 136 M C 2.362 178.584 176.300 -0.131 0.000 1.067 136 M CA 1.629 56.771 55.300 -0.263 0.000 1.116 136 M CB -0.210 32.121 32.600 -0.448 0.000 1.348 136 M HN 0.096 nan 8.290 nan 0.000 0.407 137 S N 0.259 115.904 115.700 -0.092 0.000 2.356 137 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 137 S C 1.527 176.145 174.600 0.029 0.000 1.032 137 S CA 1.589 59.766 58.200 -0.039 0.000 1.005 137 S CB -0.641 62.548 63.200 -0.017 0.000 0.867 137 S HN 0.634 nan 8.310 nan 0.000 0.449 138 F N 2.425 122.345 119.950 -0.049 0.000 2.095 138 F HA -0.193 4.334 4.527 0.000 0.000 0.298 138 F C 2.311 178.100 175.800 -0.019 0.000 1.104 138 F CA 1.364 59.370 58.000 0.011 0.000 1.232 138 F CB -0.592 38.400 39.000 -0.012 0.000 0.987 138 F HN 0.188 nan 8.300 nan 0.000 0.475 139 A N -0.433 122.461 122.820 0.123 0.000 1.898 139 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 139 A C 2.055 179.518 177.584 -0.202 0.000 1.181 139 A CA 1.643 53.643 52.037 -0.062 0.000 0.620 139 A CB -0.943 17.995 19.000 -0.103 0.000 0.819 139 A HN 0.533 nan 8.150 nan 0.000 0.442 140 Q N -0.182 119.518 119.800 -0.167 0.000 2.124 140 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 140 Q C 1.890 177.774 176.000 -0.193 0.000 0.977 140 Q CA 1.408 57.107 55.803 -0.174 0.000 0.850 140 Q CB -0.146 28.507 28.738 -0.140 0.000 0.901 140 Q HN 0.469 nan 8.270 nan 0.000 0.429 141 R N 0.286 120.652 120.500 -0.224 0.000 2.307 141 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 141 R C 0.334 176.475 176.300 -0.266 0.000 1.000 141 R CA 0.288 56.183 56.100 -0.343 0.000 1.023 141 R CB -0.065 29.924 30.300 -0.519 0.000 0.908 141 R HN 0.408 nan 8.270 nan 0.000 0.473 153 N N 1.784 120.515 118.700 0.051 0.000 2.750 153 N HA 0.377 5.117 4.740 -0.000 0.000 0.253 153 N C -1.344 174.226 175.510 0.100 0.000 1.408 153 N CA -0.441 52.646 53.050 0.061 0.000 0.780 153 N CB 0.235 38.748 38.487 0.044 0.000 1.191 153 N HN 0.733 nan 8.380 nan 0.000 0.511 154 L N 1.457 122.754 121.223 0.123 0.000 2.331 154 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 154 L C 0.447 177.412 176.870 0.159 0.000 1.106 154 L CA -0.390 54.576 54.840 0.210 0.000 0.824 154 L CB 0.982 43.195 42.059 0.256 0.000 1.142 154 L HN 0.561 nan 8.230 nan 0.000 0.443 155 S N 3.488 119.258 115.700 0.117 0.000 2.565 155 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 155 S C -1.070 173.400 174.600 -0.216 0.000 1.153 155 S CA -0.898 57.281 58.200 -0.035 0.000 0.835 155 S CB 1.674 64.848 63.200 -0.043 0.000 1.122 155 S HN 0.422 nan 8.310 nan 0.000 0.462 156 I N 1.610 122.027 120.570 -0.255 0.000 2.509 156 I HA 0.608 4.778 4.170 -0.000 0.000 0.293 156 I C -1.130 174.874 176.117 -0.189 0.000 1.020 156 I CA -1.141 59.965 61.300 -0.322 0.000 1.088 156 I CB 2.204 39.978 38.000 -0.376 0.000 1.267 156 I HN 0.508 nan 8.210 nan 0.000 0.430 157 V N 5.304 125.117 119.914 -0.168 0.000 2.444 157 V HA 0.403 4.523 4.120 -0.000 0.000 0.294 157 V C -0.462 175.572 176.094 -0.100 0.000 1.022 157 V CA -0.786 61.446 62.300 -0.113 0.000 0.850 157 V CB 1.766 33.532 31.823 -0.096 0.000 0.992 157 V HN 0.631 nan 8.190 nan 0.000 0.426 158 N N 4.340 122.993 118.700 -0.079 0.000 2.421 158 N HA 0.437 5.177 4.740 -0.000 0.000 0.285 158 N C -0.872 174.605 175.510 -0.055 0.000 1.027 158 N CA -0.595 52.415 53.050 -0.067 0.000 0.918 158 N CB 2.243 40.694 38.487 -0.061 0.000 1.152 158 N HN 0.414 nan 8.380 nan 0.000 0.485 159 L N 2.582 123.776 121.223 -0.048 0.000 2.295 159 L HA 0.248 4.588 4.340 -0.000 0.000 0.288 159 L C 0.667 177.508 176.870 -0.048 0.000 1.079 159 L CA -0.069 54.745 54.840 -0.042 0.000 0.830 159 L CB -0.366 41.674 42.059 -0.032 0.000 1.200 159 L HN 0.538 nan 8.230 nan 0.000 0.438 160 C N 2.434 121.700 119.300 -0.057 0.000 2.108 160 C HA 0.508 4.968 4.460 -0.000 0.000 0.348 160 C C 0.499 175.447 174.990 -0.070 0.000 2.883 160 C CA -0.502 58.470 59.018 -0.077 0.000 1.843 160 C CB 1.520 29.210 27.740 -0.083 0.000 2.291 160 C HN 0.736 nan 8.230 nan 0.000 0.353 161 D N -1.220 119.130 120.400 -0.083 0.000 2.890 161 D HA 0.408 5.048 4.640 -0.000 0.000 0.233 161 D C 0.167 176.426 176.300 -0.068 0.000 1.306 161 D CA -0.176 53.788 54.000 -0.060 0.000 0.929 161 D CB 1.780 42.569 40.800 -0.020 0.000 1.512 161 D HN 0.530 nan 8.370 nan 0.000 0.568 162 A N 3.874 126.660 122.820 -0.057 0.000 2.067 162 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 162 A C 1.545 179.110 177.584 -0.030 0.000 1.158 162 A CA 0.914 52.923 52.037 -0.045 0.000 0.661 162 A CB -0.153 18.824 19.000 -0.038 0.000 0.801 162 A HN 0.571 nan 8.150 nan 0.000 0.452 163 M N 0.694 120.280 119.600 -0.024 0.000 2.493 163 M HA 0.062 4.542 4.480 -0.000 0.000 0.244 163 M C 1.637 177.952 176.300 0.024 0.000 1.182 163 M CA 0.217 55.523 55.300 0.010 0.000 0.981 163 M CB -0.682 31.924 32.600 0.010 0.000 1.551 163 M HN 0.362 nan 8.290 nan 0.000 0.476 164 V N -1.354 118.542 119.914 -0.029 0.000 2.453 164 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 164 V C 1.244 177.382 176.094 0.073 0.000 1.068 164 V CA 1.853 64.111 62.300 -0.069 0.000 1.070 164 V CB -0.744 30.867 31.823 -0.354 0.000 0.664 164 V HN 0.319 nan 8.190 nan 0.000 0.461 165 D N -0.250 120.192 120.400 0.069 0.000 2.340 165 D HA 0.157 4.797 4.640 -0.000 0.000 0.217 165 D C 0.674 177.038 176.300 0.106 0.000 1.081 165 D CA 0.358 54.433 54.000 0.125 0.000 0.842 165 D CB 0.423 41.279 40.800 0.093 0.000 0.934 165 D HN 0.646 nan 8.370 nan 0.000 0.511 166 Q N 0.970 120.831 119.800 0.101 0.000 3.394 166 Q HA 0.205 4.545 4.340 -0.000 0.000 0.285 166 Q C -2.490 173.583 176.000 0.121 0.000 0.866 166 Q CA -1.213 54.653 55.803 0.105 0.000 0.844 166 Q CB 2.205 31.002 28.738 0.097 0.000 1.472 166 Q HN 0.043 nan 8.270 nan 0.000 0.401 167 P HA 0.092 nan 4.420 nan 0.000 0.274 167 P C -0.212 177.180 177.300 0.154 0.000 1.237 167 P CA -0.389 62.803 63.100 0.154 0.000 0.793 167 P CB 0.902 32.712 31.700 0.183 0.000 0.977 168 C N 2.278 121.648 119.300 0.118 0.000 2.642 168 C HA 0.137 4.597 4.460 -0.000 0.000 0.420 168 C C 1.267 176.415 174.990 0.263 0.000 1.349 168 C CA -0.220 58.863 59.018 0.107 0.000 1.821 168 C CB -1.270 26.300 27.740 -0.284 0.000 2.637 168 C HN 0.608 nan 8.230 nan 0.000 0.605 169 M N 4.135 123.888 119.600 0.256 0.000 2.260 169 M HA 0.346 4.826 4.480 -0.000 0.000 0.348 169 M C 0.969 177.457 176.300 0.314 0.000 1.342 169 M CA 1.525 56.966 55.300 0.235 0.000 1.040 169 M CB -0.209 32.494 32.600 0.171 0.000 1.810 169 M HN 1.158 nan 8.290 nan 0.000 0.453 170 A N 3.882 126.819 122.820 0.196 0.000 2.952 170 A HA -0.213 4.107 4.320 -0.000 0.000 0.252 170 A C 0.199 177.765 177.584 -0.030 0.000 1.323 170 A CA 1.221 53.302 52.037 0.073 0.000 0.957 170 A CB -2.706 16.297 19.000 0.005 0.000 1.130 170 A HN 0.794 nan 8.150 nan 0.000 0.799 171 F N 0.618 120.585 119.950 0.029 0.000 2.963 171 F HA 0.323 4.849 4.527 -0.001 0.000 0.321 171 F C 1.699 177.549 175.800 0.083 0.000 1.234 171 F CA 0.654 58.671 58.000 0.028 0.000 1.296 171 F CB 0.302 39.327 39.000 0.042 0.000 0.981 171 F HN 0.170 nan 8.300 nan 0.000 0.507 172 S N 0.257 116.037 115.700 0.134 0.000 2.353 172 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 172 S C 2.121 176.769 174.600 0.080 0.000 1.035 172 S CA 1.260 59.518 58.200 0.098 0.000 1.025 172 S CB -0.245 62.981 63.200 0.043 0.000 0.902 172 S HN 0.391 nan 8.310 nan 0.000 0.440 173 L N 0.507 121.755 121.223 0.042 0.000 2.056 173 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 173 L C 2.026 178.923 176.870 0.045 0.000 1.078 173 L CA 1.666 56.516 54.840 0.016 0.000 0.749 173 L CB -1.038 41.006 42.059 -0.026 0.000 0.901 173 L HN 0.401 nan 8.230 nan 0.000 0.433 174 Y N 0.274 120.568 120.300 -0.011 0.000 2.097 174 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 174 Y C 2.595 178.561 175.900 0.109 0.000 1.152 174 Y CA 2.341 60.476 58.100 0.059 0.000 1.136 174 Y CB -0.547 38.019 38.460 0.177 0.000 0.975 174 Y HN 0.397 nan 8.280 nan 0.000 0.498 175 N N -0.235 118.526 118.700 0.102 0.000 2.120 175 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 175 N C 1.873 177.416 175.510 0.056 0.000 1.024 175 N CA 1.744 54.829 53.050 0.059 0.000 0.852 175 N CB -0.199 38.413 38.487 0.208 0.000 1.003 175 N HN 0.462 nan 8.380 nan 0.000 0.424 176 M N 0.232 119.851 119.600 0.032 0.000 2.108 176 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 176 M C 2.360 178.653 176.300 -0.013 0.000 1.066 176 M CA 1.826 57.131 55.300 0.008 0.000 1.107 176 M CB -0.576 32.015 32.600 -0.014 0.000 1.356 176 M HN 0.241 nan 8.290 nan 0.000 0.406 177 G N 0.352 109.109 108.800 -0.073 0.000 2.418 177 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 177 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 177 G C 1.673 176.489 174.900 -0.140 0.000 1.158 177 G CA 0.766 45.804 45.100 -0.103 0.000 0.771 177 G HN 0.236 nan 8.290 nan 0.000 0.545 178 K N 0.116 120.365 120.400 -0.252 0.000 2.155 178 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 178 K C 2.054 178.560 176.600 -0.157 0.000 1.052 178 K CA 0.582 56.717 56.287 -0.254 0.000 0.948 178 K CB -0.518 31.740 32.500 -0.403 0.000 0.728 178 K HN 0.424 nan 8.250 nan 0.000 0.448 179 H N 0.407 119.405 119.070 -0.120 0.000 2.357 179 H HA -0.005 4.552 4.556 0.002 0.000 0.301 179 H C 1.888 177.178 175.328 -0.063 0.000 1.082 179 H CA 1.457 57.461 56.048 -0.073 0.000 1.342 179 H CB 0.209 29.938 29.762 -0.055 0.000 1.389 179 H HN 0.171 nan 8.280 nan 0.000 0.511 180 A N 1.042 123.897 122.820 0.058 0.000 1.940 180 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 180 A C 2.463 180.039 177.584 -0.013 0.000 1.176 180 A CA 1.273 53.313 52.037 0.005 0.000 0.631 180 A CB -0.700 18.286 19.000 -0.024 0.000 0.814 180 A HN 0.294 nan 8.150 nan 0.000 0.446 181 L N -0.155 121.048 121.223 -0.034 0.000 2.093 181 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 181 L C 2.392 179.238 176.870 -0.039 0.000 1.085 181 L CA 1.658 56.475 54.840 -0.038 0.000 0.755 181 L CB -0.476 41.546 42.059 -0.062 0.000 0.904 181 L HN 0.163 nan 8.230 nan 0.000 0.435 182 V N 0.016 119.896 119.914 -0.056 0.000 2.287 182 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 182 V C 2.608 178.692 176.094 -0.017 0.000 1.053 182 V CA 1.925 64.195 62.300 -0.050 0.000 1.027 182 V CB -1.717 30.058 31.823 -0.080 0.000 0.646 182 V HN 0.619 nan 8.190 nan 0.000 0.447 183 G N -0.284 108.516 108.800 0.000 0.000 2.418 183 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 183 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 183 G C 1.578 176.486 174.900 0.012 0.000 1.158 183 G CA 1.131 46.236 45.100 0.009 0.000 0.771 183 G HN 0.444 nan 8.290 nan 0.000 0.545 184 L N 1.101 122.334 121.223 0.015 0.000 2.017 184 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 184 L C 2.884 179.769 176.870 0.025 0.000 1.073 184 L CA 2.664 57.530 54.840 0.043 0.000 0.745 184 L CB -1.088 41.008 42.059 0.062 0.000 0.894 184 L HN 0.189 nan 8.230 nan 0.000 0.432 185 T N -0.557 113.998 114.554 0.000 0.000 2.684 185 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 185 T C 1.819 176.515 174.700 -0.007 0.000 1.036 185 T CA 1.999 64.090 62.100 -0.014 0.000 1.148 185 T CB -0.226 68.625 68.868 -0.028 0.000 0.863 185 T HN 0.513 nan 8.240 nan 0.000 0.436 186 Q N 0.454 120.253 119.800 -0.001 0.000 2.049 186 Q HA -0.008 4.332 4.340 -0.000 0.000 0.198 186 Q C 2.826 178.833 176.000 0.012 0.000 0.971 186 Q CA 1.285 57.089 55.803 0.002 0.000 0.833 186 Q CB -0.175 28.565 28.738 0.003 0.000 0.896 186 Q HN 0.369 nan 8.270 nan 0.000 0.434 187 S N 0.849 116.563 115.700 0.022 0.000 2.356 187 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 187 S C 2.058 176.685 174.600 0.045 0.000 1.032 187 S CA 1.118 59.340 58.200 0.036 0.000 1.005 187 S CB -0.267 62.962 63.200 0.047 0.000 0.867 187 S HN 0.489 nan 8.310 nan 0.000 0.449 188 A N 1.371 124.218 122.820 0.045 0.000 1.930 188 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 188 A C 2.323 179.925 177.584 0.030 0.000 1.175 188 A CA 1.541 53.602 52.037 0.041 0.000 0.627 188 A CB -0.979 18.035 19.000 0.024 0.000 0.815 188 A HN 0.497 nan 8.150 nan 0.000 0.443 189 A N -0.334 122.494 122.820 0.013 0.000 1.908 189 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 189 A C 2.156 179.748 177.584 0.013 0.000 1.181 189 A CA 1.777 53.816 52.037 0.003 0.000 0.627 189 A CB -0.609 18.382 19.000 -0.015 0.000 0.818 189 A HN 0.650 nan 8.150 nan 0.000 0.445 190 L N -0.338 120.896 121.223 0.018 0.000 2.027 190 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 190 L C 2.365 179.261 176.870 0.045 0.000 1.074 190 L CA 2.609 57.461 54.840 0.020 0.000 0.745 190 L CB -0.400 41.670 42.059 0.019 0.000 0.898 190 L HN 0.592 nan 8.230 nan 0.000 0.433 191 E N -0.813 119.427 120.200 0.067 0.000 2.158 191 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 191 E C 1.934 178.645 176.600 0.184 0.000 0.982 191 E CA 0.783 57.247 56.400 0.107 0.000 0.823 191 E CB -0.024 29.735 29.700 0.099 0.000 0.766 191 E HN 0.576 nan 8.360 nan 0.000 0.468 192 L N 0.049 121.369 121.223 0.161 0.000 2.592 192 L HA 0.233 4.573 4.340 -0.000 0.000 0.227 192 L C 2.277 179.282 176.870 0.225 0.000 1.127 192 L CA 0.223 55.213 54.840 0.251 0.000 0.884 192 L CB 0.044 42.184 42.059 0.134 0.000 1.065 192 L HN 0.136 nan 8.230 nan 0.000 0.457 193 A N 1.435 124.321 122.820 0.111 0.000 1.908 193 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 193 A C -0.042 177.556 177.584 0.023 0.000 1.181 193 A CA 1.448 53.512 52.037 0.045 0.000 0.627 193 A CB -1.594 17.402 19.000 -0.008 0.000 0.818 193 A HN 0.279 nan 8.150 nan 0.000 0.445 194 P HA -0.123 nan 4.420 nan 0.000 0.221 194 P C 0.348 177.497 177.300 -0.251 0.000 1.145 194 P CA 0.965 63.962 63.100 -0.171 0.000 0.795 194 P CB -0.194 31.331 31.700 -0.293 0.000 0.775 195 Y N -1.614 118.696 120.300 0.016 0.000 2.466 195 Y HA 0.326 4.875 4.550 -0.001 0.000 0.272 195 Y C 1.926 177.844 175.900 0.029 0.000 1.169 195 Y CA 0.473 58.586 58.100 0.022 0.000 1.285 195 Y CB -0.513 37.965 38.460 0.030 0.000 1.078 195 Y HN -0.010 nan 8.280 nan 0.000 0.523 196 G N 0.953 109.832 108.800 0.131 0.000 2.148 196 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 196 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 196 G C 0.053 175.021 174.900 0.113 0.000 0.981 196 G CA 0.082 45.239 45.100 0.094 0.000 0.670 196 G HN 0.345 nan 8.290 nan 0.000 0.528 197 I N 1.320 121.982 120.570 0.154 0.000 2.312 197 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 197 I C 1.012 177.175 176.117 0.077 0.000 1.031 197 I CA -0.618 60.774 61.300 0.153 0.000 1.293 197 I CB 0.749 38.881 38.000 0.221 0.000 1.403 197 I HN 0.030 nan 8.210 nan 0.000 0.484 198 R N 5.028 125.549 120.500 0.036 0.000 2.410 198 R HA 0.628 4.968 4.340 -0.000 0.000 0.288 198 R C -1.023 175.252 176.300 -0.042 0.000 1.051 198 R CA -0.631 55.461 56.100 -0.013 0.000 1.021 198 R CB 1.636 31.916 30.300 -0.032 0.000 1.032 198 R HN 0.350 nan 8.270 nan 0.000 0.481 199 V N 3.580 123.465 119.914 -0.048 0.000 2.482 199 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 199 V C -0.462 175.598 176.094 -0.056 0.000 1.026 199 V CA -0.878 61.383 62.300 -0.065 0.000 0.856 199 V CB 1.461 33.253 31.823 -0.052 0.000 1.001 199 V HN 0.811 nan 8.190 nan 0.000 0.424 200 N N 2.152 120.814 118.700 -0.063 0.000 2.697 200 N HA 0.744 5.484 4.740 -0.000 0.000 0.272 200 N C -0.397 175.086 175.510 -0.046 0.000 1.381 200 N CA -0.427 52.596 53.050 -0.045 0.000 0.797 200 N CB 2.879 41.344 38.487 -0.037 0.000 1.523 200 N HN 0.789 nan 8.380 nan 0.000 0.518 201 G N -0.462 108.319 108.800 -0.031 0.000 2.563 201 G HA2 0.594 4.554 3.960 -0.000 0.000 0.302 201 G HA3 0.594 4.554 3.960 -0.000 0.000 0.302 201 G C -1.319 173.570 174.900 -0.019 0.000 1.301 201 G CA -0.328 44.752 45.100 -0.033 0.000 0.965 201 G HN 0.244 nan 8.290 nan 0.000 0.480 202 V N 0.541 120.440 119.914 -0.025 0.000 2.448 202 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 202 V C 0.183 176.258 176.094 -0.033 0.000 1.025 202 V CA -0.721 61.569 62.300 -0.018 0.000 0.859 202 V CB 1.551 33.367 31.823 -0.013 0.000 0.988 202 V HN 1.119 nan 8.190 nan 0.000 0.431 203 A N 7.431 130.231 122.820 -0.034 0.000 2.511 203 A HA 0.809 5.129 4.320 -0.000 0.000 0.340 203 A C -2.709 174.846 177.584 -0.048 0.000 1.396 203 A CA -1.620 50.390 52.037 -0.046 0.000 0.887 203 A CB 0.420 19.392 19.000 -0.048 0.000 1.145 203 A HN 0.594 nan 8.150 nan 0.000 0.497 204 P HA 0.300 nan 4.420 nan 0.000 0.272 204 P C 0.946 178.195 177.300 -0.086 0.000 1.230 204 P CA 0.190 63.248 63.100 -0.071 0.000 0.788 204 P CB 1.294 32.943 31.700 -0.086 0.000 0.949 205 G N 0.629 109.376 108.800 -0.089 0.000 2.548 205 G HA2 0.276 4.236 3.960 -0.000 0.000 0.221 205 G HA3 0.276 4.236 3.960 -0.000 0.000 0.221 205 G C -0.311 174.480 174.900 -0.181 0.000 1.796 205 G CA 0.028 45.065 45.100 -0.107 0.000 0.889 205 G HN 0.526 nan 8.290 nan 0.000 0.599 206 V N -0.664 119.156 119.914 -0.156 0.000 2.328 206 V HA 0.726 4.846 4.120 -0.000 0.000 0.278 206 V C 0.077 176.093 176.094 -0.130 0.000 1.021 206 V CA -0.255 61.924 62.300 -0.201 0.000 0.838 206 V CB 0.677 32.393 31.823 -0.179 0.000 0.999 206 V HN 0.428 nan 8.190 nan 0.000 0.447 207 S N 4.740 120.351 115.700 -0.149 0.000 3.617 207 S HA 0.611 5.081 4.470 -0.000 0.000 0.220 207 S C 0.237 174.773 174.600 -0.106 0.000 1.040 207 S CA -0.850 57.287 58.200 -0.105 0.000 1.454 207 S CB 0.492 63.632 63.200 -0.100 0.000 1.045 207 S HN 0.795 nan 8.310 nan 0.000 0.658 208 L N 2.864 124.032 121.223 -0.092 0.000 2.615 208 L HA 0.135 4.475 4.340 -0.000 0.000 0.271 208 L C -0.268 176.537 176.870 -0.108 0.000 1.183 208 L CA -0.037 54.757 54.840 -0.078 0.000 0.933 208 L CB -0.463 41.560 42.059 -0.059 0.000 1.199 208 L HN 0.477 nan 8.230 nan 0.000 0.487 209 L N 5.614 126.786 121.223 -0.085 0.000 2.452 209 L HA 0.227 4.567 4.340 -0.000 0.000 0.267 209 L C -1.725 175.108 176.870 -0.062 0.000 1.188 209 L CA -1.834 52.948 54.840 -0.097 0.000 0.821 209 L CB 0.146 42.180 42.059 -0.042 0.000 1.102 209 L HN 0.401 nan 8.230 nan 0.000 0.470 210 P HA -0.068 nan 4.420 nan 0.000 0.264 210 P C 0.855 178.178 177.300 0.038 0.000 1.183 210 P CA -0.162 62.950 63.100 0.020 0.000 0.763 210 P CB 0.486 32.254 31.700 0.113 0.000 0.807 211 V N 1.601 121.538 119.914 0.039 0.000 2.392 211 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 211 V C 1.941 178.062 176.094 0.046 0.000 1.059 211 V CA 2.057 64.378 62.300 0.035 0.000 1.051 211 V CB -2.041 29.800 31.823 0.031 0.000 0.658 211 V HN 0.509 nan 8.190 nan 0.000 0.455 212 A N -0.090 122.768 122.820 0.063 0.000 2.066 212 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 212 A C 1.539 179.167 177.584 0.073 0.000 1.157 212 A CA 1.096 53.172 52.037 0.065 0.000 0.670 212 A CB -0.435 18.610 19.000 0.075 0.000 0.804 212 A HN 0.670 nan 8.150 nan 0.000 0.453 213 M N 0.877 120.528 119.600 0.085 0.000 2.248 213 M HA 0.337 4.817 4.480 -0.000 0.000 0.345 213 M C 0.706 177.053 176.300 0.079 0.000 1.243 213 M CA 0.106 55.464 55.300 0.098 0.000 1.090 213 M CB 0.455 33.122 32.600 0.111 0.000 1.683 213 M HN 0.287 nan 8.290 nan 0.000 0.450 214 G N 2.547 111.395 108.800 0.080 0.000 2.544 214 G HA2 0.045 4.005 3.960 -0.000 0.000 0.242 214 G HA3 0.045 4.005 3.960 -0.000 0.000 0.242 214 G C 0.335 175.274 174.900 0.064 0.000 1.247 214 G CA -0.413 44.724 45.100 0.062 0.000 0.840 214 G HN 0.935 nan 8.290 nan 0.000 0.578 215 E N 0.191 120.420 120.200 0.048 0.000 2.153 215 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 215 E C 2.097 178.725 176.600 0.046 0.000 0.988 215 E CA 1.803 58.230 56.400 0.045 0.000 0.811 215 E CB -0.109 29.610 29.700 0.031 0.000 0.746 215 E HN 0.758 nan 8.360 nan 0.000 0.466 216 E N 0.299 120.523 120.200 0.041 0.000 2.031 216 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 216 E C 2.076 178.700 176.600 0.040 0.000 0.994 216 E CA 1.437 57.855 56.400 0.031 0.000 0.800 216 E CB -0.249 29.465 29.700 0.022 0.000 0.752 216 E HN 0.422 nan 8.360 nan 0.000 0.447 217 E N 0.433 120.672 120.200 0.064 0.000 2.110 217 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 217 E C 2.034 178.741 176.600 0.178 0.000 0.988 217 E CA 1.109 57.565 56.400 0.094 0.000 0.804 217 E CB 0.102 29.889 29.700 0.145 0.000 0.745 217 E HN 0.162 nan 8.360 nan 0.000 0.458 218 K N 0.439 120.941 120.400 0.169 0.000 2.044 218 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 218 K C 1.884 178.576 176.600 0.153 0.000 1.049 218 K CA 1.787 58.179 56.287 0.176 0.000 0.927 218 K CB -0.119 32.441 32.500 0.101 0.000 0.713 218 K HN 0.200 nan 8.250 nan 0.000 0.443 219 D N 0.580 121.033 120.400 0.088 0.000 2.178 219 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 219 D C 1.723 178.045 176.300 0.037 0.000 0.974 219 D CA 1.065 55.099 54.000 0.056 0.000 0.841 219 D CB 0.016 40.834 40.800 0.030 0.000 0.953 219 D HN 0.220 nan 8.370 nan 0.000 0.478 220 K N -0.145 120.256 120.400 0.001 0.000 2.032 220 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 220 K C 2.235 178.765 176.600 -0.117 0.000 1.048 220 K CA 1.199 57.423 56.287 -0.105 0.000 0.927 220 K CB -0.266 32.105 32.500 -0.216 0.000 0.712 220 K HN 0.244 nan 8.250 nan 0.000 0.441 221 W N 1.169 122.465 121.300 -0.008 0.000 2.381 221 W HA -0.085 4.574 4.660 -0.001 0.000 0.301 221 W C 2.447 178.955 176.519 -0.019 0.000 1.205 221 W CA 0.714 58.050 57.345 -0.015 0.000 1.285 221 W CB -0.081 29.368 29.460 -0.018 0.000 1.133 221 W HN 0.022 nan 8.180 nan 0.000 0.521 222 R N 0.093 120.722 120.500 0.215 0.000 2.091 222 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 222 R C 2.091 178.433 176.300 0.070 0.000 1.136 222 R CA 1.495 57.665 56.100 0.116 0.000 0.959 222 R CB -0.490 29.856 30.300 0.077 0.000 0.856 222 R HN 0.150 nan 8.270 nan 0.000 0.437 223 R N 0.567 121.091 120.500 0.041 0.000 2.237 223 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 223 R C 1.666 177.966 176.300 0.000 0.000 1.080 223 R CA 1.042 57.147 56.100 0.008 0.000 0.995 223 R CB 0.048 30.337 30.300 -0.017 0.000 0.875 223 R HN 0.205 nan 8.270 nan 0.000 0.462 224 K N 0.000 120.411 120.400 0.017 0.000 2.365 224 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 224 K C 0.261 176.878 176.600 0.027 0.000 1.042 224 K CA 0.281 56.573 56.287 0.009 0.000 0.987 224 K CB 0.502 33.018 32.500 0.027 0.000 0.779 224 K HN -0.088 nan 8.250 nan 0.000 0.484 225 V N 3.328 123.270 119.914 0.046 0.000 2.439 225 V HA 0.029 4.149 4.120 -0.000 0.000 0.271 225 V C -1.690 174.411 176.094 0.012 0.000 1.040 225 V CA -1.146 61.176 62.300 0.036 0.000 1.002 225 V CB 1.012 32.860 31.823 0.041 0.000 1.000 225 V HN 0.031 nan 8.190 nan 0.000 0.477 226 P HA -0.100 nan 4.420 nan 0.000 0.215 226 P C 0.576 177.873 177.300 -0.004 0.000 1.153 226 P CA 0.605 63.701 63.100 -0.007 0.000 0.853 226 P CB 0.180 31.874 31.700 -0.010 0.000 0.788 227 L N -0.086 121.135 121.223 -0.003 0.000 2.375 227 L HA 0.408 4.748 4.340 -0.000 0.000 0.276 227 L C 1.158 178.027 176.870 -0.002 0.000 1.162 227 L CA 0.358 55.196 54.840 -0.004 0.000 0.991 227 L CB -1.321 40.734 42.059 -0.007 0.000 1.315 227 L HN 0.285 nan 8.230 nan 0.000 0.431 228 G N 2.664 111.463 108.800 -0.001 0.000 2.157 228 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 228 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 228 G C 0.506 175.409 174.900 0.004 0.000 0.979 228 G CA -0.037 45.064 45.100 0.000 0.000 0.650 228 G HN 0.581 nan 8.290 nan 0.000 0.529 229 R N -1.394 119.110 120.500 0.007 0.000 3.322 229 R HA -0.222 4.118 4.340 -0.000 0.000 0.253 229 R C 0.633 176.945 176.300 0.020 0.000 0.987 229 R CA 2.061 58.170 56.100 0.014 0.000 0.666 229 R CB -2.733 27.572 30.300 0.008 0.000 1.072 229 R HN 1.462 nan 8.270 nan 0.000 0.447 230 R N -0.955 119.558 120.500 0.020 0.000 2.739 230 R HA 0.444 4.784 4.340 -0.000 0.000 0.271 230 R C -0.250 176.060 176.300 0.016 0.000 1.010 230 R CA -1.181 54.931 56.100 0.019 0.000 0.897 230 R CB 1.656 31.962 30.300 0.009 0.000 1.236 230 R HN 0.093 nan 8.270 nan 0.000 0.466 231 E N 1.869 122.075 120.200 0.011 0.000 2.371 231 E HA 0.344 4.694 4.350 -0.000 0.000 0.257 231 E C -0.551 176.038 176.600 -0.017 0.000 1.134 231 E CA -0.508 55.887 56.400 -0.008 0.000 0.919 231 E CB 1.034 30.722 29.700 -0.021 0.000 1.025 231 E HN 0.654 nan 8.360 nan 0.000 0.438 232 A N 2.001 124.802 122.820 -0.030 0.000 2.450 232 A HA 0.251 4.571 4.320 -0.000 0.000 0.255 232 A C 0.569 178.135 177.584 -0.030 0.000 1.096 232 A CA 0.021 52.040 52.037 -0.030 0.000 0.778 232 A CB -0.105 18.872 19.000 -0.038 0.000 1.031 232 A HN 0.715 nan 8.150 nan 0.000 0.494 233 S N 2.061 117.747 115.700 -0.022 0.000 2.584 233 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 233 S C 1.340 175.926 174.600 -0.024 0.000 1.346 233 S CA -0.095 58.093 58.200 -0.020 0.000 1.018 233 S CB 0.930 64.122 63.200 -0.013 0.000 0.899 233 S HN 1.651 nan 8.310 nan 0.000 0.542 234 A N 1.417 124.224 122.820 -0.023 0.000 1.978 234 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 234 A C 1.990 179.565 177.584 -0.015 0.000 1.170 234 A CA 1.838 53.862 52.037 -0.022 0.000 0.636 234 A CB -1.071 17.918 19.000 -0.018 0.000 0.810 234 A HN 0.918 nan 8.150 nan 0.000 0.448 235 E N -0.132 120.062 120.200 -0.010 0.000 2.150 235 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 235 E C 2.172 178.770 176.600 -0.004 0.000 0.985 235 E CA 1.337 57.735 56.400 -0.004 0.000 0.814 235 E CB -0.256 29.444 29.700 -0.000 0.000 0.752 235 E HN 0.762 nan 8.360 nan 0.000 0.466 236 Q N -0.113 119.681 119.800 -0.010 0.000 2.084 236 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 236 Q C 1.886 177.878 176.000 -0.012 0.000 0.978 236 Q CA 0.933 56.728 55.803 -0.012 0.000 0.844 236 Q CB -0.046 28.682 28.738 -0.017 0.000 0.898 236 Q HN 0.278 nan 8.270 nan 0.000 0.426 237 I N 0.679 121.239 120.570 -0.017 0.000 2.179 237 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 237 I C 2.361 178.473 176.117 -0.007 0.000 1.088 237 I CA 1.339 62.629 61.300 -0.017 0.000 1.357 237 I CB -1.701 36.282 38.000 -0.028 0.000 1.051 237 I HN 0.116 nan 8.210 nan 0.000 0.409 238 A N 0.685 123.501 122.820 -0.006 0.000 1.940 238 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 238 A C 1.999 179.592 177.584 0.015 0.000 1.176 238 A CA 1.957 53.994 52.037 -0.000 0.000 0.631 238 A CB -0.677 18.324 19.000 0.001 0.000 0.814 238 A HN 0.368 nan 8.150 nan 0.000 0.446 239 D N 0.085 120.497 120.400 0.019 0.000 2.133 239 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 239 D C 2.189 178.528 176.300 0.066 0.000 0.997 239 D CA 1.658 55.679 54.000 0.035 0.000 0.840 239 D CB -0.374 40.436 40.800 0.016 0.000 0.947 239 D HN 0.459 nan 8.370 nan 0.000 0.452 240 A N 0.403 123.255 122.820 0.053 0.000 1.968 240 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 240 A C 2.534 180.192 177.584 0.122 0.000 1.169 240 A CA 0.865 52.960 52.037 0.096 0.000 0.638 240 A CB -0.512 18.518 19.000 0.050 0.000 0.812 240 A HN 0.138 nan 8.150 nan 0.000 0.446 241 V N 0.687 120.633 119.914 0.053 0.000 2.295 241 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 241 V C 2.430 178.531 176.094 0.011 0.000 1.049 241 V CA 1.728 64.036 62.300 0.013 0.000 1.024 241 V CB -0.700 31.107 31.823 -0.027 0.000 0.648 241 V HN 0.501 nan 8.190 nan 0.000 0.447 242 I N -0.211 120.380 120.570 0.034 0.000 2.194 242 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 242 I C 2.384 178.553 176.117 0.086 0.000 1.093 242 I CA 2.007 63.335 61.300 0.047 0.000 1.355 242 I CB -1.213 36.828 38.000 0.068 0.000 1.046 242 I HN 0.401 nan 8.210 nan 0.000 0.413 243 F N 1.690 121.641 119.950 0.001 0.000 2.095 243 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 243 F C 2.394 178.200 175.800 0.010 0.000 1.104 243 F CA 1.648 59.653 58.000 0.008 0.000 1.232 243 F CB -0.574 38.429 39.000 0.004 0.000 0.987 243 F HN -0.077 nan 8.300 nan 0.000 0.475 244 L N 0.195 121.306 121.223 -0.186 0.000 2.131 244 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 244 L C 2.397 179.133 176.870 -0.222 0.000 1.092 244 L CA 1.308 55.983 54.840 -0.275 0.000 0.759 244 L CB -0.722 41.294 42.059 -0.071 0.000 0.903 244 L HN 0.305 nan 8.230 nan 0.000 0.435 245 V N -3.684 116.150 119.914 -0.134 0.000 3.461 245 V HA 0.065 4.185 4.120 -0.000 0.000 0.267 245 V C 1.357 177.429 176.094 -0.037 0.000 1.186 245 V CA 0.253 62.506 62.300 -0.079 0.000 1.154 245 V CB -0.658 31.116 31.823 -0.082 0.000 0.802 245 V HN 0.391 nan 8.190 nan 0.000 0.474 246 S N 0.602 116.244 115.700 -0.096 0.000 2.645 246 S HA 0.545 5.015 4.470 -0.000 0.000 0.266 246 S C 1.447 175.997 174.600 -0.083 0.000 1.258 246 S CA 0.179 58.348 58.200 -0.052 0.000 0.990 246 S CB 0.996 64.176 63.200 -0.034 0.000 0.967 246 S HN 0.596 nan 8.310 nan 0.000 0.556 247 G N 0.273 109.054 108.800 -0.033 0.000 2.509 247 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 247 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 247 G C 1.186 176.066 174.900 -0.032 0.000 1.124 247 G CA 0.484 45.569 45.100 -0.025 0.000 0.776 247 G HN 0.693 nan 8.290 nan 0.000 0.547 248 S N 0.195 115.868 115.700 -0.046 0.000 2.515 248 S HA 0.217 4.687 4.470 -0.000 0.000 0.231 248 S C 1.877 176.400 174.600 -0.128 0.000 0.987 248 S CA 0.656 58.853 58.200 -0.006 0.000 0.936 248 S CB 0.135 63.425 63.200 0.150 0.000 0.766 248 S HN 0.534 nan 8.310 nan 0.000 0.528 249 A N 0.297 122.932 122.820 -0.309 0.000 2.594 249 A HA 0.330 4.650 4.320 -0.000 0.000 0.287 249 A C 1.297 178.805 177.584 -0.128 0.000 1.227 249 A CA -0.389 51.429 52.037 -0.365 0.000 0.952 249 A CB 0.004 18.558 19.000 -0.743 0.000 1.161 249 A HN 0.324 nan 8.150 nan 0.000 0.524 250 Q N -1.534 118.242 119.800 -0.040 0.000 2.364 250 Q HA -0.128 4.212 4.340 -0.000 0.000 0.207 250 Q C 0.825 176.882 176.000 0.095 0.000 0.970 250 Q CA 1.201 57.016 55.803 0.020 0.000 0.888 250 Q CB -0.108 28.651 28.738 0.034 0.000 0.951 250 Q HN 0.838 nan 8.270 nan 0.000 0.469 251 Y N -0.183 120.101 120.300 -0.026 0.000 2.458 251 Y HA 0.250 4.800 4.550 0.000 0.000 0.256 251 Y C 0.009 175.905 175.900 -0.006 0.000 1.159 251 Y CA -0.305 57.791 58.100 -0.008 0.000 1.261 251 Y CB 0.729 39.191 38.460 0.004 0.000 1.119 251 Y HN -0.120 nan 8.280 nan 0.000 0.524 252 I N 1.028 121.610 120.570 0.019 0.000 2.304 252 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 252 I C 0.046 176.124 176.117 -0.066 0.000 1.018 252 I CA -0.113 61.179 61.300 -0.014 0.000 1.260 252 I CB 1.215 39.221 38.000 0.010 0.000 1.390 252 I HN -0.065 nan 8.210 nan 0.000 0.475 253 T N 3.515 118.021 114.554 -0.081 0.000 2.982 253 T HA 0.535 4.885 4.350 -0.000 0.000 0.321 253 T C 0.380 175.049 174.700 -0.052 0.000 1.229 253 T CA 0.335 62.393 62.100 -0.070 0.000 1.044 253 T CB 1.508 70.326 68.868 -0.084 0.000 1.184 253 T HN 0.945 nan 8.240 nan 0.000 0.477 254 G N 2.317 111.095 108.800 -0.036 0.000 2.148 254 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 254 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 254 G C 0.136 175.027 174.900 -0.015 0.000 0.981 254 G CA 0.441 45.527 45.100 -0.025 0.000 0.670 254 G HN 0.966 nan 8.290 nan 0.000 0.528 255 S N -0.439 115.256 115.700 -0.009 0.000 2.565 255 S HA 0.769 5.239 4.470 -0.000 0.000 0.290 255 S C 0.116 174.719 174.600 0.005 0.000 1.150 255 S CA -0.435 57.769 58.200 0.007 0.000 1.058 255 S CB 1.715 64.933 63.200 0.030 0.000 1.032 255 S HN 0.382 nan 8.310 nan 0.000 0.510 256 I N 2.639 123.212 120.570 0.005 0.000 2.410 256 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 256 I C -0.864 175.257 176.117 0.007 0.000 1.009 256 I CA -0.355 60.943 61.300 -0.003 0.000 1.111 256 I CB 1.247 39.234 38.000 -0.023 0.000 1.262 256 I HN 0.448 nan 8.210 nan 0.000 0.443 257 I N 6.673 127.253 120.570 0.016 0.000 2.312 257 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 257 I C 0.297 176.413 176.117 -0.002 0.000 1.031 257 I CA -0.598 60.713 61.300 0.019 0.000 1.293 257 I CB 0.589 38.618 38.000 0.048 0.000 1.403 257 I HN 0.434 nan 8.210 nan 0.000 0.484 258 K N 5.291 125.685 120.400 -0.010 0.000 2.368 258 K HA 0.315 4.635 4.320 -0.000 0.000 0.282 258 K C -0.636 175.951 176.600 -0.021 0.000 1.035 258 K CA -0.173 56.103 56.287 -0.019 0.000 0.973 258 K CB 1.248 33.738 32.500 -0.017 0.000 0.957 258 K HN 0.362 nan 8.250 nan 0.000 0.474 259 V N 4.331 124.230 119.914 -0.026 0.000 2.313 259 V HA 0.060 4.180 4.120 -0.000 0.000 0.262 259 V C -0.270 175.805 176.094 -0.033 0.000 1.011 259 V CA -0.488 61.795 62.300 -0.028 0.000 0.858 259 V CB 0.504 32.310 31.823 -0.027 0.000 1.104 259 V HN 0.901 nan 8.190 nan 0.000 0.456 260 D N 1.531 121.915 120.400 -0.027 0.000 2.538 260 D HA 0.145 4.785 4.640 -0.000 0.000 0.241 260 D C 1.320 177.611 176.300 -0.014 0.000 1.297 260 D CA 0.403 54.388 54.000 -0.026 0.000 0.804 260 D CB 0.616 41.402 40.800 -0.024 0.000 1.122 260 D HN 0.631 nan 8.370 nan 0.000 0.519 261 G N 0.591 109.382 108.800 -0.014 0.000 2.233 261 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.270 261 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.270 261 G C 1.287 176.185 174.900 -0.004 0.000 1.011 261 G CA 0.907 46.002 45.100 -0.009 0.000 0.762 261 G HN 1.474 nan 8.290 nan 0.000 0.511 262 G N -1.813 106.985 108.800 -0.004 0.000 2.176 262 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.253 262 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.253 262 G C 1.194 176.098 174.900 0.007 0.000 0.979 262 G CA 1.055 46.155 45.100 -0.000 0.000 0.641 262 G HN 1.567 nan 8.290 nan 0.000 0.530 263 L N 2.319 123.551 121.223 0.015 0.000 2.043 263 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 263 L C 2.952 179.845 176.870 0.039 0.000 1.075 263 L CA 3.428 58.289 54.840 0.036 0.000 0.752 263 L CB -0.663 41.429 42.059 0.054 0.000 0.891 263 L HN 0.850 nan 8.230 nan 0.000 0.432 264 S N -1.358 114.359 115.700 0.028 0.000 2.469 264 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 264 S C 1.814 176.434 174.600 0.033 0.000 0.998 264 S CA 1.301 59.520 58.200 0.032 0.000 0.957 264 S CB -0.870 62.341 63.200 0.018 0.000 0.764 264 S HN 0.555 nan 8.310 nan 0.000 0.514 265 L N 1.155 122.392 121.223 0.023 0.000 2.509 265 L HA 0.245 4.585 4.340 -0.000 0.000 0.222 265 L C 0.134 177.015 176.870 0.017 0.000 1.123 265 L CA -0.123 54.731 54.840 0.023 0.000 0.856 265 L CB -0.183 41.885 42.059 0.014 0.000 0.985 265 L HN 0.173 nan 8.230 nan 0.000 0.456 266 V N 0.802 120.715 119.914 -0.001 0.000 2.432 266 V HA 0.056 4.176 4.120 -0.000 0.000 0.271 266 V C 0.186 176.259 176.094 -0.036 0.000 1.046 266 V CA -0.768 61.491 62.300 -0.068 0.000 0.945 266 V CB 0.353 32.131 31.823 -0.074 0.000 0.992 266 V HN 0.365 nan 8.190 nan 0.000 0.471 267 H N 3.590 122.672 119.070 0.020 0.000 2.603 267 H HA 0.702 5.258 4.556 0.000 0.000 0.370 267 H C 0.462 175.797 175.328 0.013 0.000 1.225 267 H CA -0.009 56.050 56.048 0.018 0.000 1.410 267 H CB 0.354 30.124 29.762 0.014 0.000 1.495 267 H HN 0.750 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.966 122.820 0.243 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.126 52.037 0.149 0.000 0.836 268 A CB 0.000 19.061 19.000 0.101 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486