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 3ik7_1_B DATA FIRST_RESID 3 DATA SEQUENCE ARPKLHYPNG RGRMESVRWV LAAAGVEFDE EFLETKEQLY KLQDGNHLLF DATA SEQUENCE QQVPMVEIDG MKLVQTRSIL HYIADKHNLF GKNLKERTLI DMYVEGTLDL DATA SEQUENCE LELLIMHPFL KPDDQQKEVV NMAQKAIIRY FPVFEKILRG HGQSFLVGNQ DATA SEQUENCE LSLADVILLQ TILALEEKIP NILSAFPFLQ EYTVKLSNIP TIKRFLEPGS DATA SEQUENCE KKKPPPDEIY VRTVYNIFR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.603 177.584 0.031 0.000 1.274 3 A CA 0.000 52.053 52.037 0.027 0.000 0.836 3 A CB 0.000 19.022 19.000 0.036 0.000 0.831 4 R N -0.940 119.587 120.500 0.045 0.000 8.715 4 R HA -0.019 4.330 4.340 0.015 0.000 0.250 4 R C -3.300 173.038 176.300 0.064 0.000 0.805 4 R CA -0.304 55.830 56.100 0.057 0.000 2.124 4 R CB -0.869 29.456 30.300 0.041 0.000 1.136 4 R HN 0.567 nan 8.270 nan 0.000 1.033 5 P HA 0.120 nan 4.420 nan 0.000 0.268 5 P C -1.044 176.300 177.300 0.074 0.000 1.204 5 P CA 0.080 63.226 63.100 0.078 0.000 0.768 5 P CB 0.600 32.346 31.700 0.077 0.000 0.842 6 K N 3.045 123.458 120.400 0.022 0.000 2.323 6 K HA 0.431 4.760 4.320 0.015 0.000 0.259 6 K C -1.311 175.227 176.600 -0.104 0.000 0.947 6 K CA -0.757 55.498 56.287 -0.053 0.000 0.819 6 K CB 0.631 33.071 32.500 -0.099 0.000 1.109 6 K HN 0.225 nan 8.250 nan 0.000 0.429 7 L N 4.783 125.923 121.223 -0.138 0.000 2.282 7 L HA 0.313 4.662 4.340 0.015 0.000 0.288 7 L C -0.337 176.439 176.870 -0.156 0.000 1.033 7 L CA -0.257 54.535 54.840 -0.080 0.000 0.807 7 L CB 1.197 43.237 42.059 -0.032 0.000 1.209 7 L HN 0.562 nan 8.230 nan 0.000 0.423 8 H N 4.412 123.557 119.070 0.125 0.000 2.551 8 H HA 0.478 5.043 4.556 0.015 0.000 0.321 8 H C -1.334 174.208 175.328 0.356 0.000 1.028 8 H CA -0.326 55.831 56.048 0.183 0.000 1.215 8 H CB 1.509 31.354 29.762 0.138 0.000 1.414 8 H HN 0.504 nan 8.280 nan 0.000 0.480 9 Y N 3.028 123.506 120.300 0.296 0.000 2.732 9 Y HA 0.128 4.686 4.550 0.014 0.000 0.342 9 Y C -2.669 173.471 175.900 0.401 0.000 1.203 9 Y CA -1.770 56.531 58.100 0.335 0.000 1.092 9 Y CB 1.901 40.545 38.460 0.307 0.000 1.345 9 Y HN 0.364 nan 8.280 nan 0.000 0.458 10 P HA 0.085 nan 4.420 nan 0.000 0.274 10 P C -0.915 176.590 177.300 0.341 0.000 1.256 10 P CA -0.132 63.077 63.100 0.181 0.000 0.795 10 P CB 0.649 32.351 31.700 0.003 0.000 1.038 11 N N 0.009 118.711 118.700 0.003 0.000 2.605 11 N HA 0.392 5.142 4.740 0.015 0.000 0.258 11 N C -0.188 175.282 175.510 -0.067 0.000 1.156 11 N CA 0.362 53.107 53.050 -0.508 0.000 1.008 11 N CB -1.041 36.835 38.487 -1.019 0.000 1.354 11 N HN 0.684 nan 8.380 nan 0.000 0.509 12 G N 1.833 110.641 108.800 0.013 0.000 2.316 12 G HA2 0.095 4.064 3.960 0.015 0.000 0.296 12 G HA3 0.095 4.064 3.960 0.015 0.000 0.296 12 G C 0.178 175.003 174.900 -0.125 0.000 1.399 12 G CA -0.737 44.139 45.100 -0.373 0.000 0.833 12 G HN 0.356 nan 8.290 nan 0.000 0.565 13 R N -0.240 120.084 120.500 -0.293 0.000 2.065 13 R HA 0.286 4.635 4.340 0.015 0.000 0.224 13 R C 2.258 178.643 176.300 0.141 0.000 1.161 13 R CA 1.726 57.811 56.100 -0.025 0.000 0.923 13 R CB -0.899 29.377 30.300 -0.040 0.000 0.822 13 R HN 1.574 nan 8.270 nan 0.000 0.437 14 G N 0.658 109.603 108.800 0.242 0.000 2.627 14 G HA2 -0.406 3.563 3.960 0.015 0.000 0.312 14 G HA3 -0.406 3.563 3.960 0.015 0.000 0.312 14 G C 0.579 175.584 174.900 0.176 0.000 1.299 14 G CA 0.945 46.298 45.100 0.421 0.000 0.989 14 G HN 0.421 nan 8.290 nan 0.000 0.547 15 R N -0.871 119.697 120.500 0.113 0.000 2.210 15 R HA 0.227 4.577 4.340 0.015 0.000 0.203 15 R C 2.577 178.733 176.300 -0.240 0.000 1.010 15 R CA 1.076 57.151 56.100 -0.041 0.000 1.008 15 R CB -0.151 30.164 30.300 0.025 0.000 0.923 15 R HN 0.415 nan 8.270 nan 0.000 0.469 16 M N 1.274 120.495 119.600 -0.631 0.000 2.394 16 M HA -0.064 4.426 4.480 0.015 0.000 0.264 16 M C 1.695 177.866 176.300 -0.215 0.000 1.073 16 M CA 1.485 56.446 55.300 -0.566 0.000 1.111 16 M CB 0.060 32.076 32.600 -0.974 0.000 1.401 16 M HN -0.130 nan 8.290 nan 0.000 0.448 17 E N -0.459 119.689 120.200 -0.086 0.000 2.118 17 E HA -0.131 4.229 4.350 0.015 0.000 0.195 17 E C 1.778 178.496 176.600 0.196 0.000 0.992 17 E CA 1.826 58.291 56.400 0.109 0.000 0.804 17 E CB -0.258 29.544 29.700 0.171 0.000 0.741 17 E HN 0.553 nan 8.360 nan 0.000 0.458 18 S N -0.769 114.974 115.700 0.071 0.000 2.383 18 S HA -0.145 4.334 4.470 0.015 0.000 0.229 18 S C 1.977 176.579 174.600 0.003 0.000 1.030 18 S CA 1.204 59.425 58.200 0.036 0.000 1.002 18 S CB -0.245 62.923 63.200 -0.054 0.000 0.829 18 S HN 0.167 nan 8.310 nan 0.000 0.467 19 V N 1.948 121.816 119.914 -0.076 0.000 2.427 19 V HA -0.131 3.998 4.120 0.015 0.000 0.248 19 V C 2.412 178.359 176.094 -0.246 0.000 1.051 19 V CA 1.465 63.673 62.300 -0.153 0.000 1.048 19 V CB -0.630 31.084 31.823 -0.181 0.000 0.666 19 V HN 0.383 nan 8.190 nan 0.000 0.456 20 R N -1.235 119.134 120.500 -0.218 0.000 2.073 20 R HA -0.204 4.146 4.340 0.015 0.000 0.234 20 R C 2.195 178.260 176.300 -0.390 0.000 1.134 20 R CA 2.126 58.056 56.100 -0.285 0.000 0.952 20 R CB -0.504 29.856 30.300 0.100 0.000 0.850 20 R HN 0.507 nan 8.270 nan 0.000 0.433 21 W N 0.564 121.626 121.300 -0.397 0.000 2.318 21 W HA -0.229 4.440 4.660 0.015 0.000 0.313 21 W C 2.250 178.491 176.519 -0.464 0.000 1.221 21 W CA 1.225 58.231 57.345 -0.565 0.000 1.266 21 W CB -0.468 28.858 29.460 -0.224 0.000 1.150 21 W HN -0.140 nan 8.180 nan 0.000 0.496 22 V N 0.137 120.016 119.914 -0.059 0.000 2.453 22 V HA -0.261 3.868 4.120 0.015 0.000 0.247 22 V C 2.017 178.009 176.094 -0.170 0.000 1.048 22 V CA 1.423 63.666 62.300 -0.095 0.000 1.049 22 V CB -0.931 30.842 31.823 -0.084 0.000 0.672 22 V HN 0.181 nan 8.190 nan 0.000 0.457 23 L N 0.258 121.345 121.223 -0.226 0.000 2.017 23 L HA -0.148 4.201 4.340 0.015 0.000 0.208 23 L C 2.786 179.565 176.870 -0.152 0.000 1.073 23 L CA 1.682 56.397 54.840 -0.207 0.000 0.745 23 L CB -0.828 41.058 42.059 -0.288 0.000 0.894 23 L HN 0.348 nan 8.230 nan 0.000 0.432 24 A N 0.044 122.736 122.820 -0.213 0.000 1.883 24 A HA -0.206 4.124 4.320 0.015 0.000 0.217 24 A C 2.507 179.966 177.584 -0.209 0.000 1.186 24 A CA 1.858 53.751 52.037 -0.240 0.000 0.624 24 A CB -0.812 17.739 19.000 -0.747 0.000 0.822 24 A HN 0.415 nan 8.150 nan 0.000 0.444 25 A N -0.424 122.258 122.820 -0.231 0.000 1.972 25 A HA 0.199 4.528 4.320 0.015 0.000 0.219 25 A C 2.299 179.822 177.584 -0.101 0.000 1.169 25 A CA 1.864 53.838 52.037 -0.105 0.000 0.635 25 A CB -0.748 18.234 19.000 -0.030 0.000 0.810 25 A HN 1.115 nan 8.150 nan 0.000 0.446 26 A N -1.774 120.949 122.820 -0.162 0.000 2.208 26 A HA 0.408 4.737 4.320 0.015 0.000 0.209 26 A C 1.710 179.173 177.584 -0.201 0.000 1.161 26 A CA 1.172 53.076 52.037 -0.222 0.000 0.782 26 A CB -0.893 17.835 19.000 -0.454 0.000 0.816 26 A HN 1.908 nan 8.150 nan 0.000 0.477 27 G N -1.354 107.366 108.800 -0.134 0.000 2.149 27 G HA2 -0.148 3.821 3.960 0.015 0.000 0.235 27 G HA3 -0.148 3.821 3.960 0.015 0.000 0.235 27 G C -0.075 174.781 174.900 -0.074 0.000 1.018 27 G CA 0.103 45.155 45.100 -0.080 0.000 0.728 27 G HN 0.837 nan 8.290 nan 0.000 0.508 28 V N 0.701 120.565 119.914 -0.083 0.000 2.347 28 V HA 0.385 4.514 4.120 0.015 0.000 0.280 28 V C 0.643 176.802 176.094 0.108 0.000 1.021 28 V CA -0.780 61.509 62.300 -0.018 0.000 0.847 28 V CB 1.508 33.287 31.823 -0.073 0.000 0.990 28 V HN 0.426 nan 8.190 nan 0.000 0.444 29 E N 4.428 124.663 120.200 0.059 0.000 2.383 29 E HA 0.521 4.880 4.350 0.015 0.000 0.264 29 E C -0.874 175.789 176.600 0.105 0.000 1.050 29 E CA -0.020 56.380 56.400 0.001 0.000 0.896 29 E CB 1.037 30.706 29.700 -0.052 0.000 0.982 29 E HN 0.618 nan 8.360 nan 0.000 0.424 30 F N -0.727 119.205 119.950 -0.030 0.000 2.662 30 F HA 0.525 5.061 4.527 0.015 0.000 0.312 30 F C -0.827 174.942 175.800 -0.052 0.000 1.113 30 F CA -1.285 56.693 58.000 -0.037 0.000 0.951 30 F CB 1.237 40.214 39.000 -0.037 0.000 1.344 30 F HN 0.119 nan 8.300 nan 0.000 0.462 31 D N 0.545 121.016 120.400 0.119 0.000 2.326 31 D HA 0.426 5.076 4.640 0.015 0.000 0.248 31 D C -1.096 175.212 176.300 0.013 0.000 1.001 31 D CA -0.393 53.597 54.000 -0.016 0.000 0.961 31 D CB 2.066 42.828 40.800 -0.063 0.000 1.183 31 D HN 0.691 nan 8.370 nan 0.000 0.502 32 E N 0.297 120.383 120.200 -0.190 0.000 2.272 32 E HA 0.318 4.677 4.350 0.015 0.000 0.269 32 E C -0.886 175.360 176.600 -0.590 0.000 0.877 32 E CA -0.668 55.493 56.400 -0.397 0.000 0.755 32 E CB 2.715 32.062 29.700 -0.588 0.000 1.192 32 E HN 0.303 nan 8.360 nan 0.000 0.422 33 E N 3.423 123.310 120.200 -0.521 0.000 2.149 33 E HA 0.227 4.586 4.350 0.015 0.000 0.255 33 E C -1.242 175.264 176.600 -0.156 0.000 0.888 33 E CA -0.593 55.596 56.400 -0.350 0.000 0.742 33 E CB 0.548 30.087 29.700 -0.269 0.000 1.164 33 E HN 0.256 nan 8.360 nan 0.000 0.422 34 F N 3.603 123.592 119.950 0.066 0.000 2.427 34 F HA 0.230 4.767 4.527 0.017 0.000 0.352 34 F C 0.499 176.340 175.800 0.069 0.000 1.100 34 F CA -0.604 57.451 58.000 0.092 0.000 1.191 34 F CB 0.545 39.597 39.000 0.087 0.000 1.128 34 F HN 0.368 nan 8.300 nan 0.000 0.533 35 L N 4.700 126.084 121.223 0.268 0.000 2.325 35 L HA 0.204 4.554 4.340 0.015 0.000 0.284 35 L C 1.015 177.896 176.870 0.018 0.000 1.089 35 L CA -0.047 54.845 54.840 0.088 0.000 0.836 35 L CB 0.653 42.710 42.059 -0.003 0.000 1.184 35 L HN 0.629 nan 8.230 nan 0.000 0.444 36 E N 1.044 121.242 120.200 -0.004 0.000 2.413 36 E HA 0.072 4.431 4.350 0.015 0.000 0.203 36 E C 0.647 177.184 176.600 -0.105 0.000 0.957 36 E CA 0.378 56.754 56.400 -0.041 0.000 0.950 36 E CB 0.864 30.565 29.700 0.002 0.000 0.957 36 E HN 0.687 nan 8.360 nan 0.000 0.497 37 T N -2.430 112.047 114.554 -0.129 0.000 2.906 37 T HA 0.402 4.761 4.350 0.015 0.000 0.295 37 T C 0.745 175.280 174.700 -0.276 0.000 1.075 37 T CA -0.777 61.223 62.100 -0.166 0.000 1.005 37 T CB 2.862 71.669 68.868 -0.103 0.000 1.136 37 T HN -0.234 nan 8.240 nan 0.000 0.498 38 K N 0.242 120.451 120.400 -0.319 0.000 2.097 38 K HA -0.137 4.192 4.320 0.015 0.000 0.206 38 K C 2.068 178.266 176.600 -0.669 0.000 1.049 38 K CA 1.768 57.732 56.287 -0.537 0.000 0.933 38 K CB -0.104 32.145 32.500 -0.418 0.000 0.717 38 K HN 0.830 nan 8.250 nan 0.000 0.442 39 E N 0.386 120.412 120.200 -0.289 0.000 2.110 39 E HA -0.236 4.123 4.350 0.015 0.000 0.193 39 E C 1.879 178.434 176.600 -0.074 0.000 0.988 39 E CA 1.238 57.588 56.400 -0.083 0.000 0.804 39 E CB 0.127 29.838 29.700 0.017 0.000 0.745 39 E HN 0.356 nan 8.360 nan 0.000 0.458 40 Q N -0.001 119.734 119.800 -0.108 0.000 2.124 40 Q HA -0.168 4.182 4.340 0.015 0.000 0.202 40 Q C 2.264 178.221 176.000 -0.072 0.000 0.977 40 Q CA 1.205 56.974 55.803 -0.056 0.000 0.850 40 Q CB -0.111 28.604 28.738 -0.038 0.000 0.901 40 Q HN 0.283 nan 8.270 nan 0.000 0.429 41 L N -0.347 120.759 121.223 -0.196 0.000 2.017 41 L HA -0.195 4.154 4.340 0.015 0.000 0.208 41 L C 1.818 178.665 176.870 -0.038 0.000 1.073 41 L CA 1.823 56.561 54.840 -0.171 0.000 0.745 41 L CB -0.707 41.145 42.059 -0.345 0.000 0.894 41 L HN 0.173 nan 8.230 nan 0.000 0.432 42 Y N 0.050 120.331 120.300 -0.031 0.000 2.165 42 Y HA -0.231 4.328 4.550 0.015 0.000 0.286 42 Y C 2.696 178.580 175.900 -0.026 0.000 1.155 42 Y CA 1.200 59.286 58.100 -0.023 0.000 1.164 42 Y CB -0.977 37.467 38.460 -0.025 0.000 0.978 42 Y HN 0.184 nan 8.280 nan 0.000 0.513 43 K N 0.361 120.834 120.400 0.122 0.000 2.057 43 K HA -0.158 4.171 4.320 0.015 0.000 0.207 43 K C 2.120 178.724 176.600 0.007 0.000 1.049 43 K CA 0.932 57.249 56.287 0.050 0.000 0.931 43 K CB -0.716 31.807 32.500 0.038 0.000 0.714 43 K HN 0.296 nan 8.250 nan 0.000 0.440 44 L N 1.724 122.961 121.223 0.023 0.000 2.093 44 L HA -0.139 4.210 4.340 0.015 0.000 0.208 44 L C 2.237 179.101 176.870 -0.009 0.000 1.085 44 L CA 1.631 56.476 54.840 0.008 0.000 0.755 44 L CB -0.362 41.715 42.059 0.031 0.000 0.904 44 L HN 0.222 nan 8.230 nan 0.000 0.435 45 Q N -1.406 118.416 119.800 0.036 0.000 2.172 45 Q HA -0.192 4.158 4.340 0.015 0.000 0.200 45 Q C 1.788 177.787 176.000 -0.002 0.000 0.964 45 Q CA 1.286 57.114 55.803 0.042 0.000 0.855 45 Q CB -0.195 28.609 28.738 0.110 0.000 0.918 45 Q HN 0.537 nan 8.270 nan 0.000 0.444 46 D N 0.124 120.518 120.400 -0.011 0.000 2.178 46 D HA -0.105 4.544 4.640 0.015 0.000 0.202 46 D C 1.248 177.489 176.300 -0.098 0.000 0.974 46 D CA 1.178 55.153 54.000 -0.041 0.000 0.841 46 D CB 0.080 40.865 40.800 -0.026 0.000 0.953 46 D HN 0.292 nan 8.370 nan 0.000 0.478 47 G N -0.262 108.426 108.800 -0.187 0.000 3.434 47 G HA2 -0.018 3.951 3.960 0.015 0.000 0.258 47 G HA3 -0.018 3.951 3.960 0.015 0.000 0.258 47 G C 0.387 175.073 174.900 -0.356 0.000 1.128 47 G CA -0.244 44.659 45.100 -0.329 0.000 0.792 47 G HN 0.159 nan 8.290 nan 0.000 0.539 48 N N 0.114 118.711 118.700 -0.171 0.000 2.741 48 N HA -0.155 4.594 4.740 0.015 0.000 0.251 48 N C 0.465 176.003 175.510 0.047 0.000 1.112 48 N CA 0.942 53.954 53.050 -0.063 0.000 0.750 48 N CB -1.044 37.421 38.487 -0.037 0.000 1.119 48 N HN 0.478 nan 8.380 nan 0.000 0.561 49 H N -0.222 118.812 119.070 -0.061 0.000 2.544 49 H HA 0.287 4.852 4.556 0.015 0.000 0.269 49 H C 0.838 176.107 175.328 -0.098 0.000 0.970 49 H CA 0.489 56.484 56.048 -0.090 0.000 1.219 49 H CB 0.508 30.196 29.762 -0.124 0.000 1.421 49 H HN 0.281 nan 8.280 nan 0.000 0.555 50 L N 1.190 122.438 121.223 0.041 0.000 2.318 50 L HA 0.111 4.460 4.340 0.015 0.000 0.277 50 L C 0.981 177.817 176.870 -0.057 0.000 1.008 50 L CA -0.500 54.342 54.840 0.004 0.000 0.846 50 L CB 2.185 44.272 42.059 0.046 0.000 1.220 50 L HN 0.012 nan 8.230 nan 0.000 0.423 51 L N 3.484 124.609 121.223 -0.162 0.000 1.997 51 L HA -0.164 4.185 4.340 0.015 0.000 0.216 51 L C 1.167 177.744 176.870 -0.488 0.000 1.074 51 L CA 2.381 56.978 54.840 -0.404 0.000 0.763 51 L CB -0.235 41.447 42.059 -0.629 0.000 0.890 51 L HN 0.469 nan 8.230 nan 0.000 0.434 52 F N -0.547 119.421 119.950 0.030 0.000 2.708 52 F HA 0.297 4.834 4.527 0.016 0.000 0.300 52 F C 0.835 176.659 175.800 0.039 0.000 1.118 52 F CA -0.674 57.344 58.000 0.030 0.000 1.307 52 F CB -0.135 38.881 39.000 0.026 0.000 0.986 52 F HN 0.072 nan 8.300 nan 0.000 0.522 53 Q N -0.521 119.372 119.800 0.154 0.000 2.465 53 Q HA -0.234 4.115 4.340 0.015 0.000 0.248 53 Q C -0.260 175.831 176.000 0.151 0.000 0.819 53 Q CA 0.830 56.713 55.803 0.132 0.000 1.219 53 Q CB -1.785 27.030 28.738 0.128 0.000 1.472 53 Q HN 0.549 nan 8.270 nan 0.000 0.630 54 Q N -0.273 119.624 119.800 0.160 0.000 2.433 54 Q HA 0.720 5.069 4.340 0.015 0.000 0.279 54 Q C -0.003 176.096 176.000 0.165 0.000 1.105 54 Q CA -0.586 55.310 55.803 0.155 0.000 0.815 54 Q CB 2.627 31.443 28.738 0.131 0.000 1.403 54 Q HN 0.130 nan 8.270 nan 0.000 0.435 55 V N -1.930 118.102 119.914 0.197 0.000 2.975 55 V HA 0.655 4.784 4.120 0.015 0.000 0.318 55 V C -2.505 173.754 176.094 0.274 0.000 1.077 55 V CA -2.526 59.932 62.300 0.263 0.000 1.000 55 V CB 0.614 32.659 31.823 0.370 0.000 1.066 55 V HN 0.595 nan 8.190 nan 0.000 0.452 56 P HA 0.239 nan 4.420 nan 0.000 0.266 56 P C -0.616 176.792 177.300 0.180 0.000 1.195 56 P CA 0.188 63.438 63.100 0.250 0.000 0.768 56 P CB 0.227 31.947 31.700 0.034 0.000 0.838 57 M N 3.094 122.816 119.600 0.204 0.000 2.386 57 M HA 0.389 4.878 4.480 0.015 0.000 0.293 57 M C -1.996 174.413 176.300 0.181 0.000 1.120 57 M CA -0.890 54.496 55.300 0.142 0.000 0.909 57 M CB 2.380 35.038 32.600 0.096 0.000 1.661 57 M HN -0.010 nan 8.290 nan 0.000 0.452 58 V N 3.875 123.849 119.914 0.100 0.000 2.483 58 V HA 0.392 4.522 4.120 0.015 0.000 0.297 58 V C -0.509 175.617 176.094 0.053 0.000 1.027 58 V CA -0.758 61.590 62.300 0.080 0.000 0.855 58 V CB 1.947 33.773 31.823 0.005 0.000 0.995 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 E N 4.702 124.955 120.200 0.088 0.000 2.180 59 E HA 0.582 4.941 4.350 0.015 0.000 0.283 59 E C -0.701 175.908 176.600 0.015 0.000 1.061 59 E CA -0.025 56.394 56.400 0.032 0.000 0.861 59 E CB 1.718 31.454 29.700 0.060 0.000 1.056 59 E HN 0.595 nan 8.360 nan 0.000 0.407 60 I N 2.541 123.103 120.570 -0.013 0.000 2.644 60 I HA 0.118 4.297 4.170 0.015 0.000 0.291 60 I C -1.154 174.965 176.117 0.003 0.000 1.180 60 I CA -0.450 60.861 61.300 0.018 0.000 1.040 60 I CB 1.550 39.581 38.000 0.051 0.000 1.255 60 I HN 0.400 nan 8.210 nan 0.000 0.422 61 D N 5.659 126.090 120.400 0.051 0.000 2.751 61 D HA -0.191 4.459 4.640 0.015 0.000 0.233 61 D C 0.947 177.254 176.300 0.011 0.000 1.149 61 D CA 1.792 55.826 54.000 0.057 0.000 0.682 61 D CB -1.096 39.782 40.800 0.130 0.000 1.068 61 D HN 1.282 nan 8.370 nan 0.000 0.429 62 G N -1.450 107.347 108.800 -0.005 0.000 2.162 62 G HA2 -0.340 3.630 3.960 0.015 0.000 0.260 62 G HA3 -0.340 3.630 3.960 0.015 0.000 0.260 62 G C 0.339 175.211 174.900 -0.047 0.000 0.976 62 G CA 0.811 45.898 45.100 -0.021 0.000 0.655 62 G HN 0.464 nan 8.290 nan 0.000 0.533 63 M N -0.981 118.576 119.600 -0.072 0.000 2.716 63 M HA 0.556 5.045 4.480 0.015 0.000 0.307 63 M C -0.158 176.078 176.300 -0.106 0.000 1.223 63 M CA -0.726 54.511 55.300 -0.105 0.000 0.871 63 M CB 2.140 34.640 32.600 -0.167 0.000 1.739 63 M HN -0.056 nan 8.290 nan 0.000 0.475 64 K N 2.597 122.933 120.400 -0.107 0.000 2.484 64 K HA 0.538 4.868 4.320 0.015 0.000 0.226 64 K C -1.373 175.173 176.600 -0.089 0.000 1.031 64 K CA -0.199 56.032 56.287 -0.093 0.000 1.026 64 K CB 0.700 33.135 32.500 -0.107 0.000 1.412 64 K HN 0.545 nan 8.250 nan 0.000 0.492 65 L N 2.972 124.142 121.223 -0.087 0.000 2.350 65 L HA 0.499 4.848 4.340 0.015 0.000 0.275 65 L C 0.376 177.230 176.870 -0.026 0.000 1.099 65 L CA -0.917 53.871 54.840 -0.085 0.000 0.808 65 L CB 1.021 42.998 42.059 -0.136 0.000 1.149 65 L HN 0.237 nan 8.230 nan 0.000 0.442 66 V N -0.469 119.442 119.914 -0.005 0.000 3.158 66 V HA 0.612 4.741 4.120 0.015 0.000 0.311 66 V C -1.192 174.945 176.094 0.073 0.000 1.181 66 V CA -0.785 61.543 62.300 0.047 0.000 1.054 66 V CB 1.897 33.758 31.823 0.064 0.000 1.085 66 V HN 0.836 nan 8.190 nan 0.000 0.446 67 Q N 0.220 120.077 119.800 0.096 0.000 2.798 67 Q HA -0.127 4.222 4.340 0.015 0.000 0.167 67 Q C 0.836 176.845 176.000 0.015 0.000 1.478 67 Q CA 0.854 56.703 55.803 0.077 0.000 0.498 67 Q CB -1.589 27.216 28.738 0.112 0.000 0.665 67 Q HN 1.197 nan 8.270 nan 0.000 0.319 68 T N 2.022 116.572 114.554 -0.007 0.000 2.665 68 T HA -0.237 4.122 4.350 0.015 0.000 0.268 68 T C 1.743 176.378 174.700 -0.110 0.000 1.035 68 T CA 2.047 64.116 62.100 -0.052 0.000 1.151 68 T CB 0.004 68.842 68.868 -0.051 0.000 0.862 68 T HN 0.457 nan 8.240 nan 0.000 0.438 69 R N 0.888 121.307 120.500 -0.135 0.000 2.081 69 R HA -0.005 4.344 4.340 0.015 0.000 0.235 69 R C 2.967 178.948 176.300 -0.533 0.000 1.131 69 R CA 1.496 57.405 56.100 -0.319 0.000 0.960 69 R CB -0.354 29.828 30.300 -0.196 0.000 0.856 69 R HN 0.272 nan 8.270 nan 0.000 0.436 70 S N 0.947 116.534 115.700 -0.189 0.000 2.382 70 S HA -0.088 4.391 4.470 0.015 0.000 0.228 70 S C 1.981 176.595 174.600 0.024 0.000 1.027 70 S CA 1.045 59.238 58.200 -0.012 0.000 0.991 70 S CB -0.181 63.067 63.200 0.080 0.000 0.823 70 S HN 0.202 nan 8.310 nan 0.000 0.469 71 I N 1.481 122.040 120.570 -0.017 0.000 2.179 71 I HA -0.187 3.992 4.170 0.015 0.000 0.242 71 I C 2.096 178.239 176.117 0.044 0.000 1.088 71 I CA 1.145 62.459 61.300 0.024 0.000 1.357 71 I CB -0.415 37.575 38.000 -0.016 0.000 1.051 71 I HN 0.228 nan 8.210 nan 0.000 0.409 72 L N -0.307 120.872 121.223 -0.072 0.000 2.046 72 L HA -0.248 4.102 4.340 0.015 0.000 0.208 72 L C 2.558 179.431 176.870 0.006 0.000 1.077 72 L CA 1.668 56.457 54.840 -0.086 0.000 0.747 72 L CB -1.020 40.934 42.059 -0.176 0.000 0.896 72 L HN 0.346 nan 8.230 nan 0.000 0.432 73 H N -2.171 116.959 119.070 0.100 0.000 2.353 73 H HA -0.231 4.334 4.556 0.016 0.000 0.300 73 H C 2.127 177.602 175.328 0.244 0.000 1.090 73 H CA 1.627 57.813 56.048 0.229 0.000 1.327 73 H CB -0.072 29.897 29.762 0.345 0.000 1.383 73 H HN 0.241 nan 8.280 nan 0.000 0.508 74 Y N 1.390 121.820 120.300 0.217 0.000 2.145 74 Y HA -0.232 4.327 4.550 0.015 0.000 0.286 74 Y C 2.219 178.189 175.900 0.117 0.000 1.145 74 Y CA 1.458 59.643 58.100 0.141 0.000 1.148 74 Y CB -0.379 38.133 38.460 0.086 0.000 0.981 74 Y HN 0.077 nan 8.280 nan 0.000 0.507 75 I N -0.006 120.646 120.570 0.136 0.000 2.179 75 I HA -0.332 3.847 4.170 0.015 0.000 0.242 75 I C 2.691 178.844 176.117 0.061 0.000 1.088 75 I CA 1.239 62.592 61.300 0.088 0.000 1.357 75 I CB -0.805 37.264 38.000 0.115 0.000 1.051 75 I HN 0.336 nan 8.210 nan 0.000 0.409 76 A N 0.348 123.195 122.820 0.045 0.000 1.908 76 A HA -0.269 4.060 4.320 0.015 0.000 0.218 76 A C 1.982 179.617 177.584 0.085 0.000 1.181 76 A CA 2.208 54.263 52.037 0.029 0.000 0.627 76 A CB -0.633 18.290 19.000 -0.130 0.000 0.818 76 A HN 0.350 nan 8.150 nan 0.000 0.445 77 D N -0.523 119.941 120.400 0.107 0.000 2.219 77 D HA -0.068 4.582 4.640 0.015 0.000 0.205 77 D C 1.693 177.904 176.300 -0.148 0.000 0.970 77 D CA 0.816 54.834 54.000 0.029 0.000 0.851 77 D CB -0.048 40.757 40.800 0.008 0.000 0.943 77 D HN 0.258 nan 8.370 nan 0.000 0.488 78 K N -0.172 120.052 120.400 -0.293 0.000 2.365 78 K HA -0.011 4.319 4.320 0.015 0.000 0.197 78 K C 0.392 176.647 176.600 -0.575 0.000 1.042 78 K CA 0.533 56.532 56.287 -0.481 0.000 0.987 78 K CB 0.032 32.139 32.500 -0.655 0.000 0.779 78 K HN 0.353 nan 8.250 nan 0.000 0.484 79 H N -0.067 118.953 119.070 -0.083 0.000 2.651 79 H HA 0.192 4.758 4.556 0.015 0.000 0.241 79 H C -0.401 174.899 175.328 -0.046 0.000 1.225 79 H CA -0.327 55.687 56.048 -0.058 0.000 0.942 79 H CB -0.023 29.706 29.762 -0.055 0.000 1.996 79 H HN 0.131 nan 8.280 nan 0.000 0.600 80 N N 1.514 120.229 118.700 0.025 0.000 2.721 80 N HA -0.195 4.554 4.740 0.015 0.000 0.249 80 N C -0.407 175.114 175.510 0.018 0.000 1.072 80 N CA 0.217 53.277 53.050 0.016 0.000 0.710 80 N CB -0.612 37.873 38.487 -0.004 0.000 0.993 80 N HN 0.508 nan 8.380 nan 0.000 0.547 81 L N -0.273 120.973 121.223 0.037 0.000 2.818 81 L HA 0.242 4.591 4.340 0.015 0.000 0.243 81 L C 0.391 177.269 176.870 0.014 0.000 1.185 81 L CA -0.151 54.685 54.840 -0.007 0.000 0.988 81 L CB 0.142 42.175 42.059 -0.042 0.000 1.292 81 L HN 0.095 nan 8.230 nan 0.000 0.519 82 F N 1.088 121.023 119.950 -0.025 0.000 2.805 82 F HA 0.525 5.061 4.527 0.016 0.000 0.317 82 F C 1.136 176.913 175.800 -0.038 0.000 1.146 82 F CA -0.605 57.380 58.000 -0.025 0.000 1.265 82 F CB 0.081 39.064 39.000 -0.028 0.000 0.992 82 F HN 0.089 nan 8.300 nan 0.000 0.511 83 G N 1.538 110.435 108.800 0.162 0.000 2.796 83 G HA2 -0.256 3.713 3.960 0.015 0.000 0.226 83 G HA3 -0.256 3.713 3.960 0.015 0.000 0.226 83 G C 0.637 175.554 174.900 0.029 0.000 1.381 83 G CA -0.240 44.906 45.100 0.076 0.000 0.867 83 G HN 0.133 nan 8.290 nan 0.000 0.552 84 K N 0.657 121.059 120.400 0.005 0.000 2.373 84 K HA 0.163 4.492 4.320 0.015 0.000 0.200 84 K C 0.827 177.411 176.600 -0.027 0.000 1.054 84 K CA 1.070 57.349 56.287 -0.013 0.000 1.065 84 K CB 0.532 33.025 32.500 -0.012 0.000 0.886 84 K HN 0.894 nan 8.250 nan 0.000 0.546 85 N N -1.689 116.991 118.700 -0.033 0.000 3.116 85 N HA 0.033 4.782 4.740 0.015 0.000 0.244 85 N C 0.226 175.697 175.510 -0.066 0.000 1.485 85 N CA -0.729 52.292 53.050 -0.047 0.000 0.884 85 N CB 0.212 38.681 38.487 -0.031 0.000 1.415 85 N HN -0.224 nan 8.380 nan 0.000 0.524 86 L N 0.163 121.342 121.223 -0.074 0.000 2.079 86 L HA 0.032 4.381 4.340 0.015 0.000 0.210 86 L C 1.614 178.441 176.870 -0.071 0.000 1.081 86 L CA 1.920 56.706 54.840 -0.091 0.000 0.752 86 L CB -0.737 41.275 42.059 -0.079 0.000 0.896 86 L HN 0.584 nan 8.230 nan 0.000 0.433 87 K N -0.017 120.356 120.400 -0.045 0.000 2.026 87 K HA -0.169 4.160 4.320 0.015 0.000 0.208 87 K C 2.015 178.598 176.600 -0.028 0.000 1.048 87 K CA 1.864 58.133 56.287 -0.030 0.000 0.929 87 K CB -0.417 32.075 32.500 -0.013 0.000 0.713 87 K HN 0.538 nan 8.250 nan 0.000 0.439 88 E N 0.408 120.599 120.200 -0.015 0.000 2.072 88 E HA -0.142 4.218 4.350 0.015 0.000 0.191 88 E C 2.284 178.894 176.600 0.017 0.000 0.985 88 E CA 0.586 56.991 56.400 0.008 0.000 0.801 88 E CB -0.077 29.640 29.700 0.027 0.000 0.750 88 E HN 0.214 nan 8.360 nan 0.000 0.452 89 R N 0.637 121.132 120.500 -0.009 0.000 2.083 89 R HA -0.157 4.192 4.340 0.015 0.000 0.237 89 R C 2.248 178.547 176.300 -0.002 0.000 1.137 89 R CA 2.035 58.120 56.100 -0.024 0.000 0.951 89 R CB -0.301 29.827 30.300 -0.287 0.000 0.851 89 R HN 0.117 nan 8.270 nan 0.000 0.434 90 T N 1.744 116.257 114.554 -0.069 0.000 2.684 90 T HA -0.171 4.188 4.350 0.015 0.000 0.267 90 T C 1.865 176.502 174.700 -0.104 0.000 1.036 90 T CA 1.599 63.658 62.100 -0.068 0.000 1.148 90 T CB -0.230 68.597 68.868 -0.068 0.000 0.863 90 T HN 0.181 nan 8.240 nan 0.000 0.436 91 L N 0.129 121.250 121.223 -0.170 0.000 1.989 91 L HA -0.082 4.267 4.340 0.015 0.000 0.211 91 L C 2.560 179.044 176.870 -0.644 0.000 1.071 91 L CA 1.367 55.926 54.840 -0.467 0.000 0.749 91 L CB -0.654 41.181 42.059 -0.372 0.000 0.890 91 L HN 0.252 nan 8.230 nan 0.000 0.431 92 I N -0.085 120.358 120.570 -0.212 0.000 2.151 92 I HA -0.358 3.821 4.170 0.015 0.000 0.243 92 I C 2.390 178.536 176.117 0.047 0.000 1.080 92 I CA 1.569 62.858 61.300 -0.019 0.000 1.339 92 I CB -0.407 37.679 38.000 0.143 0.000 1.039 92 I HN 0.362 nan 8.210 nan 0.000 0.409 93 D N 0.811 121.304 120.400 0.155 0.000 2.084 93 D HA -0.200 4.449 4.640 0.015 0.000 0.194 93 D C 2.323 178.696 176.300 0.122 0.000 0.990 93 D CA 1.692 55.809 54.000 0.196 0.000 0.826 93 D CB -0.082 40.827 40.800 0.183 0.000 0.971 93 D HN 0.210 nan 8.370 nan 0.000 0.453 94 M N -0.659 118.966 119.600 0.042 0.000 2.086 94 M HA -0.209 4.280 4.480 0.015 0.000 0.261 94 M C 2.226 178.684 176.300 0.264 0.000 1.067 94 M CA 1.138 56.498 55.300 0.099 0.000 1.116 94 M CB -0.411 32.210 32.600 0.035 0.000 1.348 94 M HN 0.131 nan 8.290 nan 0.000 0.407 95 Y N -0.193 120.227 120.300 0.201 0.000 2.181 95 Y HA -0.159 4.400 4.550 0.015 0.000 0.288 95 Y C 2.574 178.595 175.900 0.202 0.000 1.146 95 Y CA 0.748 59.023 58.100 0.293 0.000 1.164 95 Y CB -1.647 37.000 38.460 0.313 0.000 0.982 95 Y HN -0.014 nan 8.280 nan 0.000 0.515 96 V N 0.172 120.239 119.914 0.255 0.000 2.295 96 V HA -0.227 3.902 4.120 0.015 0.000 0.246 96 V C 2.375 178.540 176.094 0.119 0.000 1.049 96 V CA 1.984 64.357 62.300 0.122 0.000 1.024 96 V CB -0.406 31.454 31.823 0.061 0.000 0.648 96 V HN 0.294 nan 8.190 nan 0.000 0.447 97 E N 0.494 120.786 120.200 0.154 0.000 2.077 97 E HA -0.148 4.212 4.350 0.015 0.000 0.193 97 E C 2.346 179.027 176.600 0.135 0.000 0.989 97 E CA 1.451 57.930 56.400 0.131 0.000 0.800 97 E CB -0.837 28.947 29.700 0.141 0.000 0.746 97 E HN 0.602 nan 8.360 nan 0.000 0.452 98 G N 0.674 109.602 108.800 0.214 0.000 2.446 98 G HA2 -0.280 3.690 3.960 0.015 0.000 0.217 98 G HA3 -0.280 3.690 3.960 0.015 0.000 0.217 98 G C 1.699 176.632 174.900 0.056 0.000 1.168 98 G CA 1.634 46.905 45.100 0.285 0.000 0.771 98 G HN 0.264 nan 8.290 nan 0.000 0.551 99 T N 1.292 115.883 114.554 0.060 0.000 2.867 99 T HA 0.022 4.381 4.350 0.015 0.000 0.268 99 T C 2.393 176.995 174.700 -0.163 0.000 1.057 99 T CA 0.681 62.713 62.100 -0.112 0.000 1.136 99 T CB -0.136 68.708 68.868 -0.039 0.000 0.874 99 T HN 0.146 nan 8.240 nan 0.000 0.466 100 L N 0.899 122.078 121.223 -0.074 0.000 2.201 100 L HA -0.084 4.265 4.340 0.015 0.000 0.212 100 L C 2.294 179.122 176.870 -0.070 0.000 1.105 100 L CA 0.928 55.729 54.840 -0.066 0.000 0.775 100 L CB -0.487 41.556 42.059 -0.026 0.000 0.913 100 L HN 0.145 nan 8.230 nan 0.000 0.440 101 D N -0.100 120.260 120.400 -0.066 0.000 2.178 101 D HA -0.156 4.493 4.640 0.015 0.000 0.202 101 D C 2.031 178.260 176.300 -0.119 0.000 0.974 101 D CA 0.965 54.943 54.000 -0.038 0.000 0.841 101 D CB 0.107 40.947 40.800 0.067 0.000 0.953 101 D HN 0.177 nan 8.370 nan 0.000 0.478 102 L N 0.365 121.392 121.223 -0.326 0.000 2.068 102 L HA -0.008 4.341 4.340 0.015 0.000 0.204 102 L C 2.037 178.802 176.870 -0.175 0.000 1.076 102 L CA 1.032 55.670 54.840 -0.337 0.000 0.753 102 L CB -0.659 41.019 42.059 -0.636 0.000 0.910 102 L HN -0.052 nan 8.230 nan 0.000 0.439 103 L N 0.053 121.181 121.223 -0.158 0.000 2.127 103 L HA -0.220 4.129 4.340 0.015 0.000 0.211 103 L C 2.412 179.257 176.870 -0.042 0.000 1.089 103 L CA 1.896 56.681 54.840 -0.093 0.000 0.757 103 L CB -0.744 41.260 42.059 -0.091 0.000 0.899 103 L HN 0.464 nan 8.230 nan 0.000 0.434 104 E N -0.433 119.747 120.200 -0.033 0.000 2.171 104 E HA -0.240 4.119 4.350 0.015 0.000 0.197 104 E C 2.049 178.668 176.600 0.032 0.000 0.997 104 E CA 1.696 58.101 56.400 0.009 0.000 0.810 104 E CB -0.361 29.346 29.700 0.011 0.000 0.738 104 E HN 0.628 nan 8.360 nan 0.000 0.467 105 L N -0.411 120.821 121.223 0.014 0.000 2.156 105 L HA -0.118 4.231 4.340 0.015 0.000 0.208 105 L C 2.140 179.046 176.870 0.060 0.000 1.095 105 L CA 0.399 55.263 54.840 0.040 0.000 0.770 105 L CB -0.411 41.659 42.059 0.019 0.000 0.914 105 L HN 0.230 nan 8.230 nan 0.000 0.439 106 L N -0.221 121.014 121.223 0.020 0.000 2.109 106 L HA -0.124 4.225 4.340 0.015 0.000 0.207 106 L C 2.469 179.379 176.870 0.068 0.000 1.086 106 L CA 1.730 56.579 54.840 0.014 0.000 0.760 106 L CB -0.670 41.372 42.059 -0.029 0.000 0.910 106 L HN 0.258 nan 8.230 nan 0.000 0.437 107 I N -0.708 119.909 120.570 0.079 0.000 2.286 107 I HA -0.289 3.890 4.170 0.015 0.000 0.248 107 I C 2.321 178.558 176.117 0.200 0.000 1.115 107 I CA 1.028 62.409 61.300 0.135 0.000 1.392 107 I CB -0.062 38.010 38.000 0.120 0.000 1.065 107 I HN 0.211 nan 8.210 nan 0.000 0.418 108 M N -0.995 118.711 119.600 0.177 0.000 2.476 108 M HA -0.070 4.419 4.480 0.015 0.000 0.262 108 M C 2.144 178.535 176.300 0.153 0.000 1.111 108 M CA 1.158 56.596 55.300 0.230 0.000 1.127 108 M CB -1.542 31.158 32.600 0.166 0.000 1.376 108 M HN 0.301 nan 8.290 nan 0.000 0.465 109 H N 1.771 120.845 119.070 0.007 0.000 2.297 109 H HA -0.177 4.392 4.556 0.021 0.000 0.289 109 H C -1.012 174.233 175.328 -0.138 0.000 1.105 109 H CA 2.655 58.678 56.048 -0.042 0.000 1.219 109 H CB -1.176 28.560 29.762 -0.044 0.000 1.351 109 H HN 0.147 nan 8.280 nan 0.000 0.481 110 P HA -0.125 nan 4.420 nan 0.000 0.223 110 P C 0.497 177.400 177.300 -0.662 0.000 1.144 110 P CA 1.295 64.052 63.100 -0.572 0.000 0.783 110 P CB -0.354 30.827 31.700 -0.864 0.000 0.771 111 F N -2.143 117.790 119.950 -0.028 0.000 2.653 111 F HA 0.255 4.790 4.527 0.013 0.000 0.304 111 F C 0.939 176.761 175.800 0.038 0.000 1.092 111 F CA -0.535 57.462 58.000 -0.003 0.000 1.279 111 F CB -0.549 38.408 39.000 -0.073 0.000 1.044 111 F HN -0.234 nan 8.300 nan 0.000 0.564 112 L N 0.426 121.676 121.223 0.044 0.000 2.357 112 L HA 0.359 4.708 4.340 0.015 0.000 0.273 112 L C 0.426 177.297 176.870 0.002 0.000 1.080 112 L CA -1.099 53.756 54.840 0.025 0.000 0.803 112 L CB 0.865 42.901 42.059 -0.039 0.000 1.174 112 L HN -0.139 nan 8.230 nan 0.000 0.443 113 K N 2.717 123.134 120.400 0.029 0.000 2.559 113 K HA -0.058 4.271 4.320 0.015 0.000 0.279 113 K C -1.622 174.967 176.600 -0.018 0.000 0.967 113 K CA -0.506 55.790 56.287 0.015 0.000 1.000 113 K CB 0.107 32.619 32.500 0.020 0.000 0.890 113 K HN 0.268 nan 8.250 nan 0.000 0.501 114 P HA -0.226 nan 4.420 nan 0.000 0.216 114 P C 0.634 177.930 177.300 -0.007 0.000 1.153 114 P CA 1.247 64.336 63.100 -0.019 0.000 0.858 114 P CB 0.175 31.874 31.700 -0.001 0.000 0.789 115 D N -0.371 120.031 120.400 0.003 0.000 2.092 115 D HA -0.185 4.465 4.640 0.015 0.000 0.193 115 D C 1.400 177.707 176.300 0.012 0.000 0.994 115 D CA 1.436 55.442 54.000 0.010 0.000 0.828 115 D CB -0.700 40.107 40.800 0.012 0.000 0.963 115 D HN 0.004 nan 8.370 nan 0.000 0.450 116 D N -0.021 120.383 120.400 0.006 0.000 2.219 116 D HA -0.105 4.544 4.640 0.015 0.000 0.205 116 D C 2.190 178.492 176.300 0.003 0.000 0.970 116 D CA 0.475 54.481 54.000 0.010 0.000 0.851 116 D CB -0.238 40.569 40.800 0.013 0.000 0.943 116 D HN 0.474 nan 8.370 nan 0.000 0.488 117 Q N 0.100 119.874 119.800 -0.044 0.000 2.096 117 Q HA -0.168 4.181 4.340 0.015 0.000 0.204 117 Q C 2.143 178.207 176.000 0.107 0.000 0.982 117 Q CA 0.975 56.724 55.803 -0.091 0.000 0.850 117 Q CB 0.022 28.601 28.738 -0.266 0.000 0.901 117 Q HN 0.321 nan 8.270 nan 0.000 0.422 118 Q N 0.780 120.625 119.800 0.075 0.000 2.046 118 Q HA -0.132 4.217 4.340 0.015 0.000 0.200 118 Q C 1.900 177.943 176.000 0.071 0.000 0.975 118 Q CA 1.170 57.023 55.803 0.082 0.000 0.836 118 Q CB -0.238 28.531 28.738 0.052 0.000 0.896 118 Q HN 0.295 nan 8.270 nan 0.000 0.428 119 K N 0.556 120.989 120.400 0.054 0.000 2.113 119 K HA -0.223 4.106 4.320 0.015 0.000 0.208 119 K C 1.997 178.632 176.600 0.059 0.000 1.047 119 K CA 1.466 57.782 56.287 0.047 0.000 0.928 119 K CB 0.025 32.547 32.500 0.037 0.000 0.716 119 K HN 0.026 nan 8.250 nan 0.000 0.446 120 E N 0.163 120.415 120.200 0.087 0.000 2.152 120 E HA -0.086 4.274 4.350 0.015 0.000 0.192 120 E C 1.635 178.291 176.600 0.094 0.000 0.983 120 E CA 0.634 57.097 56.400 0.105 0.000 0.818 120 E CB 0.135 29.933 29.700 0.163 0.000 0.758 120 E HN 0.012 nan 8.360 nan 0.000 0.467 121 V N -0.294 119.680 119.914 0.100 0.000 2.407 121 V HA -0.215 3.914 4.120 0.015 0.000 0.248 121 V C 2.257 178.366 176.094 0.024 0.000 1.055 121 V CA 1.409 63.730 62.300 0.034 0.000 1.049 121 V CB -0.315 31.525 31.823 0.027 0.000 0.662 121 V HN 0.164 nan 8.190 nan 0.000 0.455 122 V N 0.610 120.545 119.914 0.035 0.000 2.270 122 V HA -0.262 3.867 4.120 0.015 0.000 0.245 122 V C 2.381 178.488 176.094 0.021 0.000 1.043 122 V CA 2.415 64.732 62.300 0.027 0.000 1.014 122 V CB -0.954 30.886 31.823 0.029 0.000 0.645 122 V HN 0.651 nan 8.190 nan 0.000 0.447 123 N N 0.150 118.866 118.700 0.026 0.000 2.094 123 N HA -0.225 4.524 4.740 0.015 0.000 0.191 123 N C 1.798 177.314 175.510 0.011 0.000 1.023 123 N CA 2.132 55.196 53.050 0.022 0.000 0.857 123 N CB -0.291 38.216 38.487 0.033 0.000 1.013 123 N HN 0.430 nan 8.380 nan 0.000 0.426 124 M N -0.378 119.224 119.600 0.003 0.000 2.080 124 M HA -0.153 4.336 4.480 0.015 0.000 0.260 124 M C 2.223 178.491 176.300 -0.053 0.000 1.068 124 M CA 1.815 57.098 55.300 -0.029 0.000 1.109 124 M CB -0.430 32.146 32.600 -0.041 0.000 1.342 124 M HN 0.310 nan 8.290 nan 0.000 0.405 125 A N 0.079 122.884 122.820 -0.025 0.000 1.883 125 A HA -0.239 4.090 4.320 0.015 0.000 0.217 125 A C 1.989 179.562 177.584 -0.018 0.000 1.186 125 A CA 1.795 53.824 52.037 -0.014 0.000 0.624 125 A CB -0.832 18.180 19.000 0.020 0.000 0.822 125 A HN 0.588 nan 8.150 nan 0.000 0.444 126 Q N -0.538 119.259 119.800 -0.005 0.000 2.061 126 Q HA -0.182 4.167 4.340 0.015 0.000 0.204 126 Q C 2.133 178.118 176.000 -0.025 0.000 0.984 126 Q CA 1.523 57.325 55.803 -0.002 0.000 0.846 126 Q CB -0.208 28.532 28.738 0.003 0.000 0.902 126 Q HN 0.475 nan 8.270 nan 0.000 0.421 127 K N 0.500 120.886 120.400 -0.023 0.000 2.026 127 K HA -0.100 4.229 4.320 0.015 0.000 0.208 127 K C 2.111 178.688 176.600 -0.039 0.000 1.048 127 K CA 1.243 57.534 56.287 0.007 0.000 0.929 127 K CB -0.462 32.100 32.500 0.103 0.000 0.713 127 K HN 0.180 nan 8.250 nan 0.000 0.439 128 A N 1.485 124.176 122.820 -0.215 0.000 1.883 128 A HA -0.139 4.190 4.320 0.015 0.000 0.217 128 A C 2.270 179.492 177.584 -0.603 0.000 1.186 128 A CA 1.448 53.052 52.037 -0.722 0.000 0.624 128 A CB -0.577 17.835 19.000 -0.980 0.000 0.822 128 A HN 0.216 nan 8.150 nan 0.000 0.444 129 I N -0.959 119.502 120.570 -0.182 0.000 2.500 129 I HA -0.109 4.070 4.170 0.015 0.000 0.252 129 I C 1.935 178.153 176.117 0.168 0.000 1.142 129 I CA 0.667 62.056 61.300 0.148 0.000 1.451 129 I CB 0.012 38.157 38.000 0.242 0.000 1.093 129 I HN 0.239 nan 8.210 nan 0.000 0.430 130 I N -0.082 120.502 120.570 0.023 0.000 3.172 130 I HA -0.013 4.167 4.170 0.015 0.000 0.278 130 I C 2.428 178.487 176.117 -0.096 0.000 1.174 130 I CA 1.025 62.325 61.300 0.001 0.000 1.445 130 I CB -0.456 37.535 38.000 -0.015 0.000 1.175 130 I HN 0.152 nan 8.210 nan 0.000 0.447 131 R N -0.839 119.540 120.500 -0.201 0.000 2.123 131 R HA -0.034 4.315 4.340 0.015 0.000 0.209 131 R C 1.914 177.859 176.300 -0.591 0.000 1.078 131 R CA 1.043 56.883 56.100 -0.434 0.000 1.028 131 R CB 0.155 30.084 30.300 -0.617 0.000 0.939 131 R HN 0.092 nan 8.270 nan 0.000 0.463 132 Y N -1.523 118.657 120.300 -0.201 0.000 2.472 132 Y HA 0.150 4.708 4.550 0.013 0.000 0.288 132 Y C 1.744 177.545 175.900 -0.165 0.000 1.154 132 Y CA 0.158 58.127 58.100 -0.219 0.000 1.238 132 Y CB -0.285 38.112 38.460 -0.104 0.000 1.287 132 Y HN -0.115 nan 8.280 nan 0.000 0.524 133 F N 0.670 120.538 119.950 -0.136 0.000 2.126 133 F HA -0.077 4.462 4.527 0.019 0.000 0.299 133 F C -0.648 174.962 175.800 -0.316 0.000 1.096 133 F CA 0.541 58.314 58.000 -0.378 0.000 1.255 133 F CB -2.364 35.984 39.000 -1.086 0.000 0.997 133 F HN 0.068 nan 8.300 nan 0.000 0.479 134 P HA -0.109 nan 4.420 nan 0.000 0.218 134 P C 2.109 179.368 177.300 -0.069 0.000 1.149 134 P CA 1.110 64.281 63.100 0.118 0.000 0.817 134 P CB 0.032 31.800 31.700 0.113 0.000 0.785 135 V N -1.228 118.535 119.914 -0.251 0.000 2.261 135 V HA -0.231 3.899 4.120 0.015 0.000 0.246 135 V C 2.098 177.949 176.094 -0.405 0.000 1.047 135 V CA 1.888 63.943 62.300 -0.410 0.000 1.015 135 V CB -1.395 30.022 31.823 -0.678 0.000 0.642 135 V HN -0.024 nan 8.190 nan 0.000 0.446 136 F N 0.535 120.368 119.950 -0.195 0.000 2.259 136 F HA -0.052 4.483 4.527 0.014 0.000 0.298 136 F C 2.411 178.044 175.800 -0.278 0.000 1.088 136 F CA 1.367 59.186 58.000 -0.302 0.000 1.358 136 F CB -0.807 38.013 39.000 -0.300 0.000 1.040 136 F HN 0.200 nan 8.300 nan 0.000 0.505 137 E N 0.997 121.191 120.200 -0.010 0.000 2.051 137 E HA -0.222 4.137 4.350 0.015 0.000 0.192 137 E C 2.220 178.759 176.600 -0.102 0.000 0.991 137 E CA 1.598 58.011 56.400 0.022 0.000 0.799 137 E CB -0.188 29.658 29.700 0.244 0.000 0.748 137 E HN 0.273 nan 8.360 nan 0.000 0.449 138 K N -0.094 120.239 120.400 -0.113 0.000 2.057 138 K HA -0.124 4.205 4.320 0.015 0.000 0.207 138 K C 2.163 178.612 176.600 -0.252 0.000 1.049 138 K CA 1.561 57.744 56.287 -0.172 0.000 0.931 138 K CB -0.240 32.182 32.500 -0.130 0.000 0.714 138 K HN 0.179 nan 8.250 nan 0.000 0.440 139 I N 1.036 121.451 120.570 -0.260 0.000 2.163 139 I HA -0.331 3.848 4.170 0.015 0.000 0.243 139 I C 2.115 177.877 176.117 -0.592 0.000 1.085 139 I CA 1.318 62.392 61.300 -0.377 0.000 1.347 139 I CB -0.144 37.688 38.000 -0.281 0.000 1.044 139 I HN 0.193 nan 8.210 nan 0.000 0.408 140 L N -0.230 120.754 121.223 -0.399 0.000 2.156 140 L HA -0.138 4.211 4.340 0.015 0.000 0.208 140 L C 2.698 179.357 176.870 -0.351 0.000 1.095 140 L CA 0.939 55.605 54.840 -0.290 0.000 0.770 140 L CB -0.470 41.492 42.059 -0.161 0.000 0.914 140 L HN 0.187 nan 8.230 nan 0.000 0.439 141 R N 0.169 120.317 120.500 -0.587 0.000 2.092 141 R HA -0.105 4.244 4.340 0.015 0.000 0.231 141 R C 2.201 178.230 176.300 -0.452 0.000 1.119 141 R CA 1.318 56.861 56.100 -0.928 0.000 0.970 141 R CB -0.309 29.420 30.300 -0.951 0.000 0.864 141 R HN 0.357 nan 8.270 nan 0.000 0.440 142 G N 0.132 108.733 108.800 -0.331 0.000 2.434 142 G HA2 -0.277 3.692 3.960 0.015 0.000 0.214 142 G HA3 -0.277 3.692 3.960 0.015 0.000 0.214 142 G C 1.148 176.007 174.900 -0.068 0.000 1.202 142 G CA 1.073 46.059 45.100 -0.190 0.000 0.788 142 G HN 0.625 nan 8.290 nan 0.000 0.539 143 H N -0.945 118.089 119.070 -0.060 0.000 2.553 143 H HA 0.327 4.892 4.556 0.016 0.000 0.265 143 H C 1.909 177.233 175.328 -0.007 0.000 0.964 143 H CA -0.137 55.901 56.048 -0.015 0.000 1.156 143 H CB -0.467 29.306 29.762 0.019 0.000 1.411 143 H HN 0.509 nan 8.280 nan 0.000 0.558 144 G N 0.062 109.021 108.800 0.264 0.000 2.245 144 G HA2 -0.364 3.605 3.960 0.015 0.000 0.264 144 G HA3 -0.364 3.605 3.960 0.015 0.000 0.264 144 G C 0.350 175.369 174.900 0.198 0.000 0.985 144 G CA 0.537 45.743 45.100 0.175 0.000 0.625 144 G HN 0.614 nan 8.290 nan 0.000 0.536 145 Q N 0.047 119.997 119.800 0.250 0.000 2.407 145 Q HA 0.583 4.932 4.340 0.015 0.000 0.214 145 Q C 1.270 177.312 176.000 0.069 0.000 1.043 145 Q CA 0.288 56.122 55.803 0.052 0.000 0.983 145 Q CB 0.655 29.291 28.738 -0.170 0.000 1.211 145 Q HN 0.222 nan 8.270 nan 0.000 0.564 146 S N -0.277 115.341 115.700 -0.136 0.000 2.575 146 S HA 0.170 4.649 4.470 0.015 0.000 0.215 146 S C -0.603 173.702 174.600 -0.491 0.000 0.966 146 S CA 0.154 58.151 58.200 -0.339 0.000 0.911 146 S CB 0.127 62.947 63.200 -0.634 0.000 0.780 146 S HN 0.282 nan 8.310 nan 0.000 0.514 147 F N -0.256 119.837 119.950 0.238 0.000 2.563 147 F HA 0.487 5.023 4.527 0.015 0.000 0.316 147 F C 0.810 176.770 175.800 0.267 0.000 1.076 147 F CA -1.315 56.838 58.000 0.255 0.000 0.921 147 F CB 0.963 40.040 39.000 0.129 0.000 1.209 147 F HN -0.208 nan 8.300 nan 0.000 0.462 148 L N 0.883 122.378 121.223 0.454 0.000 2.093 148 L HA 0.030 4.380 4.340 0.015 0.000 0.208 148 L C -0.073 177.092 176.870 0.492 0.000 1.085 148 L CA 0.966 56.034 54.840 0.380 0.000 0.755 148 L CB -0.239 41.977 42.059 0.262 0.000 0.904 148 L HN 0.288 nan 8.230 nan 0.000 0.435 149 V N -0.928 119.211 119.914 0.375 0.000 2.686 149 V HA 0.527 4.656 4.120 0.015 0.000 0.306 149 V C 0.665 176.851 176.094 0.152 0.000 1.065 149 V CA -0.255 62.207 62.300 0.270 0.000 0.894 149 V CB 1.317 33.275 31.823 0.226 0.000 1.004 149 V HN 0.349 nan 8.190 nan 0.000 0.424 150 G N 4.337 113.194 108.800 0.096 0.000 2.166 150 G HA2 -0.338 3.631 3.960 0.015 0.000 0.260 150 G HA3 -0.338 3.631 3.960 0.015 0.000 0.260 150 G C 0.603 175.519 174.900 0.028 0.000 0.986 150 G CA 0.787 45.912 45.100 0.042 0.000 0.683 150 G HN 1.428 nan 8.290 nan 0.000 0.527 151 N N -1.044 117.703 118.700 0.078 0.000 2.710 151 N HA -0.183 4.566 4.740 0.015 0.000 0.249 151 N C 0.226 175.783 175.510 0.079 0.000 1.059 151 N CA 2.387 55.556 53.050 0.197 0.000 0.720 151 N CB -1.020 37.527 38.487 0.100 0.000 0.983 151 N HN 1.436 nan 8.380 nan 0.000 0.544 152 Q N -1.738 117.900 119.800 -0.271 0.000 2.418 152 Q HA 0.524 4.873 4.340 0.015 0.000 0.282 152 Q C -0.822 174.534 176.000 -1.074 0.000 1.044 152 Q CA -1.190 54.135 55.803 -0.798 0.000 0.813 152 Q CB 0.852 29.387 28.738 -0.339 0.000 1.428 152 Q HN 0.089 nan 8.270 nan 0.000 0.402 153 L N 2.492 122.928 121.223 -1.313 0.000 2.601 153 L HA 0.268 4.617 4.340 0.015 0.000 0.277 153 L C -0.564 176.154 176.870 -0.253 0.000 1.219 153 L CA 1.270 55.734 54.840 -0.627 0.000 0.915 153 L CB 0.631 42.495 42.059 -0.325 0.000 1.160 153 L HN 0.864 nan 8.230 nan 0.000 0.494 154 S N 3.755 119.400 115.700 -0.091 0.000 2.704 154 S HA 0.407 4.886 4.470 0.015 0.000 0.296 154 S C 0.494 175.060 174.600 -0.056 0.000 1.138 154 S CA -0.542 57.627 58.200 -0.051 0.000 0.875 154 S CB 0.931 64.137 63.200 0.009 0.000 1.151 154 S HN 0.658 nan 8.310 nan 0.000 0.500 155 L N 1.204 122.352 121.223 -0.126 0.000 2.187 155 L HA 0.150 4.499 4.340 0.015 0.000 0.213 155 L C 2.456 179.264 176.870 -0.103 0.000 1.100 155 L CA 2.438 57.179 54.840 -0.164 0.000 0.765 155 L CB -1.305 40.552 42.059 -0.337 0.000 0.904 155 L HN 0.926 nan 8.230 nan 0.000 0.437 156 A N -0.951 121.846 122.820 -0.039 0.000 1.930 156 A HA -0.163 4.166 4.320 0.015 0.000 0.217 156 A C 1.969 179.542 177.584 -0.018 0.000 1.175 156 A CA 1.607 53.655 52.037 0.019 0.000 0.627 156 A CB -0.622 18.490 19.000 0.186 0.000 0.815 156 A HN 0.541 nan 8.150 nan 0.000 0.443 157 D N 0.018 120.451 120.400 0.055 0.000 2.097 157 D HA -0.110 4.539 4.640 0.015 0.000 0.195 157 D C 2.119 178.393 176.300 -0.042 0.000 0.989 157 D CA 1.601 55.666 54.000 0.108 0.000 0.827 157 D CB -0.428 40.505 40.800 0.222 0.000 0.966 157 D HN 0.244 nan 8.370 nan 0.000 0.456 158 V N 1.966 121.839 119.914 -0.069 0.000 2.295 158 V HA -0.208 3.921 4.120 0.015 0.000 0.246 158 V C 2.533 178.445 176.094 -0.304 0.000 1.049 158 V CA 1.030 63.252 62.300 -0.131 0.000 1.024 158 V CB -0.266 31.527 31.823 -0.051 0.000 0.648 158 V HN 0.158 nan 8.190 nan 0.000 0.447 159 I N -0.418 120.009 120.570 -0.238 0.000 2.315 159 I HA -0.176 4.003 4.170 0.015 0.000 0.248 159 I C 2.373 178.309 176.117 -0.303 0.000 1.117 159 I CA 1.499 62.633 61.300 -0.277 0.000 1.404 159 I CB -1.126 36.770 38.000 -0.174 0.000 1.071 159 I HN 0.322 nan 8.210 nan 0.000 0.419 160 L N 0.696 121.765 121.223 -0.257 0.000 2.046 160 L HA -0.173 4.177 4.340 0.015 0.000 0.208 160 L C 2.341 179.073 176.870 -0.230 0.000 1.077 160 L CA 1.561 56.247 54.840 -0.256 0.000 0.747 160 L CB -0.917 40.929 42.059 -0.354 0.000 0.896 160 L HN 0.122 nan 8.230 nan 0.000 0.432 161 L N -0.324 120.728 121.223 -0.285 0.000 2.012 161 L HA -0.262 4.087 4.340 0.015 0.000 0.210 161 L C 2.632 179.175 176.870 -0.545 0.000 1.073 161 L CA 2.285 56.913 54.840 -0.354 0.000 0.748 161 L CB -0.918 40.926 42.059 -0.359 0.000 0.891 161 L HN 0.599 nan 8.230 nan 0.000 0.431 162 Q N -1.387 117.838 119.800 -0.958 0.000 2.061 162 Q HA -0.230 4.119 4.340 0.015 0.000 0.204 162 Q C 1.867 177.631 176.000 -0.393 0.000 0.984 162 Q CA 2.635 57.806 55.803 -1.053 0.000 0.846 162 Q CB -0.176 27.818 28.738 -1.240 0.000 0.902 162 Q HN 0.589 nan 8.270 nan 0.000 0.421 163 T N 1.225 115.600 114.554 -0.299 0.000 2.737 163 T HA -0.071 4.288 4.350 0.015 0.000 0.265 163 T C 1.890 176.571 174.700 -0.032 0.000 1.038 163 T CA 1.277 63.294 62.100 -0.139 0.000 1.144 163 T CB -0.208 68.586 68.868 -0.124 0.000 0.866 163 T HN 0.259 nan 8.240 nan 0.000 0.434 164 I N 0.936 121.504 120.570 -0.004 0.000 2.118 164 I HA -0.193 3.986 4.170 0.015 0.000 0.241 164 I C 2.315 178.456 176.117 0.041 0.000 1.070 164 I CA 1.402 62.746 61.300 0.074 0.000 1.327 164 I CB -0.392 37.584 38.000 -0.040 0.000 1.034 164 I HN 0.196 nan 8.210 nan 0.000 0.405 165 L N 0.115 121.333 121.223 -0.007 0.000 2.083 165 L HA -0.203 4.146 4.340 0.015 0.000 0.209 165 L C 2.817 179.718 176.870 0.052 0.000 1.083 165 L CA 1.280 56.146 54.840 0.043 0.000 0.752 165 L CB -0.771 41.353 42.059 0.108 0.000 0.899 165 L HN 0.274 nan 8.230 nan 0.000 0.433 166 A N 0.187 123.025 122.820 0.031 0.000 1.902 166 A HA -0.165 4.164 4.320 0.015 0.000 0.217 166 A C 2.257 179.844 177.584 0.004 0.000 1.181 166 A CA 1.322 53.372 52.037 0.022 0.000 0.623 166 A CB -0.666 18.337 19.000 0.005 0.000 0.818 166 A HN 0.329 nan 8.150 nan 0.000 0.443 167 L N -0.597 120.636 121.223 0.016 0.000 2.042 167 L HA -0.229 4.120 4.340 0.015 0.000 0.210 167 L C 2.597 179.490 176.870 0.039 0.000 1.076 167 L CA 1.734 56.588 54.840 0.024 0.000 0.749 167 L CB -0.531 41.575 42.059 0.078 0.000 0.893 167 L HN 0.478 nan 8.230 nan 0.000 0.432 168 E N -0.183 120.054 120.200 0.060 0.000 2.204 168 E HA -0.246 4.114 4.350 0.015 0.000 0.195 168 E C 1.989 178.607 176.600 0.031 0.000 0.990 168 E CA 1.076 57.510 56.400 0.056 0.000 0.821 168 E CB -0.038 29.697 29.700 0.057 0.000 0.750 168 E HN 0.563 nan 8.360 nan 0.000 0.477 169 E N 0.547 120.757 120.200 0.017 0.000 2.153 169 E HA -0.166 4.193 4.350 0.015 0.000 0.194 169 E C 1.859 178.451 176.600 -0.014 0.000 0.988 169 E CA 0.843 57.244 56.400 0.002 0.000 0.811 169 E CB 0.135 29.832 29.700 -0.005 0.000 0.746 169 E HN 0.080 nan 8.360 nan 0.000 0.466 170 K N -0.048 120.334 120.400 -0.029 0.000 2.242 170 K HA 0.134 4.463 4.320 0.015 0.000 0.200 170 K C 0.691 177.282 176.600 -0.014 0.000 1.050 170 K CA 0.558 56.816 56.287 -0.049 0.000 0.981 170 K CB 0.771 33.206 32.500 -0.108 0.000 0.795 170 K HN 0.122 nan 8.250 nan 0.000 0.477 171 I N 1.899 122.475 120.570 0.009 0.000 2.641 171 I HA 0.142 4.321 4.170 0.015 0.000 0.275 171 I C -2.192 173.955 176.117 0.051 0.000 1.129 171 I CA -1.729 59.591 61.300 0.032 0.000 1.094 171 I CB 2.075 40.101 38.000 0.043 0.000 1.232 171 I HN -0.218 nan 8.210 nan 0.000 0.503 172 P HA -0.169 nan 4.420 nan 0.000 0.217 172 P C 0.815 178.149 177.300 0.056 0.000 1.148 172 P CA 1.363 64.488 63.100 0.042 0.000 0.828 172 P CB 0.003 31.720 31.700 0.029 0.000 0.783 173 N N -1.020 117.718 118.700 0.064 0.000 2.251 173 N HA 0.018 4.767 4.740 0.015 0.000 0.217 173 N C 1.211 176.792 175.510 0.120 0.000 1.124 173 N CA -0.231 52.863 53.050 0.074 0.000 0.843 173 N CB -1.289 37.231 38.487 0.056 0.000 1.024 173 N HN 0.149 nan 8.380 nan 0.000 0.501 174 I N 0.161 120.822 120.570 0.151 0.000 2.454 174 I HA -0.096 4.083 4.170 0.015 0.000 0.254 174 I C 1.299 177.638 176.117 0.370 0.000 1.156 174 I CA 0.944 62.392 61.300 0.246 0.000 1.433 174 I CB 0.242 38.398 38.000 0.261 0.000 1.082 174 I HN 0.157 nan 8.210 nan 0.000 0.432 175 L N 0.041 121.423 121.223 0.265 0.000 2.591 175 L HA -0.032 4.317 4.340 0.015 0.000 0.228 175 L C 2.478 179.493 176.870 0.242 0.000 1.133 175 L CA 0.608 55.614 54.840 0.277 0.000 0.880 175 L CB -0.376 41.738 42.059 0.091 0.000 1.033 175 L HN 0.347 nan 8.230 nan 0.000 0.450 176 S N 0.738 116.531 115.700 0.155 0.000 2.387 176 S HA -0.221 4.258 4.470 0.015 0.000 0.230 176 S C 1.887 176.464 174.600 -0.039 0.000 1.035 176 S CA 1.119 59.349 58.200 0.049 0.000 1.014 176 S CB -0.241 62.979 63.200 0.033 0.000 0.836 176 S HN 0.370 nan 8.310 nan 0.000 0.466 177 A N -0.266 122.465 122.820 -0.149 0.000 2.259 177 A HA 0.476 4.805 4.320 0.015 0.000 0.208 177 A C 0.083 177.193 177.584 -0.790 0.000 1.201 177 A CA -0.155 51.584 52.037 -0.496 0.000 0.824 177 A CB -0.562 18.036 19.000 -0.671 0.000 0.838 177 A HN 0.534 nan 8.150 nan 0.000 0.485 178 F N -0.429 119.544 119.950 0.039 0.000 2.622 178 F HA 0.302 4.837 4.527 0.014 0.000 0.338 178 F C -1.828 173.972 175.800 -0.001 0.000 1.334 178 F CA -2.124 55.896 58.000 0.033 0.000 1.179 178 F CB 1.386 40.379 39.000 -0.011 0.000 1.471 178 F HN 0.024 nan 8.300 nan 0.000 0.576 179 P HA -0.146 nan 4.420 nan 0.000 0.219 179 P C 1.599 178.811 177.300 -0.147 0.000 1.150 179 P CA 1.447 64.493 63.100 -0.090 0.000 0.814 179 P CB 0.126 31.691 31.700 -0.225 0.000 0.787 180 F N -0.279 119.697 119.950 0.043 0.000 2.186 180 F HA -0.045 4.490 4.527 0.015 0.000 0.299 180 F C 2.599 178.415 175.800 0.027 0.000 1.090 180 F CA 0.985 59.001 58.000 0.026 0.000 1.307 180 F CB -1.196 37.807 39.000 0.005 0.000 1.019 180 F HN -0.252 nan 8.300 nan 0.000 0.489 181 L N -0.490 120.836 121.223 0.172 0.000 2.093 181 L HA -0.230 4.119 4.340 0.015 0.000 0.208 181 L C 2.435 179.356 176.870 0.085 0.000 1.085 181 L CA 1.218 56.093 54.840 0.058 0.000 0.755 181 L CB -0.702 41.271 42.059 -0.144 0.000 0.904 181 L HN 0.195 nan 8.230 nan 0.000 0.435 182 Q N -0.311 119.519 119.800 0.050 0.000 2.045 182 Q HA -0.299 4.051 4.340 0.015 0.000 0.206 182 Q C 2.144 178.159 176.000 0.024 0.000 0.991 182 Q CA 2.067 57.883 55.803 0.021 0.000 0.851 182 Q CB -0.136 28.601 28.738 -0.001 0.000 0.911 182 Q HN 0.279 nan 8.270 nan 0.000 0.418 183 E N -0.015 120.197 120.200 0.020 0.000 2.150 183 E HA -0.186 4.173 4.350 0.015 0.000 0.193 183 E C 1.589 178.225 176.600 0.060 0.000 0.985 183 E CA 0.931 57.338 56.400 0.011 0.000 0.814 183 E CB -0.291 29.392 29.700 -0.029 0.000 0.752 183 E HN 0.450 nan 8.360 nan 0.000 0.466 184 Y N 0.613 120.892 120.300 -0.035 0.000 2.128 184 Y HA -0.220 4.339 4.550 0.014 0.000 0.284 184 Y C 2.184 178.045 175.900 -0.065 0.000 1.154 184 Y CA 2.401 60.468 58.100 -0.055 0.000 1.149 184 Y CB -0.707 37.727 38.460 -0.043 0.000 0.976 184 Y HN 0.019 nan 8.280 nan 0.000 0.505 185 T N -0.065 114.465 114.554 -0.039 0.000 2.746 185 T HA -0.179 4.180 4.350 0.015 0.000 0.267 185 T C 2.052 176.685 174.700 -0.111 0.000 1.039 185 T CA 1.704 63.722 62.100 -0.136 0.000 1.142 185 T CB -0.724 68.122 68.868 -0.036 0.000 0.866 185 T HN 0.230 nan 8.240 nan 0.000 0.444 186 V N 1.595 121.472 119.914 -0.061 0.000 2.295 186 V HA -0.189 3.941 4.120 0.015 0.000 0.246 186 V C 2.474 178.530 176.094 -0.063 0.000 1.049 186 V CA 1.602 63.875 62.300 -0.045 0.000 1.024 186 V CB -0.467 31.338 31.823 -0.030 0.000 0.648 186 V HN 0.488 nan 8.190 nan 0.000 0.447 187 K N -0.131 120.214 120.400 -0.090 0.000 2.026 187 K HA -0.114 4.215 4.320 0.015 0.000 0.208 187 K C 2.171 178.701 176.600 -0.116 0.000 1.048 187 K CA 1.368 57.595 56.287 -0.101 0.000 0.929 187 K CB -0.415 32.007 32.500 -0.131 0.000 0.713 187 K HN 0.334 nan 8.250 nan 0.000 0.439 188 L N 1.125 122.224 121.223 -0.206 0.000 2.079 188 L HA -0.198 4.151 4.340 0.015 0.000 0.210 188 L C 2.248 179.095 176.870 -0.038 0.000 1.081 188 L CA 1.136 55.877 54.840 -0.164 0.000 0.752 188 L CB -0.412 41.441 42.059 -0.343 0.000 0.896 188 L HN 0.131 nan 8.230 nan 0.000 0.433 189 S N -0.456 115.225 115.700 -0.032 0.000 2.507 189 S HA -0.066 4.413 4.470 0.015 0.000 0.235 189 S C 1.454 176.072 174.600 0.030 0.000 0.988 189 S CA 0.616 58.837 58.200 0.035 0.000 0.944 189 S CB -0.211 63.008 63.200 0.031 0.000 0.762 189 S HN 0.439 nan 8.310 nan 0.000 0.526 190 N N 0.706 119.411 118.700 0.009 0.000 2.254 190 N HA 0.235 4.984 4.740 0.015 0.000 0.190 190 N C -0.039 175.485 175.510 0.024 0.000 1.107 190 N CA 0.035 53.092 53.050 0.012 0.000 0.869 190 N CB 0.319 38.805 38.487 -0.001 0.000 0.983 190 N HN 0.381 nan 8.380 nan 0.000 0.487 191 I N 2.799 123.391 120.570 0.037 0.000 2.662 191 I HA -0.021 4.158 4.170 0.015 0.000 0.285 191 I C -1.119 175.024 176.117 0.042 0.000 1.161 191 I CA -1.165 60.167 61.300 0.053 0.000 1.415 191 I CB 0.694 38.742 38.000 0.080 0.000 1.385 191 I HN -0.168 nan 8.210 nan 0.000 0.552 192 P HA -0.257 nan 4.420 nan 0.000 0.217 192 P C 1.559 178.873 177.300 0.023 0.000 1.158 192 P CA 2.000 65.113 63.100 0.022 0.000 0.887 192 P CB -0.155 31.556 31.700 0.017 0.000 0.792 193 T N -2.689 111.878 114.554 0.022 0.000 2.737 193 T HA -0.114 4.245 4.350 0.015 0.000 0.265 193 T C 1.867 176.589 174.700 0.037 0.000 1.038 193 T CA 1.153 63.262 62.100 0.015 0.000 1.144 193 T CB -1.360 67.503 68.868 -0.008 0.000 0.866 193 T HN 0.041 nan 8.240 nan 0.000 0.434 194 I N 1.406 122.008 120.570 0.055 0.000 2.226 194 I HA -0.124 4.055 4.170 0.015 0.000 0.245 194 I C 2.900 179.071 176.117 0.090 0.000 1.100 194 I CA 1.421 62.781 61.300 0.099 0.000 1.374 194 I CB -0.364 37.730 38.000 0.156 0.000 1.057 194 I HN 0.233 nan 8.210 nan 0.000 0.413 195 K N 0.905 121.339 120.400 0.057 0.000 2.063 195 K HA -0.232 4.097 4.320 0.015 0.000 0.208 195 K C 2.473 179.080 176.600 0.012 0.000 1.048 195 K CA 1.318 57.624 56.287 0.032 0.000 0.928 195 K CB -0.081 32.431 32.500 0.020 0.000 0.713 195 K HN 0.112 nan 8.250 nan 0.000 0.442 196 R N 0.134 120.646 120.500 0.020 0.000 2.075 196 R HA -0.137 4.212 4.340 0.015 0.000 0.232 196 R C 2.197 178.497 176.300 -0.000 0.000 1.126 196 R CA 1.338 57.440 56.100 0.003 0.000 0.963 196 R CB -0.585 29.721 30.300 0.009 0.000 0.858 196 R HN 0.246 nan 8.270 nan 0.000 0.435 197 F N 1.472 121.335 119.950 -0.145 0.000 2.154 197 F HA -0.164 4.372 4.527 0.015 0.000 0.301 197 F C 1.912 177.563 175.800 -0.249 0.000 1.087 197 F CA 1.353 59.215 58.000 -0.229 0.000 1.274 197 F CB -0.182 38.609 39.000 -0.347 0.000 1.009 197 F HN 0.000 nan 8.300 nan 0.000 0.485 198 L N -0.545 120.562 121.223 -0.193 0.000 2.478 198 L HA 0.001 4.350 4.340 0.015 0.000 0.223 198 L C 0.756 177.516 176.870 -0.183 0.000 1.140 198 L CA 0.246 54.953 54.840 -0.223 0.000 0.842 198 L CB -0.425 41.598 42.059 -0.061 0.000 0.953 198 L HN 0.011 nan 8.230 nan 0.000 0.452 199 E N 0.031 120.142 120.200 -0.149 0.000 2.349 199 E HA 0.188 4.547 4.350 0.015 0.000 0.262 199 E C -2.122 174.393 176.600 -0.143 0.000 1.088 199 E CA -2.093 54.238 56.400 -0.114 0.000 0.899 199 E CB 0.370 30.025 29.700 -0.075 0.000 1.044 199 E HN -0.109 nan 8.360 nan 0.000 0.420 200 P HA -0.045 nan 4.420 nan 0.000 0.266 200 P C 0.482 177.718 177.300 -0.107 0.000 1.193 200 P CA 0.979 64.015 63.100 -0.107 0.000 0.770 200 P CB 0.402 32.057 31.700 -0.074 0.000 0.836 201 G N 0.981 109.715 108.800 -0.111 0.000 2.217 201 G HA2 -0.248 3.721 3.960 0.015 0.000 0.246 201 G HA3 -0.248 3.721 3.960 0.015 0.000 0.246 201 G C 0.517 175.348 174.900 -0.115 0.000 0.990 201 G CA 0.315 45.358 45.100 -0.096 0.000 0.627 201 G HN 0.832 nan 8.290 nan 0.000 0.522 202 S N -0.176 115.426 115.700 -0.163 0.000 2.633 202 S HA 0.512 4.991 4.470 0.015 0.000 0.257 202 S C 0.985 175.483 174.600 -0.169 0.000 1.265 202 S CA 0.474 58.569 58.200 -0.176 0.000 0.980 202 S CB 0.833 63.861 63.200 -0.287 0.000 1.017 202 S HN 0.313 nan 8.310 nan 0.000 0.577 203 K N -0.083 120.261 120.400 -0.094 0.000 2.437 203 K HA 0.138 4.467 4.320 0.015 0.000 0.198 203 K C 0.338 176.967 176.600 0.049 0.000 1.024 203 K CA -0.128 56.171 56.287 0.021 0.000 1.148 203 K CB -0.081 32.436 32.500 0.028 0.000 0.860 203 K HN 0.500 nan 8.250 nan 0.000 0.515 204 K N 2.312 122.474 120.400 -0.397 0.000 2.451 204 K HA -0.024 4.306 4.320 0.015 0.000 0.280 204 K C -0.228 176.232 176.600 -0.233 0.000 1.020 204 K CA 0.373 56.299 56.287 -0.602 0.000 1.008 204 K CB 0.542 32.196 32.500 -1.411 0.000 0.917 204 K HN -0.204 nan 8.250 nan 0.000 0.478 205 K N 5.043 125.392 120.400 -0.085 0.000 2.110 205 K HA 0.381 4.710 4.320 0.015 0.000 0.263 205 K C -2.267 174.283 176.600 -0.083 0.000 0.975 205 K CA -1.950 54.299 56.287 -0.062 0.000 0.895 205 K CB 1.383 33.868 32.500 -0.025 0.000 1.060 205 K HN 0.562 nan 8.250 nan 0.000 0.448 206 P HA 0.293 nan 4.420 nan 0.000 0.277 206 P C -2.632 174.619 177.300 -0.081 0.000 1.271 206 P CA -1.768 61.284 63.100 -0.081 0.000 0.795 206 P CB -0.446 31.208 31.700 -0.076 0.000 1.101 207 P HA 0.176 nan 4.420 nan 0.000 0.268 207 P C -2.232 175.027 177.300 -0.068 0.000 1.205 207 P CA -0.766 62.302 63.100 -0.053 0.000 0.771 207 P CB -1.399 30.283 31.700 -0.029 0.000 0.858 208 P HA 0.085 nan 4.420 nan 0.000 0.271 208 P C -0.389 176.923 177.300 0.021 0.000 1.226 208 P CA 0.103 63.158 63.100 -0.075 0.000 0.765 208 P CB 0.425 32.099 31.700 -0.045 0.000 0.835 209 D N 1.787 122.218 120.400 0.052 0.000 2.478 209 D HA 0.041 4.690 4.640 0.015 0.000 0.263 209 D C 0.660 177.021 176.300 0.102 0.000 1.153 209 D CA -0.538 53.499 54.000 0.061 0.000 1.038 209 D CB 1.272 42.094 40.800 0.038 0.000 1.120 209 D HN 0.304 nan 8.370 nan 0.000 0.564 210 E N -0.437 119.808 120.200 0.076 0.000 2.160 210 E HA -0.168 4.191 4.350 0.015 0.000 0.195 210 E C 1.932 178.589 176.600 0.095 0.000 0.991 210 E CA 0.793 57.243 56.400 0.083 0.000 0.810 210 E CB 0.016 29.753 29.700 0.061 0.000 0.742 210 E HN 0.432 nan 8.360 nan 0.000 0.466 211 I N 0.325 120.947 120.570 0.087 0.000 2.315 211 I HA -0.229 3.950 4.170 0.015 0.000 0.248 211 I C 2.276 178.456 176.117 0.105 0.000 1.117 211 I CA 0.964 62.310 61.300 0.078 0.000 1.404 211 I CB -0.982 37.050 38.000 0.054 0.000 1.071 211 I HN 0.214 nan 8.210 nan 0.000 0.419 212 Y N 0.692 121.004 120.300 0.021 0.000 2.200 212 Y HA -0.191 4.366 4.550 0.012 0.000 0.290 212 Y C 2.424 178.376 175.900 0.086 0.000 1.137 212 Y CA 1.518 59.639 58.100 0.034 0.000 1.163 212 Y CB -0.306 38.170 38.460 0.028 0.000 0.988 212 Y HN -0.039 nan 8.280 nan 0.000 0.518 213 V N 0.787 120.772 119.914 0.119 0.000 2.295 213 V HA -0.302 3.827 4.120 0.015 0.000 0.246 213 V C 2.432 178.608 176.094 0.137 0.000 1.049 213 V CA 2.294 64.655 62.300 0.101 0.000 1.024 213 V CB -0.645 31.257 31.823 0.133 0.000 0.648 213 V HN 0.318 nan 8.190 nan 0.000 0.447 214 R N -0.313 120.281 120.500 0.156 0.000 2.081 214 R HA -0.133 4.217 4.340 0.015 0.000 0.235 214 R C 2.467 178.811 176.300 0.073 0.000 1.131 214 R CA 1.912 58.117 56.100 0.175 0.000 0.960 214 R CB -0.629 29.733 30.300 0.103 0.000 0.856 214 R HN 0.526 nan 8.270 nan 0.000 0.436 215 T N 0.698 115.233 114.554 -0.031 0.000 2.684 215 T HA -0.152 4.208 4.350 0.015 0.000 0.267 215 T C 1.978 176.558 174.700 -0.199 0.000 1.036 215 T CA 1.684 63.714 62.100 -0.117 0.000 1.148 215 T CB -0.341 68.443 68.868 -0.140 0.000 0.863 215 T HN 0.279 nan 8.240 nan 0.000 0.436 216 V N -0.492 119.256 119.914 -0.278 0.000 2.358 216 V HA -0.154 3.975 4.120 0.015 0.000 0.246 216 V C 2.120 178.119 176.094 -0.158 0.000 1.047 216 V CA 1.343 63.492 62.300 -0.253 0.000 1.035 216 V CB -1.195 30.451 31.823 -0.295 0.000 0.658 216 V HN 0.376 nan 8.190 nan 0.000 0.452 217 Y N 2.223 122.479 120.300 -0.074 0.000 2.128 217 Y HA -0.144 4.411 4.550 0.008 0.000 0.284 217 Y C 2.686 178.532 175.900 -0.091 0.000 1.154 217 Y CA 2.179 60.245 58.100 -0.058 0.000 1.149 217 Y CB -0.987 37.469 38.460 -0.007 0.000 0.976 217 Y HN 0.358 nan 8.280 nan 0.000 0.505 218 N N -0.082 118.647 118.700 0.049 0.000 2.166 218 N HA -0.150 4.600 4.740 0.015 0.000 0.186 218 N C 1.841 177.244 175.510 -0.177 0.000 1.019 218 N CA 1.618 54.636 53.050 -0.053 0.000 0.856 218 N CB -0.417 38.028 38.487 -0.069 0.000 0.993 218 N HN 0.374 nan 8.380 nan 0.000 0.426 219 I N -1.175 119.195 120.570 -0.333 0.000 2.429 219 I HA -0.063 4.116 4.170 0.015 0.000 0.247 219 I C 0.917 176.649 176.117 -0.642 0.000 1.099 219 I CA 0.782 61.702 61.300 -0.633 0.000 1.422 219 I CB 0.000 37.376 38.000 -1.042 0.000 1.112 219 I HN -0.080 nan 8.210 nan 0.000 0.430 220 F N 0.038 119.896 119.950 -0.154 0.000 2.731 220 F HA 0.329 4.865 4.527 0.014 0.000 0.298 220 F C 1.212 176.972 175.800 -0.067 0.000 1.106 220 F CA -0.445 57.477 58.000 -0.129 0.000 1.329 220 F CB -0.353 38.529 39.000 -0.196 0.000 1.100 220 F HN -0.183 nan 8.300 nan 0.000 0.592 221 R N 0.000 120.566 120.500 0.110 0.000 2.786 221 R HA 0.000 4.349 4.340 0.015 0.000 0.208 221 R CA 0.000 56.176 56.100 0.127 0.000 0.921 221 R CB 0.000 30.348 30.300 0.080 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535