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 1i45_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKYV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDFTNVV VAYEPVXAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 R N 0.740 121.277 120.500 0.063 0.000 2.389 3 R HA 0.469 4.809 4.340 -0.000 0.000 0.295 3 R C -0.550 175.821 176.300 0.118 0.000 1.075 3 R CA -0.043 56.108 56.100 0.084 0.000 1.005 3 R CB 0.651 31.001 30.300 0.084 0.000 0.987 3 R HN 0.634 nan 8.270 nan 0.000 0.452 4 T N 4.180 118.813 114.554 0.131 0.000 2.834 4 T HA 0.004 4.354 4.350 -0.000 0.000 0.298 4 T C -0.031 174.814 174.700 0.242 0.000 0.966 4 T CA -0.100 62.100 62.100 0.167 0.000 1.141 4 T CB 0.070 69.026 68.868 0.146 0.000 0.905 4 T HN 0.233 nan 8.240 nan 0.000 0.535 5 F N 4.443 124.435 119.950 0.071 0.000 2.608 5 F HA 0.330 4.857 4.527 0.000 0.000 0.380 5 F C -0.388 175.487 175.800 0.125 0.000 1.083 5 F CA -1.064 56.980 58.000 0.074 0.000 1.266 5 F CB -0.092 38.930 39.000 0.037 0.000 1.076 5 F HN 0.457 nan 8.300 nan 0.000 0.574 6 F N 6.584 126.270 119.950 -0.440 0.000 2.507 6 F HA 0.585 5.112 4.527 0.000 0.000 0.328 6 F C -1.566 173.932 175.800 -0.504 0.000 1.136 6 F CA -1.003 56.780 58.000 -0.362 0.000 0.930 6 F CB 1.251 40.130 39.000 -0.203 0.000 1.166 6 F HN 0.112 nan 8.300 nan 0.000 0.436 7 V N 5.938 125.580 119.914 -0.454 0.000 2.349 7 V HA 0.600 4.720 4.120 -0.000 0.000 0.284 7 V C 0.314 176.336 176.094 -0.119 0.000 1.014 7 V CA -0.651 61.523 62.300 -0.210 0.000 0.826 7 V CB 1.105 32.767 31.823 -0.267 0.000 1.009 7 V HN 0.956 nan 8.190 nan 0.000 0.431 8 G N 2.676 111.566 108.800 0.151 0.000 2.367 8 G HA2 0.596 4.556 3.960 -0.000 0.000 0.314 8 G HA3 0.596 4.556 3.960 -0.000 0.000 0.314 8 G C 0.037 175.074 174.900 0.227 0.000 1.130 8 G CA -0.442 44.752 45.100 0.157 0.000 0.864 8 G HN 0.947 nan 8.290 nan 0.000 0.486 9 G N 0.683 109.557 108.800 0.124 0.000 2.671 9 G HA2 0.353 4.313 3.960 -0.000 0.000 0.318 9 G HA3 0.353 4.313 3.960 -0.000 0.000 0.318 9 G C -0.497 174.372 174.900 -0.051 0.000 1.250 9 G CA -0.618 44.467 45.100 -0.025 0.000 1.028 9 G HN 0.544 nan 8.290 nan 0.000 0.501 10 N N 2.821 121.537 118.700 0.027 0.000 2.469 10 N HA 0.177 4.917 4.740 -0.000 0.000 0.239 10 N C 0.761 176.360 175.510 0.150 0.000 1.053 10 N CA -1.072 51.987 53.050 0.015 0.000 0.937 10 N CB 0.256 38.750 38.487 0.011 0.000 1.163 10 N HN 0.207 nan 8.380 nan 0.000 0.509 11 F N 2.986 122.867 119.950 -0.115 0.000 2.365 11 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 11 F C 1.481 177.237 175.800 -0.073 0.000 1.090 11 F CA 0.282 58.220 58.000 -0.104 0.000 1.408 11 F CB -0.713 38.241 39.000 -0.077 0.000 1.060 11 F HN 0.468 nan 8.300 nan 0.000 0.534 12 K N -1.179 119.283 120.400 0.102 0.000 1.850 12 K HA -0.288 4.032 4.320 -0.000 0.000 0.415 12 K C -0.241 176.399 176.600 0.067 0.000 1.767 12 K CA 0.698 56.995 56.287 0.016 0.000 0.759 12 K CB -1.402 31.095 32.500 -0.005 0.000 1.141 12 K HN 0.027 nan 8.250 nan 0.000 0.757 13 L N 3.199 124.454 121.223 0.055 0.000 2.391 13 L HA 0.197 4.537 4.340 -0.000 0.000 0.249 13 L C -0.732 176.187 176.870 0.080 0.000 1.308 13 L CA 0.632 55.517 54.840 0.074 0.000 1.209 13 L CB -1.007 41.093 42.059 0.068 0.000 1.401 13 L HN 0.342 nan 8.230 nan 0.000 0.416 14 N N 1.925 120.689 118.700 0.105 0.000 2.396 14 N HA 0.795 5.535 4.740 -0.000 0.000 0.275 14 N C -0.671 174.884 175.510 0.076 0.000 1.218 14 N CA -0.132 52.954 53.050 0.060 0.000 0.812 14 N CB 2.369 40.849 38.487 -0.011 0.000 1.592 14 N HN 0.349 nan 8.380 nan 0.000 0.480 15 G N 0.099 108.899 108.800 0.000 0.000 2.484 15 G HA2 0.179 4.139 3.960 -0.000 0.000 0.685 15 G HA3 0.179 4.139 3.960 -0.000 0.000 0.685 15 G C -1.126 173.690 174.900 -0.139 0.000 1.294 15 G CA -0.304 44.736 45.100 -0.100 0.000 0.879 15 G HN 0.913 nan 8.290 nan 0.000 0.646 16 S N -0.464 115.035 115.700 -0.336 0.000 2.651 16 S HA 0.713 5.183 4.470 -0.000 0.000 0.279 16 S C 1.003 175.306 174.600 -0.495 0.000 1.148 16 S CA -0.062 57.954 58.200 -0.306 0.000 0.837 16 S CB 2.070 65.217 63.200 -0.089 0.000 1.138 16 S HN 0.844 nan 8.310 nan 0.000 0.478 17 K N 0.123 120.348 120.400 -0.292 0.000 2.063 17 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 17 K C 2.106 178.716 176.600 0.016 0.000 1.048 17 K CA 1.849 58.043 56.287 -0.154 0.000 0.928 17 K CB -0.326 32.052 32.500 -0.203 0.000 0.713 17 K HN 0.621 nan 8.250 nan 0.000 0.442 18 Q N 1.318 121.099 119.800 -0.031 0.000 2.020 18 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 18 Q C 2.061 178.046 176.000 -0.026 0.000 0.982 18 Q CA 2.490 58.292 55.803 -0.001 0.000 0.838 18 Q CB -0.321 28.408 28.738 -0.015 0.000 0.899 18 Q HN 0.305 nan 8.270 nan 0.000 0.423 19 S N -0.620 115.032 115.700 -0.081 0.000 2.383 19 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 19 S C 2.027 176.554 174.600 -0.121 0.000 1.026 19 S CA 1.212 59.347 58.200 -0.108 0.000 0.981 19 S CB -0.562 62.552 63.200 -0.144 0.000 0.818 19 S HN 0.463 nan 8.310 nan 0.000 0.472 20 I N 1.746 122.244 120.570 -0.121 0.000 2.353 20 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 20 I C 2.761 178.867 176.117 -0.018 0.000 1.119 20 I CA 1.270 62.534 61.300 -0.060 0.000 1.417 20 I CB -0.284 37.694 38.000 -0.038 0.000 1.078 20 I HN 0.379 nan 8.210 nan 0.000 0.421 21 K N 1.479 121.892 120.400 0.021 0.000 2.057 21 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 21 K C 1.859 178.448 176.600 -0.020 0.000 1.049 21 K CA 1.627 57.910 56.287 -0.006 0.000 0.931 21 K CB -0.002 32.554 32.500 0.092 0.000 0.714 21 K HN 0.333 nan 8.250 nan 0.000 0.440 22 E N 0.511 120.700 120.200 -0.018 0.000 2.077 22 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 22 E C 2.115 178.701 176.600 -0.023 0.000 0.989 22 E CA 1.390 57.776 56.400 -0.023 0.000 0.800 22 E CB -0.110 29.570 29.700 -0.033 0.000 0.746 22 E HN 0.377 nan 8.360 nan 0.000 0.452 23 I N 0.690 121.235 120.570 -0.041 0.000 2.179 23 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 23 I C 2.335 178.475 176.117 0.038 0.000 1.088 23 I CA 0.875 62.162 61.300 -0.022 0.000 1.357 23 I CB -0.173 37.773 38.000 -0.089 0.000 1.051 23 I HN -0.004 nan 8.210 nan 0.000 0.409 24 V N 0.514 120.442 119.914 0.024 0.000 2.379 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 24 V C 2.278 178.375 176.094 0.005 0.000 1.044 24 V CA 1.654 63.966 62.300 0.020 0.000 1.036 24 V CB -0.653 31.149 31.823 -0.035 0.000 0.664 24 V HN 0.414 nan 8.190 nan 0.000 0.453 25 E N 0.030 120.224 120.200 -0.010 0.000 2.153 25 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 25 E C 2.391 178.995 176.600 0.007 0.000 0.988 25 E CA 1.037 57.432 56.400 -0.007 0.000 0.811 25 E CB -0.162 29.532 29.700 -0.009 0.000 0.746 25 E HN 0.470 nan 8.360 nan 0.000 0.466 26 R N 0.974 121.484 120.500 0.017 0.000 2.075 26 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 26 R C 2.320 178.642 176.300 0.036 0.000 1.126 26 R CA 0.835 56.951 56.100 0.026 0.000 0.963 26 R CB -0.126 30.195 30.300 0.034 0.000 0.858 26 R HN 0.146 nan 8.270 nan 0.000 0.435 27 L N 0.629 121.885 121.223 0.055 0.000 2.083 27 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 27 L C 1.993 178.878 176.870 0.025 0.000 1.083 27 L CA 1.536 56.409 54.840 0.055 0.000 0.752 27 L CB -0.487 41.628 42.059 0.093 0.000 0.899 27 L HN 0.369 nan 8.230 nan 0.000 0.433 28 N N -0.889 117.821 118.700 0.017 0.000 2.166 28 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 28 N C 1.434 176.946 175.510 0.004 0.000 1.019 28 N CA 1.767 54.821 53.050 0.005 0.000 0.856 28 N CB 0.045 38.530 38.487 -0.002 0.000 0.993 28 N HN 0.410 nan 8.380 nan 0.000 0.426 29 T N -2.519 112.039 114.554 0.006 0.000 3.069 29 T HA 0.456 4.806 4.350 -0.000 0.000 0.252 29 T C 0.408 175.111 174.700 0.005 0.000 1.053 29 T CA -0.558 61.545 62.100 0.005 0.000 0.964 29 T CB 0.301 69.172 68.868 0.005 0.000 1.005 29 T HN 0.103 nan 8.240 nan 0.000 0.532 30 A N 1.232 124.057 122.820 0.007 0.000 2.332 30 A HA 0.643 4.963 4.320 -0.000 0.000 0.258 30 A C 0.459 178.043 177.584 -0.001 0.000 1.087 30 A CA -0.548 51.492 52.037 0.005 0.000 0.802 30 A CB 0.527 19.531 19.000 0.007 0.000 1.042 30 A HN 0.341 nan 8.150 nan 0.000 0.489 31 S N 0.934 116.633 115.700 -0.002 0.000 2.415 31 S HA 0.530 5.000 4.470 -0.000 0.000 0.313 31 S C -0.202 174.394 174.600 -0.007 0.000 1.067 31 S CA -0.583 57.615 58.200 -0.003 0.000 1.099 31 S CB -1.130 62.070 63.200 -0.001 0.000 0.991 31 S HN 0.666 nan 8.310 nan 0.000 0.491 32 I N 1.963 122.528 120.570 -0.008 0.000 2.846 32 I HA 0.723 4.893 4.170 -0.000 0.000 0.307 32 I C -2.751 173.366 176.117 -0.000 0.000 1.053 32 I CA -3.160 58.134 61.300 -0.010 0.000 1.050 32 I CB 1.228 39.213 38.000 -0.025 0.000 1.239 32 I HN 0.267 nan 8.210 nan 0.000 0.439 33 P HA 0.064 nan 4.420 nan 0.000 0.267 33 P C 0.192 177.502 177.300 0.016 0.000 1.200 33 P CA -0.028 63.081 63.100 0.015 0.000 0.772 33 P CB 0.694 32.412 31.700 0.030 0.000 0.855 34 E N 1.588 121.797 120.200 0.014 0.000 2.152 34 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 34 E C 0.540 177.154 176.600 0.024 0.000 0.983 34 E CA 0.658 57.067 56.400 0.015 0.000 0.818 34 E CB -0.039 29.667 29.700 0.012 0.000 0.758 34 E HN 0.301 nan 8.360 nan 0.000 0.467 35 N N 0.522 119.243 118.700 0.034 0.000 3.131 35 N HA 0.099 4.839 4.740 -0.000 0.000 0.312 35 N C -1.633 173.928 175.510 0.085 0.000 1.433 35 N CA -0.222 52.858 53.050 0.051 0.000 1.141 35 N CB 1.050 39.566 38.487 0.048 0.000 1.431 35 N HN -0.056 nan 8.380 nan 0.000 0.523 36 V N 0.167 120.122 119.914 0.070 0.000 2.841 36 V HA 0.449 4.569 4.120 -0.000 0.000 0.310 36 V C -1.248 174.838 176.094 -0.015 0.000 1.090 36 V CA -0.853 61.499 62.300 0.086 0.000 0.930 36 V CB 2.067 33.961 31.823 0.118 0.000 1.014 36 V HN 0.373 nan 8.190 nan 0.000 0.425 37 E N 4.541 124.685 120.200 -0.093 0.000 2.129 37 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 37 E C -1.688 174.610 176.600 -0.504 0.000 0.900 37 E CA -0.493 55.765 56.400 -0.237 0.000 0.755 37 E CB 1.830 31.421 29.700 -0.181 0.000 1.117 37 E HN 0.568 nan 8.360 nan 0.000 0.410 38 V N 5.043 124.731 119.914 -0.377 0.000 2.417 38 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 38 V C -0.458 175.432 176.094 -0.341 0.000 1.024 38 V CA -0.781 61.302 62.300 -0.362 0.000 0.861 38 V CB 1.672 33.386 31.823 -0.181 0.000 0.985 38 V HN 0.509 nan 8.190 nan 0.000 0.436 39 V N 6.453 126.129 119.914 -0.396 0.000 2.409 39 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 39 V C -0.104 175.912 176.094 -0.129 0.000 1.017 39 V CA -0.479 61.651 62.300 -0.283 0.000 0.841 39 V CB 1.522 33.068 31.823 -0.462 0.000 1.003 39 V HN 0.798 nan 8.190 nan 0.000 0.426 40 I N 1.136 121.639 120.570 -0.112 0.000 2.396 40 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 40 I C -0.364 175.502 176.117 -0.419 0.000 0.999 40 I CA -0.065 61.086 61.300 -0.249 0.000 1.310 40 I CB 1.127 39.017 38.000 -0.184 0.000 1.404 40 I HN 0.461 nan 8.210 nan 0.000 0.496 41 C N 7.284 126.201 119.300 -0.639 0.000 2.492 41 C HA 0.487 4.947 4.460 -0.000 0.000 0.284 41 C C -1.941 172.626 174.990 -0.705 0.000 1.082 41 C CA -1.143 57.581 59.018 -0.490 0.000 1.555 41 C CB -0.138 27.457 27.740 -0.242 0.000 1.798 41 C HN 0.659 nan 8.230 nan 0.000 0.413 42 P HA 0.408 nan 4.420 nan 0.000 0.281 42 P C -2.862 174.439 177.300 0.002 0.000 1.281 42 P CA -1.703 61.227 63.100 -0.282 0.000 0.811 42 P CB 0.218 31.882 31.700 -0.061 0.000 1.154 43 P HA 0.013 nan 4.420 nan 0.000 0.269 43 P C 0.834 178.157 177.300 0.040 0.000 1.215 43 P CA 0.341 63.504 63.100 0.104 0.000 0.780 43 P CB 0.002 31.806 31.700 0.173 0.000 0.898 44 A N 2.435 125.240 122.820 -0.026 0.000 1.948 44 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 44 A C 1.985 179.522 177.584 -0.078 0.000 1.177 44 A CA 2.410 54.422 52.037 -0.041 0.000 0.636 44 A CB -1.960 17.010 19.000 -0.050 0.000 0.815 44 A HN 0.554 nan 8.150 nan 0.000 0.449 45 T N -1.579 112.861 114.554 -0.191 0.000 2.897 45 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 45 T C 0.867 175.321 174.700 -0.410 0.000 1.084 45 T CA 1.634 63.513 62.100 -0.369 0.000 1.123 45 T CB -0.417 68.087 68.868 -0.606 0.000 0.865 45 T HN 0.717 nan 8.240 nan 0.000 0.496 46 Y N -0.614 119.723 120.300 0.062 0.000 2.612 46 Y HA 0.438 4.988 4.550 0.000 0.000 0.250 46 Y C 1.620 177.585 175.900 0.108 0.000 1.175 46 Y CA -0.591 57.580 58.100 0.119 0.000 1.205 46 Y CB -0.034 38.524 38.460 0.163 0.000 1.201 46 Y HN 0.070 nan 8.280 nan 0.000 0.532 47 L N 0.125 121.438 121.223 0.150 0.000 1.989 47 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 47 L C 2.383 179.312 176.870 0.098 0.000 1.071 47 L CA 1.815 56.707 54.840 0.087 0.000 0.749 47 L CB -0.287 41.794 42.059 0.036 0.000 0.890 47 L HN 0.276 nan 8.230 nan 0.000 0.431 48 D N -0.715 119.750 120.400 0.108 0.000 2.092 48 D HA -0.288 4.352 4.640 -0.000 0.000 0.193 48 D C 2.087 178.486 176.300 0.164 0.000 0.994 48 D CA 1.462 55.527 54.000 0.109 0.000 0.828 48 D CB -0.184 40.673 40.800 0.096 0.000 0.963 48 D HN 0.286 nan 8.370 nan 0.000 0.450 49 Y N 1.210 121.558 120.300 0.080 0.000 2.165 49 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 49 Y C 2.578 178.522 175.900 0.073 0.000 1.155 49 Y CA 1.847 60.000 58.100 0.088 0.000 1.164 49 Y CB -0.588 37.956 38.460 0.140 0.000 0.978 49 Y HN -0.067 nan 8.280 nan 0.000 0.513 50 S N -0.710 115.021 115.700 0.052 0.000 2.356 50 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 50 S C 2.206 176.762 174.600 -0.074 0.000 1.032 50 S CA 1.510 59.673 58.200 -0.061 0.000 1.005 50 S CB -0.799 62.412 63.200 0.019 0.000 0.867 50 S HN 0.316 nan 8.310 nan 0.000 0.449 51 V N 2.522 122.425 119.914 -0.018 0.000 2.332 51 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 51 V C 2.687 178.762 176.094 -0.031 0.000 1.055 51 V CA 1.987 64.278 62.300 -0.016 0.000 1.038 51 V CB -1.112 30.716 31.823 0.008 0.000 0.651 51 V HN 0.721 nan 8.190 nan 0.000 0.450 52 S N -0.428 115.252 115.700 -0.033 0.000 2.442 52 S HA -0.118 4.352 4.470 -0.000 0.000 0.236 52 S C 1.770 176.319 174.600 -0.085 0.000 1.007 52 S CA 1.206 59.386 58.200 -0.033 0.000 0.965 52 S CB -0.305 62.907 63.200 0.019 0.000 0.773 52 S HN 0.366 nan 8.310 nan 0.000 0.504 53 L N 1.444 122.566 121.223 -0.168 0.000 2.307 53 L HA 0.364 4.704 4.340 -0.000 0.000 0.211 53 L C 0.668 177.482 176.870 -0.094 0.000 1.099 53 L CA 0.275 55.009 54.840 -0.176 0.000 0.816 53 L CB -0.668 41.203 42.059 -0.314 0.000 0.952 53 L HN 0.167 nan 8.230 nan 0.000 0.455 54 V N 1.358 121.230 119.914 -0.071 0.000 2.540 54 V HA -0.012 4.108 4.120 -0.000 0.000 0.297 54 V C 1.166 177.246 176.094 -0.024 0.000 1.024 54 V CA 0.294 62.572 62.300 -0.036 0.000 1.105 54 V CB 0.357 32.166 31.823 -0.024 0.000 0.938 54 V HN 0.299 nan 8.190 nan 0.000 0.482 55 K N 2.646 123.036 120.400 -0.017 0.000 2.477 55 K HA 0.245 4.565 4.320 -0.000 0.000 0.208 55 K C 0.167 176.763 176.600 -0.006 0.000 1.117 55 K CA -0.387 55.894 56.287 -0.011 0.000 1.039 55 K CB 0.665 33.159 32.500 -0.011 0.000 0.937 55 K HN 0.431 nan 8.250 nan 0.000 0.570 56 K N 1.768 122.164 120.400 -0.005 0.000 2.211 56 K HA 0.250 4.570 4.320 -0.000 0.000 0.275 56 K C -2.039 174.558 176.600 -0.005 0.000 1.024 56 K CA -2.095 54.189 56.287 -0.004 0.000 0.887 56 K CB 1.595 34.093 32.500 -0.003 0.000 1.084 56 K HN -0.268 nan 8.250 nan 0.000 0.463 57 P HA -0.148 nan 4.420 nan 0.000 0.216 57 P C 0.137 177.434 177.300 -0.005 0.000 1.150 57 P CA 1.166 64.265 63.100 -0.001 0.000 0.837 57 P CB 0.324 32.025 31.700 0.001 0.000 0.786 58 Q N -1.317 118.476 119.800 -0.012 0.000 2.472 58 Q HA 0.037 4.377 4.340 -0.000 0.000 0.208 58 Q C 0.164 176.134 176.000 -0.051 0.000 0.958 58 Q CA 0.505 56.291 55.803 -0.028 0.000 0.932 58 Q CB -0.188 28.531 28.738 -0.031 0.000 1.007 58 Q HN 0.121 nan 8.270 nan 0.000 0.508 59 V N 1.300 121.195 119.914 -0.032 0.000 2.398 59 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 59 V C 0.125 176.209 176.094 -0.018 0.000 1.026 59 V CA -0.444 61.836 62.300 -0.033 0.000 0.868 59 V CB 1.338 33.158 31.823 -0.005 0.000 0.982 59 V HN 0.269 nan 8.190 nan 0.000 0.443 60 T N 1.901 116.442 114.554 -0.022 0.000 2.888 60 T HA 0.836 5.186 4.350 -0.000 0.000 0.288 60 T C -0.687 174.016 174.700 0.006 0.000 1.063 60 T CA -0.797 61.314 62.100 0.019 0.000 1.010 60 T CB 1.947 70.869 68.868 0.090 0.000 1.214 60 T HN 0.263 nan 8.240 nan 0.000 0.533 61 V N -0.095 119.837 119.914 0.030 0.000 2.815 61 V HA 0.893 5.013 4.120 -0.000 0.000 0.314 61 V C 0.598 176.722 176.094 0.050 0.000 1.064 61 V CA -0.485 61.813 62.300 -0.004 0.000 0.952 61 V CB 1.693 33.503 31.823 -0.020 0.000 1.020 61 V HN 1.369 nan 8.190 nan 0.000 0.439 62 G N 0.886 109.684 108.800 -0.003 0.000 2.660 62 G HA2 0.758 4.718 3.960 -0.000 0.000 0.294 62 G HA3 0.758 4.718 3.960 -0.000 0.000 0.294 62 G C -0.939 173.948 174.900 -0.022 0.000 1.369 62 G CA -0.221 44.909 45.100 0.051 0.000 0.912 62 G HN 1.054 nan 8.290 nan 0.000 0.479 63 A N 0.066 122.887 122.820 0.003 0.000 2.264 63 A HA 0.609 4.929 4.320 -0.000 0.000 0.304 63 A C 0.800 178.364 177.584 -0.034 0.000 1.100 63 A CA -0.472 51.551 52.037 -0.025 0.000 0.839 63 A CB 1.062 20.055 19.000 -0.011 0.000 1.121 63 A HN 0.653 nan 8.150 nan 0.000 0.496 64 Q N -0.458 119.310 119.800 -0.054 0.000 2.425 64 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 64 Q C -0.369 175.593 176.000 -0.063 0.000 0.933 64 Q CA 0.466 56.229 55.803 -0.068 0.000 0.939 64 Q CB 0.190 28.874 28.738 -0.090 0.000 1.044 64 Q HN 0.710 nan 8.270 nan 0.000 0.513 65 N N -1.213 117.455 118.700 -0.053 0.000 4.107 65 N HA 0.442 5.182 4.740 -0.000 0.000 0.213 65 N C -2.227 173.257 175.510 -0.043 0.000 1.216 65 N CA 0.013 53.028 53.050 -0.059 0.000 0.925 65 N CB 0.963 39.400 38.487 -0.083 0.000 1.541 65 N HN 0.003 nan 8.380 nan 0.000 0.524 66 A N 0.733 123.526 122.820 -0.045 0.000 2.602 66 A HA 0.580 4.900 4.320 -0.000 0.000 0.290 66 A C -1.922 175.653 177.584 -0.015 0.000 1.114 66 A CA -0.520 51.513 52.037 -0.007 0.000 0.683 66 A CB 0.512 19.521 19.000 0.014 0.000 1.281 66 A HN 0.573 nan 8.150 nan 0.000 0.416 67 Y N 0.258 120.470 120.300 -0.146 0.000 2.344 67 Y HA 0.457 5.007 4.550 -0.000 0.000 0.330 67 Y C 1.159 176.874 175.900 -0.308 0.000 1.330 67 Y CA -0.104 57.847 58.100 -0.248 0.000 1.479 67 Y CB 0.942 39.249 38.460 -0.254 0.000 1.428 67 Y HN 0.591 nan 8.280 nan 0.000 0.544 68 L N -0.319 120.142 121.223 -1.269 0.000 2.629 68 L HA 0.457 4.797 4.340 -0.000 0.000 0.230 68 L C -0.521 175.501 176.870 -1.413 0.000 1.151 68 L CA 0.097 54.312 54.840 -1.041 0.000 0.924 68 L CB -0.881 40.665 42.059 -0.854 0.000 1.137 68 L HN 0.151 nan 8.230 nan 0.000 0.457 69 K N -0.209 119.414 120.400 -1.295 0.000 2.477 69 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 69 K C 0.533 176.809 176.600 -0.539 0.000 0.952 69 K CA 0.110 55.732 56.287 -1.108 0.000 0.826 69 K CB 2.190 34.404 32.500 -0.476 0.000 1.331 69 K HN -0.141 nan 8.250 nan 0.000 0.437 70 A N 0.649 123.388 122.820 -0.135 0.000 1.970 70 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 70 A C 0.682 178.374 177.584 0.180 0.000 1.170 70 A CA 1.597 53.790 52.037 0.260 0.000 0.645 70 A CB -0.045 19.195 19.000 0.400 0.000 0.816 70 A HN 0.720 nan 8.150 nan 0.000 0.447 71 S N -3.927 111.882 115.700 0.183 0.000 2.656 71 S HA 0.723 5.193 4.470 -0.000 0.000 0.273 71 S C -0.214 174.569 174.600 0.305 0.000 1.168 71 S CA 0.146 58.469 58.200 0.206 0.000 0.817 71 S CB 1.062 64.342 63.200 0.133 0.000 1.146 71 S HN 2.065 nan 8.310 nan 0.000 0.475 72 G N -0.160 108.759 108.800 0.198 0.000 2.315 72 G HA2 0.520 4.480 3.960 -0.000 0.000 0.296 72 G HA3 0.520 4.480 3.960 -0.000 0.000 0.296 72 G C -0.402 174.311 174.900 -0.311 0.000 1.289 72 G CA -0.217 44.890 45.100 0.012 0.000 0.996 72 G HN 1.863 nan 8.290 nan 0.000 0.487 73 A N -0.106 122.252 122.820 -0.771 0.000 3.037 73 A HA 0.656 4.976 4.320 -0.000 0.000 0.272 73 A C -0.506 176.454 177.584 -1.040 0.000 1.723 73 A CA 0.087 51.702 52.037 -0.704 0.000 1.413 73 A CB -1.200 17.497 19.000 -0.505 0.000 1.112 73 A HN 1.100 nan 8.150 nan 0.000 0.606 74 F N 0.342 120.222 119.950 -0.117 0.000 2.646 74 F HA 0.198 4.725 4.527 -0.000 0.000 0.336 74 F C 0.652 176.344 175.800 -0.180 0.000 1.437 74 F CA -0.719 57.146 58.000 -0.226 0.000 1.142 74 F CB 0.325 39.058 39.000 -0.444 0.000 1.530 74 F HN 0.144 nan 8.300 nan 0.000 0.591 75 T N 1.034 115.562 114.554 -0.044 0.000 2.866 75 T HA 0.332 4.682 4.350 -0.000 0.000 0.293 75 T C 1.229 175.913 174.700 -0.026 0.000 1.005 75 T CA 1.674 63.753 62.100 -0.035 0.000 1.162 75 T CB 0.480 69.321 68.868 -0.044 0.000 0.968 75 T HN 0.994 nan 8.240 nan 0.000 0.530 76 G N 2.723 111.508 108.800 -0.024 0.000 2.195 76 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 76 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 76 G C 0.101 174.977 174.900 -0.039 0.000 0.984 76 G CA -0.265 44.817 45.100 -0.030 0.000 0.633 76 G HN 0.617 nan 8.290 nan 0.000 0.525 77 E N 0.706 120.882 120.200 -0.040 0.000 2.312 77 E HA 0.460 4.810 4.350 -0.000 0.000 0.259 77 E C 0.077 176.674 176.600 -0.005 0.000 1.122 77 E CA -0.552 55.822 56.400 -0.042 0.000 0.922 77 E CB 0.499 30.133 29.700 -0.111 0.000 1.109 77 E HN 0.346 nan 8.360 nan 0.000 0.442 78 N N -0.062 118.644 118.700 0.010 0.000 2.430 78 N HA 0.223 4.963 4.740 -0.000 0.000 0.298 78 N C -0.786 174.760 175.510 0.061 0.000 1.130 78 N CA -0.382 52.680 53.050 0.021 0.000 0.894 78 N CB 1.891 40.378 38.487 0.000 0.000 1.209 78 N HN 0.219 nan 8.380 nan 0.000 0.503 79 S N -0.169 115.573 115.700 0.069 0.000 2.503 79 S HA 0.287 4.757 4.470 -0.000 0.000 0.301 79 S C 1.356 176.012 174.600 0.094 0.000 1.087 79 S CA -0.873 57.391 58.200 0.107 0.000 1.042 79 S CB 0.827 64.098 63.200 0.119 0.000 1.043 79 S HN 0.323 nan 8.310 nan 0.000 0.489 80 V N 1.612 121.605 119.914 0.131 0.000 2.594 80 V HA -0.027 4.093 4.120 -0.000 0.000 0.253 80 V C 1.563 177.679 176.094 0.036 0.000 1.069 80 V CA 1.908 64.249 62.300 0.067 0.000 1.082 80 V CB -0.913 30.937 31.823 0.044 0.000 0.680 80 V HN 0.752 nan 8.190 nan 0.000 0.469 81 D N 0.334 120.778 120.400 0.072 0.000 2.219 81 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 81 D C 2.374 178.693 176.300 0.031 0.000 0.970 81 D CA 1.413 55.438 54.000 0.042 0.000 0.851 81 D CB -0.211 40.631 40.800 0.070 0.000 0.943 81 D HN 0.636 nan 8.370 nan 0.000 0.488 82 Q N -0.188 119.636 119.800 0.040 0.000 2.123 82 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 82 Q C 2.287 178.297 176.000 0.017 0.000 0.966 82 Q CA 0.513 56.333 55.803 0.028 0.000 0.845 82 Q CB 0.199 28.956 28.738 0.031 0.000 0.907 82 Q HN 0.333 nan 8.270 nan 0.000 0.439 83 I N 0.965 121.543 120.570 0.014 0.000 2.127 83 I HA -0.325 3.844 4.170 -0.000 0.000 0.241 83 I C 2.060 178.175 176.117 -0.003 0.000 1.075 83 I CA 1.436 62.739 61.300 0.005 0.000 1.334 83 I CB -0.197 37.803 38.000 -0.000 0.000 1.040 83 I HN 0.149 nan 8.210 nan 0.000 0.405 84 K N 0.294 120.686 120.400 -0.013 0.000 2.057 84 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 84 K C 1.805 178.400 176.600 -0.009 0.000 1.049 84 K CA 1.842 58.116 56.287 -0.022 0.000 0.931 84 K CB -0.307 32.172 32.500 -0.035 0.000 0.714 84 K HN 0.202 nan 8.250 nan 0.000 0.440 85 D N 0.613 121.013 120.400 0.000 0.000 2.158 85 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 85 D C 1.435 177.741 176.300 0.010 0.000 0.995 85 D CA 1.354 55.357 54.000 0.006 0.000 0.846 85 D CB 0.171 40.978 40.800 0.013 0.000 0.941 85 D HN 0.111 nan 8.370 nan 0.000 0.456 86 V N -3.607 116.315 119.914 0.013 0.000 3.514 86 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 86 V C 1.391 177.494 176.094 0.016 0.000 1.346 86 V CA 0.491 62.803 62.300 0.019 0.000 1.156 86 V CB -0.187 31.653 31.823 0.028 0.000 1.029 86 V HN 0.293 nan 8.190 nan 0.000 0.428 87 G N -0.304 108.500 108.800 0.007 0.000 2.157 87 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.248 87 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.248 87 G C 0.397 175.300 174.900 0.005 0.000 0.979 87 G CA 0.226 45.328 45.100 0.004 0.000 0.650 87 G HN 1.635 nan 8.290 nan 0.000 0.529 88 A N -0.513 122.311 122.820 0.006 0.000 2.332 88 A HA 0.756 5.076 4.320 -0.000 0.000 0.258 88 A C 1.206 178.792 177.584 0.004 0.000 1.087 88 A CA 0.528 52.574 52.037 0.015 0.000 0.802 88 A CB 0.535 19.544 19.000 0.016 0.000 1.042 88 A HN 0.168 nan 8.150 nan 0.000 0.489 89 K N -0.423 119.997 120.400 0.034 0.000 2.450 89 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 89 K C -0.935 175.555 176.600 -0.184 0.000 1.148 89 K CA 0.597 56.850 56.287 -0.056 0.000 1.014 89 K CB 0.421 32.907 32.500 -0.022 0.000 0.966 89 K HN 0.696 nan 8.250 nan 0.000 0.566 90 Y N -0.832 119.464 120.300 -0.008 0.000 2.634 90 Y HA 0.532 5.082 4.550 -0.000 0.000 0.340 90 Y C -0.684 175.203 175.900 -0.021 0.000 1.058 90 Y CA -1.170 56.929 58.100 -0.002 0.000 1.081 90 Y CB 2.296 40.784 38.460 0.047 0.000 1.295 90 Y HN -0.330 nan 8.280 nan 0.000 0.487 91 V N 3.040 123.060 119.914 0.176 0.000 2.777 91 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 91 V C -1.287 174.842 176.094 0.058 0.000 1.112 91 V CA -0.731 61.611 62.300 0.069 0.000 0.917 91 V CB 1.537 33.367 31.823 0.012 0.000 1.018 91 V HN 0.640 nan 8.190 nan 0.000 0.426 92 I N 7.228 127.814 120.570 0.026 0.000 2.371 92 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 92 I C -0.517 175.598 176.117 -0.003 0.000 1.028 92 I CA -0.096 61.215 61.300 0.018 0.000 1.345 92 I CB 0.968 38.979 38.000 0.019 0.000 1.407 92 I HN 0.397 nan 8.210 nan 0.000 0.501 93 L N 5.228 126.443 121.223 -0.013 0.000 2.408 93 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 93 L C 0.758 177.616 176.870 -0.020 0.000 0.986 93 L CA -0.555 54.262 54.840 -0.038 0.000 0.820 93 L CB 1.897 43.909 42.059 -0.078 0.000 1.303 93 L HN 0.871 nan 8.230 nan 0.000 0.411 94 G N 0.285 109.081 108.800 -0.006 0.000 2.143 94 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 94 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 94 G C 0.320 175.224 174.900 0.007 0.000 0.981 94 G CA 0.003 45.107 45.100 0.006 0.000 0.665 94 G HN 0.789 nan 8.290 nan 0.000 0.528 95 H N 1.515 120.556 119.070 -0.048 0.000 3.038 95 H HA 0.218 4.773 4.556 -0.000 0.000 0.338 95 H C 2.120 177.401 175.328 -0.078 0.000 1.041 95 H CA 1.232 57.241 56.048 -0.065 0.000 1.394 95 H CB 0.913 30.639 29.762 -0.059 0.000 1.357 95 H HN 0.421 nan 8.280 nan 0.000 0.600 96 S N 3.116 118.573 115.700 -0.405 0.000 2.402 96 S HA -0.216 4.254 4.470 -0.000 0.000 0.233 96 S C 1.516 176.030 174.600 -0.143 0.000 1.030 96 S CA 1.666 59.722 58.200 -0.240 0.000 1.003 96 S CB -0.172 62.833 63.200 -0.325 0.000 0.813 96 S HN 0.782 nan 8.310 nan 0.000 0.477 97 E N 0.830 121.072 120.200 0.071 0.000 2.204 97 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 97 E C 2.457 179.019 176.600 -0.063 0.000 0.989 97 E CA 0.757 57.018 56.400 -0.232 0.000 0.824 97 E CB -0.040 29.625 29.700 -0.058 0.000 0.756 97 E HN 0.560 nan 8.360 nan 0.000 0.477 98 R N 0.078 120.661 120.500 0.139 0.000 2.156 98 R HA 0.132 4.472 4.340 -0.000 0.000 0.207 98 R C 2.185 178.597 176.300 0.186 0.000 1.040 98 R CA 0.237 56.498 56.100 0.269 0.000 1.013 98 R CB 0.031 30.434 30.300 0.171 0.000 0.931 98 R HN 0.036 nan 8.270 nan 0.000 0.465 99 R N 0.645 121.194 120.500 0.082 0.000 2.092 99 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 99 R C 2.478 178.796 176.300 0.030 0.000 1.119 99 R CA 1.897 58.038 56.100 0.068 0.000 0.970 99 R CB -0.055 30.259 30.300 0.023 0.000 0.864 99 R HN 0.221 nan 8.270 nan 0.000 0.440 100 S N -0.231 115.434 115.700 -0.058 0.000 2.324 100 S HA -0.061 4.409 4.470 -0.000 0.000 0.210 100 S C 2.050 176.598 174.600 -0.088 0.000 1.027 100 S CA 0.321 58.488 58.200 -0.055 0.000 0.945 100 S CB -0.933 62.205 63.200 -0.103 0.000 0.908 100 S HN 0.357 nan 8.310 nan 0.000 0.496 101 Y N 0.330 120.466 120.300 -0.275 0.000 2.274 101 Y HA 0.032 4.582 4.550 -0.000 0.000 0.290 101 Y C 1.320 176.643 175.900 -0.962 0.000 1.145 101 Y CA 0.547 58.286 58.100 -0.601 0.000 1.203 101 Y CB -0.270 37.806 38.460 -0.640 0.000 0.984 101 Y HN 0.272 nan 8.280 nan 0.000 0.533 102 F N -1.290 118.598 119.950 -0.103 0.000 2.668 102 F HA 0.232 4.759 4.527 -0.000 0.000 0.301 102 F C 0.171 175.953 175.800 -0.032 0.000 1.106 102 F CA -0.645 57.310 58.000 -0.075 0.000 1.289 102 F CB -0.500 38.533 39.000 0.055 0.000 1.006 102 F HN 0.082 nan 8.300 nan 0.000 0.535 103 H N -0.064 119.107 119.070 0.168 0.000 2.594 103 H HA -0.208 4.348 4.556 -0.000 0.000 0.316 103 H C -0.025 175.381 175.328 0.129 0.000 1.107 103 H CA 0.577 56.693 56.048 0.112 0.000 1.133 103 H CB -1.817 27.980 29.762 0.059 0.000 1.459 103 H HN 0.503 nan 8.280 nan 0.000 0.411 104 E N 2.090 122.452 120.200 0.269 0.000 2.180 104 E HA 0.118 4.468 4.350 -0.000 0.000 0.283 104 E C 0.630 177.381 176.600 0.252 0.000 1.061 104 E CA -0.294 56.316 56.400 0.349 0.000 0.861 104 E CB 0.670 30.628 29.700 0.431 0.000 1.056 104 E HN 0.415 nan 8.360 nan 0.000 0.407 105 D N 2.214 122.742 120.400 0.214 0.000 2.411 105 D HA 0.002 4.641 4.640 -0.000 0.000 0.251 105 D C 0.417 176.813 176.300 0.161 0.000 1.201 105 D CA -0.490 53.601 54.000 0.152 0.000 0.996 105 D CB 0.696 41.553 40.800 0.095 0.000 1.101 105 D HN 0.079 nan 8.370 nan 0.000 0.504 106 D N -0.544 119.921 120.400 0.108 0.000 2.116 106 D HA -0.214 4.425 4.640 -0.000 0.000 0.193 106 D C 1.597 177.958 176.300 0.101 0.000 0.998 106 D CA 1.536 55.590 54.000 0.092 0.000 0.836 106 D CB -0.151 40.691 40.800 0.070 0.000 0.951 106 D HN 0.603 nan 8.370 nan 0.000 0.449 107 K N -0.656 119.810 120.400 0.110 0.000 2.155 107 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 107 K C 2.033 178.730 176.600 0.162 0.000 1.052 107 K CA 0.397 56.749 56.287 0.108 0.000 0.948 107 K CB -0.178 32.374 32.500 0.087 0.000 0.728 107 K HN -0.037 nan 8.250 nan 0.000 0.448 108 F N 1.849 121.799 119.950 0.001 0.000 2.134 108 F HA -0.185 4.342 4.527 0.000 0.000 0.299 108 F C 1.714 177.498 175.800 -0.026 0.000 1.097 108 F CA 1.007 58.998 58.000 -0.016 0.000 1.264 108 F CB -0.178 38.832 39.000 0.016 0.000 1.001 108 F HN -0.024 nan 8.300 nan 0.000 0.479 109 I N 0.321 120.922 120.570 0.052 0.000 2.315 109 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 109 I C 2.707 178.784 176.117 -0.067 0.000 1.117 109 I CA 1.342 62.603 61.300 -0.065 0.000 1.404 109 I CB -2.190 35.810 38.000 -0.000 0.000 1.071 109 I HN 0.153 nan 8.210 nan 0.000 0.419 110 A N 0.870 123.685 122.820 -0.007 0.000 1.877 110 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 110 A C 2.021 179.586 177.584 -0.032 0.000 1.186 110 A CA 1.990 54.023 52.037 -0.005 0.000 0.620 110 A CB -0.657 18.363 19.000 0.035 0.000 0.822 110 A HN 0.339 nan 8.150 nan 0.000 0.443 111 D N -0.245 120.134 120.400 -0.034 0.000 2.117 111 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 111 D C 1.937 178.171 176.300 -0.109 0.000 0.987 111 D CA 1.395 55.359 54.000 -0.059 0.000 0.829 111 D CB -0.274 40.495 40.800 -0.053 0.000 0.961 111 D HN 0.497 nan 8.370 nan 0.000 0.460 112 K N -0.055 120.220 120.400 -0.208 0.000 2.097 112 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 112 K C 2.146 178.687 176.600 -0.098 0.000 1.049 112 K CA 1.184 57.339 56.287 -0.220 0.000 0.933 112 K CB -0.110 32.178 32.500 -0.355 0.000 0.717 112 K HN 0.068 nan 8.250 nan 0.000 0.442 113 T N 1.254 115.742 114.554 -0.110 0.000 2.737 113 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 113 T C 1.804 176.442 174.700 -0.104 0.000 1.038 113 T CA 1.271 63.300 62.100 -0.118 0.000 1.144 113 T CB -0.060 68.720 68.868 -0.146 0.000 0.866 113 T HN 0.259 nan 8.240 nan 0.000 0.434 114 K N 0.049 120.410 120.400 -0.065 0.000 2.063 114 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 114 K C 2.104 178.682 176.600 -0.037 0.000 1.048 114 K CA 1.317 57.576 56.287 -0.046 0.000 0.928 114 K CB -0.329 32.167 32.500 -0.007 0.000 0.713 114 K HN 0.281 nan 8.250 nan 0.000 0.442 115 F N 1.262 121.133 119.950 -0.131 0.000 2.102 115 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 115 F C 2.083 177.810 175.800 -0.120 0.000 1.105 115 F CA 1.464 59.387 58.000 -0.128 0.000 1.239 115 F CB -0.571 38.328 39.000 -0.167 0.000 0.991 115 F HN 0.115 nan 8.300 nan 0.000 0.474 116 A N 0.691 123.427 122.820 -0.140 0.000 1.883 116 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 116 A C 2.316 179.744 177.584 -0.261 0.000 1.186 116 A CA 1.958 53.873 52.037 -0.205 0.000 0.624 116 A CB -1.262 17.676 19.000 -0.103 0.000 0.822 116 A HN 0.482 nan 8.150 nan 0.000 0.444 117 L N -0.714 120.380 121.223 -0.214 0.000 2.046 117 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 117 L C 2.799 179.540 176.870 -0.215 0.000 1.077 117 L CA 1.111 55.832 54.840 -0.198 0.000 0.747 117 L CB -0.920 41.037 42.059 -0.170 0.000 0.896 117 L HN 0.499 nan 8.230 nan 0.000 0.432 118 G N -0.973 107.677 108.800 -0.251 0.000 2.470 118 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 118 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 118 G C 1.435 176.152 174.900 -0.305 0.000 1.121 118 G CA 0.284 45.233 45.100 -0.252 0.000 0.766 118 G HN 0.303 nan 8.290 nan 0.000 0.553 119 Q N -0.292 119.264 119.800 -0.406 0.000 2.320 119 Q HA 0.195 4.535 4.340 -0.000 0.000 0.201 119 Q C 1.654 177.517 176.000 -0.227 0.000 0.910 119 Q CA 0.509 56.100 55.803 -0.353 0.000 0.946 119 Q CB 0.423 28.882 28.738 -0.464 0.000 1.062 119 Q HN 0.524 nan 8.270 nan 0.000 0.503 120 G N 0.362 109.038 108.800 -0.206 0.000 2.136 120 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 120 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 120 G C 0.054 174.841 174.900 -0.187 0.000 0.989 120 G CA 0.280 45.279 45.100 -0.168 0.000 0.682 120 G HN 0.223 nan 8.290 nan 0.000 0.522 121 V N 0.800 120.589 119.914 -0.207 0.000 2.427 121 V HA 0.717 4.837 4.120 -0.000 0.000 0.286 121 V C 1.292 177.227 176.094 -0.266 0.000 1.034 121 V CA -0.119 62.048 62.300 -0.222 0.000 0.893 121 V CB 1.512 33.236 31.823 -0.165 0.000 0.982 121 V HN 0.703 nan 8.190 nan 0.000 0.452 122 G N 3.496 112.030 108.800 -0.444 0.000 2.491 122 G HA2 0.444 4.404 3.960 -0.000 0.000 0.242 122 G HA3 0.444 4.404 3.960 -0.000 0.000 0.242 122 G C -0.649 174.177 174.900 -0.122 0.000 1.266 122 G CA -0.155 44.654 45.100 -0.484 0.000 0.844 122 G HN 0.571 nan 8.290 nan 0.000 0.571 123 V N 2.857 122.771 119.914 -0.001 0.000 2.540 123 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 123 V C 0.080 176.202 176.094 0.046 0.000 1.035 123 V CA -0.565 61.750 62.300 0.026 0.000 0.873 123 V CB 1.806 33.567 31.823 -0.104 0.000 0.992 123 V HN 0.631 nan 8.190 nan 0.000 0.428 124 I N 5.705 126.304 120.570 0.049 0.000 2.276 124 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 124 I C -0.392 175.692 176.117 -0.056 0.000 1.109 124 I CA -0.429 60.843 61.300 -0.047 0.000 1.229 124 I CB 1.063 39.043 38.000 -0.032 0.000 1.452 124 I HN 0.404 nan 8.210 nan 0.000 0.497 125 L N 7.766 128.937 121.223 -0.087 0.000 2.315 125 L HA 0.294 4.634 4.340 -0.000 0.000 0.283 125 L C -0.299 176.538 176.870 -0.055 0.000 1.089 125 L CA 0.272 55.068 54.840 -0.074 0.000 0.833 125 L CB 0.326 42.326 42.059 -0.098 0.000 1.170 125 L HN 0.547 nan 8.230 nan 0.000 0.442 126 C N 6.676 125.944 119.300 -0.052 0.000 2.350 126 C HA 0.730 5.190 4.460 -0.000 0.000 0.348 126 C C 0.343 175.289 174.990 -0.072 0.000 1.260 126 C CA -0.861 58.107 59.018 -0.083 0.000 1.966 126 C CB -0.184 27.481 27.740 -0.124 0.000 2.380 126 C HN 0.847 nan 8.230 nan 0.000 0.535 127 I N 0.396 120.919 120.570 -0.079 0.000 3.191 127 I HA 1.030 5.200 4.170 -0.000 0.000 0.313 127 I C -0.212 175.841 176.117 -0.106 0.000 1.193 127 I CA -0.574 60.702 61.300 -0.040 0.000 0.968 127 I CB 2.233 40.261 38.000 0.046 0.000 1.262 127 I HN 0.846 nan 8.210 nan 0.000 0.456 128 G N 1.828 110.592 108.800 -0.060 0.000 2.352 128 G HA2 0.332 4.292 3.960 -0.000 0.000 0.303 128 G HA3 0.332 4.292 3.960 -0.000 0.000 0.303 128 G C -1.937 172.934 174.900 -0.048 0.000 1.593 128 G CA -0.635 44.386 45.100 -0.133 0.000 0.963 128 G HN 1.025 nan 8.290 nan 0.000 0.685 129 E N 0.038 120.249 120.200 0.017 0.000 2.227 129 E HA 0.724 5.074 4.350 -0.000 0.000 0.268 129 E C 0.458 177.060 176.600 0.003 0.000 0.990 129 E CA -0.107 56.310 56.400 0.027 0.000 0.856 129 E CB 1.535 31.278 29.700 0.072 0.000 1.159 129 E HN 0.842 nan 8.360 nan 0.000 0.401 130 T N -0.749 113.810 114.554 0.008 0.000 2.810 130 T HA 0.160 4.509 4.350 -0.000 0.000 0.277 130 T C 1.297 176.013 174.700 0.026 0.000 0.973 130 T CA -0.551 61.554 62.100 0.009 0.000 0.949 130 T CB 0.629 69.505 68.868 0.013 0.000 1.075 130 T HN 0.421 nan 8.240 nan 0.000 0.537 131 L N 0.622 121.861 121.223 0.027 0.000 2.042 131 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 131 L C 2.436 179.325 176.870 0.032 0.000 1.076 131 L CA 1.953 56.814 54.840 0.034 0.000 0.749 131 L CB -1.231 40.848 42.059 0.032 0.000 0.893 131 L HN 0.756 nan 8.230 nan 0.000 0.432 132 E N 0.088 120.305 120.200 0.028 0.000 2.051 132 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 132 E C 2.157 178.772 176.600 0.025 0.000 0.991 132 E CA 1.669 58.084 56.400 0.025 0.000 0.799 132 E CB -0.260 29.454 29.700 0.023 0.000 0.748 132 E HN 0.604 nan 8.360 nan 0.000 0.449 133 E N 0.197 120.413 120.200 0.026 0.000 2.110 133 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 133 E C 1.901 178.521 176.600 0.032 0.000 0.988 133 E CA 1.222 57.638 56.400 0.026 0.000 0.804 133 E CB -0.031 29.684 29.700 0.026 0.000 0.745 133 E HN -0.027 nan 8.360 nan 0.000 0.458 134 K N 1.752 122.177 120.400 0.041 0.000 2.002 134 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 134 K C 1.722 178.346 176.600 0.039 0.000 1.048 134 K CA 1.594 57.911 56.287 0.050 0.000 0.930 134 K CB 0.008 32.546 32.500 0.063 0.000 0.714 134 K HN -0.099 nan 8.250 nan 0.000 0.438 135 K N -0.302 120.119 120.400 0.034 0.000 2.147 135 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 135 K C 1.812 178.425 176.600 0.022 0.000 1.049 135 K CA 1.226 57.530 56.287 0.028 0.000 0.936 135 K CB -0.163 32.352 32.500 0.025 0.000 0.722 135 K HN 0.271 nan 8.250 nan 0.000 0.446 136 A N 0.539 123.371 122.820 0.021 0.000 2.238 136 A HA 0.167 4.487 4.320 -0.000 0.000 0.208 136 A C 1.223 178.816 177.584 0.014 0.000 1.177 136 A CA 0.695 52.742 52.037 0.016 0.000 0.804 136 A CB -0.421 18.588 19.000 0.015 0.000 0.823 136 A HN 0.401 nan 8.150 nan 0.000 0.482 137 G N -0.176 108.635 108.800 0.018 0.000 2.221 137 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.265 137 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.265 137 G C 0.515 175.420 174.900 0.009 0.000 1.041 137 G CA 0.570 45.678 45.100 0.015 0.000 0.807 137 G HN 0.379 nan 8.290 nan 0.000 0.502 138 K N -0.170 120.237 120.400 0.012 0.000 2.397 138 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 138 K C 2.118 178.720 176.600 0.004 0.000 1.022 138 K CA 0.620 56.910 56.287 0.004 0.000 1.141 138 K CB -0.019 32.485 32.500 0.006 0.000 0.857 138 K HN 0.347 nan 8.250 nan 0.000 0.514 139 T N 2.171 116.735 114.554 0.017 0.000 2.624 139 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 139 T C 1.903 176.599 174.700 -0.006 0.000 1.041 139 T CA 1.415 63.534 62.100 0.032 0.000 1.159 139 T CB -0.138 68.755 68.868 0.042 0.000 0.863 139 T HN 0.188 nan 8.240 nan 0.000 0.434 140 L N 0.494 121.693 121.223 -0.041 0.000 2.093 140 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 140 L C 2.399 179.189 176.870 -0.133 0.000 1.085 140 L CA 1.393 56.175 54.840 -0.098 0.000 0.755 140 L CB -0.710 41.294 42.059 -0.092 0.000 0.904 140 L HN 0.234 nan 8.230 nan 0.000 0.435 141 D N -0.250 120.099 120.400 -0.085 0.000 2.123 141 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 141 D C 2.247 178.500 176.300 -0.079 0.000 0.992 141 D CA 1.125 55.075 54.000 -0.083 0.000 0.833 141 D CB -0.180 40.594 40.800 -0.042 0.000 0.954 141 D HN 0.027 nan 8.370 nan 0.000 0.455 142 V N 0.809 120.696 119.914 -0.045 0.000 2.270 142 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 142 V C 2.671 178.746 176.094 -0.033 0.000 1.043 142 V CA 1.690 63.977 62.300 -0.022 0.000 1.014 142 V CB -0.705 31.123 31.823 0.009 0.000 0.645 142 V HN 0.242 nan 8.190 nan 0.000 0.447 143 V N -1.300 118.592 119.914 -0.036 0.000 2.407 143 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 143 V C 2.133 178.150 176.094 -0.129 0.000 1.055 143 V CA 2.187 64.467 62.300 -0.033 0.000 1.049 143 V CB -0.974 30.846 31.823 -0.004 0.000 0.662 143 V HN 0.604 nan 8.190 nan 0.000 0.455 144 E N 0.521 120.540 120.200 -0.301 0.000 2.072 144 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 144 E C 2.425 178.921 176.600 -0.173 0.000 0.985 144 E CA 1.406 57.474 56.400 -0.553 0.000 0.801 144 E CB -0.211 29.005 29.700 -0.806 0.000 0.750 144 E HN 0.677 nan 8.360 nan 0.000 0.452 145 R N 1.164 121.607 120.500 -0.094 0.000 2.073 145 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 145 R C 2.196 178.515 176.300 0.032 0.000 1.134 145 R CA 1.720 57.814 56.100 -0.009 0.000 0.952 145 R CB -0.029 30.267 30.300 -0.006 0.000 0.850 145 R HN 0.149 nan 8.270 nan 0.000 0.433 146 Q N 0.236 120.052 119.800 0.026 0.000 2.084 146 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 146 Q C 2.279 178.335 176.000 0.093 0.000 0.978 146 Q CA 1.806 57.640 55.803 0.052 0.000 0.844 146 Q CB -0.081 28.680 28.738 0.040 0.000 0.898 146 Q HN 0.403 nan 8.270 nan 0.000 0.426 147 L N 0.222 121.519 121.223 0.123 0.000 2.056 147 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 147 L C 1.911 178.924 176.870 0.238 0.000 1.078 147 L CA 1.038 56.011 54.840 0.221 0.000 0.749 147 L CB -0.419 41.832 42.059 0.320 0.000 0.901 147 L HN 0.300 nan 8.230 nan 0.000 0.433 148 N N -0.155 118.682 118.700 0.228 0.000 2.104 148 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 148 N C 1.917 177.507 175.510 0.134 0.000 1.024 148 N CA 1.096 54.265 53.050 0.197 0.000 0.853 148 N CB -0.125 38.470 38.487 0.180 0.000 1.008 148 N HN 0.333 nan 8.380 nan 0.000 0.424 149 A N 0.560 123.447 122.820 0.113 0.000 1.902 149 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 149 A C 2.351 179.992 177.584 0.095 0.000 1.181 149 A CA 1.232 53.323 52.037 0.089 0.000 0.623 149 A CB -0.704 18.343 19.000 0.077 0.000 0.818 149 A HN 0.119 nan 8.150 nan 0.000 0.443 150 V N 0.069 120.054 119.914 0.119 0.000 2.358 150 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 150 V C 2.489 178.682 176.094 0.165 0.000 1.047 150 V CA 1.742 64.114 62.300 0.121 0.000 1.035 150 V CB -0.784 31.122 31.823 0.139 0.000 0.658 150 V HN 0.561 nan 8.190 nan 0.000 0.452 151 L N -0.286 121.057 121.223 0.200 0.000 2.191 151 L HA -0.147 4.192 4.340 -0.000 0.000 0.212 151 L C 2.681 179.612 176.870 0.101 0.000 1.103 151 L CA 1.151 56.090 54.840 0.166 0.000 0.769 151 L CB -0.589 41.521 42.059 0.085 0.000 0.908 151 L HN 0.349 nan 8.230 nan 0.000 0.438 152 E N 0.078 120.329 120.200 0.085 0.000 2.153 152 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 152 E C 1.847 178.479 176.600 0.053 0.000 0.988 152 E CA 1.048 57.484 56.400 0.059 0.000 0.811 152 E CB 0.097 29.830 29.700 0.055 0.000 0.746 152 E HN 0.525 nan 8.360 nan 0.000 0.466 153 E N -0.240 119.995 120.200 0.059 0.000 2.413 153 E HA 0.095 4.445 4.350 -0.000 0.000 0.203 153 E C 0.164 176.790 176.600 0.044 0.000 0.957 153 E CA 0.108 56.534 56.400 0.042 0.000 0.950 153 E CB 1.179 30.896 29.700 0.028 0.000 0.957 153 E HN -0.052 nan 8.360 nan 0.000 0.497 154 V N 2.860 122.822 119.914 0.081 0.000 2.409 154 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 154 V C 0.642 176.854 176.094 0.196 0.000 1.020 154 V CA -0.499 61.861 62.300 0.100 0.000 0.848 154 V CB 1.950 33.792 31.823 0.033 0.000 0.990 154 V HN -0.090 nan 8.190 nan 0.000 0.430 155 K N 1.672 122.151 120.400 0.132 0.000 2.358 155 K HA 0.272 4.592 4.320 -0.000 0.000 0.200 155 K C -0.035 176.647 176.600 0.137 0.000 1.030 155 K CA 0.090 56.443 56.287 0.110 0.000 1.097 155 K CB 0.540 33.068 32.500 0.047 0.000 0.862 155 K HN 0.676 nan 8.250 nan 0.000 0.534 156 D N -0.346 120.169 120.400 0.193 0.000 2.542 156 D HA 0.180 4.820 4.640 -0.000 0.000 0.252 156 D C -0.659 175.805 176.300 0.274 0.000 1.222 156 D CA -0.585 53.523 54.000 0.181 0.000 0.895 156 D CB 0.502 41.343 40.800 0.068 0.000 1.207 156 D HN -0.238 nan 8.370 nan 0.000 0.558 157 F N 1.925 121.854 119.950 -0.035 0.000 2.645 157 F HA 0.134 4.661 4.527 -0.000 0.000 0.300 157 F C 2.187 177.969 175.800 -0.030 0.000 1.115 157 F CA -0.062 57.917 58.000 -0.034 0.000 1.355 157 F CB -0.030 38.949 39.000 -0.035 0.000 1.026 157 F HN 0.309 nan 8.300 nan 0.000 0.536 158 T N -0.727 113.895 114.554 0.114 0.000 2.720 158 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 158 T C 1.678 176.393 174.700 0.025 0.000 1.037 158 T CA 1.597 63.731 62.100 0.058 0.000 1.144 158 T CB -0.300 68.585 68.868 0.029 0.000 0.864 158 T HN 0.353 nan 8.240 nan 0.000 0.444 159 N N 0.847 119.535 118.700 -0.020 0.000 2.320 159 N HA 0.229 4.969 4.740 -0.000 0.000 0.237 159 N C -0.990 174.480 175.510 -0.066 0.000 1.129 159 N CA -0.268 52.751 53.050 -0.052 0.000 0.854 159 N CB 0.361 38.785 38.487 -0.106 0.000 1.083 159 N HN 0.086 nan 8.380 nan 0.000 0.504 160 V N 1.335 121.210 119.914 -0.065 0.000 2.769 160 V HA 0.461 4.581 4.120 -0.000 0.000 0.312 160 V C -0.222 175.827 176.094 -0.076 0.000 1.061 160 V CA -0.826 61.399 62.300 -0.124 0.000 0.931 160 V CB 1.788 33.395 31.823 -0.360 0.000 1.010 160 V HN -0.018 nan 8.190 nan 0.000 0.433 161 V N 2.021 121.849 119.914 -0.142 0.000 2.638 161 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 161 V C -0.703 175.280 176.094 -0.185 0.000 1.052 161 V CA -0.698 61.456 62.300 -0.244 0.000 0.885 161 V CB 1.637 33.072 31.823 -0.647 0.000 0.999 161 V HN 0.480 nan 8.190 nan 0.000 0.424 162 V N 4.069 123.914 119.914 -0.114 0.000 2.439 162 V HA 0.818 4.938 4.120 -0.000 0.000 0.282 162 V C 0.712 176.745 176.094 -0.101 0.000 1.039 162 V CA 0.240 62.500 62.300 -0.066 0.000 0.913 162 V CB 1.516 33.350 31.823 0.019 0.000 0.983 162 V HN 1.329 nan 8.190 nan 0.000 0.460 163 A N 4.874 127.645 122.820 -0.081 0.000 2.273 163 A HA 0.635 4.955 4.320 -0.000 0.000 0.315 163 A C -1.090 176.463 177.584 -0.051 0.000 1.256 163 A CA -0.495 51.500 52.037 -0.071 0.000 0.851 163 A CB 0.437 19.389 19.000 -0.079 0.000 1.172 163 A HN 0.817 nan 8.150 nan 0.000 0.508 164 Y N 2.026 122.250 120.300 -0.126 0.000 2.365 164 Y HA 0.429 4.979 4.550 -0.000 0.000 0.340 164 Y C 0.013 175.848 175.900 -0.107 0.000 1.016 164 Y CA -0.176 57.870 58.100 -0.089 0.000 1.196 164 Y CB 0.777 39.213 38.460 -0.039 0.000 1.167 164 Y HN 0.682 nan 8.280 nan 0.000 0.509 165 E N 8.861 128.510 120.200 -0.917 0.000 2.114 165 E HA 0.229 4.579 4.350 -0.000 0.000 0.266 165 E C -2.520 173.514 176.600 -0.943 0.000 0.896 165 E CA -2.321 53.608 56.400 -0.785 0.000 0.750 165 E CB 1.166 30.553 29.700 -0.522 0.000 1.121 165 E HN 0.461 nan 8.360 nan 0.000 0.413 166 P HA 0.045 nan 4.420 nan 0.000 0.238 166 P C 0.295 177.503 177.300 -0.152 0.000 1.794 166 P CA -0.031 62.899 63.100 -0.283 0.000 1.088 166 P CB 0.103 31.858 31.700 0.092 0.000 1.923 170 I N 1.219 121.807 120.570 0.029 0.000 2.307 170 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 170 I C 1.410 177.550 176.117 0.039 0.000 1.021 170 I CA 0.408 61.725 61.300 0.029 0.000 1.224 170 I CB 1.167 39.175 38.000 0.013 0.000 1.376 170 I HN 0.588 nan 8.210 nan 0.000 0.470 171 G N 4.183 113.008 108.800 0.042 0.000 2.283 171 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 171 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 171 G C 0.685 175.607 174.900 0.037 0.000 1.029 171 G CA 0.875 45.999 45.100 0.040 0.000 0.840 171 G HN 0.760 nan 8.290 nan 0.000 0.505 172 T N -4.316 110.261 114.554 0.038 0.000 2.985 172 T HA 0.476 4.826 4.350 -0.000 0.000 0.254 172 T C 2.187 176.908 174.700 0.035 0.000 1.021 172 T CA 1.453 63.574 62.100 0.036 0.000 0.957 172 T CB 0.711 69.602 68.868 0.038 0.000 1.047 172 T HN 2.067 nan 8.240 nan 0.000 0.511 173 G N 1.371 110.193 108.800 0.038 0.000 2.175 173 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 173 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 173 G C -0.124 174.800 174.900 0.041 0.000 0.982 173 G CA 0.159 45.281 45.100 0.036 0.000 0.641 173 G HN 0.623 nan 8.290 nan 0.000 0.527 174 L N 0.313 121.564 121.223 0.048 0.000 2.352 174 L HA 0.846 5.186 4.340 -0.000 0.000 0.269 174 L C 0.467 177.380 176.870 0.071 0.000 1.034 174 L CA -0.521 54.353 54.840 0.056 0.000 0.806 174 L CB 1.959 44.054 42.059 0.059 0.000 1.244 174 L HN 0.385 nan 8.230 nan 0.000 0.447 175 A N 1.152 124.020 122.820 0.080 0.000 2.398 175 A HA 0.807 5.127 4.320 -0.000 0.000 0.301 175 A C -0.604 177.054 177.584 0.123 0.000 1.041 175 A CA -0.484 51.615 52.037 0.103 0.000 0.711 175 A CB 1.574 20.625 19.000 0.085 0.000 1.240 175 A HN 0.744 nan 8.150 nan 0.000 0.420 176 A N 1.526 124.458 122.820 0.186 0.000 2.322 176 A HA 0.783 5.103 4.320 -0.000 0.000 0.269 176 A C 0.688 178.369 177.584 0.161 0.000 1.094 176 A CA 0.397 52.565 52.037 0.219 0.000 0.807 176 A CB 0.147 19.376 19.000 0.381 0.000 1.047 176 A HN 1.756 nan 8.150 nan 0.000 0.487 177 T N -1.184 113.418 114.554 0.080 0.000 2.940 177 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 177 T C -2.364 172.245 174.700 -0.152 0.000 1.045 177 T CA -1.778 60.294 62.100 -0.047 0.000 1.018 177 T CB 1.461 70.294 68.868 -0.058 0.000 1.151 177 T HN 0.217 nan 8.240 nan 0.000 0.529 178 P HA -0.025 nan 4.420 nan 0.000 0.218 178 P C 1.071 178.238 177.300 -0.222 0.000 1.148 178 P CA 0.929 63.694 63.100 -0.558 0.000 0.822 178 P CB 0.085 31.316 31.700 -0.782 0.000 0.784 179 E N -0.731 119.374 120.200 -0.158 0.000 2.106 179 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 179 E C 1.725 178.299 176.600 -0.044 0.000 0.984 179 E CA 1.045 57.393 56.400 -0.087 0.000 0.806 179 E CB -0.899 28.761 29.700 -0.067 0.000 0.750 179 E HN 0.252 nan 8.360 nan 0.000 0.458 180 D N 0.119 120.509 120.400 -0.016 0.000 2.097 180 D HA -0.120 4.519 4.640 -0.000 0.000 0.195 180 D C 1.847 178.177 176.300 0.049 0.000 0.989 180 D CA 1.511 55.535 54.000 0.040 0.000 0.827 180 D CB -0.292 40.572 40.800 0.106 0.000 0.966 180 D HN 0.193 nan 8.370 nan 0.000 0.456 181 A N 0.887 123.733 122.820 0.043 0.000 1.858 181 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 181 A C 2.181 179.695 177.584 -0.116 0.000 1.190 181 A CA 2.182 54.231 52.037 0.020 0.000 0.617 181 A CB -0.780 18.140 19.000 -0.132 0.000 0.827 181 A HN 0.177 nan 8.150 nan 0.000 0.443 182 Q N 0.288 120.019 119.800 -0.114 0.000 2.096 182 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 182 Q C 1.422 177.416 176.000 -0.011 0.000 0.982 182 Q CA 2.348 58.103 55.803 -0.079 0.000 0.850 182 Q CB -0.463 28.240 28.738 -0.059 0.000 0.901 182 Q HN 0.626 nan 8.270 nan 0.000 0.422 183 D N -0.322 120.070 120.400 -0.014 0.000 2.097 183 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 183 D C 1.815 178.109 176.300 -0.011 0.000 0.989 183 D CA 1.333 55.328 54.000 -0.007 0.000 0.827 183 D CB -0.257 40.536 40.800 -0.012 0.000 0.966 183 D HN 0.364 nan 8.370 nan 0.000 0.456 184 I N 0.518 121.064 120.570 -0.040 0.000 2.353 184 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 184 I C 2.084 178.170 176.117 -0.052 0.000 1.119 184 I CA 1.420 62.641 61.300 -0.133 0.000 1.417 184 I CB -0.258 37.481 38.000 -0.433 0.000 1.078 184 I HN 0.078 nan 8.210 nan 0.000 0.421 185 H N -0.038 118.960 119.070 -0.120 0.000 2.353 185 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 185 H C 2.177 177.493 175.328 -0.019 0.000 1.090 185 H CA 1.147 57.169 56.048 -0.043 0.000 1.327 185 H CB 0.020 29.790 29.762 0.013 0.000 1.383 185 H HN 0.454 nan 8.280 nan 0.000 0.508 186 A N 0.597 123.487 122.820 0.115 0.000 1.902 186 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 186 A C 2.618 180.227 177.584 0.042 0.000 1.181 186 A CA 1.746 53.820 52.037 0.062 0.000 0.623 186 A CB -0.546 18.478 19.000 0.039 0.000 0.818 186 A HN 0.266 nan 8.150 nan 0.000 0.443 187 S N -0.274 115.441 115.700 0.025 0.000 2.368 187 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 187 S C 1.798 176.430 174.600 0.053 0.000 1.030 187 S CA 1.390 59.604 58.200 0.023 0.000 0.999 187 S CB -0.460 62.732 63.200 -0.014 0.000 0.844 187 S HN 0.541 nan 8.310 nan 0.000 0.459 188 I N 1.019 121.606 120.570 0.027 0.000 2.226 188 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 188 I C 2.732 178.907 176.117 0.096 0.000 1.100 188 I CA 1.139 62.478 61.300 0.064 0.000 1.374 188 I CB -0.263 37.729 38.000 -0.012 0.000 1.057 188 I HN 0.200 nan 8.210 nan 0.000 0.413 189 R N 1.268 121.796 120.500 0.047 0.000 2.075 189 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 189 R C 2.360 178.669 176.300 0.015 0.000 1.126 189 R CA 1.521 57.634 56.100 0.022 0.000 0.963 189 R CB -0.091 30.223 30.300 0.024 0.000 0.858 189 R HN 0.216 nan 8.270 nan 0.000 0.435 190 K N -0.373 120.052 120.400 0.042 0.000 2.057 190 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 190 K C 1.926 178.551 176.600 0.042 0.000 1.050 190 K CA 1.389 57.695 56.287 0.032 0.000 0.935 190 K CB -0.242 32.284 32.500 0.045 0.000 0.715 190 K HN 0.115 nan 8.250 nan 0.000 0.439 191 F N 1.783 121.706 119.950 -0.046 0.000 2.075 191 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 191 F C 1.669 177.423 175.800 -0.077 0.000 1.113 191 F CA 1.381 59.350 58.000 -0.051 0.000 1.218 191 F CB -0.366 38.608 39.000 -0.043 0.000 0.984 191 F HN -0.053 nan 8.300 nan 0.000 0.472 192 L N 0.023 121.099 121.223 -0.245 0.000 2.191 192 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 192 L C 2.711 179.372 176.870 -0.349 0.000 1.103 192 L CA 0.939 55.536 54.840 -0.405 0.000 0.769 192 L CB -1.105 40.804 42.059 -0.251 0.000 0.908 192 L HN 0.307 nan 8.230 nan 0.000 0.438 193 A N 0.080 122.768 122.820 -0.220 0.000 1.930 193 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 193 A C 2.521 179.993 177.584 -0.186 0.000 1.175 193 A CA 1.797 53.735 52.037 -0.165 0.000 0.627 193 A CB -0.560 18.384 19.000 -0.094 0.000 0.815 193 A HN 0.513 nan 8.150 nan 0.000 0.443 194 S N -0.682 114.883 115.700 -0.226 0.000 2.447 194 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 194 S C 1.712 176.163 174.600 -0.249 0.000 1.006 194 S CA 1.202 59.279 58.200 -0.204 0.000 0.957 194 S CB -0.068 63.022 63.200 -0.182 0.000 0.773 194 S HN 0.472 nan 8.310 nan 0.000 0.507 195 K N 1.065 121.246 120.400 -0.365 0.000 2.214 195 K HA 0.373 4.693 4.320 -0.000 0.000 0.201 195 K C 1.792 178.237 176.600 -0.257 0.000 1.049 195 K CA 0.563 56.649 56.287 -0.335 0.000 0.978 195 K CB -0.380 31.834 32.500 -0.477 0.000 0.842 195 K HN 0.411 nan 8.250 nan 0.000 0.474 196 L N -0.150 120.904 121.223 -0.281 0.000 2.664 196 L HA 0.255 4.595 4.340 -0.000 0.000 0.233 196 L C 0.445 177.224 176.870 -0.152 0.000 1.113 196 L CA -0.029 54.676 54.840 -0.225 0.000 0.896 196 L CB 0.365 42.240 42.059 -0.308 0.000 1.163 196 L HN 0.246 nan 8.230 nan 0.000 0.497 197 G N 0.148 108.861 108.800 -0.145 0.000 2.712 197 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 197 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 197 G C -0.176 174.670 174.900 -0.090 0.000 1.181 197 G CA -0.425 44.615 45.100 -0.100 0.000 0.762 197 G HN 0.020 nan 8.290 nan 0.000 0.641 198 D N 0.288 120.647 120.400 -0.067 0.000 2.133 198 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 198 D C 2.249 178.524 176.300 -0.042 0.000 0.997 198 D CA 1.621 55.590 54.000 -0.052 0.000 0.840 198 D CB 0.091 40.869 40.800 -0.036 0.000 0.947 198 D HN 0.609 nan 8.370 nan 0.000 0.452 199 K N 0.733 121.111 120.400 -0.037 0.000 2.026 199 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 199 K C 2.088 178.673 176.600 -0.025 0.000 1.048 199 K CA 1.410 57.682 56.287 -0.025 0.000 0.929 199 K CB -0.059 32.428 32.500 -0.020 0.000 0.713 199 K HN 0.001 nan 8.250 nan 0.000 0.439 200 A N 0.978 123.775 122.820 -0.039 0.000 1.902 200 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 200 A C 2.324 179.882 177.584 -0.043 0.000 1.181 200 A CA 1.898 53.913 52.037 -0.037 0.000 0.623 200 A CB -0.829 18.133 19.000 -0.064 0.000 0.818 200 A HN 0.507 nan 8.150 nan 0.000 0.443 201 A N 0.273 123.052 122.820 -0.070 0.000 1.972 201 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 201 A C 2.449 180.018 177.584 -0.024 0.000 1.169 201 A CA 2.213 54.211 52.037 -0.065 0.000 0.635 201 A CB -0.874 18.077 19.000 -0.082 0.000 0.810 201 A HN 1.035 nan 8.150 nan 0.000 0.446 202 S N -0.271 115.419 115.700 -0.016 0.000 2.481 202 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 202 S C 1.315 175.924 174.600 0.014 0.000 0.996 202 S CA 1.175 59.376 58.200 0.001 0.000 0.942 202 S CB -0.281 62.919 63.200 -0.000 0.000 0.768 202 S HN 0.699 nan 8.310 nan 0.000 0.520 203 E N 0.223 120.431 120.200 0.014 0.000 2.452 203 E HA 0.257 4.606 4.350 -0.000 0.000 0.197 203 E C -0.068 176.554 176.600 0.036 0.000 1.022 203 E CA -0.340 56.077 56.400 0.028 0.000 0.890 203 E CB 0.080 29.796 29.700 0.027 0.000 0.918 203 E HN 0.389 nan 8.360 nan 0.000 0.496 204 L N 2.147 123.388 121.223 0.031 0.000 2.410 204 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 204 L C -0.317 176.566 176.870 0.023 0.000 1.144 204 L CA -0.026 54.837 54.840 0.039 0.000 0.863 204 L CB 0.364 42.450 42.059 0.045 0.000 1.140 204 L HN -0.246 nan 8.230 nan 0.000 0.463 205 R N 5.500 125.998 120.500 -0.004 0.000 2.298 205 R HA 0.510 4.850 4.340 -0.000 0.000 0.310 205 R C -0.798 175.462 176.300 -0.068 0.000 1.068 205 R CA 0.130 56.211 56.100 -0.031 0.000 0.957 205 R CB 0.461 30.707 30.300 -0.090 0.000 1.003 205 R HN 0.627 nan 8.270 nan 0.000 0.454 206 I N 5.550 126.103 120.570 -0.028 0.000 2.382 206 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 206 I C -0.469 175.642 176.117 -0.010 0.000 1.007 206 I CA -0.587 60.658 61.300 -0.092 0.000 1.142 206 I CB 0.944 38.849 38.000 -0.158 0.000 1.289 206 I HN 0.296 nan 8.210 nan 0.000 0.453 207 L N 5.709 126.906 121.223 -0.043 0.000 2.334 207 L HA 0.380 4.720 4.340 -0.000 0.000 0.277 207 L C -0.499 176.522 176.870 0.251 0.000 1.075 207 L CA -0.895 53.982 54.840 0.062 0.000 0.804 207 L CB 0.701 42.742 42.059 -0.030 0.000 1.174 207 L HN 0.435 nan 8.230 nan 0.000 0.438 208 Y N 0.960 121.369 120.300 0.182 0.000 2.393 208 Y HA 0.406 4.956 4.550 -0.000 0.000 0.338 208 Y C 0.864 176.895 175.900 0.218 0.000 1.029 208 Y CA -0.690 57.583 58.100 0.290 0.000 1.239 208 Y CB 1.524 40.011 38.460 0.044 0.000 1.170 208 Y HN 0.616 nan 8.280 nan 0.000 0.515 209 G N 4.088 112.650 108.800 -0.396 0.000 3.393 209 G HA2 0.290 4.250 3.960 -0.000 0.000 0.255 209 G HA3 0.290 4.250 3.960 -0.000 0.000 0.255 209 G C 0.518 175.079 174.900 -0.566 0.000 1.097 209 G CA 0.153 45.030 45.100 -0.372 0.000 0.780 209 G HN 0.999 nan 8.290 nan 0.000 0.540 210 G N 0.060 108.141 108.800 -1.198 0.000 2.508 210 G HA2 0.351 4.311 3.960 -0.000 0.000 0.278 210 G HA3 0.351 4.311 3.960 -0.000 0.000 0.278 210 G C 0.264 175.043 174.900 -0.203 0.000 1.389 210 G CA -0.113 44.602 45.100 -0.641 0.000 1.050 210 G HN 0.214 nan 8.290 nan 0.000 0.522 211 S N -0.469 115.272 115.700 0.068 0.000 2.571 211 S HA 0.417 4.887 4.470 -0.000 0.000 0.297 211 S C 0.261 174.971 174.600 0.182 0.000 1.234 211 S CA 0.119 58.388 58.200 0.114 0.000 1.120 211 S CB -0.722 62.559 63.200 0.135 0.000 0.923 211 S HN 1.155 nan 8.310 nan 0.000 0.504 212 A N 5.239 128.085 122.820 0.044 0.000 2.335 212 A HA 0.704 5.024 4.320 -0.000 0.000 0.304 212 A C -0.381 177.134 177.584 -0.115 0.000 1.118 212 A CA -0.979 50.990 52.037 -0.113 0.000 0.757 212 A CB 0.946 19.725 19.000 -0.369 0.000 1.188 212 A HN 0.926 nan 8.150 nan 0.000 0.460 213 N N 0.620 119.268 118.700 -0.086 0.000 2.902 213 N HA 0.567 5.307 4.740 -0.000 0.000 0.268 213 N C 0.981 176.476 175.510 -0.026 0.000 1.450 213 N CA -0.176 52.856 53.050 -0.030 0.000 0.819 213 N CB 0.378 38.875 38.487 0.016 0.000 1.540 213 N HN 0.347 nan 8.380 nan 0.000 0.545 214 G N -0.543 108.265 108.800 0.012 0.000 2.450 214 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 214 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 214 G C 0.893 175.810 174.900 0.029 0.000 1.130 214 G CA 1.141 46.254 45.100 0.022 0.000 0.760 214 G HN 0.508 nan 8.290 nan 0.000 0.557 215 S N 1.356 117.076 115.700 0.032 0.000 2.371 215 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 215 S C 2.084 176.717 174.600 0.055 0.000 1.029 215 S CA 1.379 59.602 58.200 0.038 0.000 0.978 215 S CB -0.183 63.038 63.200 0.035 0.000 0.833 215 S HN 0.743 nan 8.310 nan 0.000 0.466 216 N N 1.386 120.133 118.700 0.079 0.000 2.236 216 N HA 0.303 5.043 4.740 -0.000 0.000 0.196 216 N C 1.197 176.859 175.510 0.254 0.000 1.114 216 N CA 0.691 53.824 53.050 0.137 0.000 0.859 216 N CB -0.376 38.220 38.487 0.181 0.000 0.982 216 N HN 0.211 nan 8.380 nan 0.000 0.493 217 A N 0.831 123.742 122.820 0.151 0.000 1.892 217 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 217 A C 2.181 180.020 177.584 0.426 0.000 1.188 217 A CA 1.876 54.024 52.037 0.184 0.000 0.631 217 A CB -1.158 17.844 19.000 0.004 0.000 0.822 217 A HN 0.209 nan 8.150 nan 0.000 0.447 218 V N 1.061 121.114 119.914 0.232 0.000 2.568 218 V HA -0.202 3.917 4.120 -0.000 0.000 0.253 218 V C 2.594 178.769 176.094 0.134 0.000 1.072 218 V CA 2.925 65.325 62.300 0.167 0.000 1.084 218 V CB -1.034 30.837 31.823 0.080 0.000 0.676 218 V HN 0.854 nan 8.190 nan 0.000 0.469 219 T N -3.434 111.177 114.554 0.095 0.000 3.113 219 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 219 T C 1.175 175.725 174.700 -0.249 0.000 1.143 219 T CA 1.155 63.185 62.100 -0.117 0.000 1.090 219 T CB -0.555 68.156 68.868 -0.263 0.000 0.922 219 T HN 0.526 nan 8.240 nan 0.000 0.521 220 F N 1.326 121.334 119.950 0.096 0.000 2.678 220 F HA 0.355 4.881 4.527 -0.000 0.000 0.305 220 F C 2.086 177.908 175.800 0.037 0.000 1.090 220 F CA -0.741 57.304 58.000 0.074 0.000 1.272 220 F CB 0.200 39.333 39.000 0.222 0.000 1.060 220 F HN 0.175 nan 8.300 nan 0.000 0.576 221 K N -0.058 120.447 120.400 0.176 0.000 2.152 221 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 221 K C 0.354 176.958 176.600 0.006 0.000 1.048 221 K CA 1.996 58.318 56.287 0.059 0.000 0.933 221 K CB -0.238 32.272 32.500 0.017 0.000 0.721 221 K HN 0.126 nan 8.250 nan 0.000 0.447 222 D N 0.744 121.145 120.400 0.001 0.000 2.368 222 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 222 D C -0.461 175.831 176.300 -0.013 0.000 1.112 222 D CA 0.150 54.140 54.000 -0.016 0.000 0.834 222 D CB 0.440 41.224 40.800 -0.026 0.000 0.953 222 D HN 0.076 nan 8.370 nan 0.000 0.505 223 K N 1.189 121.590 120.400 0.000 0.000 2.273 223 K HA 0.348 4.668 4.320 -0.000 0.000 0.287 223 K C 0.942 177.544 176.600 0.004 0.000 1.089 223 K CA -0.303 55.979 56.287 -0.008 0.000 0.909 223 K CB 1.349 33.843 32.500 -0.010 0.000 1.123 223 K HN -0.113 nan 8.250 nan 0.000 0.473 224 A N 3.066 125.889 122.820 0.004 0.000 1.986 224 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 224 A C 0.937 178.544 177.584 0.039 0.000 1.171 224 A CA 1.835 53.883 52.037 0.017 0.000 0.640 224 A CB -0.163 18.844 19.000 0.012 0.000 0.811 224 A HN 0.693 nan 8.150 nan 0.000 0.451 225 D N -1.605 118.822 120.400 0.045 0.000 2.363 225 D HA 0.252 4.892 4.640 -0.000 0.000 0.214 225 D C -0.450 175.958 176.300 0.181 0.000 1.093 225 D CA -0.002 54.059 54.000 0.101 0.000 0.837 225 D CB 0.667 41.535 40.800 0.114 0.000 0.948 225 D HN 0.143 nan 8.370 nan 0.000 0.507 226 V N 1.925 121.876 119.914 0.062 0.000 2.348 226 V HA 0.099 4.219 4.120 -0.000 0.000 0.270 226 V C 0.173 176.315 176.094 0.081 0.000 1.037 226 V CA -0.299 62.013 62.300 0.020 0.000 0.872 226 V CB 1.408 33.129 31.823 -0.170 0.000 1.002 226 V HN 0.090 nan 8.190 nan 0.000 0.464 227 D N 3.880 124.354 120.400 0.123 0.000 2.340 227 D HA 0.380 5.020 4.640 -0.000 0.000 0.217 227 D C 0.876 177.211 176.300 0.059 0.000 1.081 227 D CA 0.861 54.943 54.000 0.137 0.000 0.842 227 D CB 1.446 42.309 40.800 0.105 0.000 0.934 227 D HN 0.749 nan 8.370 nan 0.000 0.511 228 G N -0.209 108.477 108.800 -0.189 0.000 2.351 228 G HA2 0.301 4.261 3.960 -0.000 0.000 0.279 228 G HA3 0.301 4.261 3.960 -0.000 0.000 0.279 228 G C -1.827 172.657 174.900 -0.694 0.000 1.297 228 G CA -1.001 43.731 45.100 -0.613 0.000 0.886 228 G HN 0.018 nan 8.290 nan 0.000 0.493 229 F N -1.125 118.780 119.950 -0.074 0.000 2.626 229 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 229 F C -0.488 175.341 175.800 0.048 0.000 1.088 229 F CA -0.828 57.179 58.000 0.011 0.000 0.949 229 F CB 2.296 41.300 39.000 0.005 0.000 1.322 229 F HN 0.451 nan 8.300 nan 0.000 0.461 230 L N 3.154 124.523 121.223 0.244 0.000 2.356 230 L HA 0.615 4.955 4.340 -0.000 0.000 0.264 230 L C -1.053 175.902 176.870 0.141 0.000 1.029 230 L CA -0.525 54.410 54.840 0.159 0.000 0.897 230 L CB 0.521 42.623 42.059 0.071 0.000 1.256 230 L HN 0.363 nan 8.230 nan 0.000 0.444 231 V N 4.456 124.479 119.914 0.182 0.000 2.686 231 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 231 V C 1.140 177.277 176.094 0.073 0.000 1.055 231 V CA 0.451 62.828 62.300 0.127 0.000 1.050 231 V CB 0.742 32.701 31.823 0.227 0.000 0.984 231 V HN 0.819 nan 8.190 nan 0.000 0.482 232 G N 2.599 111.424 108.800 0.041 0.000 3.380 232 G HA2 0.352 4.312 3.960 -0.000 0.000 0.188 232 G HA3 0.352 4.312 3.960 -0.000 0.000 0.188 232 G C 1.352 176.249 174.900 -0.005 0.000 1.892 232 G CA 0.310 45.428 45.100 0.030 0.000 0.912 232 G HN 0.931 nan 8.290 nan 0.000 0.609 233 G N 0.688 109.482 108.800 -0.010 0.000 2.507 233 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.221 233 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.221 233 G C 1.903 176.762 174.900 -0.068 0.000 1.119 233 G CA 1.842 46.917 45.100 -0.041 0.000 0.751 233 G HN 0.861 nan 8.290 nan 0.000 0.574 234 A N 1.108 123.908 122.820 -0.033 0.000 2.067 234 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 234 A C 2.619 180.170 177.584 -0.055 0.000 1.158 234 A CA 2.073 54.103 52.037 -0.011 0.000 0.661 234 A CB -0.518 18.508 19.000 0.044 0.000 0.801 234 A HN 0.759 nan 8.150 nan 0.000 0.452 235 S N -0.360 115.221 115.700 -0.198 0.000 2.507 235 S HA 0.044 4.513 4.470 -0.000 0.000 0.235 235 S C 1.390 175.625 174.600 -0.607 0.000 0.988 235 S CA 1.013 58.814 58.200 -0.665 0.000 0.944 235 S CB -0.484 62.320 63.200 -0.661 0.000 0.762 235 S HN 0.487 nan 8.310 nan 0.000 0.526 236 L N -0.234 120.731 121.223 -0.430 0.000 2.567 236 L HA 0.316 4.656 4.340 -0.000 0.000 0.225 236 L C 0.716 177.425 176.870 -0.269 0.000 1.119 236 L CA 0.209 54.755 54.840 -0.490 0.000 0.871 236 L CB -0.102 41.713 42.059 -0.407 0.000 1.036 236 L HN 0.171 nan 8.230 nan 0.000 0.459 237 K N -0.372 119.937 120.400 -0.151 0.000 2.258 237 K HA 0.345 4.665 4.320 -0.000 0.000 0.236 237 K C -1.820 174.792 176.600 0.020 0.000 1.008 237 K CA -1.878 54.374 56.287 -0.058 0.000 0.869 237 K CB 1.059 33.540 32.500 -0.032 0.000 1.171 237 K HN -0.402 nan 8.250 nan 0.000 0.447 238 P HA -0.237 nan 4.420 nan 0.000 0.218 238 P C 0.619 177.967 177.300 0.080 0.000 1.148 238 P CA 1.295 64.424 63.100 0.050 0.000 0.822 238 P CB 0.089 31.803 31.700 0.023 0.000 0.784 239 E N -1.442 118.802 120.200 0.073 0.000 2.401 239 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 239 E C 1.598 178.277 176.600 0.131 0.000 1.023 239 E CA 0.422 56.868 56.400 0.077 0.000 0.859 239 E CB -1.122 28.610 29.700 0.055 0.000 0.780 239 E HN 0.173 nan 8.360 nan 0.000 0.523 240 F N 2.052 121.996 119.950 -0.009 0.000 2.161 240 F HA -0.164 4.363 4.527 0.000 0.000 0.300 240 F C 1.945 177.757 175.800 0.020 0.000 1.089 240 F CA 0.952 58.953 58.000 0.002 0.000 1.282 240 F CB -0.262 38.743 39.000 0.008 0.000 1.010 240 F HN -0.117 nan 8.300 nan 0.000 0.485 241 V N 0.348 120.274 119.914 0.019 0.000 2.407 241 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 241 V C 2.136 178.194 176.094 -0.061 0.000 1.055 241 V CA 2.148 64.405 62.300 -0.073 0.000 1.049 241 V CB -0.728 31.094 31.823 -0.000 0.000 0.662 241 V HN 0.238 nan 8.190 nan 0.000 0.455 242 D N 0.092 120.486 120.400 -0.010 0.000 2.144 242 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 242 D C 2.076 178.384 176.300 0.014 0.000 0.984 242 D CA 1.290 55.294 54.000 0.008 0.000 0.834 242 D CB -0.167 40.647 40.800 0.022 0.000 0.955 242 D HN 0.408 nan 8.370 nan 0.000 0.465 243 I N 0.760 121.324 120.570 -0.010 0.000 2.226 243 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 243 I C 2.389 178.568 176.117 0.104 0.000 1.100 243 I CA 0.755 62.065 61.300 0.017 0.000 1.374 243 I CB -0.189 37.781 38.000 -0.049 0.000 1.057 243 I HN -0.055 nan 8.210 nan 0.000 0.413 244 I N 0.848 121.380 120.570 -0.064 0.000 2.335 244 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 244 I C 1.255 177.451 176.117 0.133 0.000 1.129 244 I CA 1.752 63.051 61.300 -0.001 0.000 1.402 244 I CB -0.485 37.388 38.000 -0.213 0.000 1.069 244 I HN 0.298 nan 8.210 nan 0.000 0.424 245 N N -0.228 118.507 118.700 0.059 0.000 2.270 245 N HA -0.038 4.702 4.740 -0.000 0.000 0.198 245 N C 1.594 177.126 175.510 0.037 0.000 1.117 245 N CA 0.355 53.428 53.050 0.038 0.000 0.845 245 N CB 0.236 38.729 38.487 0.011 0.000 0.980 245 N HN 0.229 nan 8.380 nan 0.000 0.486 246 S N 0.269 116.025 115.700 0.095 0.000 2.500 246 S HA -0.062 4.408 4.470 -0.000 0.000 0.239 246 S C 1.372 175.969 174.600 -0.005 0.000 0.989 246 S CA 0.636 58.891 58.200 0.091 0.000 0.951 246 S CB 0.046 63.381 63.200 0.226 0.000 0.759 246 S HN 0.280 nan 8.310 nan 0.000 0.523 247 R N 0.792 121.212 120.500 -0.135 0.000 2.613 247 R HA 0.339 4.679 4.340 -0.000 0.000 0.361 247 R C -0.465 175.745 176.300 -0.149 0.000 1.072 247 R CA -0.381 55.584 56.100 -0.226 0.000 1.089 247 R CB 0.170 30.141 30.300 -0.549 0.000 1.343 247 R HN 0.348 nan 8.270 nan 0.000 0.571 248 N N 0.000 118.651 118.700 -0.082 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 248 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667