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 3jq8_1_D 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 AMVDQPXMAF 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 0.000 176.541 176.600 -0.098 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 A N 3.283 126.032 122.820 -0.119 0.000 2.425 3 A HA 0.488 4.808 4.320 0.000 0.000 0.249 3 A C -2.203 175.250 177.584 -0.219 0.000 1.084 3 A CA -0.777 51.144 52.037 -0.192 0.000 0.781 3 A CB -0.102 18.778 19.000 -0.200 0.000 1.019 3 A HN 0.315 nan 8.150 nan 0.000 0.490 4 P HA 0.445 nan 4.420 nan 0.000 0.274 4 P C -0.631 176.545 177.300 -0.206 0.000 1.256 4 P CA -0.103 62.820 63.100 -0.294 0.000 0.795 4 P CB 1.099 32.496 31.700 -0.504 0.000 1.038 5 A N 0.181 122.980 122.820 -0.035 0.000 2.371 5 A HA 0.737 5.057 4.320 0.000 0.000 0.311 5 A C -0.930 176.757 177.584 0.172 0.000 1.068 5 A CA -0.638 51.399 52.037 -0.001 0.000 0.744 5 A CB 1.417 20.398 19.000 -0.032 0.000 1.239 5 A HN 0.608 nan 8.150 nan 0.000 0.435 6 A N 1.214 124.123 122.820 0.149 0.000 2.401 6 A HA 0.727 5.047 4.320 0.000 0.000 0.310 6 A C -1.042 176.604 177.584 0.104 0.000 1.075 6 A CA -0.494 51.602 52.037 0.098 0.000 0.746 6 A CB 1.486 20.439 19.000 -0.079 0.000 1.277 6 A HN 1.189 nan 8.150 nan 0.000 0.425 7 V N 2.364 122.334 119.914 0.094 0.000 2.370 7 V HA 0.448 4.568 4.120 0.000 0.000 0.283 7 V C -0.496 175.620 176.094 0.036 0.000 1.023 7 V CA -0.353 62.006 62.300 0.098 0.000 0.857 7 V CB 1.384 33.276 31.823 0.116 0.000 0.985 7 V HN 0.637 nan 8.190 nan 0.000 0.443 8 V N 4.365 124.316 119.914 0.061 0.000 2.409 8 V HA 0.434 4.554 4.120 0.000 0.000 0.291 8 V C 0.406 176.564 176.094 0.106 0.000 1.020 8 V CA -0.615 61.712 62.300 0.045 0.000 0.848 8 V CB 2.006 33.849 31.823 0.033 0.000 0.990 8 V HN 0.973 nan 8.190 nan 0.000 0.430 9 T N 0.683 115.276 114.554 0.065 0.000 2.856 9 T HA 0.542 4.892 4.350 0.000 0.000 0.292 9 T C 0.972 175.809 174.700 0.229 0.000 0.980 9 T CA 0.309 62.484 62.100 0.125 0.000 1.091 9 T CB 1.283 70.077 68.868 -0.124 0.000 0.936 9 T HN 1.917 nan 8.240 nan 0.000 0.503 10 G N 1.451 110.513 108.800 0.437 0.000 2.314 10 G HA2 -0.014 3.946 3.960 0.000 0.000 0.292 10 G HA3 -0.014 3.946 3.960 0.000 0.000 0.292 10 G C 0.637 175.629 174.900 0.152 0.000 1.059 10 G CA -0.070 45.179 45.100 0.248 0.000 0.982 10 G HN 1.524 nan 8.290 nan 0.000 0.505 11 A N -0.955 121.957 122.820 0.153 0.000 2.308 11 A HA 0.718 5.039 4.320 0.000 0.000 0.217 11 A C 2.348 179.966 177.584 0.058 0.000 1.216 11 A CA 1.291 53.384 52.037 0.093 0.000 0.864 11 A CB -0.073 18.986 19.000 0.098 0.000 0.902 11 A HN 1.749 nan 8.150 nan 0.000 0.499 12 A N -0.181 122.674 122.820 0.059 0.000 2.014 12 A HA 0.158 4.478 4.320 0.000 0.000 0.218 12 A C 1.028 178.610 177.584 -0.002 0.000 1.163 12 A CA 1.007 53.047 52.037 0.004 0.000 0.652 12 A CB 0.046 19.035 19.000 -0.018 0.000 0.808 12 A HN 0.409 nan 8.150 nan 0.000 0.449 13 K N -2.102 118.308 120.400 0.018 0.000 2.512 13 K HA 0.569 4.889 4.320 0.000 0.000 0.263 13 K C 0.016 176.621 176.600 0.009 0.000 0.966 13 K CA -0.932 55.360 56.287 0.009 0.000 0.851 13 K CB 2.253 34.761 32.500 0.013 0.000 1.395 13 K HN 0.296 nan 8.250 nan 0.000 0.440 14 R N -0.163 120.336 120.500 -0.001 0.000 3.923 14 R HA -0.331 4.009 4.340 0.000 0.000 0.400 14 R C 1.451 177.745 176.300 -0.009 0.000 0.241 14 R CA 1.610 57.704 56.100 -0.009 0.000 1.284 14 R CB -1.541 28.750 30.300 -0.014 0.000 1.006 14 R HN 0.616 nan 8.270 nan 0.000 0.559 15 I N 0.651 121.212 120.570 -0.015 0.000 2.208 15 I HA -0.227 3.943 4.170 0.000 0.000 0.245 15 I C 2.568 178.681 176.117 -0.006 0.000 1.097 15 I CA 1.943 63.233 61.300 -0.016 0.000 1.363 15 I CB -0.702 37.282 38.000 -0.028 0.000 1.051 15 I HN 0.761 nan 8.210 nan 0.000 0.413 16 G N 0.502 109.307 108.800 0.007 0.000 2.476 16 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 16 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 16 G C 1.781 176.691 174.900 0.016 0.000 1.164 16 G CA 0.886 45.998 45.100 0.020 0.000 0.768 16 G HN 0.296 nan 8.290 nan 0.000 0.560 17 R N 0.554 121.062 120.500 0.013 0.000 2.081 17 R HA 0.016 4.356 4.340 0.000 0.000 0.235 17 R C 2.883 179.183 176.300 0.000 0.000 1.131 17 R CA 1.462 57.565 56.100 0.005 0.000 0.960 17 R CB -0.401 29.898 30.300 -0.002 0.000 0.856 17 R HN 0.299 nan 8.270 nan 0.000 0.436 18 A N 1.042 123.861 122.820 -0.002 0.000 1.933 18 A HA -0.135 4.185 4.320 0.000 0.000 0.218 18 A C 2.130 179.712 177.584 -0.004 0.000 1.175 18 A CA 1.376 53.411 52.037 -0.003 0.000 0.628 18 A CB -0.445 18.551 19.000 -0.006 0.000 0.814 18 A HN 0.358 nan 8.150 nan 0.000 0.444 19 I N -0.328 120.235 120.570 -0.010 0.000 2.202 19 I HA -0.255 3.915 4.170 0.000 0.000 0.242 19 I C 2.986 179.087 176.117 -0.027 0.000 1.091 19 I CA 1.062 62.347 61.300 -0.025 0.000 1.368 19 I CB -0.429 37.551 38.000 -0.034 0.000 1.058 19 I HN 0.341 nan 8.210 nan 0.000 0.410 20 A N 0.471 123.285 122.820 -0.010 0.000 1.902 20 A HA -0.152 4.168 4.320 0.000 0.000 0.217 20 A C 2.452 180.055 177.584 0.031 0.000 1.181 20 A CA 1.767 53.806 52.037 0.004 0.000 0.623 20 A CB -0.974 18.036 19.000 0.016 0.000 0.818 20 A HN 0.246 nan 8.150 nan 0.000 0.443 21 V N 0.176 120.105 119.914 0.025 0.000 2.358 21 V HA -0.240 3.880 4.120 0.000 0.000 0.246 21 V C 2.469 178.611 176.094 0.079 0.000 1.047 21 V CA 2.247 64.577 62.300 0.050 0.000 1.035 21 V CB -0.553 31.285 31.823 0.024 0.000 0.658 21 V HN 0.517 nan 8.190 nan 0.000 0.452 22 K N -0.396 120.028 120.400 0.040 0.000 2.103 22 K HA -0.036 4.285 4.320 0.000 0.000 0.204 22 K C 2.114 178.737 176.600 0.038 0.000 1.052 22 K CA 1.071 57.379 56.287 0.035 0.000 0.945 22 K CB -0.242 32.266 32.500 0.014 0.000 0.722 22 K HN 0.367 nan 8.250 nan 0.000 0.443 23 L N 0.292 121.513 121.223 -0.005 0.000 2.017 23 L HA -0.221 4.119 4.340 0.000 0.000 0.208 23 L C 2.766 179.728 176.870 0.153 0.000 1.073 23 L CA 1.348 56.155 54.840 -0.055 0.000 0.745 23 L CB -0.682 41.214 42.059 -0.272 0.000 0.894 23 L HN 0.366 nan 8.230 nan 0.000 0.432 24 H N 0.399 119.497 119.070 0.047 0.000 2.352 24 H HA -0.189 4.367 4.556 0.000 0.000 0.299 24 H C 2.149 177.508 175.328 0.051 0.000 1.097 24 H CA 1.859 57.939 56.048 0.053 0.000 1.311 24 H CB 0.220 29.993 29.762 0.019 0.000 1.377 24 H HN 0.449 nan 8.280 nan 0.000 0.504 25 Q N -0.528 119.328 119.800 0.092 0.000 2.226 25 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 25 Q C 1.925 177.927 176.000 0.003 0.000 0.975 25 Q CA 1.665 57.487 55.803 0.033 0.000 0.866 25 Q CB 0.236 29.013 28.738 0.065 0.000 0.915 25 Q HN 0.423 nan 8.270 nan 0.000 0.440 26 T N -1.454 113.132 114.554 0.054 0.000 3.055 26 T HA 0.084 4.434 4.350 0.000 0.000 0.265 26 T C 1.131 175.836 174.700 0.009 0.000 1.111 26 T CA 0.938 63.083 62.100 0.076 0.000 1.118 26 T CB 0.355 69.337 68.868 0.190 0.000 0.909 26 T HN 0.558 nan 8.240 nan 0.000 0.501 27 G N -0.044 108.725 108.800 -0.051 0.000 2.227 27 G HA2 -0.158 3.802 3.960 0.000 0.000 0.168 27 G HA3 -0.158 3.802 3.960 0.000 0.000 0.168 27 G C -0.145 174.622 174.900 -0.221 0.000 1.006 27 G CA -0.819 44.175 45.100 -0.177 0.000 0.684 27 G HN 0.449 nan 8.290 nan 0.000 0.489 28 Y N 1.428 121.623 120.300 -0.175 0.000 2.336 28 Y HA 0.575 5.125 4.550 0.000 0.000 0.331 28 Y C 1.490 177.263 175.900 -0.211 0.000 1.211 28 Y CA 0.014 58.015 58.100 -0.164 0.000 1.346 28 Y CB 0.563 38.965 38.460 -0.096 0.000 1.271 28 Y HN 0.094 nan 8.280 nan 0.000 0.538 29 R N 1.792 122.174 120.500 -0.197 0.000 2.404 29 R HA 0.597 4.937 4.340 0.000 0.000 0.291 29 R C -1.130 174.916 176.300 -0.423 0.000 1.025 29 R CA -0.893 54.899 56.100 -0.512 0.000 0.991 29 R CB 1.059 30.614 30.300 -1.241 0.000 1.053 29 R HN 0.502 nan 8.270 nan 0.000 0.479 30 V N -0.802 118.982 119.914 -0.217 0.000 2.735 30 V HA 0.542 4.662 4.120 0.000 0.000 0.310 30 V C -0.306 175.970 176.094 0.303 0.000 1.061 30 V CA -1.020 61.319 62.300 0.064 0.000 0.913 30 V CB 2.058 33.933 31.823 0.087 0.000 1.005 30 V HN 0.393 nan 8.190 nan 0.000 0.428 31 V N 5.413 125.507 119.914 0.299 0.000 2.350 31 V HA 0.398 4.518 4.120 0.000 0.000 0.276 31 V C 0.050 176.268 176.094 0.206 0.000 1.028 31 V CA -0.391 62.080 62.300 0.286 0.000 0.860 31 V CB 1.216 33.196 31.823 0.261 0.000 0.990 31 V HN 0.720 nan 8.190 nan 0.000 0.453 32 I N 5.470 126.157 120.570 0.195 0.000 2.278 32 I HA 0.214 4.384 4.170 0.000 0.000 0.296 32 I C 0.565 176.839 176.117 0.262 0.000 1.121 32 I CA 0.083 61.492 61.300 0.182 0.000 1.267 32 I CB -0.296 37.776 38.000 0.119 0.000 1.447 32 I HN 0.673 nan 8.210 nan 0.000 0.509 33 H N 8.404 127.574 119.070 0.168 0.000 2.551 33 H HA 0.355 4.911 4.556 0.000 0.000 0.358 33 H C -1.430 174.047 175.328 0.248 0.000 1.151 33 H CA 0.039 56.180 56.048 0.155 0.000 1.374 33 H CB 1.340 31.146 29.762 0.073 0.000 1.473 33 H HN 0.552 nan 8.280 nan 0.000 0.574 34 Y N 1.433 121.215 120.300 -0.864 0.000 2.624 34 Y HA 0.236 4.786 4.550 0.000 0.000 0.334 34 Y C -0.120 175.517 175.900 -0.439 0.000 1.155 34 Y CA -0.919 56.883 58.100 -0.496 0.000 1.046 34 Y CB 0.951 39.303 38.460 -0.180 0.000 1.316 34 Y HN 0.699 nan 8.280 nan 0.000 0.457 35 H N 0.569 119.544 119.070 -0.159 0.000 2.356 35 H HA 0.224 4.780 4.556 0.000 0.000 0.306 35 H C 0.208 175.566 175.328 0.049 0.000 1.142 35 H CA 0.563 56.546 56.048 -0.108 0.000 1.673 35 H CB 0.544 30.315 29.762 0.014 0.000 1.505 35 H HN 0.754 nan 8.280 nan 0.000 0.638 36 N N 0.520 119.180 118.700 -0.067 0.000 2.402 36 N HA -0.016 4.724 4.740 0.000 0.000 0.174 36 N C 0.420 175.964 175.510 0.057 0.000 1.027 36 N CA 0.341 53.331 53.050 -0.100 0.000 0.891 36 N CB 0.201 38.612 38.487 -0.128 0.000 1.016 36 N HN 0.040 nan 8.380 nan 0.000 0.439 37 S N 1.400 117.165 115.700 0.108 0.000 4.175 37 S HA 0.268 4.738 4.470 0.000 0.000 0.193 37 S C 1.323 175.830 174.600 -0.156 0.000 1.373 37 S CA -0.280 57.926 58.200 0.010 0.000 0.908 37 S CB -0.005 63.200 63.200 0.009 0.000 1.547 37 S HN 0.327 nan 8.310 nan 0.000 0.440 38 A N 1.956 124.686 122.820 -0.150 0.000 1.898 38 A HA -0.085 4.235 4.320 0.000 0.000 0.216 38 A C 2.118 179.488 177.584 -0.356 0.000 1.181 38 A CA 0.885 52.684 52.037 -0.396 0.000 0.620 38 A CB -0.237 18.733 19.000 -0.050 0.000 0.819 38 A HN 0.587 nan 8.150 nan 0.000 0.442 39 E N -0.341 119.747 120.200 -0.185 0.000 2.051 39 E HA -0.148 4.202 4.350 0.000 0.000 0.192 39 E C 2.334 178.843 176.600 -0.151 0.000 0.991 39 E CA 1.050 57.367 56.400 -0.138 0.000 0.799 39 E CB -0.238 29.413 29.700 -0.082 0.000 0.748 39 E HN 0.587 nan 8.360 nan 0.000 0.449 40 A N 1.156 123.888 122.820 -0.148 0.000 1.969 40 A HA -0.046 4.274 4.320 0.000 0.000 0.218 40 A C 2.291 179.781 177.584 -0.156 0.000 1.169 40 A CA 1.582 53.547 52.037 -0.120 0.000 0.635 40 A CB -0.343 18.608 19.000 -0.081 0.000 0.810 40 A HN 0.290 nan 8.150 nan 0.000 0.445 41 A N -0.662 121.993 122.820 -0.276 0.000 1.897 41 A HA 0.089 4.410 4.320 0.000 0.000 0.215 41 A C 2.191 179.626 177.584 -0.249 0.000 1.181 41 A CA 1.508 53.358 52.037 -0.313 0.000 0.620 41 A CB -0.838 17.759 19.000 -0.673 0.000 0.821 41 A HN 0.325 nan 8.150 nan 0.000 0.443 42 V N 0.251 119.994 119.914 -0.285 0.000 2.343 42 V HA -0.227 3.893 4.120 0.000 0.000 0.247 42 V C 2.802 178.834 176.094 -0.104 0.000 1.051 42 V CA 2.354 64.556 62.300 -0.163 0.000 1.036 42 V CB -0.777 30.959 31.823 -0.145 0.000 0.654 42 V HN 0.565 nan 8.190 nan 0.000 0.451 43 S N 0.097 115.734 115.700 -0.105 0.000 2.370 43 S HA -0.196 4.274 4.470 0.000 0.000 0.226 43 S C 1.867 176.427 174.600 -0.067 0.000 1.033 43 S CA 1.799 59.955 58.200 -0.074 0.000 1.011 43 S CB -0.435 62.724 63.200 -0.068 0.000 0.852 43 S HN 0.451 nan 8.310 nan 0.000 0.457 44 L N 2.100 123.277 121.223 -0.077 0.000 1.994 44 L HA 0.028 4.368 4.340 0.000 0.000 0.208 44 L C 2.398 179.222 176.870 -0.077 0.000 1.071 44 L CA 1.965 56.763 54.840 -0.070 0.000 0.745 44 L CB -1.250 40.771 42.059 -0.062 0.000 0.892 44 L HN 0.230 nan 8.230 nan 0.000 0.431 45 A N -0.594 122.188 122.820 -0.063 0.000 1.892 45 A HA -0.333 3.987 4.320 0.000 0.000 0.218 45 A C 2.109 179.666 177.584 -0.046 0.000 1.188 45 A CA 2.144 54.155 52.037 -0.043 0.000 0.631 45 A CB -1.228 17.766 19.000 -0.009 0.000 0.822 45 A HN 0.626 nan 8.150 nan 0.000 0.447 46 D N -0.700 119.675 120.400 -0.041 0.000 2.104 46 D HA -0.222 4.418 4.640 0.000 0.000 0.194 46 D C 1.958 178.237 176.300 -0.035 0.000 0.994 46 D CA 1.715 55.697 54.000 -0.030 0.000 0.830 46 D CB -0.250 40.532 40.800 -0.030 0.000 0.959 46 D HN 0.646 nan 8.370 nan 0.000 0.452 47 E N -0.389 119.781 120.200 -0.050 0.000 2.058 47 E HA -0.185 4.165 4.350 0.000 0.000 0.194 47 E C 2.307 178.863 176.600 -0.073 0.000 0.997 47 E CA 1.031 57.401 56.400 -0.050 0.000 0.801 47 E CB -0.175 29.494 29.700 -0.051 0.000 0.746 47 E HN 0.385 nan 8.360 nan 0.000 0.450 48 L N 0.775 121.906 121.223 -0.154 0.000 2.093 48 L HA -0.132 4.208 4.340 0.000 0.000 0.208 48 L C 2.330 179.114 176.870 -0.144 0.000 1.085 48 L CA 0.706 55.342 54.840 -0.340 0.000 0.755 48 L CB -0.542 41.101 42.059 -0.694 0.000 0.904 48 L HN 0.149 nan 8.230 nan 0.000 0.435 49 N N 0.501 119.169 118.700 -0.053 0.000 2.309 49 N HA -0.137 4.603 4.740 0.000 0.000 0.182 49 N C 1.745 177.282 175.510 0.045 0.000 1.018 49 N CA 1.040 54.111 53.050 0.034 0.000 0.876 49 N CB -0.035 38.474 38.487 0.036 0.000 0.972 49 N HN 0.374 nan 8.380 nan 0.000 0.434 50 K N 0.741 121.155 120.400 0.024 0.000 2.057 50 K HA -0.130 4.190 4.320 0.000 0.000 0.206 50 K C 1.822 178.450 176.600 0.048 0.000 1.050 50 K CA 0.931 57.235 56.287 0.029 0.000 0.935 50 K CB 0.001 32.509 32.500 0.014 0.000 0.715 50 K HN 0.095 nan 8.250 nan 0.000 0.439 51 E N 0.637 120.879 120.200 0.070 0.000 2.051 51 E HA -0.078 4.272 4.350 0.000 0.000 0.192 51 E C -0.132 176.535 176.600 0.112 0.000 0.991 51 E CA 1.164 57.627 56.400 0.106 0.000 0.799 51 E CB 0.362 30.169 29.700 0.179 0.000 0.748 51 E HN 0.036 nan 8.360 nan 0.000 0.449 52 R N -0.195 120.397 120.500 0.154 0.000 2.515 52 R HA 0.332 4.672 4.340 0.000 0.000 0.291 52 R C -1.190 175.182 176.300 0.119 0.000 1.046 52 R CA -0.458 55.709 56.100 0.113 0.000 0.914 52 R CB 2.139 32.487 30.300 0.081 0.000 1.191 52 R HN -0.062 nan 8.270 nan 0.000 0.435 53 S N 3.031 118.780 115.700 0.080 0.000 2.563 53 S HA -0.039 4.432 4.470 0.000 0.000 0.294 53 S C 0.599 175.263 174.600 0.107 0.000 1.279 53 S CA 0.076 58.323 58.200 0.079 0.000 1.069 53 S CB 0.017 63.251 63.200 0.056 0.000 0.828 53 S HN 0.677 nan 8.310 nan 0.000 0.497 54 N N 1.194 119.966 118.700 0.120 0.000 2.705 54 N HA -0.153 4.587 4.740 0.000 0.000 0.255 54 N C 0.591 176.276 175.510 0.290 0.000 1.008 54 N CA 1.193 54.345 53.050 0.170 0.000 0.742 54 N CB -1.123 37.442 38.487 0.130 0.000 0.906 54 N HN 0.919 nan 8.380 nan 0.000 0.541 55 T N -3.956 110.760 114.554 0.271 0.000 3.084 55 T HA 0.581 4.931 4.350 0.000 0.000 0.270 55 T C 0.332 175.178 174.700 0.242 0.000 1.008 55 T CA 0.335 62.571 62.100 0.227 0.000 0.900 55 T CB 0.868 69.867 68.868 0.218 0.000 1.084 55 T HN 0.468 nan 8.240 nan 0.000 0.538 56 A N 1.206 124.233 122.820 0.344 0.000 2.455 56 A HA 0.810 5.130 4.320 0.000 0.000 0.300 56 A C -0.711 177.047 177.584 0.290 0.000 1.040 56 A CA -0.776 51.444 52.037 0.304 0.000 0.697 56 A CB 1.829 20.868 19.000 0.065 0.000 1.265 56 A HN 0.948 nan 8.150 nan 0.000 0.407 57 V N -0.008 120.075 119.914 0.283 0.000 3.078 57 V HA 0.920 5.040 4.120 0.000 0.000 0.311 57 V C 0.010 176.191 176.094 0.146 0.000 1.138 57 V CA -0.625 61.758 62.300 0.138 0.000 1.007 57 V CB 1.100 32.935 31.823 0.019 0.000 1.045 57 V HN 1.653 nan 8.190 nan 0.000 0.432 58 V N -0.402 119.590 119.914 0.130 0.000 2.716 58 V HA 0.874 4.994 4.120 0.000 0.000 0.304 58 V C -0.017 176.206 176.094 0.216 0.000 1.053 58 V CA -0.403 62.023 62.300 0.210 0.000 0.984 58 V CB 1.181 33.138 31.823 0.222 0.000 1.021 58 V HN 1.549 nan 8.190 nan 0.000 0.467 59 C N 4.416 123.860 119.300 0.240 0.000 2.705 59 C HA 0.453 4.913 4.460 0.000 0.000 0.369 59 C C -0.660 174.221 174.990 -0.183 0.000 1.069 59 C CA -0.283 58.787 59.018 0.088 0.000 1.260 59 C CB 1.041 28.857 27.740 0.127 0.000 1.764 59 C HN 1.119 nan 8.230 nan 0.000 0.469 60 Q N 3.334 122.901 119.800 -0.388 0.000 2.243 60 Q HA 0.746 5.086 4.340 0.000 0.000 0.252 60 Q C -0.664 175.191 176.000 -0.242 0.000 0.909 60 Q CA 0.154 55.504 55.803 -0.755 0.000 0.922 60 Q CB 1.838 30.116 28.738 -0.767 0.000 1.215 60 Q HN 1.099 nan 8.270 nan 0.000 0.427 61 A N 3.703 126.443 122.820 -0.134 0.000 2.512 61 A HA 0.246 4.566 4.320 0.000 0.000 0.294 61 A C -1.390 176.289 177.584 0.158 0.000 1.054 61 A CA -0.787 51.312 52.037 0.102 0.000 0.756 61 A CB 1.139 20.240 19.000 0.168 0.000 1.293 61 A HN 0.691 nan 8.150 nan 0.000 0.395 62 D N 1.890 122.329 120.400 0.064 0.000 2.417 62 D HA 0.302 4.943 4.640 0.000 0.000 0.250 62 D C 0.504 176.741 176.300 -0.105 0.000 1.166 62 D CA 0.203 54.093 54.000 -0.183 0.000 0.881 62 D CB 0.638 41.409 40.800 -0.048 0.000 1.164 62 D HN 0.420 nan 8.370 nan 0.000 0.467 63 L N 2.891 124.026 121.223 -0.148 0.000 2.700 63 L HA 0.123 4.464 4.340 0.000 0.000 0.234 63 L C 0.723 177.560 176.870 -0.055 0.000 1.156 63 L CA -0.162 54.633 54.840 -0.074 0.000 0.946 63 L CB 0.058 42.075 42.059 -0.071 0.000 1.216 63 L HN 0.274 nan 8.230 nan 0.000 0.493 64 T N 0.886 115.397 114.554 -0.071 0.000 2.908 64 T HA -0.073 4.277 4.350 0.000 0.000 0.301 64 T C 0.469 175.167 174.700 -0.004 0.000 1.019 64 T CA 0.062 62.149 62.100 -0.022 0.000 1.152 64 T CB 0.252 69.113 68.868 -0.011 0.000 0.966 64 T HN 0.150 nan 8.240 nan 0.000 0.540 65 N N 2.335 121.040 118.700 0.008 0.000 2.412 65 N HA 0.210 4.950 4.740 0.000 0.000 0.258 65 N C -0.241 175.277 175.510 0.014 0.000 1.236 65 N CA 0.443 53.501 53.050 0.013 0.000 0.882 65 N CB 0.253 38.747 38.487 0.012 0.000 1.066 65 N HN 0.808 nan 8.380 nan 0.000 0.465 66 S N 1.933 117.642 115.700 0.015 0.000 2.656 66 S HA 0.188 4.658 4.470 0.000 0.000 0.265 66 S C 0.653 175.263 174.600 0.016 0.000 1.132 66 S CA -0.657 57.552 58.200 0.015 0.000 0.819 66 S CB 0.053 63.262 63.200 0.015 0.000 1.119 66 S HN 0.606 nan 8.310 nan 0.000 0.476 67 N N 0.649 119.357 118.700 0.014 0.000 2.272 67 N HA -0.141 4.599 4.740 0.000 0.000 0.185 67 N C 1.595 177.113 175.510 0.014 0.000 1.014 67 N CA 2.009 55.067 53.050 0.014 0.000 0.870 67 N CB -0.770 37.723 38.487 0.011 0.000 0.975 67 N HN 1.129 nan 8.380 nan 0.000 0.433 68 V N -2.856 117.066 119.914 0.013 0.000 3.647 68 V HA 0.175 4.295 4.120 0.000 0.000 0.279 68 V C 2.225 178.325 176.094 0.010 0.000 1.314 68 V CA -0.109 62.198 62.300 0.011 0.000 1.125 68 V CB -0.648 31.182 31.823 0.011 0.000 0.907 68 V HN 0.038 nan 8.190 nan 0.000 0.434 69 L N 1.678 122.908 121.223 0.013 0.000 2.012 69 L HA 0.067 4.407 4.340 0.000 0.000 0.210 69 L C -0.025 176.850 176.870 0.009 0.000 1.073 69 L CA 2.536 57.382 54.840 0.011 0.000 0.748 69 L CB -1.555 40.514 42.059 0.016 0.000 0.891 69 L HN 0.274 nan 8.230 nan 0.000 0.431 70 P HA -0.160 nan 4.420 nan 0.000 0.215 70 P C 1.478 178.773 177.300 -0.007 0.000 1.153 70 P CA 2.053 65.157 63.100 0.007 0.000 0.853 70 P CB -0.191 31.520 31.700 0.018 0.000 0.788 71 A N -0.883 121.935 122.820 -0.003 0.000 1.929 71 A HA -0.107 4.213 4.320 0.000 0.000 0.216 71 A C 2.301 179.882 177.584 -0.004 0.000 1.176 71 A CA 1.777 53.810 52.037 -0.006 0.000 0.628 71 A CB -1.383 17.616 19.000 -0.003 0.000 0.816 71 A HN 0.111 nan 8.150 nan 0.000 0.444 72 S N -0.751 114.949 115.700 -0.000 0.000 2.382 72 S HA -0.181 4.289 4.470 0.000 0.000 0.228 72 S C 1.904 176.502 174.600 -0.003 0.000 1.027 72 S CA 1.414 59.616 58.200 0.003 0.000 0.991 72 S CB -0.622 62.582 63.200 0.006 0.000 0.823 72 S HN 0.724 nan 8.310 nan 0.000 0.469 73 C N 1.301 120.591 119.300 -0.016 0.000 2.466 73 C HA 0.013 4.473 4.460 0.000 0.000 0.278 73 C C 2.773 177.756 174.990 -0.012 0.000 1.288 73 C CA 0.775 59.776 59.018 -0.028 0.000 1.722 73 C CB -1.087 26.628 27.740 -0.041 0.000 2.017 73 C HN 0.653 nan 8.230 nan 0.000 0.488 74 E N 1.859 122.050 120.200 -0.016 0.000 2.085 74 E HA -0.246 4.104 4.350 0.000 0.000 0.194 74 E C 1.907 178.511 176.600 0.006 0.000 0.994 74 E CA 2.016 58.407 56.400 -0.014 0.000 0.801 74 E CB -0.326 29.357 29.700 -0.029 0.000 0.743 74 E HN 0.582 nan 8.360 nan 0.000 0.453 75 E N 0.115 120.321 120.200 0.010 0.000 2.150 75 E HA -0.086 4.264 4.350 0.000 0.000 0.193 75 E C 1.971 178.600 176.600 0.048 0.000 0.985 75 E CA 1.272 57.685 56.400 0.023 0.000 0.814 75 E CB -0.356 29.354 29.700 0.017 0.000 0.752 75 E HN 0.493 nan 8.360 nan 0.000 0.466 76 I N 0.332 120.931 120.570 0.048 0.000 2.179 76 I HA -0.262 3.908 4.170 0.000 0.000 0.242 76 I C 1.896 178.078 176.117 0.108 0.000 1.088 76 I CA 0.725 62.068 61.300 0.071 0.000 1.357 76 I CB -0.293 37.723 38.000 0.027 0.000 1.051 76 I HN 0.188 nan 8.210 nan 0.000 0.409 77 I N 0.825 121.464 120.570 0.116 0.000 2.226 77 I HA -0.276 3.894 4.170 0.000 0.000 0.245 77 I C 2.308 178.586 176.117 0.268 0.000 1.100 77 I CA 1.597 63.020 61.300 0.204 0.000 1.374 77 I CB -1.795 36.318 38.000 0.188 0.000 1.057 77 I HN 0.362 nan 8.210 nan 0.000 0.413 78 N N 1.196 119.985 118.700 0.149 0.000 2.149 78 N HA -0.170 4.570 4.740 0.000 0.000 0.188 78 N C 1.806 177.410 175.510 0.157 0.000 1.019 78 N CA 1.765 54.892 53.050 0.128 0.000 0.857 78 N CB -0.030 38.477 38.487 0.035 0.000 0.997 78 N HN 0.149 nan 8.380 nan 0.000 0.426 79 S N -1.074 114.694 115.700 0.114 0.000 2.423 79 S HA -0.102 4.368 4.470 0.000 0.000 0.231 79 S C 2.126 176.749 174.600 0.038 0.000 1.014 79 S CA 0.804 59.041 58.200 0.063 0.000 0.965 79 S CB -0.621 62.612 63.200 0.056 0.000 0.785 79 S HN 0.609 nan 8.310 nan 0.000 0.495 80 C N 0.650 120.024 119.300 0.123 0.000 2.457 80 C HA 0.047 4.507 4.460 0.000 0.000 0.278 80 C C 2.157 177.151 174.990 0.007 0.000 1.309 80 C CA 0.339 59.421 59.018 0.107 0.000 1.735 80 C CB -1.533 26.301 27.740 0.156 0.000 1.992 80 C HN 0.575 nan 8.230 nan 0.000 0.493 81 F N 0.756 120.724 119.950 0.030 0.000 2.163 81 F HA 0.057 4.584 4.527 0.000 0.000 0.297 81 F C 2.598 178.378 175.800 -0.033 0.000 1.094 81 F CA 1.635 59.643 58.000 0.013 0.000 1.290 81 F CB -0.596 38.404 39.000 0.000 0.000 1.017 81 F HN 0.114 nan 8.300 nan 0.000 0.483 82 R N 0.397 120.966 120.500 0.115 0.000 2.080 82 R HA -0.202 4.138 4.340 0.000 0.000 0.236 82 R C 2.302 178.534 176.300 -0.113 0.000 1.137 82 R CA 1.645 57.748 56.100 0.005 0.000 0.943 82 R CB -0.518 29.776 30.300 -0.011 0.000 0.846 82 R HN 0.274 nan 8.270 nan 0.000 0.431 83 A N -0.442 122.202 122.820 -0.294 0.000 1.854 83 A HA -0.048 4.272 4.320 0.000 0.000 0.214 83 A C 1.624 178.849 177.584 -0.598 0.000 1.192 83 A CA 1.137 52.782 52.037 -0.653 0.000 0.611 83 A CB -0.266 17.960 19.000 -1.290 0.000 0.832 83 A HN 0.431 nan 8.150 nan 0.000 0.442 84 F N -1.973 117.972 119.950 -0.008 0.000 2.728 84 F HA 0.401 4.928 4.527 0.000 0.000 0.314 84 F C 1.741 177.498 175.800 -0.072 0.000 1.094 84 F CA 0.357 58.334 58.000 -0.038 0.000 1.217 84 F CB 0.625 39.596 39.000 -0.048 0.000 1.056 84 F HN 0.385 nan 8.300 nan 0.000 0.577 85 G N 1.942 110.766 108.800 0.040 0.000 2.184 85 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 85 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 85 G C 0.224 175.068 174.900 -0.092 0.000 0.975 85 G CA 0.412 45.538 45.100 0.043 0.000 0.642 85 G HN 0.531 nan 8.290 nan 0.000 0.536 86 R N -2.164 118.109 120.500 -0.378 0.000 2.692 86 R HA 0.672 5.012 4.340 0.000 0.000 0.269 86 R C -1.445 174.369 176.300 -0.810 0.000 1.030 86 R CA -0.462 55.266 56.100 -0.620 0.000 0.882 86 R CB 1.044 31.217 30.300 -0.212 0.000 1.250 86 R HN 0.623 nan 8.270 nan 0.000 0.465 87 C N 2.258 121.094 119.300 -0.772 0.000 2.547 87 C HA 0.395 4.856 4.460 0.000 0.000 0.327 87 C C 0.150 175.115 174.990 -0.041 0.000 1.076 87 C CA -0.417 58.420 59.018 -0.301 0.000 1.390 87 C CB 0.385 28.007 27.740 -0.197 0.000 1.918 87 C HN 0.954 nan 8.230 nan 0.000 0.438 88 D N 2.116 122.591 120.400 0.125 0.000 2.277 88 D HA 0.104 4.744 4.640 0.000 0.000 0.209 88 D C 0.308 176.873 176.300 0.442 0.000 0.970 88 D CA 1.020 55.159 54.000 0.231 0.000 0.874 88 D CB 0.836 41.737 40.800 0.168 0.000 0.982 88 D HN 0.397 nan 8.370 nan 0.000 0.504 89 V N 1.541 121.677 119.914 0.370 0.000 2.789 89 V HA 0.355 4.475 4.120 0.000 0.000 0.311 89 V C -1.078 175.011 176.094 -0.008 0.000 1.073 89 V CA -0.915 61.462 62.300 0.129 0.000 0.921 89 V CB 2.927 34.745 31.823 -0.008 0.000 1.009 89 V HN -0.045 nan 8.190 nan 0.000 0.426 90 L N 5.571 126.611 121.223 -0.305 0.000 2.376 90 L HA 0.745 5.085 4.340 0.000 0.000 0.275 90 L C -0.937 175.792 176.870 -0.235 0.000 0.987 90 L CA -0.149 54.511 54.840 -0.300 0.000 0.828 90 L CB 1.930 43.653 42.059 -0.561 0.000 1.249 90 L HN 0.422 nan 8.230 nan 0.000 0.409 91 V N 5.161 124.989 119.914 -0.142 0.000 2.313 91 V HA 0.440 4.560 4.120 0.000 0.000 0.278 91 V C -0.103 175.939 176.094 -0.086 0.000 1.017 91 V CA -0.694 61.539 62.300 -0.112 0.000 0.823 91 V CB 1.073 32.843 31.823 -0.088 0.000 1.010 91 V HN 0.709 nan 8.190 nan 0.000 0.443 92 N N 4.127 122.772 118.700 -0.091 0.000 2.508 92 N HA 0.095 4.835 4.740 0.000 0.000 0.253 92 N C 0.700 176.187 175.510 -0.039 0.000 1.145 92 N CA 0.144 53.153 53.050 -0.069 0.000 0.973 92 N CB 0.922 39.365 38.487 -0.072 0.000 1.305 92 N HN 0.782 nan 8.380 nan 0.000 0.506 93 N N 1.500 120.190 118.700 -0.016 0.000 2.516 93 N HA 0.060 4.801 4.740 0.000 0.000 0.197 93 N C 0.167 175.699 175.510 0.037 0.000 1.064 93 N CA -0.165 52.889 53.050 0.007 0.000 0.866 93 N CB 0.244 38.740 38.487 0.014 0.000 1.255 93 N HN 0.389 nan 8.380 nan 0.000 0.447 94 A N 0.367 123.222 122.820 0.058 0.000 2.567 94 A HA 0.386 4.706 4.320 0.000 0.000 0.240 94 A C 0.038 177.673 177.584 0.084 0.000 1.053 94 A CA 0.491 52.586 52.037 0.097 0.000 0.755 94 A CB -0.198 18.881 19.000 0.132 0.000 0.978 94 A HN 0.310 nan 8.150 nan 0.000 0.507 95 S N 0.992 116.762 115.700 0.117 0.000 2.543 95 S HA 0.624 5.094 4.470 0.000 0.000 0.273 95 S C -0.579 174.140 174.600 0.200 0.000 1.152 95 S CA 0.060 58.351 58.200 0.152 0.000 0.910 95 S CB 1.165 64.470 63.200 0.175 0.000 1.105 95 S HN 1.977 nan 8.310 nan 0.000 0.465 96 A N 3.483 126.433 122.820 0.217 0.000 2.309 96 A HA 0.817 5.137 4.320 0.000 0.000 0.298 96 A C -0.970 176.787 177.584 0.288 0.000 1.165 96 A CA -0.443 51.743 52.037 0.249 0.000 0.821 96 A CB 0.173 19.300 19.000 0.210 0.000 1.102 96 A HN 1.116 nan 8.150 nan 0.000 0.500 97 F N 4.036 124.038 119.950 0.086 0.000 2.745 97 F HA 0.603 5.130 4.527 0.000 0.000 0.343 97 F C -1.327 174.552 175.800 0.131 0.000 1.196 97 F CA -0.479 57.491 58.000 -0.050 0.000 1.021 97 F CB 1.136 40.036 39.000 -0.167 0.000 1.297 97 F HN 0.714 nan 8.300 nan 0.000 0.486 98 Y N 4.078 124.141 120.300 -0.395 0.000 2.641 98 Y HA 0.682 5.232 4.550 0.000 0.000 0.333 98 Y C -3.241 172.077 175.900 -0.969 0.000 1.174 98 Y CA -2.960 54.844 58.100 -0.494 0.000 1.057 98 Y CB 0.565 38.890 38.460 -0.225 0.000 1.322 98 Y HN 0.237 nan 8.280 nan 0.000 0.457 99 P HA 0.217 nan 4.420 nan 0.000 0.275 99 P C -0.440 176.576 177.300 -0.474 0.000 1.228 99 P CA -0.125 62.211 63.100 -1.274 0.000 0.786 99 P CB 1.356 32.547 31.700 -0.850 0.000 0.927 100 T N -0.793 113.522 114.554 -0.399 0.000 3.226 100 T HA 0.421 4.772 4.350 0.000 0.000 0.378 100 T C -2.744 171.887 174.700 -0.116 0.000 1.380 100 T CA -2.304 59.698 62.100 -0.163 0.000 1.396 100 T CB -0.079 68.718 68.868 -0.118 0.000 1.044 100 T HN 0.103 nan 8.240 nan 0.000 0.586 101 P HA 0.221 nan 4.420 nan 0.000 0.268 101 P C 0.988 178.271 177.300 -0.028 0.000 1.204 101 P CA -0.485 62.584 63.100 -0.050 0.000 0.768 101 P CB 0.796 32.473 31.700 -0.038 0.000 0.842 102 L N 1.713 122.928 121.223 -0.014 0.000 2.201 102 L HA -0.033 4.307 4.340 0.000 0.000 0.212 102 L C 1.073 177.939 176.870 -0.006 0.000 1.105 102 L CA 1.023 55.858 54.840 -0.008 0.000 0.775 102 L CB -0.121 41.938 42.059 -0.001 0.000 0.913 102 L HN 0.207 nan 8.230 nan 0.000 0.440 114 K N 2.562 122.925 120.400 -0.061 0.000 2.350 114 K HA 0.447 4.767 4.320 0.000 0.000 0.279 114 K C 0.675 177.268 176.600 -0.012 0.000 1.027 114 K CA 0.364 56.629 56.287 -0.037 0.000 0.969 114 K CB 0.979 33.449 32.500 -0.051 0.000 0.954 114 K HN 0.385 nan 8.250 nan 0.000 0.474 115 T N -1.193 113.361 114.554 -0.000 0.000 2.860 115 T HA 0.003 4.353 4.350 0.000 0.000 0.299 115 T C 1.224 175.936 174.700 0.019 0.000 1.045 115 T CA -0.860 61.243 62.100 0.006 0.000 1.071 115 T CB 1.286 70.158 68.868 0.006 0.000 0.985 115 T HN 0.307 nan 8.240 nan 0.000 0.537 116 V N 1.785 121.709 119.914 0.016 0.000 2.490 116 V HA -0.137 3.983 4.120 0.000 0.000 0.250 116 V C 2.739 178.847 176.094 0.023 0.000 1.061 116 V CA 2.295 64.608 62.300 0.021 0.000 1.064 116 V CB -0.971 30.857 31.823 0.009 0.000 0.670 116 V HN 1.013 nan 8.190 nan 0.000 0.461 117 E N -0.790 119.421 120.200 0.018 0.000 2.150 117 E HA -0.198 4.152 4.350 0.000 0.000 0.193 117 E C 1.969 178.586 176.600 0.028 0.000 0.985 117 E CA 1.859 58.270 56.400 0.017 0.000 0.814 117 E CB -1.011 28.696 29.700 0.011 0.000 0.752 117 E HN 0.597 nan 8.360 nan 0.000 0.466 118 T N 1.675 116.250 114.554 0.036 0.000 2.777 118 T HA -0.130 4.220 4.350 0.000 0.000 0.266 118 T C 1.991 176.745 174.700 0.090 0.000 1.040 118 T CA 1.585 63.717 62.100 0.052 0.000 1.141 118 T CB -0.150 68.743 68.868 0.042 0.000 0.868 118 T HN 0.262 nan 8.240 nan 0.000 0.444 119 Q N 0.391 120.256 119.800 0.109 0.000 2.084 119 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 119 Q C 2.584 178.629 176.000 0.075 0.000 0.978 119 Q CA 1.109 57.016 55.803 0.173 0.000 0.844 119 Q CB -0.521 28.323 28.738 0.178 0.000 0.898 119 Q HN 0.310 nan 8.270 nan 0.000 0.426 120 V N 1.236 121.173 119.914 0.038 0.000 2.252 120 V HA -0.349 3.771 4.120 0.000 0.000 0.249 120 V C 2.328 178.432 176.094 0.017 0.000 1.056 120 V CA 2.050 64.358 62.300 0.012 0.000 1.022 120 V CB -1.084 30.742 31.823 0.006 0.000 0.641 120 V HN 0.458 nan 8.190 nan 0.000 0.445 121 A N -0.706 122.131 122.820 0.030 0.000 1.883 121 A HA -0.273 4.047 4.320 0.000 0.000 0.217 121 A C 2.170 179.776 177.584 0.037 0.000 1.186 121 A CA 2.142 54.196 52.037 0.028 0.000 0.624 121 A CB -0.502 18.517 19.000 0.031 0.000 0.822 121 A HN 0.666 nan 8.150 nan 0.000 0.444 122 E N -0.420 119.821 120.200 0.068 0.000 2.028 122 E HA -0.108 4.243 4.350 0.000 0.000 0.191 122 E C 2.037 178.671 176.600 0.057 0.000 0.988 122 E CA 1.221 57.676 56.400 0.091 0.000 0.799 122 E CB -0.274 29.548 29.700 0.203 0.000 0.755 122 E HN 0.600 nan 8.360 nan 0.000 0.447 123 L N 0.787 122.017 121.223 0.011 0.000 2.109 123 L HA -0.132 4.208 4.340 0.000 0.000 0.207 123 L C 2.287 179.154 176.870 -0.006 0.000 1.086 123 L CA 0.488 55.307 54.840 -0.034 0.000 0.760 123 L CB -0.132 41.844 42.059 -0.138 0.000 0.910 123 L HN 0.196 nan 8.230 nan 0.000 0.437 124 I N -0.570 119.994 120.570 -0.010 0.000 2.703 124 I HA -0.018 4.152 4.170 0.000 0.000 0.259 124 I C 2.572 178.686 176.117 -0.005 0.000 1.151 124 I CA 1.157 62.447 61.300 -0.015 0.000 1.470 124 I CB -1.789 36.198 38.000 -0.022 0.000 1.112 124 I HN 0.177 nan 8.210 nan 0.000 0.437 125 G N 1.801 110.605 108.800 0.006 0.000 2.453 125 G HA2 -0.289 3.671 3.960 0.000 0.000 0.215 125 G HA3 -0.289 3.671 3.960 0.000 0.000 0.215 125 G C 1.763 176.668 174.900 0.009 0.000 1.201 125 G CA 2.026 47.132 45.100 0.010 0.000 0.784 125 G HN 0.443 nan 8.290 nan 0.000 0.545 126 T N -0.581 113.982 114.554 0.015 0.000 2.708 126 T HA -0.126 4.224 4.350 0.000 0.000 0.266 126 T C 2.063 176.775 174.700 0.019 0.000 1.037 126 T CA 1.533 63.645 62.100 0.019 0.000 1.146 126 T CB -0.322 68.577 68.868 0.052 0.000 0.865 126 T HN 0.214 nan 8.240 nan 0.000 0.435 127 N N 1.246 119.957 118.700 0.018 0.000 2.416 127 N HA 0.277 5.018 4.740 0.000 0.000 0.177 127 N C 1.652 177.150 175.510 -0.020 0.000 1.036 127 N CA 1.093 54.141 53.050 -0.004 0.000 0.901 127 N CB 0.198 38.666 38.487 -0.033 0.000 0.976 127 N HN 0.673 nan 8.380 nan 0.000 0.444 128 A N -0.045 122.770 122.820 -0.008 0.000 1.773 128 A HA 0.210 4.530 4.320 0.000 0.000 0.210 128 A C 1.707 179.316 177.584 0.041 0.000 1.775 128 A CA -0.145 51.891 52.037 -0.001 0.000 1.157 128 A CB 0.076 19.060 19.000 -0.027 0.000 1.119 128 A HN -0.052 nan 8.150 nan 0.000 0.501 129 I N 1.270 121.862 120.570 0.037 0.000 2.163 129 I HA -0.155 4.016 4.170 0.000 0.000 0.240 129 I C 2.933 179.138 176.117 0.146 0.000 1.081 129 I CA 1.836 63.189 61.300 0.089 0.000 1.353 129 I CB -1.765 36.263 38.000 0.047 0.000 1.054 129 I HN 0.342 nan 8.210 nan 0.000 0.407 130 A N 1.809 124.666 122.820 0.063 0.000 1.865 130 A HA -0.138 4.182 4.320 0.000 0.000 0.217 130 A C 0.287 177.879 177.584 0.012 0.000 1.191 130 A CA 1.882 53.932 52.037 0.022 0.000 0.623 130 A CB -2.130 16.854 19.000 -0.027 0.000 0.826 130 A HN 0.279 nan 8.150 nan 0.000 0.444 131 P HA -0.208 nan 4.420 nan 0.000 0.216 131 P C 1.480 178.801 177.300 0.036 0.000 1.154 131 P CA 1.446 64.546 63.100 0.001 0.000 0.865 131 P CB -0.174 31.529 31.700 0.005 0.000 0.789 132 F N -0.015 119.908 119.950 -0.045 0.000 2.113 132 F HA -0.135 4.392 4.527 0.000 0.000 0.297 132 F C 1.924 177.708 175.800 -0.026 0.000 1.103 132 F CA 1.451 59.430 58.000 -0.035 0.000 1.248 132 F CB -0.951 38.032 39.000 -0.029 0.000 0.999 132 F HN -0.259 nan 8.300 nan 0.000 0.475 133 L N -0.070 121.062 121.223 -0.152 0.000 2.093 133 L HA -0.197 4.143 4.340 0.000 0.000 0.208 133 L C 2.454 179.204 176.870 -0.200 0.000 1.085 133 L CA 1.004 55.693 54.840 -0.251 0.000 0.755 133 L CB -0.703 41.340 42.059 -0.027 0.000 0.904 133 L HN 0.256 nan 8.230 nan 0.000 0.435 134 L N -0.953 120.198 121.223 -0.120 0.000 2.056 134 L HA -0.162 4.178 4.340 0.000 0.000 0.207 134 L C 2.615 179.449 176.870 -0.060 0.000 1.078 134 L CA 1.302 56.097 54.840 -0.074 0.000 0.749 134 L CB -0.772 41.244 42.059 -0.072 0.000 0.901 134 L HN 0.224 nan 8.230 nan 0.000 0.433 135 T N -0.404 114.077 114.554 -0.122 0.000 2.720 135 T HA -0.238 4.112 4.350 0.000 0.000 0.268 135 T C 1.948 176.587 174.700 -0.103 0.000 1.037 135 T CA 1.446 63.483 62.100 -0.104 0.000 1.144 135 T CB -0.174 68.620 68.868 -0.124 0.000 0.864 135 T HN 0.215 nan 8.240 nan 0.000 0.444 136 M N 0.944 120.376 119.600 -0.280 0.000 2.080 136 M HA -0.114 4.366 4.480 0.000 0.000 0.260 136 M C 2.660 178.875 176.300 -0.143 0.000 1.068 136 M CA 1.443 56.572 55.300 -0.285 0.000 1.109 136 M CB -0.391 31.936 32.600 -0.456 0.000 1.342 136 M HN 0.182 nan 8.290 nan 0.000 0.405 137 S N 0.061 115.705 115.700 -0.094 0.000 2.383 137 S HA -0.116 4.354 4.470 0.000 0.000 0.227 137 S C 1.554 176.172 174.600 0.029 0.000 1.026 137 S CA 0.981 59.155 58.200 -0.042 0.000 0.981 137 S CB -0.431 62.757 63.200 -0.020 0.000 0.818 137 S HN 0.405 nan 8.310 nan 0.000 0.472 138 F N 2.674 122.592 119.950 -0.052 0.000 2.069 138 F HA -0.168 4.359 4.527 0.000 0.000 0.298 138 F C 2.365 178.152 175.800 -0.021 0.000 1.113 138 F CA 1.279 59.283 58.000 0.007 0.000 1.214 138 F CB -0.708 38.287 39.000 -0.009 0.000 0.978 138 F HN 0.182 nan 8.300 nan 0.000 0.474 139 A N -0.403 122.463 122.820 0.076 0.000 1.877 139 A HA -0.271 4.049 4.320 0.000 0.000 0.216 139 A C 2.079 179.550 177.584 -0.189 0.000 1.186 139 A CA 1.859 53.838 52.037 -0.097 0.000 0.620 139 A CB -1.037 17.881 19.000 -0.137 0.000 0.822 139 A HN 0.534 nan 8.150 nan 0.000 0.443 140 Q N -0.746 118.960 119.800 -0.157 0.000 2.224 140 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 140 Q C 1.894 177.792 176.000 -0.169 0.000 0.970 140 Q CA 1.156 56.866 55.803 -0.155 0.000 0.865 140 Q CB -0.048 28.610 28.738 -0.134 0.000 0.922 140 Q HN 0.434 nan 8.270 nan 0.000 0.445 141 R N 0.047 120.428 120.500 -0.199 0.000 2.299 141 R HA 0.099 4.439 4.340 0.000 0.000 0.197 141 R C 0.286 176.463 176.300 -0.206 0.000 0.971 141 R CA 0.176 56.090 56.100 -0.311 0.000 1.030 141 R CB 0.075 30.093 30.300 -0.471 0.000 0.932 141 R HN 0.364 nan 8.270 nan 0.000 0.477 153 N N 1.385 120.109 118.700 0.041 0.000 2.722 153 N HA 0.374 5.114 4.740 0.000 0.000 0.242 153 N C -1.564 174.007 175.510 0.101 0.000 1.398 153 N CA -0.312 52.773 53.050 0.057 0.000 0.755 153 N CB 0.274 38.787 38.487 0.044 0.000 1.268 153 N HN 0.719 nan 8.380 nan 0.000 0.522 154 L N 1.242 122.538 121.223 0.122 0.000 2.292 154 L HA 0.662 5.002 4.340 0.000 0.000 0.284 154 L C 0.344 177.326 176.870 0.188 0.000 1.065 154 L CA -0.564 54.406 54.840 0.216 0.000 0.806 154 L CB 1.339 43.536 42.059 0.230 0.000 1.175 154 L HN 0.498 nan 8.230 nan 0.000 0.431 155 S N 3.198 118.999 115.700 0.169 0.000 2.547 155 S HA 0.710 5.180 4.470 0.000 0.000 0.270 155 S C -1.090 173.401 174.600 -0.182 0.000 1.150 155 S CA -0.850 57.354 58.200 0.007 0.000 0.850 155 S CB 1.602 64.789 63.200 -0.022 0.000 1.118 155 S HN 0.425 nan 8.310 nan 0.000 0.461 156 I N 2.033 122.463 120.570 -0.233 0.000 2.404 156 I HA 0.558 4.728 4.170 0.000 0.000 0.293 156 I C -0.962 175.047 176.117 -0.181 0.000 0.992 156 I CA -1.044 60.067 61.300 -0.314 0.000 1.149 156 I CB 2.087 39.867 38.000 -0.366 0.000 1.315 156 I HN 0.515 nan 8.210 nan 0.000 0.446 157 V N 5.744 125.559 119.914 -0.165 0.000 2.384 157 V HA 0.386 4.506 4.120 0.000 0.000 0.287 157 V C -0.380 175.654 176.094 -0.099 0.000 1.020 157 V CA -0.775 61.458 62.300 -0.111 0.000 0.850 157 V CB 1.493 33.260 31.823 -0.094 0.000 0.987 157 V HN 0.618 nan 8.190 nan 0.000 0.436 158 N N 4.666 123.320 118.700 -0.078 0.000 2.425 158 N HA 0.385 5.125 4.740 0.000 0.000 0.268 158 N C -0.755 174.724 175.510 -0.052 0.000 0.991 158 N CA -0.599 52.412 53.050 -0.065 0.000 0.931 158 N CB 2.049 40.500 38.487 -0.060 0.000 1.130 158 N HN 0.406 nan 8.380 nan 0.000 0.493 159 L N 2.705 123.901 121.223 -0.045 0.000 2.407 159 L HA 0.179 4.519 4.340 0.000 0.000 0.282 159 L C 0.718 177.564 176.870 -0.039 0.000 1.110 159 L CA 0.071 54.889 54.840 -0.036 0.000 0.863 159 L CB -0.602 41.442 42.059 -0.026 0.000 1.207 159 L HN 0.559 nan 8.230 nan 0.000 0.454 160 C N 2.598 121.870 119.300 -0.048 0.000 2.123 160 C HA 0.501 4.961 4.460 0.000 0.000 0.304 160 C C 0.497 175.453 174.990 -0.057 0.000 2.981 160 C CA -0.577 58.401 59.018 -0.066 0.000 1.895 160 C CB 1.533 29.226 27.740 -0.077 0.000 2.561 160 C HN 0.729 nan 8.230 nan 0.000 0.336 161 D N -1.068 119.288 120.400 -0.073 0.000 2.890 161 D HA 0.407 5.047 4.640 0.000 0.000 0.233 161 D C 0.185 176.453 176.300 -0.052 0.000 1.306 161 D CA -0.157 53.816 54.000 -0.044 0.000 0.929 161 D CB 1.825 42.623 40.800 -0.003 0.000 1.512 161 D HN 0.537 nan 8.370 nan 0.000 0.568 162 A N 3.781 126.579 122.820 -0.038 0.000 2.125 162 A HA -0.100 4.220 4.320 0.000 0.000 0.219 162 A C 1.491 179.069 177.584 -0.011 0.000 1.156 162 A CA 0.988 53.008 52.037 -0.028 0.000 0.671 162 A CB -0.135 18.852 19.000 -0.021 0.000 0.794 162 A HN 0.548 nan 8.150 nan 0.000 0.459 163 M N 0.364 119.965 119.600 0.001 0.000 2.475 163 M HA 0.078 4.558 4.480 0.000 0.000 0.261 163 M C 1.660 177.990 176.300 0.050 0.000 1.177 163 M CA 0.169 55.490 55.300 0.036 0.000 0.979 163 M CB -0.619 32.011 32.600 0.049 0.000 1.482 163 M HN 0.363 nan 8.290 nan 0.000 0.484 164 V N -1.438 118.472 119.914 -0.008 0.000 2.392 164 V HA -0.191 3.930 4.120 0.000 0.000 0.249 164 V C 1.289 177.457 176.094 0.124 0.000 1.059 164 V CA 1.868 64.143 62.300 -0.041 0.000 1.051 164 V CB -0.672 30.932 31.823 -0.366 0.000 0.658 164 V HN 0.298 nan 8.190 nan 0.000 0.455 165 D N -0.166 120.289 120.400 0.092 0.000 2.339 165 D HA 0.125 4.765 4.640 0.000 0.000 0.217 165 D C 0.656 177.024 176.300 0.113 0.000 1.050 165 D CA 0.396 54.481 54.000 0.141 0.000 0.856 165 D CB 0.346 41.206 40.800 0.099 0.000 0.922 165 D HN 0.651 nan 8.370 nan 0.000 0.518 166 Q N 1.174 121.038 119.800 0.107 0.000 3.122 166 Q HA 0.219 4.559 4.340 0.000 0.000 0.282 166 Q C -2.350 173.725 176.000 0.124 0.000 0.947 166 Q CA -1.265 54.602 55.803 0.107 0.000 0.812 166 Q CB 2.186 30.982 28.738 0.096 0.000 1.333 166 Q HN 0.075 nan 8.270 nan 0.000 0.430 170 A N 2.792 125.737 122.820 0.209 0.000 2.899 170 A HA -0.185 4.135 4.320 0.000 0.000 0.257 170 A C -0.370 177.212 177.584 -0.002 0.000 1.335 170 A CA 1.684 53.776 52.037 0.092 0.000 0.924 170 A CB -2.608 16.407 19.000 0.026 0.000 1.105 170 A HN 1.045 nan 8.150 nan 0.000 0.765 171 F N 0.457 120.413 119.950 0.009 0.000 2.923 171 F HA 0.307 4.834 4.527 -0.000 0.000 0.314 171 F C 1.704 177.543 175.800 0.065 0.000 1.196 171 F CA 0.634 58.635 58.000 0.001 0.000 1.320 171 F CB 0.277 39.280 39.000 0.005 0.000 0.953 171 F HN 0.180 nan 8.300 nan 0.000 0.505 172 S N 0.275 116.047 115.700 0.119 0.000 2.353 172 S HA -0.200 4.270 4.470 0.000 0.000 0.222 172 S C 2.256 176.891 174.600 0.058 0.000 1.035 172 S CA 1.435 59.682 58.200 0.080 0.000 1.025 172 S CB -0.286 62.931 63.200 0.028 0.000 0.902 172 S HN 0.449 nan 8.310 nan 0.000 0.440 173 L N -0.229 121.003 121.223 0.015 0.000 2.046 173 L HA -0.147 4.193 4.340 0.000 0.000 0.208 173 L C 2.363 179.246 176.870 0.022 0.000 1.077 173 L CA 1.637 56.471 54.840 -0.009 0.000 0.747 173 L CB -0.566 41.460 42.059 -0.055 0.000 0.896 173 L HN 0.371 nan 8.230 nan 0.000 0.432 174 Y N 1.132 121.405 120.300 -0.045 0.000 2.097 174 Y HA -0.355 4.195 4.550 0.000 0.000 0.282 174 Y C 2.481 178.445 175.900 0.106 0.000 1.152 174 Y CA 2.222 60.346 58.100 0.040 0.000 1.136 174 Y CB -0.400 38.148 38.460 0.147 0.000 0.975 174 Y HN 0.224 nan 8.280 nan 0.000 0.498 175 N N -0.135 118.615 118.700 0.083 0.000 2.166 175 N HA -0.208 4.532 4.740 0.000 0.000 0.186 175 N C 1.778 177.316 175.510 0.046 0.000 1.019 175 N CA 1.986 55.063 53.050 0.045 0.000 0.856 175 N CB -0.309 38.298 38.487 0.201 0.000 0.993 175 N HN 0.497 nan 8.380 nan 0.000 0.426 176 M N -0.864 118.743 119.600 0.012 0.000 2.117 176 M HA -0.040 4.440 4.480 0.000 0.000 0.262 176 M C 2.146 178.434 176.300 -0.021 0.000 1.065 176 M CA 1.695 56.991 55.300 -0.007 0.000 1.114 176 M CB -0.539 32.045 32.600 -0.027 0.000 1.361 176 M HN 0.313 nan 8.290 nan 0.000 0.408 177 G N 0.195 108.948 108.800 -0.079 0.000 2.418 177 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 177 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 177 G C 1.670 176.490 174.900 -0.133 0.000 1.158 177 G CA 0.683 45.724 45.100 -0.099 0.000 0.771 177 G HN 0.220 nan 8.290 nan 0.000 0.545 178 K N 0.138 120.389 120.400 -0.248 0.000 2.097 178 K HA -0.016 4.304 4.320 0.000 0.000 0.205 178 K C 2.066 178.569 176.600 -0.162 0.000 1.050 178 K CA 0.653 56.784 56.287 -0.259 0.000 0.938 178 K CB -0.529 31.710 32.500 -0.434 0.000 0.718 178 K HN 0.416 nan 8.250 nan 0.000 0.442 179 H N 0.291 119.284 119.070 -0.129 0.000 2.326 179 H HA -0.019 4.538 4.556 0.000 0.000 0.301 179 H C 1.892 177.180 175.328 -0.067 0.000 1.081 179 H CA 1.507 57.508 56.048 -0.079 0.000 1.334 179 H CB 0.201 29.927 29.762 -0.061 0.000 1.385 179 H HN 0.176 nan 8.280 nan 0.000 0.504 180 A N 1.048 123.897 122.820 0.050 0.000 1.940 180 A HA -0.152 4.168 4.320 0.000 0.000 0.219 180 A C 2.461 180.033 177.584 -0.019 0.000 1.176 180 A CA 1.198 53.234 52.037 -0.000 0.000 0.631 180 A CB -0.721 18.263 19.000 -0.028 0.000 0.814 180 A HN 0.287 nan 8.150 nan 0.000 0.446 181 L N -0.161 121.040 121.223 -0.037 0.000 2.083 181 L HA -0.108 4.232 4.340 0.000 0.000 0.209 181 L C 2.417 179.261 176.870 -0.043 0.000 1.083 181 L CA 1.680 56.495 54.840 -0.041 0.000 0.752 181 L CB -0.490 41.531 42.059 -0.064 0.000 0.899 181 L HN 0.171 nan 8.230 nan 0.000 0.433 182 V N -0.191 119.686 119.914 -0.061 0.000 2.295 182 V HA -0.234 3.886 4.120 0.000 0.000 0.246 182 V C 2.609 178.688 176.094 -0.024 0.000 1.049 182 V CA 1.806 64.072 62.300 -0.057 0.000 1.024 182 V CB -1.583 30.185 31.823 -0.093 0.000 0.648 182 V HN 0.616 nan 8.190 nan 0.000 0.447 183 G N -0.049 108.746 108.800 -0.009 0.000 2.476 183 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 183 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 183 G C 1.607 176.510 174.900 0.004 0.000 1.164 183 G CA 1.382 46.483 45.100 0.001 0.000 0.768 183 G HN 0.467 nan 8.290 nan 0.000 0.560 184 L N 0.856 122.083 121.223 0.007 0.000 2.046 184 L HA -0.002 4.338 4.340 0.000 0.000 0.208 184 L C 2.921 179.805 176.870 0.023 0.000 1.077 184 L CA 2.687 57.548 54.840 0.036 0.000 0.747 184 L CB -0.977 41.119 42.059 0.062 0.000 0.896 184 L HN 0.205 nan 8.230 nan 0.000 0.432 185 T N -0.531 114.022 114.554 -0.002 0.000 2.699 185 T HA -0.267 4.083 4.350 0.000 0.000 0.268 185 T C 1.815 176.509 174.700 -0.008 0.000 1.036 185 T CA 2.111 64.202 62.100 -0.015 0.000 1.147 185 T CB -0.264 68.586 68.868 -0.029 0.000 0.862 185 T HN 0.518 nan 8.240 nan 0.000 0.446 186 Q N 0.407 120.205 119.800 -0.004 0.000 2.020 186 Q HA 0.008 4.348 4.340 0.000 0.000 0.198 186 Q C 2.859 178.865 176.000 0.010 0.000 0.974 186 Q CA 1.263 57.066 55.803 -0.000 0.000 0.829 186 Q CB -0.190 28.547 28.738 -0.000 0.000 0.894 186 Q HN 0.350 nan 8.270 nan 0.000 0.433 187 S N 0.742 116.453 115.700 0.019 0.000 2.370 187 S HA -0.205 4.265 4.470 0.000 0.000 0.226 187 S C 1.989 176.613 174.600 0.041 0.000 1.033 187 S CA 1.256 59.475 58.200 0.032 0.000 1.011 187 S CB -0.275 62.950 63.200 0.041 0.000 0.852 187 S HN 0.499 nan 8.310 nan 0.000 0.457 188 A N 1.044 123.887 122.820 0.040 0.000 1.970 188 A HA 0.339 4.659 4.320 0.000 0.000 0.216 188 A C 2.298 179.897 177.584 0.025 0.000 1.170 188 A CA 1.334 53.393 52.037 0.036 0.000 0.645 188 A CB -0.892 18.123 19.000 0.026 0.000 0.816 188 A HN 0.485 nan 8.150 nan 0.000 0.447 189 A N 0.025 122.851 122.820 0.011 0.000 1.865 189 A HA -0.122 4.198 4.320 0.000 0.000 0.217 189 A C 2.151 179.742 177.584 0.013 0.000 1.191 189 A CA 1.824 53.862 52.037 0.002 0.000 0.623 189 A CB -0.745 18.246 19.000 -0.015 0.000 0.826 189 A HN 0.693 nan 8.150 nan 0.000 0.444 190 L N -0.313 120.920 121.223 0.016 0.000 2.012 190 L HA -0.171 4.169 4.340 0.000 0.000 0.210 190 L C 2.380 179.280 176.870 0.049 0.000 1.073 190 L CA 2.759 57.612 54.840 0.023 0.000 0.748 190 L CB -0.453 41.619 42.059 0.021 0.000 0.891 190 L HN 0.605 nan 8.230 nan 0.000 0.431 191 E N -0.872 119.366 120.200 0.063 0.000 2.112 191 E HA -0.130 4.220 4.350 0.000 0.000 0.190 191 E C 1.990 178.687 176.600 0.162 0.000 0.979 191 E CA 0.835 57.293 56.400 0.098 0.000 0.814 191 E CB -0.042 29.703 29.700 0.076 0.000 0.762 191 E HN 0.564 nan 8.360 nan 0.000 0.460 192 L N 0.103 121.401 121.223 0.125 0.000 2.592 192 L HA 0.209 4.549 4.340 0.000 0.000 0.227 192 L C 2.201 179.190 176.870 0.197 0.000 1.127 192 L CA 0.160 55.103 54.840 0.172 0.000 0.884 192 L CB 0.040 42.147 42.059 0.080 0.000 1.065 192 L HN 0.151 nan 8.230 nan 0.000 0.457 193 A N 1.478 124.372 122.820 0.123 0.000 1.883 193 A HA -0.105 4.215 4.320 0.000 0.000 0.217 193 A C -0.016 177.608 177.584 0.067 0.000 1.186 193 A CA 1.475 53.552 52.037 0.068 0.000 0.624 193 A CB -1.617 17.392 19.000 0.015 0.000 0.822 193 A HN 0.268 nan 8.150 nan 0.000 0.444 194 P HA -0.141 nan 4.420 nan 0.000 0.218 194 P C 0.457 177.684 177.300 -0.121 0.000 1.148 194 P CA 1.007 64.069 63.100 -0.062 0.000 0.822 194 P CB -0.196 31.418 31.700 -0.143 0.000 0.784 195 Y N -1.404 118.903 120.300 0.012 0.000 2.529 195 Y HA 0.278 4.828 4.550 0.000 0.000 0.290 195 Y C 1.887 177.800 175.900 0.020 0.000 1.177 195 Y CA 0.653 58.762 58.100 0.015 0.000 1.305 195 Y CB -0.773 37.698 38.460 0.019 0.000 1.047 195 Y HN -0.005 nan 8.280 nan 0.000 0.522 196 G N 0.849 109.729 108.800 0.133 0.000 2.143 196 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 196 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 196 G C -0.012 174.954 174.900 0.109 0.000 0.991 196 G CA 0.123 45.277 45.100 0.091 0.000 0.689 196 G HN 0.357 nan 8.290 nan 0.000 0.522 197 I N 1.008 121.664 120.570 0.143 0.000 2.304 197 I HA 0.378 4.548 4.170 0.000 0.000 0.291 197 I C 0.921 177.090 176.117 0.086 0.000 1.018 197 I CA -0.731 60.660 61.300 0.153 0.000 1.260 197 I CB 0.928 39.062 38.000 0.224 0.000 1.390 197 I HN 0.003 nan 8.210 nan 0.000 0.475 198 R N 4.988 125.519 120.500 0.051 0.000 2.357 198 R HA 0.618 4.958 4.340 0.000 0.000 0.296 198 R C -0.983 175.302 176.300 -0.025 0.000 1.052 198 R CA -0.607 55.491 56.100 -0.003 0.000 0.988 198 R CB 1.637 31.921 30.300 -0.028 0.000 1.025 198 R HN 0.360 nan 8.270 nan 0.000 0.469 199 V N 3.686 123.577 119.914 -0.037 0.000 2.483 199 V HA 0.396 4.516 4.120 0.000 0.000 0.297 199 V C -0.365 175.698 176.094 -0.053 0.000 1.027 199 V CA -0.876 61.392 62.300 -0.055 0.000 0.855 199 V CB 1.609 33.407 31.823 -0.042 0.000 0.995 199 V HN 0.797 nan 8.190 nan 0.000 0.424 200 N N 1.968 120.631 118.700 -0.062 0.000 2.774 200 N HA 0.749 5.489 4.740 0.000 0.000 0.264 200 N C -0.422 175.060 175.510 -0.047 0.000 1.415 200 N CA -0.364 52.657 53.050 -0.048 0.000 0.815 200 N CB 2.801 41.259 38.487 -0.048 0.000 1.514 200 N HN 0.832 nan 8.380 nan 0.000 0.523 201 G N -0.505 108.276 108.800 -0.032 0.000 2.563 201 G HA2 0.583 4.543 3.960 0.000 0.000 0.302 201 G HA3 0.583 4.543 3.960 0.000 0.000 0.302 201 G C -1.334 173.557 174.900 -0.016 0.000 1.301 201 G CA -0.310 44.771 45.100 -0.032 0.000 0.965 201 G HN 0.245 nan 8.290 nan 0.000 0.480 202 V N 0.741 120.643 119.914 -0.020 0.000 2.448 202 V HA 0.679 4.799 4.120 0.000 0.000 0.295 202 V C 0.247 176.327 176.094 -0.024 0.000 1.025 202 V CA -0.701 61.593 62.300 -0.010 0.000 0.859 202 V CB 1.465 33.285 31.823 -0.005 0.000 0.988 202 V HN 1.101 nan 8.190 nan 0.000 0.431 203 A N 7.790 130.596 122.820 -0.024 0.000 2.394 203 A HA 0.814 5.134 4.320 0.000 0.000 0.333 203 A C -2.728 174.835 177.584 -0.035 0.000 1.397 203 A CA -1.643 50.373 52.037 -0.035 0.000 0.884 203 A CB 0.505 19.481 19.000 -0.039 0.000 1.147 203 A HN 0.587 nan 8.150 nan 0.000 0.505 204 P HA 0.305 nan 4.420 nan 0.000 0.274 204 P C 0.932 178.195 177.300 -0.062 0.000 1.231 204 P CA 0.118 63.186 63.100 -0.054 0.000 0.790 204 P CB 1.443 33.101 31.700 -0.070 0.000 0.951 205 G N 1.064 109.830 108.800 -0.057 0.000 2.549 205 G HA2 0.120 4.080 3.960 0.000 0.000 0.219 205 G HA3 0.120 4.080 3.960 0.000 0.000 0.219 205 G C -0.365 174.468 174.900 -0.111 0.000 1.677 205 G CA 0.190 45.255 45.100 -0.058 0.000 0.929 205 G HN 0.520 nan 8.290 nan 0.000 0.549 206 V N 0.945 120.807 119.914 -0.087 0.000 2.334 206 V HA 0.657 4.777 4.120 0.000 0.000 0.281 206 V C -0.039 175.998 176.094 -0.095 0.000 1.016 206 V CA -0.177 62.045 62.300 -0.131 0.000 0.832 206 V CB 1.036 32.809 31.823 -0.085 0.000 0.999 206 V HN 0.506 nan 8.190 nan 0.000 0.439 207 S N 5.308 120.933 115.700 -0.125 0.000 2.702 207 S HA 0.608 5.078 4.470 0.000 0.000 0.272 207 S C -0.025 174.518 174.600 -0.095 0.000 1.068 207 S CA -0.814 57.331 58.200 -0.091 0.000 0.964 207 S CB 0.726 63.874 63.200 -0.088 0.000 1.307 207 S HN 0.720 nan 8.310 nan 0.000 0.567 208 L N 2.257 123.433 121.223 -0.077 0.000 2.706 208 L HA 0.005 4.345 4.340 0.000 0.000 0.282 208 L C -0.528 176.288 176.870 -0.090 0.000 1.219 208 L CA 0.206 55.006 54.840 -0.066 0.000 0.935 208 L CB -0.518 41.510 42.059 -0.052 0.000 1.204 208 L HN 0.453 nan 8.230 nan 0.000 0.491 209 L N 5.855 127.035 121.223 -0.070 0.000 2.375 209 L HA 0.443 4.783 4.340 0.000 0.000 0.268 209 L C -1.874 174.972 176.870 -0.040 0.000 1.058 209 L CA -2.006 52.788 54.840 -0.077 0.000 0.803 209 L CB 0.797 42.825 42.059 -0.051 0.000 1.212 209 L HN 0.400 nan 8.230 nan 0.000 0.451 210 P HA -0.022 nan 4.420 nan 0.000 0.265 210 P C 0.764 178.070 177.300 0.009 0.000 1.193 210 P CA -0.199 62.900 63.100 -0.001 0.000 0.765 210 P CB 0.613 32.326 31.700 0.022 0.000 0.823 211 V N 2.916 122.835 119.914 0.009 0.000 2.392 211 V HA -0.283 3.837 4.120 0.000 0.000 0.249 211 V C 2.234 178.338 176.094 0.018 0.000 1.059 211 V CA 2.592 64.899 62.300 0.011 0.000 1.051 211 V CB -1.463 30.364 31.823 0.007 0.000 0.658 211 V HN 0.694 nan 8.190 nan 0.000 0.455 212 A N -0.670 122.163 122.820 0.022 0.000 2.066 212 A HA 0.014 4.334 4.320 0.000 0.000 0.218 212 A C 1.505 179.110 177.584 0.034 0.000 1.157 212 A CA 0.519 52.572 52.037 0.026 0.000 0.670 212 A CB -0.377 18.639 19.000 0.027 0.000 0.804 212 A HN 0.544 nan 8.150 nan 0.000 0.453 213 M N 1.361 120.985 119.600 0.040 0.000 2.284 213 M HA 0.291 4.771 4.480 0.000 0.000 0.351 213 M C 0.668 176.998 176.300 0.051 0.000 1.443 213 M CA 0.126 55.458 55.300 0.054 0.000 1.031 213 M CB 0.172 32.808 32.600 0.061 0.000 1.893 213 M HN 0.304 nan 8.290 nan 0.000 0.456 214 G N 4.072 112.904 108.800 0.054 0.000 2.391 214 G HA2 -0.026 3.934 3.960 0.000 0.000 0.234 214 G HA3 -0.026 3.934 3.960 0.000 0.000 0.234 214 G C 0.529 175.459 174.900 0.051 0.000 1.284 214 G CA -0.490 44.638 45.100 0.046 0.000 0.873 214 G HN 0.916 nan 8.290 nan 0.000 0.549 215 E N 1.077 121.300 120.200 0.039 0.000 2.204 215 E HA -0.148 4.202 4.350 0.000 0.000 0.195 215 E C 2.448 179.072 176.600 0.041 0.000 0.990 215 E CA 1.202 57.625 56.400 0.038 0.000 0.821 215 E CB 0.095 29.811 29.700 0.026 0.000 0.750 215 E HN 0.882 nan 8.360 nan 0.000 0.477 216 E N 1.153 121.375 120.200 0.036 0.000 2.150 216 E HA -0.220 4.130 4.350 0.000 0.000 0.193 216 E C 1.842 178.465 176.600 0.039 0.000 0.985 216 E CA 1.301 57.718 56.400 0.029 0.000 0.814 216 E CB -0.122 29.590 29.700 0.020 0.000 0.752 216 E HN 0.235 nan 8.360 nan 0.000 0.466 217 E N 1.504 121.744 120.200 0.066 0.000 2.076 217 E HA -0.080 4.270 4.350 0.000 0.000 0.190 217 E C 2.046 178.755 176.600 0.181 0.000 0.979 217 E CA 1.148 57.613 56.400 0.109 0.000 0.807 217 E CB 0.029 29.807 29.700 0.131 0.000 0.761 217 E HN 0.195 nan 8.360 nan 0.000 0.454 218 K N 0.306 120.797 120.400 0.150 0.000 2.063 218 K HA -0.176 4.144 4.320 0.000 0.000 0.208 218 K C 1.753 178.443 176.600 0.149 0.000 1.048 218 K CA 1.584 57.967 56.287 0.160 0.000 0.928 218 K CB -0.209 32.344 32.500 0.088 0.000 0.713 218 K HN 0.186 nan 8.250 nan 0.000 0.442 219 D N 0.616 121.066 120.400 0.085 0.000 2.144 219 D HA -0.143 4.497 4.640 0.000 0.000 0.199 219 D C 1.738 178.051 176.300 0.022 0.000 0.984 219 D CA 1.026 55.055 54.000 0.048 0.000 0.834 219 D CB -0.010 40.803 40.800 0.022 0.000 0.955 219 D HN 0.124 nan 8.370 nan 0.000 0.465 220 K N -0.557 119.835 120.400 -0.013 0.000 2.044 220 K HA -0.180 4.140 4.320 0.000 0.000 0.210 220 K C 2.019 178.492 176.600 -0.211 0.000 1.049 220 K CA 1.312 57.508 56.287 -0.151 0.000 0.927 220 K CB -0.220 32.133 32.500 -0.245 0.000 0.713 220 K HN 0.226 nan 8.250 nan 0.000 0.443 221 W N 0.607 121.900 121.300 -0.012 0.000 2.418 221 W HA 0.014 4.674 4.660 0.000 0.000 0.292 221 W C 2.354 178.859 176.519 -0.023 0.000 1.213 221 W CA 0.512 57.845 57.345 -0.019 0.000 1.283 221 W CB -0.010 29.435 29.460 -0.025 0.000 1.119 221 W HN 0.062 nan 8.180 nan 0.000 0.542 222 R N 0.308 120.915 120.500 0.180 0.000 2.081 222 R HA -0.091 4.249 4.340 0.000 0.000 0.235 222 R C 2.040 178.368 176.300 0.047 0.000 1.131 222 R CA 1.368 57.525 56.100 0.096 0.000 0.960 222 R CB -0.456 29.884 30.300 0.067 0.000 0.856 222 R HN 0.116 nan 8.270 nan 0.000 0.436 223 R N 0.560 121.069 120.500 0.016 0.000 2.293 223 R HA -0.083 4.257 4.340 0.000 0.000 0.219 223 R C 1.614 177.900 176.300 -0.023 0.000 1.091 223 R CA 1.044 57.135 56.100 -0.014 0.000 1.004 223 R CB 0.060 30.338 30.300 -0.036 0.000 0.865 223 R HN 0.187 nan 8.270 nan 0.000 0.469 224 K N -0.062 120.331 120.400 -0.011 0.000 2.361 224 K HA 0.085 4.405 4.320 0.000 0.000 0.196 224 K C 0.082 176.687 176.600 0.009 0.000 1.039 224 K CA 0.219 56.496 56.287 -0.017 0.000 1.001 224 K CB 0.694 33.185 32.500 -0.015 0.000 0.795 224 K HN -0.077 nan 8.250 nan 0.000 0.495 225 V N 3.717 123.648 119.914 0.029 0.000 2.415 225 V HA 0.033 4.153 4.120 0.000 0.000 0.267 225 V C -1.715 174.381 176.094 0.002 0.000 1.042 225 V CA -1.122 61.192 62.300 0.023 0.000 1.000 225 V CB 0.854 32.696 31.823 0.032 0.000 1.015 225 V HN 0.028 nan 8.190 nan 0.000 0.478 226 P HA -0.113 nan 4.420 nan 0.000 0.215 226 P C 0.561 177.855 177.300 -0.009 0.000 1.153 226 P CA 0.679 63.770 63.100 -0.014 0.000 0.853 226 P CB 0.203 31.892 31.700 -0.017 0.000 0.788 227 L N -0.369 120.851 121.223 -0.006 0.000 2.356 227 L HA 0.467 4.807 4.340 0.000 0.000 0.282 227 L C 1.098 177.965 176.870 -0.005 0.000 1.132 227 L CA 0.487 55.323 54.840 -0.007 0.000 0.923 227 L CB -0.999 41.055 42.059 -0.009 0.000 1.278 227 L HN 0.310 nan 8.230 nan 0.000 0.436 228 G N 3.007 111.804 108.800 -0.004 0.000 2.194 228 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 228 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 228 G C 0.708 175.608 174.900 0.001 0.000 0.987 228 G CA 0.029 45.128 45.100 -0.003 0.000 0.635 228 G HN 0.596 nan 8.290 nan 0.000 0.520 229 R N -0.848 119.653 120.500 0.003 0.000 3.516 229 R HA -0.198 4.142 4.340 0.000 0.000 0.271 229 R C 0.800 177.109 176.300 0.015 0.000 1.098 229 R CA 2.093 58.197 56.100 0.007 0.000 0.732 229 R CB -1.596 28.705 30.300 0.001 0.000 1.152 229 R HN 1.213 nan 8.270 nan 0.000 0.455 230 R N -0.974 119.537 120.500 0.017 0.000 2.734 230 R HA 0.392 4.732 4.340 0.000 0.000 0.271 230 R C -0.719 175.593 176.300 0.019 0.000 1.021 230 R CA -1.201 54.910 56.100 0.020 0.000 0.893 230 R CB 1.095 31.401 30.300 0.010 0.000 1.244 230 R HN 0.051 nan 8.270 nan 0.000 0.464 231 E N 1.630 121.840 120.200 0.016 0.000 2.349 231 E HA 0.370 4.720 4.350 0.000 0.000 0.262 231 E C -0.446 176.147 176.600 -0.011 0.000 1.088 231 E CA -0.480 55.920 56.400 0.001 0.000 0.899 231 E CB 1.062 30.757 29.700 -0.008 0.000 1.044 231 E HN 0.648 nan 8.360 nan 0.000 0.420 232 A N 2.063 124.870 122.820 -0.023 0.000 2.462 232 A HA 0.258 4.578 4.320 0.000 0.000 0.243 232 A C 0.602 178.170 177.584 -0.027 0.000 1.076 232 A CA 0.137 52.159 52.037 -0.025 0.000 0.773 232 A CB -0.048 18.933 19.000 -0.031 0.000 1.010 232 A HN 0.756 nan 8.150 nan 0.000 0.493 233 S N 1.381 117.069 115.700 -0.021 0.000 2.624 233 S HA 0.461 4.931 4.470 0.000 0.000 0.263 233 S C 1.253 175.839 174.600 -0.023 0.000 1.287 233 S CA -0.071 58.117 58.200 -0.020 0.000 0.990 233 S CB 1.077 64.269 63.200 -0.013 0.000 0.950 233 S HN 1.633 nan 8.310 nan 0.000 0.561 234 A N 0.873 123.680 122.820 -0.022 0.000 1.969 234 A HA 0.005 4.325 4.320 0.000 0.000 0.218 234 A C 1.979 179.554 177.584 -0.015 0.000 1.169 234 A CA 1.578 53.602 52.037 -0.021 0.000 0.635 234 A CB -1.101 17.887 19.000 -0.019 0.000 0.810 234 A HN 0.891 nan 8.150 nan 0.000 0.445 235 E N -0.018 120.176 120.200 -0.011 0.000 2.106 235 E HA -0.164 4.186 4.350 0.000 0.000 0.192 235 E C 2.163 178.759 176.600 -0.007 0.000 0.984 235 E CA 1.366 57.762 56.400 -0.006 0.000 0.806 235 E CB -0.271 29.427 29.700 -0.003 0.000 0.750 235 E HN 0.735 nan 8.360 nan 0.000 0.458 236 Q N -0.249 119.544 119.800 -0.011 0.000 2.170 236 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 236 Q C 1.825 177.818 176.000 -0.013 0.000 0.976 236 Q CA 0.793 56.588 55.803 -0.013 0.000 0.858 236 Q CB 0.022 28.750 28.738 -0.017 0.000 0.907 236 Q HN 0.288 nan 8.270 nan 0.000 0.433 237 I N 0.371 120.932 120.570 -0.016 0.000 2.233 237 I HA -0.173 3.997 4.170 0.000 0.000 0.243 237 I C 2.342 178.455 176.117 -0.007 0.000 1.093 237 I CA 1.166 62.456 61.300 -0.016 0.000 1.380 237 I CB -1.604 36.381 38.000 -0.025 0.000 1.067 237 I HN 0.090 nan 8.210 nan 0.000 0.413 238 A N 0.695 123.510 122.820 -0.008 0.000 1.978 238 A HA -0.231 4.089 4.320 0.000 0.000 0.220 238 A C 1.964 179.553 177.584 0.009 0.000 1.170 238 A CA 1.932 53.965 52.037 -0.006 0.000 0.636 238 A CB -0.649 18.347 19.000 -0.007 0.000 0.810 238 A HN 0.353 nan 8.150 nan 0.000 0.448 239 D N -0.029 120.379 120.400 0.014 0.000 2.149 239 D HA -0.071 4.570 4.640 0.000 0.000 0.198 239 D C 2.160 178.497 176.300 0.062 0.000 0.990 239 D CA 1.498 55.515 54.000 0.029 0.000 0.839 239 D CB -0.285 40.520 40.800 0.009 0.000 0.948 239 D HN 0.458 nan 8.370 nan 0.000 0.460 240 A N 0.227 123.079 122.820 0.054 0.000 1.930 240 A HA -0.055 4.265 4.320 0.000 0.000 0.215 240 A C 2.484 180.148 177.584 0.134 0.000 1.176 240 A CA 0.724 52.825 52.037 0.107 0.000 0.632 240 A CB -0.468 18.569 19.000 0.061 0.000 0.819 240 A HN 0.126 nan 8.150 nan 0.000 0.445 241 V N 0.760 120.706 119.914 0.054 0.000 2.295 241 V HA -0.251 3.869 4.120 0.000 0.000 0.246 241 V C 2.426 178.521 176.094 0.002 0.000 1.049 241 V CA 1.727 64.031 62.300 0.008 0.000 1.024 241 V CB -0.697 31.106 31.823 -0.032 0.000 0.648 241 V HN 0.500 nan 8.190 nan 0.000 0.447 242 I N -0.258 120.327 120.570 0.024 0.000 2.208 242 I HA -0.257 3.913 4.170 0.000 0.000 0.245 242 I C 2.390 178.558 176.117 0.086 0.000 1.097 242 I CA 1.950 63.269 61.300 0.032 0.000 1.363 242 I CB -1.162 36.868 38.000 0.050 0.000 1.051 242 I HN 0.403 nan 8.210 nan 0.000 0.413 243 F N 1.908 121.854 119.950 -0.006 0.000 2.069 243 F HA -0.214 4.313 4.527 0.000 0.000 0.298 243 F C 2.353 178.158 175.800 0.008 0.000 1.113 243 F CA 1.695 59.698 58.000 0.005 0.000 1.214 243 F CB -0.627 38.374 39.000 0.002 0.000 0.978 243 F HN -0.076 nan 8.300 nan 0.000 0.474 244 L N 0.183 121.266 121.223 -0.234 0.000 2.201 244 L HA -0.147 4.193 4.340 0.000 0.000 0.212 244 L C 2.398 179.133 176.870 -0.226 0.000 1.105 244 L CA 1.170 55.812 54.840 -0.329 0.000 0.775 244 L CB -0.678 41.311 42.059 -0.116 0.000 0.913 244 L HN 0.317 nan 8.230 nan 0.000 0.440 245 V N -4.060 115.774 119.914 -0.133 0.000 3.235 245 V HA 0.054 4.175 4.120 0.000 0.000 0.259 245 V C 1.499 177.580 176.094 -0.021 0.000 1.133 245 V CA 0.342 62.602 62.300 -0.067 0.000 1.128 245 V CB -0.570 31.210 31.823 -0.072 0.000 0.757 245 V HN 0.399 nan 8.190 nan 0.000 0.469 246 S N 0.983 116.647 115.700 -0.062 0.000 2.617 246 S HA 0.478 4.948 4.470 0.000 0.000 0.259 246 S C 1.467 176.037 174.600 -0.050 0.000 1.301 246 S CA 0.233 58.423 58.200 -0.016 0.000 0.984 246 S CB 0.827 64.034 63.200 0.011 0.000 0.954 246 S HN 0.629 nan 8.310 nan 0.000 0.572 247 G N 0.018 108.812 108.800 -0.009 0.000 2.534 247 G HA2 -0.032 3.928 3.960 0.000 0.000 0.217 247 G HA3 -0.032 3.928 3.960 0.000 0.000 0.217 247 G C 1.114 176.007 174.900 -0.012 0.000 1.128 247 G CA 0.377 45.473 45.100 -0.007 0.000 0.784 247 G HN 0.695 nan 8.290 nan 0.000 0.542 248 S N 0.184 115.876 115.700 -0.014 0.000 2.603 248 S HA 0.303 4.773 4.470 0.000 0.000 0.229 248 S C 1.601 176.147 174.600 -0.090 0.000 0.972 248 S CA 0.596 58.816 58.200 0.033 0.000 0.935 248 S CB 0.187 63.505 63.200 0.196 0.000 0.769 248 S HN 0.557 nan 8.310 nan 0.000 0.536 249 A N 0.119 122.800 122.820 -0.232 0.000 2.605 249 A HA 0.298 4.618 4.320 0.000 0.000 0.292 249 A C 1.317 178.830 177.584 -0.118 0.000 1.055 249 A CA -0.373 51.477 52.037 -0.312 0.000 0.969 249 A CB 0.210 18.784 19.000 -0.711 0.000 1.236 249 A HN 0.153 nan 8.150 nan 0.000 0.534 250 Q N -1.254 118.530 119.800 -0.028 0.000 2.439 250 Q HA -0.131 4.209 4.340 0.000 0.000 0.211 250 Q C 0.675 176.730 176.000 0.092 0.000 0.978 250 Q CA 1.289 57.107 55.803 0.026 0.000 0.897 250 Q CB -0.157 28.608 28.738 0.045 0.000 0.956 250 Q HN 0.853 nan 8.270 nan 0.000 0.483 251 Y N -0.364 119.917 120.300 -0.032 0.000 2.467 251 Y HA 0.261 4.811 4.550 0.000 0.000 0.250 251 Y C 0.376 176.267 175.900 -0.014 0.000 1.155 251 Y CA -0.376 57.716 58.100 -0.013 0.000 1.249 251 Y CB 0.756 39.217 38.460 0.001 0.000 1.146 251 Y HN -0.119 nan 8.280 nan 0.000 0.524 252 I N 1.262 121.833 120.570 0.002 0.000 2.337 252 I HA 0.205 4.375 4.170 0.000 0.000 0.291 252 I C 0.114 176.180 176.117 -0.085 0.000 1.046 252 I CA 0.162 61.440 61.300 -0.037 0.000 1.324 252 I CB 0.873 38.852 38.000 -0.034 0.000 1.409 252 I HN -0.037 nan 8.210 nan 0.000 0.494 253 T N 3.566 118.061 114.554 -0.098 0.000 2.923 253 T HA 0.530 4.880 4.350 0.000 0.000 0.311 253 T C 0.470 175.134 174.700 -0.059 0.000 1.183 253 T CA 0.313 62.365 62.100 -0.080 0.000 1.020 253 T CB 1.551 70.365 68.868 -0.089 0.000 1.165 253 T HN 0.913 nan 8.240 nan 0.000 0.482 254 G N 2.268 111.044 108.800 -0.041 0.000 2.168 254 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 254 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 254 G C 0.107 174.996 174.900 -0.018 0.000 0.997 254 G CA 0.526 45.610 45.100 -0.027 0.000 0.708 254 G HN 0.953 nan 8.290 nan 0.000 0.520 255 S N -0.363 115.329 115.700 -0.014 0.000 2.525 255 S HA 0.727 5.197 4.470 0.000 0.000 0.290 255 S C 0.189 174.790 174.600 0.003 0.000 1.152 255 S CA -0.495 57.707 58.200 0.004 0.000 1.072 255 S CB 1.753 64.968 63.200 0.026 0.000 1.027 255 S HN 0.355 nan 8.310 nan 0.000 0.500 256 I N 3.192 123.764 120.570 0.004 0.000 2.390 256 I HA 0.350 4.520 4.170 0.000 0.000 0.283 256 I C -0.688 175.436 176.117 0.012 0.000 1.016 256 I CA -0.371 60.928 61.300 -0.002 0.000 1.151 256 I CB 0.891 38.877 38.000 -0.022 0.000 1.293 256 I HN 0.457 nan 8.210 nan 0.000 0.458 257 I N 6.400 126.986 120.570 0.027 0.000 2.337 257 I HA 0.172 4.342 4.170 0.000 0.000 0.291 257 I C 0.528 176.651 176.117 0.010 0.000 1.046 257 I CA -0.387 60.934 61.300 0.035 0.000 1.324 257 I CB 0.609 38.654 38.000 0.076 0.000 1.409 257 I HN 0.490 nan 8.210 nan 0.000 0.494 258 K N 5.517 125.917 120.400 0.001 0.000 2.339 258 K HA 0.338 4.658 4.320 0.000 0.000 0.286 258 K C -0.779 175.814 176.600 -0.012 0.000 1.050 258 K CA -0.254 56.027 56.287 -0.009 0.000 0.956 258 K CB 0.857 33.352 32.500 -0.008 0.000 0.990 258 K HN 0.414 nan 8.250 nan 0.000 0.475 259 V N 5.519 125.423 119.914 -0.017 0.000 2.260 259 V HA 0.103 4.223 4.120 0.000 0.000 0.263 259 V C -0.337 175.743 176.094 -0.023 0.000 1.036 259 V CA -0.502 61.786 62.300 -0.020 0.000 0.874 259 V CB 0.563 32.374 31.823 -0.020 0.000 1.116 259 V HN 0.936 nan 8.190 nan 0.000 0.454 260 D N 1.368 121.758 120.400 -0.018 0.000 2.525 260 D HA 0.144 4.784 4.640 0.000 0.000 0.231 260 D C 1.365 177.662 176.300 -0.006 0.000 1.216 260 D CA 0.474 54.466 54.000 -0.013 0.000 0.813 260 D CB 0.611 41.405 40.800 -0.010 0.000 1.108 260 D HN 0.616 nan 8.370 nan 0.000 0.524 261 G N 0.596 109.390 108.800 -0.009 0.000 2.225 261 G HA2 -0.057 3.903 3.960 0.000 0.000 0.267 261 G HA3 -0.057 3.903 3.960 0.000 0.000 0.267 261 G C 1.262 176.160 174.900 -0.004 0.000 1.024 261 G CA 0.855 45.951 45.100 -0.007 0.000 0.784 261 G HN 1.446 nan 8.290 nan 0.000 0.507 262 G N -1.804 106.994 108.800 -0.003 0.000 2.175 262 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 262 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 262 G C 1.218 176.120 174.900 0.004 0.000 0.982 262 G CA 1.069 46.168 45.100 -0.002 0.000 0.641 262 G HN 1.604 nan 8.290 nan 0.000 0.527 263 L N 2.332 123.563 121.223 0.013 0.000 2.021 263 L HA -0.077 4.263 4.340 0.000 0.000 0.215 263 L C 2.950 179.839 176.870 0.032 0.000 1.074 263 L CA 3.597 58.455 54.840 0.030 0.000 0.760 263 L CB -0.692 41.398 42.059 0.051 0.000 0.889 263 L HN 0.858 nan 8.230 nan 0.000 0.433 264 S N -1.460 114.256 115.700 0.027 0.000 2.469 264 S HA -0.115 4.356 4.470 0.000 0.000 0.238 264 S C 1.751 176.368 174.600 0.029 0.000 0.998 264 S CA 1.213 59.432 58.200 0.031 0.000 0.957 264 S CB -0.812 62.401 63.200 0.021 0.000 0.764 264 S HN 0.543 nan 8.310 nan 0.000 0.514 265 L N 1.392 122.626 121.223 0.018 0.000 2.592 265 L HA 0.276 4.616 4.340 0.000 0.000 0.227 265 L C -0.159 176.714 176.870 0.005 0.000 1.127 265 L CA -0.231 54.619 54.840 0.017 0.000 0.884 265 L CB -0.008 42.057 42.059 0.010 0.000 1.065 265 L HN 0.162 nan 8.230 nan 0.000 0.457 266 V N 0.199 120.105 119.914 -0.014 0.000 2.432 266 V HA 0.107 4.227 4.120 0.000 0.000 0.275 266 V C 0.197 176.262 176.094 -0.049 0.000 1.043 266 V CA -0.901 61.348 62.300 -0.085 0.000 0.925 266 V CB 0.419 32.185 31.823 -0.095 0.000 0.985 266 V HN 0.345 nan 8.190 nan 0.000 0.466 267 H N 3.315 122.393 119.070 0.013 0.000 2.597 267 H HA 0.724 5.280 4.556 0.000 0.000 0.370 267 H C 0.487 175.819 175.328 0.008 0.000 1.281 267 H CA -0.003 56.053 56.048 0.013 0.000 1.422 267 H CB 0.267 30.035 29.762 0.010 0.000 1.524 267 H HN 0.789 nan 8.280 nan 0.000 0.607 268 A N 0.000 122.972 122.820 0.253 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.133 52.037 0.160 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