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 2ypi_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKWV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDWTNVV VAYEPVWAIG 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 0.000 177.611 177.584 0.044 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N 1.536 122.071 120.500 0.059 0.000 2.754 3 R HA 0.358 4.698 4.340 -0.000 0.000 0.255 3 R C -1.097 175.266 176.300 0.106 0.000 1.723 3 R CA -0.024 56.120 56.100 0.073 0.000 1.596 3 R CB 0.175 30.510 30.300 0.059 0.000 1.424 3 R HN 0.368 nan 8.270 nan 0.000 0.662 4 T N 2.196 116.821 114.554 0.118 0.000 2.196 4 T HA -0.248 4.102 4.350 -0.000 0.000 0.176 4 T C 0.159 174.992 174.700 0.222 0.000 1.047 4 T CA 0.899 63.091 62.100 0.153 0.000 1.355 4 T CB -0.380 68.561 68.868 0.121 0.000 0.970 4 T HN 0.193 nan 8.240 nan 0.000 0.419 5 F N 5.217 125.194 119.950 0.046 0.000 2.571 5 F HA 0.387 4.914 4.527 0.000 0.000 0.384 5 F C -0.098 175.735 175.800 0.055 0.000 1.058 5 F CA -0.992 57.035 58.000 0.046 0.000 1.200 5 F CB -0.041 38.970 39.000 0.019 0.000 1.077 5 F HN 0.494 nan 8.300 nan 0.000 0.558 6 F N 6.952 126.719 119.950 -0.305 0.000 2.427 6 F HA 0.537 5.064 4.527 -0.000 0.000 0.348 6 F C -1.340 174.135 175.800 -0.542 0.000 1.125 6 F CA -1.270 56.513 58.000 -0.363 0.000 0.989 6 F CB 1.054 39.907 39.000 -0.245 0.000 1.165 6 F HN 0.091 nan 8.300 nan 0.000 0.442 7 V N 5.775 125.525 119.914 -0.273 0.000 2.325 7 V HA 0.518 4.638 4.120 -0.000 0.000 0.280 7 V C 0.472 176.646 176.094 0.132 0.000 1.016 7 V CA -0.825 61.412 62.300 -0.104 0.000 0.818 7 V CB 0.997 32.630 31.823 -0.317 0.000 1.019 7 V HN 0.917 nan 8.190 nan 0.000 0.434 8 G N 2.672 111.736 108.800 0.440 0.000 2.370 8 G HA2 0.541 4.501 3.960 -0.000 0.000 0.272 8 G HA3 0.541 4.501 3.960 -0.000 0.000 0.272 8 G C 0.210 175.349 174.900 0.399 0.000 1.208 8 G CA -0.166 45.206 45.100 0.453 0.000 0.856 8 G HN 0.960 nan 8.290 nan 0.000 0.500 9 G N 1.162 110.184 108.800 0.370 0.000 2.588 9 G HA2 0.364 4.324 3.960 -0.000 0.000 0.312 9 G HA3 0.364 4.324 3.960 -0.000 0.000 0.312 9 G C -0.522 174.516 174.900 0.229 0.000 1.257 9 G CA -0.628 44.593 45.100 0.201 0.000 0.994 9 G HN 0.562 nan 8.290 nan 0.000 0.498 10 N N 2.730 121.561 118.700 0.219 0.000 2.462 10 N HA 0.219 4.958 4.740 -0.000 0.000 0.242 10 N C 0.841 176.538 175.510 0.312 0.000 1.010 10 N CA -1.132 52.043 53.050 0.209 0.000 0.939 10 N CB 0.306 38.874 38.487 0.135 0.000 1.127 10 N HN 0.417 nan 8.380 nan 0.000 0.509 11 F N 2.731 122.643 119.950 -0.065 0.000 2.699 11 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 11 F C 1.462 177.240 175.800 -0.036 0.000 1.154 11 F CA -0.480 57.482 58.000 -0.064 0.000 1.457 11 F CB -0.018 38.942 39.000 -0.067 0.000 1.106 11 F HN 0.361 nan 8.300 nan 0.000 0.585 12 K N -0.125 120.350 120.400 0.125 0.000 1.939 12 K HA -0.297 4.023 4.320 -0.000 0.000 0.165 12 K C -0.164 176.487 176.600 0.085 0.000 1.508 12 K CA 1.066 57.388 56.287 0.058 0.000 0.525 12 K CB -1.252 31.277 32.500 0.047 0.000 0.615 12 K HN 0.038 nan 8.250 nan 0.000 0.888 13 L N 3.208 124.478 121.223 0.078 0.000 2.719 13 L HA 0.249 4.589 4.340 -0.000 0.000 0.236 13 L C -0.954 175.967 176.870 0.085 0.000 1.285 13 L CA 0.288 55.178 54.840 0.083 0.000 1.222 13 L CB -0.615 41.485 42.059 0.068 0.000 1.493 13 L HN 0.308 nan 8.230 nan 0.000 0.415 14 N N 1.248 120.015 118.700 0.112 0.000 2.264 14 N HA 0.836 5.576 4.740 -0.000 0.000 0.288 14 N C -0.583 175.002 175.510 0.126 0.000 1.094 14 N CA -0.242 52.855 53.050 0.078 0.000 0.817 14 N CB 2.512 41.008 38.487 0.015 0.000 1.604 14 N HN 0.259 nan 8.380 nan 0.000 0.473 15 G N -0.249 108.559 108.800 0.013 0.000 2.335 15 G HA2 0.261 4.221 3.960 -0.000 0.000 0.592 15 G HA3 0.261 4.221 3.960 -0.000 0.000 0.592 15 G C -1.514 173.162 174.900 -0.374 0.000 1.442 15 G CA -0.383 44.655 45.100 -0.103 0.000 0.976 15 G HN 0.710 nan 8.290 nan 0.000 0.652 16 S N -0.788 114.579 115.700 -0.555 0.000 2.607 16 S HA 0.683 5.153 4.470 -0.000 0.000 0.273 16 S C 0.839 175.116 174.600 -0.539 0.000 1.148 16 S CA -0.089 57.813 58.200 -0.495 0.000 0.833 16 S CB 1.880 64.977 63.200 -0.171 0.000 1.130 16 S HN 0.784 nan 8.310 nan 0.000 0.470 17 K N 0.529 120.780 120.400 -0.248 0.000 2.365 17 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 17 K C 2.091 178.808 176.600 0.195 0.000 1.045 17 K CA 1.328 57.593 56.287 -0.037 0.000 0.962 17 K CB -0.036 32.343 32.500 -0.202 0.000 0.759 17 K HN 0.720 nan 8.250 nan 0.000 0.469 18 Q N -0.771 119.063 119.800 0.056 0.000 2.204 18 Q HA 0.060 4.400 4.340 -0.000 0.000 0.198 18 Q C 1.682 177.696 176.000 0.023 0.000 0.946 18 Q CA 0.865 56.704 55.803 0.060 0.000 0.859 18 Q CB 0.076 28.823 28.738 0.014 0.000 0.946 18 Q HN -0.058 nan 8.270 nan 0.000 0.474 19 S N 1.914 117.592 115.700 -0.038 0.000 2.343 19 S HA -0.069 4.401 4.470 -0.000 0.000 0.212 19 S C 1.999 176.590 174.600 -0.016 0.000 1.033 19 S CA 1.256 59.421 58.200 -0.059 0.000 1.004 19 S CB -0.430 62.708 63.200 -0.103 0.000 0.977 19 S HN 0.346 nan 8.310 nan 0.000 0.427 20 I N 1.708 122.280 120.570 0.003 0.000 2.231 20 I HA -0.362 3.808 4.170 -0.000 0.000 0.251 20 I C 2.461 178.608 176.117 0.049 0.000 1.076 20 I CA 1.675 63.036 61.300 0.102 0.000 1.347 20 I CB -0.554 37.514 38.000 0.112 0.000 1.038 20 I HN 0.347 nan 8.210 nan 0.000 0.429 21 K N 0.732 121.168 120.400 0.061 0.000 2.044 21 K HA -0.117 4.202 4.320 -0.000 0.000 0.204 21 K C 2.080 178.675 176.600 -0.008 0.000 1.049 21 K CA 0.780 57.059 56.287 -0.014 0.000 0.945 21 K CB 0.050 32.596 32.500 0.075 0.000 0.724 21 K HN 0.216 nan 8.250 nan 0.000 0.440 22 E N 0.832 121.035 120.200 0.006 0.000 2.038 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 22 E C 2.047 178.639 176.600 -0.012 0.000 1.000 22 E CA 1.620 58.018 56.400 -0.005 0.000 0.803 22 E CB -0.170 29.522 29.700 -0.012 0.000 0.750 22 E HN 0.343 nan 8.360 nan 0.000 0.448 23 I N 0.596 121.150 120.570 -0.026 0.000 2.087 23 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 23 I C 2.556 178.681 176.117 0.012 0.000 1.054 23 I CA 1.202 62.480 61.300 -0.036 0.000 1.311 23 I CB -0.582 37.366 38.000 -0.086 0.000 1.024 23 I HN 0.006 nan 8.210 nan 0.000 0.402 24 V N 0.526 120.449 119.914 0.015 0.000 2.343 24 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 24 V C 2.375 178.467 176.094 -0.003 0.000 1.051 24 V CA 1.994 64.296 62.300 0.002 0.000 1.036 24 V CB -0.596 31.188 31.823 -0.066 0.000 0.654 24 V HN 0.435 nan 8.190 nan 0.000 0.451 25 E N -0.306 119.889 120.200 -0.010 0.000 2.051 25 E HA -0.190 4.160 4.350 -0.000 0.000 0.189 25 E C 2.391 178.997 176.600 0.011 0.000 0.979 25 E CA 0.929 57.327 56.400 -0.003 0.000 0.803 25 E CB -0.261 29.436 29.700 -0.004 0.000 0.761 25 E HN 0.471 nan 8.360 nan 0.000 0.451 26 R N 1.011 121.519 120.500 0.014 0.000 2.134 26 R HA -0.252 4.088 4.340 -0.000 0.000 0.248 26 R C 2.097 178.419 176.300 0.037 0.000 1.143 26 R CA 1.595 57.709 56.100 0.023 0.000 0.957 26 R CB -0.379 29.935 30.300 0.023 0.000 0.867 26 R HN 0.108 nan 8.270 nan 0.000 0.441 27 L N 1.367 122.622 121.223 0.053 0.000 2.027 27 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 27 L C 2.140 179.033 176.870 0.038 0.000 1.074 27 L CA 1.533 56.415 54.840 0.071 0.000 0.745 27 L CB -0.580 41.544 42.059 0.108 0.000 0.898 27 L HN 0.250 nan 8.230 nan 0.000 0.433 28 N N -1.392 117.323 118.700 0.025 0.000 2.334 28 N HA -0.178 4.562 4.740 -0.000 0.000 0.187 28 N C 1.464 176.981 175.510 0.012 0.000 1.016 28 N CA 1.640 54.697 53.050 0.013 0.000 0.879 28 N CB -0.055 38.432 38.487 0.000 0.000 0.965 28 N HN 0.273 nan 8.380 nan 0.000 0.438 29 T N -1.049 113.515 114.554 0.015 0.000 3.043 29 T HA 0.408 4.758 4.350 -0.000 0.000 0.272 29 T C -0.303 174.406 174.700 0.015 0.000 0.990 29 T CA -0.354 61.754 62.100 0.013 0.000 0.897 29 T CB 0.188 69.063 68.868 0.011 0.000 1.111 29 T HN 0.147 nan 8.240 nan 0.000 0.529 30 A N 1.721 124.552 122.820 0.019 0.000 2.273 30 A HA 0.625 4.945 4.320 -0.000 0.000 0.315 30 A C 0.494 178.087 177.584 0.014 0.000 1.256 30 A CA -0.603 51.445 52.037 0.018 0.000 0.851 30 A CB 0.454 19.468 19.000 0.024 0.000 1.172 30 A HN 0.443 nan 8.150 nan 0.000 0.508 31 S N 1.972 117.679 115.700 0.011 0.000 2.714 31 S HA 0.220 4.690 4.470 -0.000 0.000 0.318 31 S C 0.163 174.769 174.600 0.009 0.000 1.219 31 S CA 0.537 58.742 58.200 0.009 0.000 1.175 31 S CB -0.803 62.402 63.200 0.008 0.000 0.961 31 S HN 1.649 nan 8.310 nan 0.000 0.518 32 I N -0.268 120.307 120.570 0.009 0.000 2.954 32 I HA 0.406 4.576 4.170 -0.000 0.000 0.318 32 I C -2.894 173.232 176.117 0.016 0.000 1.497 32 I CA -2.462 58.843 61.300 0.009 0.000 0.835 32 I CB -0.866 37.132 38.000 -0.003 0.000 1.721 32 I HN 0.297 nan 8.210 nan 0.000 0.633 33 P HA 0.034 nan 4.420 nan 0.000 0.288 33 P C 0.788 178.106 177.300 0.031 0.000 1.320 33 P CA 0.554 63.666 63.100 0.019 0.000 0.862 33 P CB 0.363 32.071 31.700 0.014 0.000 1.369 34 E N -1.305 118.908 120.200 0.023 0.000 3.533 34 E HA -0.365 3.985 4.350 -0.000 0.000 0.457 34 E C 1.098 177.719 176.600 0.034 0.000 1.598 34 E CA 1.896 58.311 56.400 0.025 0.000 1.248 34 E CB -1.988 27.726 29.700 0.023 0.000 1.278 34 E HN 0.600 nan 8.360 nan 0.000 0.395 35 N N 1.112 119.841 118.700 0.048 0.000 2.434 35 N HA 0.080 4.820 4.740 -0.000 0.000 0.196 35 N C -0.116 175.454 175.510 0.101 0.000 1.183 35 N CA 0.036 53.124 53.050 0.064 0.000 0.849 35 N CB 0.335 38.856 38.487 0.057 0.000 0.992 35 N HN 0.014 nan 8.380 nan 0.000 0.460 36 V N 0.891 120.856 119.914 0.086 0.000 2.644 36 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 36 V C -0.415 175.653 176.094 -0.045 0.000 1.053 36 V CA -0.390 61.959 62.300 0.083 0.000 0.987 36 V CB 1.751 33.649 31.823 0.125 0.000 1.006 36 V HN 0.119 nan 8.190 nan 0.000 0.472 37 E N 4.202 124.299 120.200 -0.171 0.000 2.235 37 E HA 0.485 4.835 4.350 -0.000 0.000 0.252 37 E C -1.583 174.675 176.600 -0.571 0.000 0.886 37 E CA -0.446 55.764 56.400 -0.318 0.000 0.767 37 E CB 1.933 31.415 29.700 -0.364 0.000 1.205 37 E HN 0.623 nan 8.360 nan 0.000 0.421 38 V N 4.963 124.639 119.914 -0.396 0.000 2.435 38 V HA 0.601 4.721 4.120 -0.000 0.000 0.290 38 V C -0.828 175.085 176.094 -0.301 0.000 1.030 38 V CA -0.465 61.615 62.300 -0.367 0.000 0.881 38 V CB 1.550 33.301 31.823 -0.120 0.000 0.983 38 V HN 0.458 nan 8.190 nan 0.000 0.445 39 V N 7.693 127.392 119.914 -0.358 0.000 2.304 39 V HA 0.628 4.748 4.120 -0.000 0.000 0.278 39 V C -0.231 175.868 176.094 0.009 0.000 1.018 39 V CA -0.492 61.703 62.300 -0.174 0.000 0.814 39 V CB 0.709 32.391 31.823 -0.236 0.000 1.021 39 V HN 0.892 nan 8.190 nan 0.000 0.440 40 I N 3.541 124.122 120.570 0.019 0.000 2.532 40 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 40 I C -0.207 175.789 176.117 -0.202 0.000 1.014 40 I CA -0.250 61.036 61.300 -0.024 0.000 1.340 40 I CB 1.190 39.174 38.000 -0.026 0.000 1.422 40 I HN 0.515 nan 8.210 nan 0.000 0.528 41 C N 5.261 124.311 119.300 -0.417 0.000 2.660 41 C HA 0.521 4.981 4.460 -0.000 0.000 0.336 41 C C -2.376 172.218 174.990 -0.660 0.000 1.058 41 C CA -0.954 57.837 59.018 -0.379 0.000 1.368 41 C CB 0.706 28.377 27.740 -0.114 0.000 1.884 41 C HN 0.618 nan 8.230 nan 0.000 0.454 42 P HA 0.529 nan 4.420 nan 0.000 0.287 42 P C -2.843 174.400 177.300 -0.095 0.000 1.296 42 P CA -1.899 60.942 63.100 -0.432 0.000 0.811 42 P CB -0.022 31.508 31.700 -0.283 0.000 1.211 43 P HA -0.032 nan 4.420 nan 0.000 0.269 43 P C 0.747 178.058 177.300 0.020 0.000 1.211 43 P CA 0.377 63.519 63.100 0.070 0.000 0.781 43 P CB -0.023 31.788 31.700 0.184 0.000 0.877 44 A N 1.854 124.662 122.820 -0.020 0.000 1.917 44 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 44 A C 2.058 179.600 177.584 -0.070 0.000 1.182 44 A CA 2.504 54.517 52.037 -0.040 0.000 0.633 44 A CB -1.966 17.005 19.000 -0.048 0.000 0.819 44 A HN 0.563 nan 8.150 nan 0.000 0.448 45 T N -1.035 113.438 114.554 -0.136 0.000 2.622 45 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 45 T C 1.234 175.713 174.700 -0.369 0.000 1.047 45 T CA 1.900 63.814 62.100 -0.310 0.000 1.159 45 T CB -0.477 68.088 68.868 -0.505 0.000 0.863 45 T HN 0.612 nan 8.240 nan 0.000 0.422 46 Y N 0.599 120.915 120.300 0.025 0.000 2.470 46 Y HA 0.346 4.896 4.550 -0.000 0.000 0.302 46 Y C 1.513 177.451 175.900 0.063 0.000 1.194 46 Y CA -0.642 57.505 58.100 0.078 0.000 1.271 46 Y CB -0.353 38.176 38.460 0.116 0.000 1.092 46 Y HN 0.073 nan 8.280 nan 0.000 0.513 47 L N 0.480 121.758 121.223 0.091 0.000 1.988 47 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 47 L C 2.129 179.037 176.870 0.064 0.000 1.071 47 L CA 1.999 56.866 54.840 0.045 0.000 0.744 47 L CB -0.534 41.529 42.059 0.007 0.000 0.893 47 L HN 0.186 nan 8.230 nan 0.000 0.433 48 D N -2.035 118.409 120.400 0.073 0.000 2.144 48 D HA -0.293 4.347 4.640 -0.000 0.000 0.199 48 D C 2.173 178.554 176.300 0.136 0.000 0.984 48 D CA 1.387 55.434 54.000 0.078 0.000 0.834 48 D CB -0.216 40.619 40.800 0.059 0.000 0.955 48 D HN 0.508 nan 8.370 nan 0.000 0.465 49 Y N 0.529 120.852 120.300 0.039 0.000 2.145 49 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 49 Y C 2.475 178.404 175.900 0.049 0.000 1.145 49 Y CA 1.848 59.982 58.100 0.056 0.000 1.148 49 Y CB -0.195 38.327 38.460 0.103 0.000 0.981 49 Y HN -0.085 nan 8.280 nan 0.000 0.507 50 S N 0.449 116.164 115.700 0.025 0.000 2.392 50 S HA -0.337 4.133 4.470 -0.000 0.000 0.225 50 S C 1.983 176.513 174.600 -0.116 0.000 1.041 50 S CA 1.885 60.017 58.200 -0.113 0.000 1.100 50 S CB -1.397 61.771 63.200 -0.053 0.000 1.029 50 S HN 0.605 nan 8.310 nan 0.000 0.424 51 V N 1.476 121.364 119.914 -0.043 0.000 2.254 51 V HA -0.295 3.825 4.120 -0.000 0.000 0.242 51 V C 2.046 178.112 176.094 -0.047 0.000 1.024 51 V CA 3.217 65.500 62.300 -0.028 0.000 1.009 51 V CB -1.607 30.215 31.823 -0.003 0.000 0.653 51 V HN 0.615 nan 8.190 nan 0.000 0.474 52 S N -0.257 115.431 115.700 -0.020 0.000 2.724 52 S HA -0.344 4.126 4.470 -0.000 0.000 0.348 52 S C 1.719 176.280 174.600 -0.065 0.000 1.374 52 S CA 3.104 61.293 58.200 -0.019 0.000 1.101 52 S CB -0.873 62.345 63.200 0.030 0.000 1.222 52 S HN 0.665 nan 8.310 nan 0.000 0.442 53 L N 0.745 121.879 121.223 -0.148 0.000 2.127 53 L HA 0.062 4.402 4.340 -0.000 0.000 0.203 53 L C 2.516 179.331 176.870 -0.092 0.000 1.080 53 L CA 1.331 56.072 54.840 -0.165 0.000 0.768 53 L CB -0.987 40.883 42.059 -0.316 0.000 0.924 53 L HN 0.551 nan 8.230 nan 0.000 0.444 54 V N -1.597 118.271 119.914 -0.077 0.000 2.337 54 V HA 0.013 4.133 4.120 -0.000 0.000 0.210 54 V C 1.550 177.631 176.094 -0.022 0.000 1.053 54 V CA 0.818 63.097 62.300 -0.035 0.000 1.093 54 V CB 0.091 31.902 31.823 -0.021 0.000 0.690 54 V HN 0.556 nan 8.190 nan 0.000 0.475 55 K N -0.685 119.707 120.400 -0.014 0.000 9.086 55 K HA -0.150 4.170 4.320 -0.000 0.000 0.349 55 K C 0.021 176.626 176.600 0.009 0.000 1.291 55 K CA 1.069 57.354 56.287 -0.003 0.000 1.385 55 K CB -1.482 31.017 32.500 -0.001 0.000 0.542 55 K HN 0.664 nan 8.250 nan 0.000 0.795 56 K N 0.759 121.164 120.400 0.009 0.000 3.520 56 K HA 0.164 4.484 4.320 -0.000 0.000 0.163 56 K C -2.668 173.940 176.600 0.013 0.000 1.113 56 K CA -0.448 55.849 56.287 0.017 0.000 0.736 56 K CB 1.857 34.373 32.500 0.026 0.000 0.884 56 K HN 0.085 nan 8.250 nan 0.000 0.492 57 P HA -0.126 nan 4.420 nan 0.000 0.201 57 P C 1.058 178.360 177.300 0.003 0.000 1.038 57 P CA 0.971 64.075 63.100 0.006 0.000 0.756 57 P CB 0.112 31.814 31.700 0.004 0.000 0.626 58 Q N -0.661 119.135 119.800 -0.006 0.000 2.408 58 Q HA 0.132 4.472 4.340 -0.000 0.000 0.205 58 Q C 0.182 176.154 176.000 -0.047 0.000 0.919 58 Q CA 0.487 56.273 55.803 -0.028 0.000 0.932 58 Q CB -0.465 28.256 28.738 -0.029 0.000 1.058 58 Q HN 0.071 nan 8.270 nan 0.000 0.517 59 V N 2.041 121.945 119.914 -0.017 0.000 2.370 59 V HA 0.404 4.524 4.120 -0.000 0.000 0.279 59 V C -0.269 175.829 176.094 0.006 0.000 1.029 59 V CA -0.094 62.201 62.300 -0.008 0.000 0.870 59 V CB 1.526 33.356 31.823 0.011 0.000 0.984 59 V HN 0.153 nan 8.190 nan 0.000 0.451 60 T N 3.867 118.428 114.554 0.012 0.000 2.906 60 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 60 T C -0.862 173.876 174.700 0.063 0.000 1.061 60 T CA -0.294 61.846 62.100 0.067 0.000 1.000 60 T CB 2.127 71.087 68.868 0.154 0.000 1.103 60 T HN 0.560 nan 8.240 nan 0.000 0.486 61 V N 0.885 120.848 119.914 0.083 0.000 2.994 61 V HA 1.054 5.174 4.120 -0.000 0.000 0.318 61 V C -0.129 176.045 176.094 0.134 0.000 1.085 61 V CA -0.009 62.319 62.300 0.048 0.000 0.998 61 V CB 1.511 33.331 31.823 -0.006 0.000 1.063 61 V HN 1.075 nan 8.190 nan 0.000 0.447 62 G N 2.016 110.868 108.800 0.088 0.000 2.649 62 G HA2 0.855 4.815 3.960 -0.000 0.000 0.290 62 G HA3 0.855 4.815 3.960 -0.000 0.000 0.290 62 G C -1.311 173.603 174.900 0.023 0.000 1.426 62 G CA -0.323 44.854 45.100 0.128 0.000 0.794 62 G HN 1.523 nan 8.290 nan 0.000 0.483 63 A N -0.753 122.087 122.820 0.033 0.000 2.374 63 A HA 0.685 5.005 4.320 -0.000 0.000 0.317 63 A C 0.456 178.041 177.584 0.001 0.000 1.094 63 A CA -0.523 51.513 52.037 -0.001 0.000 0.765 63 A CB 1.746 20.750 19.000 0.007 0.000 1.268 63 A HN 0.577 nan 8.150 nan 0.000 0.438 64 Q N 0.506 120.296 119.800 -0.017 0.000 2.435 64 Q HA 0.104 4.444 4.340 -0.000 0.000 0.207 64 Q C 0.354 176.347 176.000 -0.012 0.000 0.956 64 Q CA 0.737 56.530 55.803 -0.016 0.000 0.917 64 Q CB 0.228 28.945 28.738 -0.035 0.000 0.997 64 Q HN 0.698 nan 8.270 nan 0.000 0.497 65 N N -1.302 117.389 118.700 -0.014 0.000 3.521 65 N HA 0.468 5.208 4.740 -0.000 0.000 0.228 65 N C -2.161 173.339 175.510 -0.017 0.000 1.328 65 N CA 0.076 53.114 53.050 -0.021 0.000 0.907 65 N CB 1.196 39.665 38.487 -0.029 0.000 1.487 65 N HN -0.022 nan 8.380 nan 0.000 0.503 66 A N 0.914 123.723 122.820 -0.018 0.000 2.610 66 A HA 0.568 4.888 4.320 -0.000 0.000 0.291 66 A C -2.225 175.373 177.584 0.024 0.000 1.086 66 A CA -0.494 51.552 52.037 0.016 0.000 0.677 66 A CB 0.999 20.010 19.000 0.018 0.000 1.278 66 A HN 0.601 nan 8.150 nan 0.000 0.414 67 Y N 0.261 120.506 120.300 -0.091 0.000 2.545 67 Y HA 0.502 5.052 4.550 -0.000 0.000 0.324 67 Y C 1.156 176.974 175.900 -0.136 0.000 1.220 67 Y CA -0.284 57.720 58.100 -0.160 0.000 1.290 67 Y CB 1.178 39.529 38.460 -0.181 0.000 1.355 67 Y HN 0.622 nan 8.280 nan 0.000 0.516 68 L N -0.395 120.326 121.223 -0.837 0.000 2.599 68 L HA 0.366 4.706 4.340 -0.000 0.000 0.230 68 L C -0.329 176.009 176.870 -0.887 0.000 1.141 68 L CA 0.524 54.959 54.840 -0.675 0.000 0.877 68 L CB -0.920 40.735 42.059 -0.673 0.000 1.009 68 L HN 0.165 nan 8.230 nan 0.000 0.447 69 K N 0.136 120.073 120.400 -0.773 0.000 2.422 69 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 69 K C 0.370 176.687 176.600 -0.472 0.000 0.933 69 K CA 0.191 55.980 56.287 -0.830 0.000 0.798 69 K CB 2.249 34.537 32.500 -0.354 0.000 1.238 69 K HN -0.117 nan 8.250 nan 0.000 0.428 70 A N 0.779 123.430 122.820 -0.280 0.000 2.208 70 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 70 A C 0.579 178.260 177.584 0.162 0.000 1.161 70 A CA 1.112 53.276 52.037 0.212 0.000 0.782 70 A CB -0.007 19.292 19.000 0.497 0.000 0.816 70 A HN 0.654 nan 8.150 nan 0.000 0.477 71 S N -3.087 112.705 115.700 0.152 0.000 2.595 71 S HA 0.632 5.102 4.470 -0.000 0.000 0.270 71 S C -0.407 174.345 174.600 0.253 0.000 1.145 71 S CA 0.549 58.855 58.200 0.177 0.000 0.825 71 S CB 0.813 64.075 63.200 0.105 0.000 1.107 71 S HN 2.075 nan 8.310 nan 0.000 0.461 72 G N 0.520 109.393 108.800 0.122 0.000 2.346 72 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 72 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 72 G C -0.288 174.371 174.900 -0.402 0.000 1.294 72 G CA -0.159 44.843 45.100 -0.163 0.000 0.962 72 G HN 1.900 nan 8.290 nan 0.000 0.508 73 A N 0.146 122.481 122.820 -0.809 0.000 3.037 73 A HA 0.670 4.990 4.320 -0.000 0.000 0.272 73 A C -0.542 176.536 177.584 -0.842 0.000 1.723 73 A CA 0.052 51.686 52.037 -0.671 0.000 1.413 73 A CB -1.326 17.387 19.000 -0.477 0.000 1.112 73 A HN 1.170 nan 8.150 nan 0.000 0.606 74 F N 0.271 120.154 119.950 -0.112 0.000 2.771 74 F HA 0.249 4.776 4.527 -0.000 0.000 0.365 74 F C 0.557 176.252 175.800 -0.175 0.000 1.169 74 F CA -0.622 57.253 58.000 -0.208 0.000 1.093 74 F CB 1.037 39.816 39.000 -0.368 0.000 1.363 74 F HN 0.078 nan 8.300 nan 0.000 0.496 75 T N 1.952 116.506 114.554 -0.000 0.000 2.902 75 T HA 0.393 4.743 4.350 -0.000 0.000 0.301 75 T C 1.081 175.758 174.700 -0.038 0.000 1.012 75 T CA 1.620 63.702 62.100 -0.030 0.000 1.151 75 T CB 0.807 69.651 68.868 -0.040 0.000 0.946 75 T HN 1.064 nan 8.240 nan 0.000 0.542 76 G N 3.640 112.415 108.800 -0.041 0.000 2.527 76 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 76 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 76 G C 0.230 175.092 174.900 -0.064 0.000 1.177 76 G CA -0.220 44.845 45.100 -0.059 0.000 0.695 76 G HN 0.631 nan 8.290 nan 0.000 0.517 77 E N 1.638 121.793 120.200 -0.075 0.000 2.556 77 E HA 0.129 4.479 4.350 -0.000 0.000 0.273 77 E C 0.491 177.082 176.600 -0.015 0.000 1.123 77 E CA 0.709 57.068 56.400 -0.068 0.000 1.033 77 E CB -0.008 29.609 29.700 -0.139 0.000 1.025 77 E HN 0.708 nan 8.360 nan 0.000 0.465 78 N N -0.694 118.014 118.700 0.013 0.000 2.319 78 N HA 0.315 5.055 4.740 -0.000 0.000 0.305 78 N C -1.184 174.371 175.510 0.074 0.000 1.103 78 N CA -0.490 52.576 53.050 0.027 0.000 0.815 78 N CB 1.673 40.163 38.487 0.004 0.000 1.288 78 N HN 0.230 nan 8.380 nan 0.000 0.493 79 S N 1.118 116.863 115.700 0.074 0.000 2.596 79 S HA 0.187 4.657 4.470 -0.000 0.000 0.318 79 S C 1.285 175.949 174.600 0.107 0.000 1.097 79 S CA -0.847 57.426 58.200 0.121 0.000 1.080 79 S CB 0.429 63.700 63.200 0.119 0.000 0.991 79 S HN 0.523 nan 8.310 nan 0.000 0.471 80 V N 2.378 122.382 119.914 0.151 0.000 2.243 80 V HA -0.279 3.841 4.120 -0.000 0.000 0.258 80 V C 1.876 177.978 176.094 0.013 0.000 1.073 80 V CA 2.528 64.853 62.300 0.040 0.000 1.069 80 V CB -1.386 30.391 31.823 -0.077 0.000 0.681 80 V HN 0.825 nan 8.190 nan 0.000 0.457 81 D N -0.392 120.044 120.400 0.059 0.000 2.271 81 D HA -0.184 4.456 4.640 -0.000 0.000 0.207 81 D C 2.349 178.664 176.300 0.025 0.000 0.983 81 D CA 1.954 55.978 54.000 0.039 0.000 0.878 81 D CB -0.216 40.635 40.800 0.085 0.000 0.920 81 D HN 0.796 nan 8.370 nan 0.000 0.479 82 Q N -0.491 119.328 119.800 0.031 0.000 2.302 82 Q HA 0.085 4.425 4.340 -0.000 0.000 0.202 82 Q C 2.307 178.309 176.000 0.004 0.000 0.936 82 Q CA 0.166 55.980 55.803 0.018 0.000 0.886 82 Q CB 0.366 29.117 28.738 0.023 0.000 0.986 82 Q HN 0.404 nan 8.270 nan 0.000 0.487 83 I N -0.769 119.800 120.570 -0.000 0.000 2.761 83 I HA -0.122 4.048 4.170 -0.000 0.000 0.261 83 I C 1.974 178.076 176.117 -0.025 0.000 1.198 83 I CA 1.319 62.613 61.300 -0.011 0.000 1.482 83 I CB -0.113 37.880 38.000 -0.011 0.000 1.100 83 I HN 0.049 nan 8.210 nan 0.000 0.445 84 K N 1.611 121.990 120.400 -0.035 0.000 2.025 84 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 84 K C 1.963 178.544 176.600 -0.033 0.000 1.049 84 K CA 2.102 58.358 56.287 -0.052 0.000 0.933 84 K CB -0.288 32.172 32.500 -0.068 0.000 0.714 84 K HN 0.369 nan 8.250 nan 0.000 0.438 85 D N 0.192 120.580 120.400 -0.019 0.000 2.133 85 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 85 D C 1.523 177.819 176.300 -0.007 0.000 0.997 85 D CA 1.335 55.329 54.000 -0.010 0.000 0.840 85 D CB -0.043 40.756 40.800 -0.002 0.000 0.947 85 D HN 0.098 nan 8.370 nan 0.000 0.452 86 V N -0.452 119.459 119.914 -0.004 0.000 3.510 86 V HA 0.195 4.315 4.120 -0.000 0.000 0.270 86 V C 1.542 177.637 176.094 0.002 0.000 1.201 86 V CA 0.853 63.155 62.300 0.002 0.000 1.166 86 V CB -0.534 31.292 31.823 0.005 0.000 0.825 86 V HN 0.579 nan 8.190 nan 0.000 0.484 87 G N 0.203 108.999 108.800 -0.006 0.000 2.203 87 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.231 87 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.231 87 G C 0.051 174.947 174.900 -0.006 0.000 1.058 87 G CA 0.038 45.134 45.100 -0.008 0.000 0.781 87 G HN 0.968 nan 8.290 nan 0.000 0.496 88 A N -0.725 122.088 122.820 -0.013 0.000 2.295 88 A HA 0.874 5.194 4.320 -0.000 0.000 0.318 88 A C 0.968 178.534 177.584 -0.030 0.000 1.134 88 A CA 0.155 52.191 52.037 -0.001 0.000 0.827 88 A CB 0.978 19.978 19.000 0.000 0.000 1.136 88 A HN 0.298 nan 8.150 nan 0.000 0.493 89 K N -0.105 120.291 120.400 -0.006 0.000 2.435 89 K HA 0.127 4.447 4.320 -0.000 0.000 0.199 89 K C -0.792 175.529 176.600 -0.466 0.000 1.153 89 K CA 0.205 56.380 56.287 -0.187 0.000 0.974 89 K CB 0.430 32.850 32.500 -0.134 0.000 0.997 89 K HN 0.766 nan 8.250 nan 0.000 0.547 90 W N -0.231 121.068 121.300 -0.003 0.000 2.894 90 W HA 0.546 5.206 4.660 -0.000 0.000 0.345 90 W C -1.048 175.459 176.519 -0.019 0.000 1.152 90 W CA -0.754 56.594 57.345 0.005 0.000 1.089 90 W CB 1.499 30.997 29.460 0.064 0.000 1.454 90 W HN -0.469 nan 8.180 nan 0.000 0.589 91 V N 3.113 123.190 119.914 0.272 0.000 2.653 91 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 91 V C -0.708 175.465 176.094 0.131 0.000 1.097 91 V CA -0.834 61.543 62.300 0.129 0.000 0.908 91 V CB 0.862 32.700 31.823 0.024 0.000 1.024 91 V HN 0.431 nan 8.190 nan 0.000 0.435 92 I N 7.082 127.711 120.570 0.100 0.000 2.556 92 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 92 I C -0.534 175.609 176.117 0.043 0.000 1.114 92 I CA 0.180 61.525 61.300 0.076 0.000 1.418 92 I CB 0.689 38.737 38.000 0.079 0.000 1.394 92 I HN 0.276 nan 8.210 nan 0.000 0.552 93 L N 5.246 126.484 121.223 0.026 0.000 2.410 93 L HA 0.515 4.855 4.340 -0.000 0.000 0.270 93 L C 0.667 177.538 176.870 0.001 0.000 0.983 93 L CA -0.021 54.809 54.840 -0.017 0.000 0.822 93 L CB 1.114 43.137 42.059 -0.060 0.000 1.285 93 L HN 0.850 nan 8.230 nan 0.000 0.409 94 G N 1.559 110.367 108.800 0.014 0.000 2.179 94 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 94 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 94 G C 0.678 175.625 174.900 0.078 0.000 0.977 94 G CA 0.469 45.591 45.100 0.037 0.000 0.641 94 G HN 0.789 nan 8.290 nan 0.000 0.533 95 H N 1.480 120.547 119.070 -0.005 0.000 3.058 95 H HA 0.167 4.723 4.556 -0.000 0.000 0.347 95 H C 2.035 177.360 175.328 -0.005 0.000 1.087 95 H CA 1.278 57.319 56.048 -0.012 0.000 1.375 95 H CB 0.699 30.464 29.762 0.006 0.000 1.312 95 H HN 0.269 nan 8.280 nan 0.000 0.607 96 S N 2.993 118.722 115.700 0.048 0.000 2.442 96 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 96 S C 1.704 176.360 174.600 0.093 0.000 1.007 96 S CA 1.350 59.561 58.200 0.020 0.000 0.965 96 S CB 0.091 63.209 63.200 -0.137 0.000 0.773 96 S HN 0.647 nan 8.310 nan 0.000 0.504 97 E N 1.366 121.783 120.200 0.362 0.000 2.021 97 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 97 E C 2.489 179.173 176.600 0.140 0.000 0.980 97 E CA 0.552 57.006 56.400 0.090 0.000 0.803 97 E CB -0.032 29.760 29.700 0.152 0.000 0.766 97 E HN 0.328 nan 8.360 nan 0.000 0.449 98 R N 1.037 121.726 120.500 0.315 0.000 2.094 98 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 98 R C 2.228 178.681 176.300 0.256 0.000 1.137 98 R CA 1.463 57.813 56.100 0.417 0.000 0.943 98 R CB -0.790 29.688 30.300 0.297 0.000 0.850 98 R HN 0.235 nan 8.270 nan 0.000 0.433 99 R N 0.972 121.571 120.500 0.165 0.000 2.170 99 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 99 R C 2.400 178.741 176.300 0.069 0.000 1.145 99 R CA 1.824 57.998 56.100 0.122 0.000 0.984 99 R CB -0.351 29.995 30.300 0.078 0.000 0.869 99 R HN 0.404 nan 8.270 nan 0.000 0.455 100 S N 0.130 115.809 115.700 -0.035 0.000 2.559 100 S HA -0.017 4.453 4.470 -0.000 0.000 0.212 100 S C 1.990 176.554 174.600 -0.060 0.000 0.994 100 S CA -0.091 58.055 58.200 -0.089 0.000 0.903 100 S CB -0.685 62.391 63.200 -0.206 0.000 0.861 100 S HN 0.258 nan 8.310 nan 0.000 0.601 101 Y N 1.349 121.527 120.300 -0.204 0.000 2.163 101 Y HA 0.232 4.782 4.550 -0.000 0.000 0.288 101 Y C 1.917 177.544 175.900 -0.455 0.000 1.136 101 Y CA 0.469 58.314 58.100 -0.424 0.000 1.147 101 Y CB -0.956 37.030 38.460 -0.790 0.000 0.987 101 Y HN 0.261 nan 8.280 nan 0.000 0.509 102 F N 0.586 120.553 119.950 0.029 0.000 2.732 102 F HA 0.131 4.658 4.527 -0.000 0.000 0.303 102 F C 0.810 176.339 175.800 -0.452 0.000 1.110 102 F CA -0.528 57.336 58.000 -0.226 0.000 1.355 102 F CB -1.544 37.448 39.000 -0.013 0.000 1.081 102 F HN 0.325 nan 8.300 nan 0.000 0.565 103 H N -0.604 118.607 119.070 0.236 0.000 2.449 103 H HA -0.242 4.314 4.556 -0.000 0.000 0.324 103 H C -0.266 175.151 175.328 0.149 0.000 1.010 103 H CA 0.498 56.633 56.048 0.145 0.000 1.124 103 H CB -2.309 27.504 29.762 0.085 0.000 1.471 103 H HN 0.432 nan 8.280 nan 0.000 0.394 104 E N 1.858 122.236 120.200 0.296 0.000 2.404 104 E HA 0.195 4.545 4.350 -0.000 0.000 0.261 104 E C 0.575 177.369 176.600 0.323 0.000 1.074 104 E CA 0.313 56.978 56.400 0.442 0.000 0.917 104 E CB 0.670 30.769 29.700 0.666 0.000 0.965 104 E HN 0.589 nan 8.360 nan 0.000 0.433 105 D N 0.364 120.947 120.400 0.305 0.000 2.566 105 D HA 0.070 4.710 4.640 -0.000 0.000 0.254 105 D C 0.172 176.580 176.300 0.179 0.000 1.090 105 D CA -0.662 53.453 54.000 0.191 0.000 1.034 105 D CB 0.550 41.422 40.800 0.121 0.000 1.434 105 D HN 0.183 nan 8.370 nan 0.000 0.509 106 D N -0.056 120.413 120.400 0.117 0.000 2.191 106 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 106 D C 1.413 177.774 176.300 0.102 0.000 1.007 106 D CA 1.346 55.402 54.000 0.094 0.000 0.865 106 D CB 0.112 40.955 40.800 0.072 0.000 0.929 106 D HN 0.276 nan 8.370 nan 0.000 0.447 107 K N -0.034 120.432 120.400 0.111 0.000 2.155 107 K HA -0.041 4.278 4.320 -0.000 0.000 0.203 107 K C 1.920 178.617 176.600 0.161 0.000 1.052 107 K CA 0.037 56.388 56.287 0.106 0.000 0.948 107 K CB -0.669 31.880 32.500 0.081 0.000 0.728 107 K HN 0.131 nan 8.250 nan 0.000 0.448 108 F N 1.989 121.939 119.950 -0.000 0.000 2.051 108 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 108 F C 2.004 177.783 175.800 -0.036 0.000 1.122 108 F CA 1.049 59.036 58.000 -0.022 0.000 1.201 108 F CB -0.706 38.299 39.000 0.008 0.000 0.978 108 F HN -0.135 nan 8.300 nan 0.000 0.472 109 I N 0.183 120.808 120.570 0.091 0.000 2.264 109 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 109 I C 2.626 178.691 176.117 -0.086 0.000 1.111 109 I CA 1.207 62.464 61.300 -0.071 0.000 1.382 109 I CB -1.075 36.931 38.000 0.009 0.000 1.060 109 I HN 0.193 nan 8.210 nan 0.000 0.418 110 A N 1.112 123.922 122.820 -0.016 0.000 1.835 110 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 110 A C 1.967 179.522 177.584 -0.049 0.000 1.199 110 A CA 2.076 54.101 52.037 -0.020 0.000 0.615 110 A CB -0.730 18.290 19.000 0.033 0.000 0.838 110 A HN 0.405 nan 8.150 nan 0.000 0.444 111 D N -0.123 120.262 120.400 -0.025 0.000 2.309 111 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 111 D C 1.666 177.922 176.300 -0.073 0.000 0.968 111 D CA 1.270 55.251 54.000 -0.031 0.000 0.882 111 D CB -0.181 40.617 40.800 -0.005 0.000 0.918 111 D HN 0.594 nan 8.370 nan 0.000 0.503 112 K N 0.029 120.335 120.400 -0.156 0.000 2.242 112 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 112 K C 2.123 178.637 176.600 -0.143 0.000 1.050 112 K CA 0.407 56.584 56.287 -0.183 0.000 0.981 112 K CB 0.070 32.357 32.500 -0.355 0.000 0.795 112 K HN -0.086 nan 8.250 nan 0.000 0.477 113 T N 1.904 116.362 114.554 -0.160 0.000 2.684 113 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 113 T C 1.771 176.355 174.700 -0.193 0.000 1.036 113 T CA 1.178 63.164 62.100 -0.190 0.000 1.148 113 T CB -0.005 68.726 68.868 -0.228 0.000 0.863 113 T HN 0.089 nan 8.240 nan 0.000 0.436 114 K N 0.680 120.993 120.400 -0.145 0.000 1.971 114 K HA -0.112 4.208 4.320 -0.000 0.000 0.221 114 K C 2.029 178.569 176.600 -0.101 0.000 1.050 114 K CA 1.632 57.854 56.287 -0.109 0.000 0.967 114 K CB -0.941 31.534 32.500 -0.042 0.000 0.733 114 K HN 0.356 nan 8.250 nan 0.000 0.445 115 F N 1.565 121.432 119.950 -0.140 0.000 2.147 115 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 115 F C 2.025 177.748 175.800 -0.127 0.000 1.084 115 F CA 1.637 59.561 58.000 -0.127 0.000 1.268 115 F CB -0.584 38.328 39.000 -0.146 0.000 1.009 115 F HN 0.165 nan 8.300 nan 0.000 0.486 116 A N 0.973 123.545 122.820 -0.413 0.000 1.851 116 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 116 A C 2.096 179.435 177.584 -0.409 0.000 1.195 116 A CA 2.434 54.222 52.037 -0.415 0.000 0.622 116 A CB -1.356 17.506 19.000 -0.231 0.000 0.831 116 A HN 0.513 nan 8.150 nan 0.000 0.444 117 L N -0.699 120.333 121.223 -0.319 0.000 2.156 117 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 117 L C 2.471 179.176 176.870 -0.274 0.000 1.095 117 L CA 1.454 56.126 54.840 -0.280 0.000 0.770 117 L CB -1.878 40.035 42.059 -0.242 0.000 0.914 117 L HN 0.252 nan 8.230 nan 0.000 0.439 118 G N 0.143 108.766 108.800 -0.295 0.000 2.649 118 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 118 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 118 G C 1.506 176.242 174.900 -0.274 0.000 1.189 118 G CA 1.137 46.084 45.100 -0.255 0.000 0.777 118 G HN 0.507 nan 8.290 nan 0.000 0.602 119 Q N 0.522 120.082 119.800 -0.400 0.000 2.515 119 Q HA 0.129 4.469 4.340 -0.000 0.000 0.212 119 Q C 1.560 177.415 176.000 -0.242 0.000 0.970 119 Q CA 0.652 56.266 55.803 -0.315 0.000 0.941 119 Q CB -0.448 28.050 28.738 -0.400 0.000 0.998 119 Q HN 0.752 nan 8.270 nan 0.000 0.518 120 G N 1.266 109.917 108.800 -0.248 0.000 2.385 120 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.294 120 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.294 120 G C -0.342 174.397 174.900 -0.269 0.000 1.070 120 G CA 0.457 45.424 45.100 -0.222 0.000 1.172 120 G HN 0.352 nan 8.290 nan 0.000 0.516 121 V N 0.820 120.536 119.914 -0.331 0.000 2.789 121 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 121 V C 0.759 176.537 176.094 -0.527 0.000 1.073 121 V CA 0.468 62.517 62.300 -0.418 0.000 0.921 121 V CB 2.065 33.695 31.823 -0.322 0.000 1.009 121 V HN 1.392 nan 8.190 nan 0.000 0.426 122 G N 2.821 111.053 108.800 -0.948 0.000 2.588 122 G HA2 0.581 4.541 3.960 -0.000 0.000 0.281 122 G HA3 0.581 4.541 3.960 -0.000 0.000 0.281 122 G C -0.496 174.279 174.900 -0.210 0.000 1.236 122 G CA 0.112 44.678 45.100 -0.890 0.000 0.969 122 G HN 1.645 nan 8.290 nan 0.000 0.504 123 V N -0.908 119.108 119.914 0.169 0.000 2.914 123 V HA 0.729 4.849 4.120 -0.000 0.000 0.314 123 V C -0.886 175.374 176.094 0.277 0.000 1.084 123 V CA -1.073 61.331 62.300 0.175 0.000 0.963 123 V CB 1.931 33.725 31.823 -0.049 0.000 1.025 123 V HN 0.559 nan 8.190 nan 0.000 0.432 124 I N 6.523 127.173 120.570 0.134 0.000 2.555 124 I HA 0.329 4.499 4.170 -0.000 0.000 0.275 124 I C -0.248 175.850 176.117 -0.032 0.000 1.082 124 I CA -0.206 61.074 61.300 -0.034 0.000 1.167 124 I CB 1.359 39.301 38.000 -0.097 0.000 1.312 124 I HN 0.482 nan 8.210 nan 0.000 0.493 125 L N 5.824 127.018 121.223 -0.047 0.000 2.433 125 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 125 L C -0.347 176.500 176.870 -0.038 0.000 1.120 125 L CA 0.029 54.844 54.840 -0.041 0.000 0.879 125 L CB 0.164 42.188 42.059 -0.058 0.000 1.232 125 L HN 0.606 nan 8.230 nan 0.000 0.454 126 C N 6.257 125.531 119.300 -0.044 0.000 2.527 126 C HA 0.458 4.918 4.460 -0.000 0.000 0.396 126 C C 0.652 175.614 174.990 -0.047 0.000 1.289 126 C CA -0.892 58.072 59.018 -0.089 0.000 2.047 126 C CB 0.208 27.863 27.740 -0.142 0.000 2.568 126 C HN 0.735 nan 8.230 nan 0.000 0.573 127 I N 1.695 122.248 120.570 -0.028 0.000 2.730 127 I HA 0.934 5.104 4.170 -0.000 0.000 0.298 127 I C -0.256 175.897 176.117 0.061 0.000 1.089 127 I CA -0.077 61.244 61.300 0.034 0.000 1.041 127 I CB 2.216 40.255 38.000 0.064 0.000 1.235 127 I HN 0.787 nan 8.210 nan 0.000 0.423 128 G N 5.030 113.874 108.800 0.073 0.000 2.579 128 G HA2 0.430 4.389 3.960 -0.000 0.000 0.292 128 G HA3 0.430 4.389 3.960 -0.000 0.000 0.292 128 G C -2.008 172.943 174.900 0.085 0.000 1.484 128 G CA -0.498 44.637 45.100 0.059 0.000 0.813 128 G HN 0.867 nan 8.290 nan 0.000 0.515 129 E N -0.065 120.204 120.200 0.115 0.000 2.199 129 E HA 0.611 4.961 4.350 -0.000 0.000 0.269 129 E C 0.249 176.920 176.600 0.119 0.000 0.899 129 E CA -0.648 55.829 56.400 0.130 0.000 0.772 129 E CB 1.248 31.070 29.700 0.204 0.000 1.155 129 E HN 0.721 nan 8.360 nan 0.000 0.408 130 T N 0.275 114.903 114.554 0.122 0.000 2.868 130 T HA 0.110 4.460 4.350 -0.000 0.000 0.292 130 T C 1.133 175.989 174.700 0.260 0.000 1.028 130 T CA -0.725 61.461 62.100 0.143 0.000 1.059 130 T CB 0.578 69.493 68.868 0.080 0.000 0.991 130 T HN 0.424 nan 8.240 nan 0.000 0.531 131 L N 0.503 121.901 121.223 0.291 0.000 2.549 131 L HA 0.065 4.405 4.340 -0.000 0.000 0.230 131 L C 1.749 178.679 176.870 0.100 0.000 1.162 131 L CA 1.546 56.527 54.840 0.235 0.000 0.834 131 L CB -1.283 40.875 42.059 0.164 0.000 0.947 131 L HN 0.726 nan 8.230 nan 0.000 0.452 132 E N -0.426 119.831 120.200 0.095 0.000 2.065 132 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 132 E C 1.832 178.473 176.600 0.068 0.000 0.960 132 E CA 0.860 57.294 56.400 0.056 0.000 0.824 132 E CB -0.351 29.376 29.700 0.045 0.000 0.793 132 E HN 0.377 nan 8.360 nan 0.000 0.459 133 E N 1.458 121.711 120.200 0.089 0.000 2.164 133 E HA -0.368 3.982 4.350 -0.000 0.000 0.233 133 E C 1.849 178.504 176.600 0.093 0.000 1.073 133 E CA 2.365 58.818 56.400 0.089 0.000 0.941 133 E CB -0.213 29.546 29.700 0.098 0.000 0.820 133 E HN 0.125 nan 8.360 nan 0.000 0.486 134 K N 0.558 121.045 120.400 0.145 0.000 2.044 134 K HA -0.357 3.962 4.320 -0.000 0.000 0.224 134 K C 1.959 178.603 176.600 0.074 0.000 1.056 134 K CA 2.535 58.919 56.287 0.161 0.000 0.962 134 K CB -0.133 32.495 32.500 0.214 0.000 0.730 134 K HN -0.054 nan 8.250 nan 0.000 0.453 135 K N -0.239 120.182 120.400 0.035 0.000 2.148 135 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 135 K C 1.677 178.287 176.600 0.016 0.000 1.050 135 K CA 1.239 57.531 56.287 0.008 0.000 0.942 135 K CB -0.045 32.446 32.500 -0.014 0.000 0.724 135 K HN 0.313 nan 8.250 nan 0.000 0.446 136 A N 0.733 123.568 122.820 0.025 0.000 2.276 136 A HA 0.276 4.596 4.320 -0.000 0.000 0.212 136 A C 0.899 178.497 177.584 0.023 0.000 1.230 136 A CA 0.314 52.363 52.037 0.020 0.000 0.844 136 A CB -0.923 18.090 19.000 0.022 0.000 0.860 136 A HN 0.295 nan 8.150 nan 0.000 0.486 137 G N 0.579 109.397 108.800 0.031 0.000 2.334 137 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.279 137 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.279 137 G C 0.508 175.423 174.900 0.025 0.000 0.918 137 G CA 0.819 45.938 45.100 0.032 0.000 1.314 137 G HN 0.614 nan 8.290 nan 0.000 0.463 138 K N -0.554 119.866 120.400 0.034 0.000 2.440 138 K HA 0.060 4.380 4.320 -0.000 0.000 0.207 138 K C 2.057 178.661 176.600 0.006 0.000 1.112 138 K CA 0.565 56.861 56.287 0.015 0.000 1.036 138 K CB 0.388 32.900 32.500 0.019 0.000 0.935 138 K HN 0.314 nan 8.250 nan 0.000 0.564 139 T N 3.037 117.611 114.554 0.033 0.000 2.946 139 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 139 T C 1.786 176.446 174.700 -0.066 0.000 1.129 139 T CA 1.033 63.145 62.100 0.019 0.000 1.103 139 T CB -0.259 68.660 68.868 0.085 0.000 0.839 139 T HN 0.237 nan 8.240 nan 0.000 0.544 140 L N 0.367 121.549 121.223 -0.068 0.000 2.127 140 L HA 0.080 4.420 4.340 -0.000 0.000 0.203 140 L C 1.575 178.347 176.870 -0.164 0.000 1.080 140 L CA 1.800 56.568 54.840 -0.120 0.000 0.768 140 L CB -1.115 40.896 42.059 -0.080 0.000 0.924 140 L HN -0.013 nan 8.230 nan 0.000 0.444 141 D N 0.921 121.260 120.400 -0.102 0.000 2.097 141 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 141 D C 2.377 178.623 176.300 -0.089 0.000 0.984 141 D CA 1.238 55.185 54.000 -0.088 0.000 0.826 141 D CB 0.036 40.811 40.800 -0.041 0.000 0.973 141 D HN 0.222 nan 8.370 nan 0.000 0.460 142 V N 1.049 120.927 119.914 -0.060 0.000 2.244 142 V HA -0.252 3.868 4.120 -0.000 0.000 0.235 142 V C 2.687 178.737 176.094 -0.072 0.000 1.026 142 V CA 1.294 63.573 62.300 -0.035 0.000 0.990 142 V CB -0.685 31.140 31.823 0.004 0.000 0.640 142 V HN -0.004 nan 8.190 nan 0.000 0.463 143 V N -0.034 119.830 119.914 -0.084 0.000 2.295 143 V HA -0.451 3.669 4.120 -0.000 0.000 0.262 143 V C 2.459 178.426 176.094 -0.210 0.000 1.098 143 V CA 2.905 65.129 62.300 -0.126 0.000 1.095 143 V CB -0.703 30.997 31.823 -0.206 0.000 0.704 143 V HN 0.816 nan 8.190 nan 0.000 0.454 144 E N -0.313 119.684 120.200 -0.338 0.000 2.208 144 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 144 E C 2.296 178.713 176.600 -0.305 0.000 0.988 144 E CA 1.091 57.117 56.400 -0.624 0.000 0.828 144 E CB -0.056 29.224 29.700 -0.701 0.000 0.763 144 E HN 0.790 nan 8.360 nan 0.000 0.478 145 R N 0.118 120.534 120.500 -0.139 0.000 2.055 145 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 145 R C 2.312 178.616 176.300 0.006 0.000 1.135 145 R CA 1.037 57.114 56.100 -0.039 0.000 0.959 145 R CB -0.592 29.697 30.300 -0.019 0.000 0.854 145 R HN 0.113 nan 8.270 nan 0.000 0.431 146 Q N 1.108 120.906 119.800 -0.004 0.000 2.029 146 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 146 Q C 2.349 178.396 176.000 0.078 0.000 0.999 146 Q CA 2.156 57.979 55.803 0.034 0.000 0.857 146 Q CB -0.359 28.393 28.738 0.024 0.000 0.926 146 Q HN 0.395 nan 8.270 nan 0.000 0.415 147 L N 0.748 122.030 121.223 0.098 0.000 2.131 147 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 147 L C 2.221 179.275 176.870 0.307 0.000 1.092 147 L CA 0.617 55.596 54.840 0.231 0.000 0.759 147 L CB -0.406 41.786 42.059 0.221 0.000 0.903 147 L HN 0.328 nan 8.230 nan 0.000 0.435 148 N N 0.275 119.112 118.700 0.228 0.000 2.080 148 N HA -0.152 4.588 4.740 -0.000 0.000 0.189 148 N C 1.866 177.487 175.510 0.185 0.000 1.036 148 N CA 1.500 54.693 53.050 0.239 0.000 0.846 148 N CB -0.140 38.469 38.487 0.203 0.000 1.015 148 N HN 0.276 nan 8.380 nan 0.000 0.423 149 A N 0.642 123.543 122.820 0.135 0.000 2.159 149 A HA -0.128 4.192 4.320 -0.000 0.000 0.222 149 A C 2.351 179.997 177.584 0.104 0.000 1.163 149 A CA 1.370 53.470 52.037 0.104 0.000 0.664 149 A CB -0.410 18.640 19.000 0.083 0.000 0.803 149 A HN 0.168 nan 8.150 nan 0.000 0.470 150 V N -1.014 118.984 119.914 0.141 0.000 2.490 150 V HA -0.048 4.072 4.120 -0.000 0.000 0.238 150 V C 2.325 178.522 176.094 0.172 0.000 1.056 150 V CA 0.928 63.290 62.300 0.103 0.000 1.075 150 V CB -0.590 31.272 31.823 0.064 0.000 0.746 150 V HN 0.553 nan 8.190 nan 0.000 0.479 151 L N 0.632 122.062 121.223 0.343 0.000 2.064 151 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 151 L C 2.518 179.518 176.870 0.217 0.000 1.077 151 L CA 2.480 57.557 54.840 0.396 0.000 0.766 151 L CB -0.375 41.870 42.059 0.310 0.000 0.890 151 L HN 0.561 nan 8.230 nan 0.000 0.435 152 E N -0.622 119.673 120.200 0.158 0.000 2.516 152 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 152 E C 1.358 178.007 176.600 0.081 0.000 1.069 152 E CA 0.650 57.111 56.400 0.102 0.000 0.876 152 E CB 0.316 30.067 29.700 0.085 0.000 0.843 152 E HN 0.499 nan 8.360 nan 0.000 0.530 153 E N -0.456 119.792 120.200 0.081 0.000 2.568 153 E HA 0.126 4.476 4.350 -0.000 0.000 0.220 153 E C -0.613 176.007 176.600 0.032 0.000 0.869 153 E CA 0.079 56.506 56.400 0.044 0.000 1.268 153 E CB 1.871 31.583 29.700 0.019 0.000 1.252 153 E HN 0.005 nan 8.360 nan 0.000 0.606 154 V N 1.966 121.925 119.914 0.075 0.000 2.448 154 V HA 0.218 4.338 4.120 -0.000 0.000 0.295 154 V C 0.481 176.751 176.094 0.294 0.000 1.025 154 V CA -0.346 61.989 62.300 0.058 0.000 0.859 154 V CB 2.054 33.720 31.823 -0.262 0.000 0.988 154 V HN -0.092 nan 8.190 nan 0.000 0.431 155 K N 1.962 122.485 120.400 0.206 0.000 2.214 155 K HA 0.132 4.451 4.320 -0.000 0.000 0.201 155 K C 0.608 177.368 176.600 0.267 0.000 1.049 155 K CA 0.593 57.004 56.287 0.206 0.000 0.978 155 K CB 0.155 32.711 32.500 0.092 0.000 0.842 155 K HN 0.854 nan 8.250 nan 0.000 0.474 156 D N -1.120 119.421 120.400 0.236 0.000 2.256 156 D HA 0.062 4.702 4.640 -0.000 0.000 0.240 156 D C -0.697 175.788 176.300 0.309 0.000 1.062 156 D CA -0.481 53.646 54.000 0.212 0.000 0.832 156 D CB 0.713 41.565 40.800 0.087 0.000 1.135 156 D HN -0.018 nan 8.370 nan 0.000 0.484 157 W N 2.242 123.536 121.300 -0.011 0.000 2.128 157 W HA 0.198 4.858 4.660 -0.000 0.000 0.356 157 W C 1.298 177.826 176.519 0.016 0.000 0.891 157 W CA -0.417 56.929 57.345 0.001 0.000 2.408 157 W CB 0.291 29.750 29.460 -0.000 0.000 1.234 157 W HN 0.349 nan 8.180 nan 0.000 0.597 158 T N -0.123 114.545 114.554 0.190 0.000 3.025 158 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 158 T C 0.620 175.398 174.700 0.129 0.000 1.126 158 T CA 1.259 63.437 62.100 0.131 0.000 1.105 158 T CB -0.174 68.738 68.868 0.073 0.000 0.884 158 T HN 0.158 nan 8.240 nan 0.000 0.522 159 N N 0.253 119.017 118.700 0.106 0.000 2.547 159 N HA 0.332 5.072 4.740 -0.000 0.000 0.285 159 N C -1.336 174.249 175.510 0.124 0.000 1.600 159 N CA -0.224 52.880 53.050 0.090 0.000 0.872 159 N CB 1.193 39.629 38.487 -0.084 0.000 1.412 159 N HN 0.091 nan 8.380 nan 0.000 0.489 160 V N 0.479 120.499 119.914 0.178 0.000 2.628 160 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 160 V C -0.259 175.953 176.094 0.196 0.000 1.045 160 V CA -1.059 61.327 62.300 0.142 0.000 0.905 160 V CB 2.116 33.899 31.823 -0.066 0.000 0.997 160 V HN 0.062 nan 8.190 nan 0.000 0.436 161 V N 1.983 121.946 119.914 0.081 0.000 2.488 161 V HA 0.576 4.696 4.120 -0.000 0.000 0.293 161 V C -0.527 175.491 176.094 -0.127 0.000 1.027 161 V CA -0.740 61.487 62.300 -0.121 0.000 0.862 161 V CB 1.264 32.800 31.823 -0.479 0.000 1.008 161 V HN 0.486 nan 8.190 nan 0.000 0.428 162 V N 3.934 123.821 119.914 -0.044 0.000 2.455 162 V HA 0.695 4.815 4.120 -0.000 0.000 0.273 162 V C 0.958 176.987 176.094 -0.110 0.000 1.045 162 V CA 0.276 62.562 62.300 -0.024 0.000 0.976 162 V CB 1.194 33.053 31.823 0.060 0.000 0.993 162 V HN 1.177 nan 8.190 nan 0.000 0.475 163 A N 5.319 128.069 122.820 -0.116 0.000 2.253 163 A HA 0.567 4.887 4.320 -0.000 0.000 0.316 163 A C -0.855 176.663 177.584 -0.109 0.000 1.327 163 A CA -0.435 51.511 52.037 -0.151 0.000 0.917 163 A CB 0.113 18.999 19.000 -0.190 0.000 1.162 163 A HN 0.789 nan 8.150 nan 0.000 0.535 164 Y N 2.177 122.340 120.300 -0.228 0.000 2.454 164 Y HA 0.470 5.019 4.550 -0.000 0.000 0.345 164 Y C -0.222 175.515 175.900 -0.270 0.000 0.970 164 Y CA -0.577 57.394 58.100 -0.214 0.000 1.204 164 Y CB 0.636 38.955 38.460 -0.236 0.000 1.122 164 Y HN 0.695 nan 8.280 nan 0.000 0.514 165 E N 8.584 128.221 120.200 -0.938 0.000 2.325 165 E HA 0.288 4.638 4.350 -0.000 0.000 0.248 165 E C -2.729 173.317 176.600 -0.923 0.000 0.912 165 E CA -2.375 53.433 56.400 -0.987 0.000 0.782 165 E CB 1.542 30.848 29.700 -0.657 0.000 1.264 165 E HN 0.493 nan 8.360 nan 0.000 0.417 166 P HA -0.105 nan 4.420 nan 0.000 0.264 166 P C 0.713 177.539 177.300 -0.790 0.000 1.183 166 P CA 0.094 62.652 63.100 -0.904 0.000 0.763 166 P CB 0.793 31.806 31.700 -1.145 0.000 0.807 167 V N 3.361 122.998 119.914 -0.461 0.000 2.970 167 V HA -0.132 3.988 4.120 -0.000 0.000 0.260 167 V C 1.426 177.382 176.094 -0.229 0.000 1.100 167 V CA 1.176 63.307 62.300 -0.282 0.000 1.122 167 V CB -1.135 30.623 31.823 -0.108 0.000 0.721 167 V HN 0.757 nan 8.190 nan 0.000 0.483 168 W N -0.147 121.141 121.300 -0.020 0.000 3.345 168 W HA 0.512 5.172 4.660 -0.000 0.000 0.282 168 W C 1.393 177.918 176.519 0.010 0.000 1.302 168 W CA 0.448 57.793 57.345 0.001 0.000 1.724 168 W CB -0.542 28.932 29.460 0.023 0.000 1.104 168 W HN 0.287 nan 8.180 nan 0.000 0.694 169 A N 0.732 123.338 122.820 -0.357 0.000 2.288 169 A HA 0.263 4.583 4.320 -0.000 0.000 0.216 169 A C 0.755 178.264 177.584 -0.125 0.000 1.199 169 A CA -0.206 51.713 52.037 -0.197 0.000 0.891 169 A CB -0.182 18.588 19.000 -0.383 0.000 0.923 169 A HN 0.137 nan 8.150 nan 0.000 0.500 170 I N 0.971 121.439 120.570 -0.169 0.000 2.452 170 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 170 I C 1.580 177.688 176.117 -0.016 0.000 1.079 170 I CA 0.963 62.201 61.300 -0.103 0.000 1.387 170 I CB 0.504 38.421 38.000 -0.138 0.000 1.404 170 I HN 0.473 nan 8.210 nan 0.000 0.522 171 G N 4.560 113.365 108.800 0.007 0.000 2.205 171 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.269 171 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.269 171 G C 0.972 175.900 174.900 0.047 0.000 0.977 171 G CA 1.122 46.241 45.100 0.033 0.000 0.652 171 G HN 0.697 nan 8.290 nan 0.000 0.539 172 T N -3.622 110.970 114.554 0.063 0.000 3.031 172 T HA 0.435 4.785 4.350 -0.000 0.000 0.254 172 T C 2.473 177.229 174.700 0.093 0.000 1.060 172 T CA 1.948 64.101 62.100 0.089 0.000 1.135 172 T CB 0.303 69.249 68.868 0.129 0.000 0.896 172 T HN 2.133 nan 8.240 nan 0.000 0.472 173 G N 0.884 109.743 108.800 0.099 0.000 2.259 173 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 173 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 173 G C 0.039 175.025 174.900 0.144 0.000 1.001 173 G CA -0.090 45.069 45.100 0.099 0.000 0.627 173 G HN 0.485 nan 8.290 nan 0.000 0.501 174 L N 2.895 124.235 121.223 0.195 0.000 2.436 174 L HA 0.666 5.006 4.340 -0.000 0.000 0.244 174 L C 1.521 178.642 176.870 0.418 0.000 1.396 174 L CA 0.150 55.171 54.840 0.301 0.000 1.217 174 L CB -1.050 41.221 42.059 0.354 0.000 1.420 174 L HN 0.614 nan 8.230 nan 0.000 0.434 175 A N 1.620 124.631 122.820 0.319 0.000 2.448 175 A HA 0.590 4.910 4.320 -0.000 0.000 0.239 175 A C 0.703 178.568 177.584 0.468 0.000 1.080 175 A CA 0.180 52.442 52.037 0.376 0.000 0.779 175 A CB 0.206 19.399 19.000 0.323 0.000 1.026 175 A HN 0.660 nan 8.150 nan 0.000 0.499 176 A N 0.656 123.755 122.820 0.464 0.000 2.322 176 A HA 0.585 4.905 4.320 -0.000 0.000 0.269 176 A C 0.857 178.568 177.584 0.212 0.000 1.094 176 A CA 0.312 52.629 52.037 0.467 0.000 0.807 176 A CB -0.221 19.031 19.000 0.420 0.000 1.047 176 A HN 1.677 nan 8.150 nan 0.000 0.487 177 T N -0.460 114.182 114.554 0.148 0.000 2.913 177 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 177 T C -1.962 172.603 174.700 -0.225 0.000 1.029 177 T CA -1.247 60.830 62.100 -0.038 0.000 1.104 177 T CB 0.812 69.671 68.868 -0.015 0.000 0.964 177 T HN 0.321 nan 8.240 nan 0.000 0.532 178 P HA -0.159 nan 4.420 nan 0.000 0.218 178 P C 1.333 178.402 177.300 -0.384 0.000 1.146 178 P CA 1.362 63.917 63.100 -0.908 0.000 0.813 178 P CB 0.036 31.172 31.700 -0.940 0.000 0.778 179 E N 1.097 121.166 120.200 -0.218 0.000 1.964 179 E HA -0.274 4.076 4.350 -0.000 0.000 0.209 179 E C 1.393 177.965 176.600 -0.047 0.000 0.988 179 E CA 1.873 58.209 56.400 -0.106 0.000 0.875 179 E CB -1.666 27.997 29.700 -0.061 0.000 0.813 179 E HN 0.197 nan 8.360 nan 0.000 0.533 180 D N 1.690 122.097 120.400 0.013 0.000 2.244 180 D HA -0.302 4.338 4.640 -0.000 0.000 0.197 180 D C 1.909 178.272 176.300 0.105 0.000 1.006 180 D CA 1.882 55.932 54.000 0.084 0.000 0.888 180 D CB -0.352 40.529 40.800 0.134 0.000 0.912 180 D HN 0.456 nan 8.370 nan 0.000 0.452 181 A N 0.837 123.686 122.820 0.048 0.000 1.859 181 A HA -0.353 3.967 4.320 -0.000 0.000 0.218 181 A C 2.271 179.824 177.584 -0.052 0.000 1.242 181 A CA 2.051 54.103 52.037 0.025 0.000 0.661 181 A CB -0.845 18.140 19.000 -0.026 0.000 0.842 181 A HN 0.151 nan 8.150 nan 0.000 0.455 182 Q N -0.667 119.098 119.800 -0.059 0.000 2.135 182 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 182 Q C 1.847 177.868 176.000 0.036 0.000 0.981 182 Q CA 1.782 57.569 55.803 -0.026 0.000 0.856 182 Q CB -0.560 28.162 28.738 -0.027 0.000 0.902 182 Q HN 0.749 nan 8.270 nan 0.000 0.425 183 D N 0.193 120.615 120.400 0.037 0.000 2.137 183 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 183 D C 2.047 178.390 176.300 0.073 0.000 0.993 183 D CA 1.388 55.417 54.000 0.049 0.000 0.846 183 D CB -0.341 40.482 40.800 0.038 0.000 0.990 183 D HN 0.198 nan 8.370 nan 0.000 0.448 184 I N 0.291 120.917 120.570 0.094 0.000 2.099 184 I HA -0.301 3.869 4.170 -0.000 0.000 0.239 184 I C 2.571 178.747 176.117 0.098 0.000 1.066 184 I CA 1.384 62.712 61.300 0.048 0.000 1.324 184 I CB -0.670 37.304 38.000 -0.044 0.000 1.037 184 I HN 0.233 nan 8.210 nan 0.000 0.401 185 H N 0.735 119.799 119.070 -0.010 0.000 2.260 185 H HA -0.321 4.235 4.556 -0.000 0.000 0.288 185 H C 2.388 177.720 175.328 0.007 0.000 1.094 185 H CA 1.493 57.551 56.048 0.016 0.000 1.197 185 H CB -0.371 29.440 29.762 0.083 0.000 1.346 185 H HN 0.473 nan 8.280 nan 0.000 0.486 186 A N 1.019 123.944 122.820 0.175 0.000 1.881 186 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 186 A C 2.691 180.310 177.584 0.058 0.000 1.215 186 A CA 3.001 55.092 52.037 0.090 0.000 0.648 186 A CB -1.285 17.753 19.000 0.063 0.000 0.832 186 A HN 0.579 nan 8.150 nan 0.000 0.455 187 S N 0.440 116.166 115.700 0.043 0.000 2.368 187 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 187 S C 1.844 176.469 174.600 0.042 0.000 1.044 187 S CA 2.037 60.253 58.200 0.027 0.000 1.062 187 S CB -0.904 62.295 63.200 -0.000 0.000 0.931 187 S HN 1.180 nan 8.310 nan 0.000 0.440 188 I N -0.467 120.117 120.570 0.022 0.000 3.550 188 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 188 I C 2.109 178.292 176.117 0.110 0.000 1.291 188 I CA 0.583 61.936 61.300 0.090 0.000 1.298 188 I CB -0.216 37.781 38.000 -0.004 0.000 1.026 188 I HN 0.195 nan 8.210 nan 0.000 0.491 189 R N 1.265 121.798 120.500 0.054 0.000 2.119 189 R HA 0.004 4.344 4.340 -0.000 0.000 0.222 189 R C 1.997 178.292 176.300 -0.008 0.000 1.088 189 R CA 0.835 56.946 56.100 0.018 0.000 0.984 189 R CB 0.062 30.377 30.300 0.025 0.000 0.884 189 R HN 0.379 nan 8.270 nan 0.000 0.447 190 K N 0.083 120.499 120.400 0.027 0.000 1.968 190 K HA -0.155 4.165 4.320 -0.000 0.000 0.215 190 K C 1.865 178.471 176.600 0.011 0.000 1.040 190 K CA 1.703 57.998 56.287 0.012 0.000 0.959 190 K CB -0.616 31.903 32.500 0.032 0.000 0.740 190 K HN 0.110 nan 8.250 nan 0.000 0.443 191 F N 2.342 122.250 119.950 -0.070 0.000 2.082 191 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 191 F C 1.863 177.594 175.800 -0.114 0.000 1.091 191 F CA 1.583 59.537 58.000 -0.078 0.000 1.230 191 F CB -0.594 38.363 39.000 -0.072 0.000 0.983 191 F HN 0.004 nan 8.300 nan 0.000 0.485 192 L N 0.117 121.148 121.223 -0.320 0.000 2.187 192 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 192 L C 2.853 179.439 176.870 -0.472 0.000 1.100 192 L CA 0.782 55.263 54.840 -0.598 0.000 0.765 192 L CB -1.209 40.702 42.059 -0.246 0.000 0.904 192 L HN 0.459 nan 8.230 nan 0.000 0.437 193 A N -0.796 121.856 122.820 -0.281 0.000 1.849 193 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 193 A C 2.166 179.615 177.584 -0.224 0.000 1.225 193 A CA 2.386 54.304 52.037 -0.199 0.000 0.653 193 A CB -0.844 18.085 19.000 -0.119 0.000 0.844 193 A HN 0.283 nan 8.150 nan 0.000 0.453 194 S N -1.187 114.384 115.700 -0.215 0.000 2.552 194 S HA 0.222 4.692 4.470 -0.000 0.000 0.246 194 S C 1.247 175.713 174.600 -0.224 0.000 1.019 194 S CA -0.321 57.773 58.200 -0.177 0.000 1.045 194 S CB -0.320 62.811 63.200 -0.114 0.000 0.784 194 S HN 0.368 nan 8.310 nan 0.000 0.453 195 K N 1.410 121.598 120.400 -0.353 0.000 2.021 195 K HA 0.177 4.497 4.320 -0.000 0.000 0.205 195 K C 1.093 177.527 176.600 -0.276 0.000 1.047 195 K CA 0.980 57.035 56.287 -0.387 0.000 0.943 195 K CB -0.121 32.004 32.500 -0.625 0.000 0.725 195 K HN 0.410 nan 8.250 nan 0.000 0.439 196 L N -1.680 119.356 121.223 -0.311 0.000 3.255 196 L HA 0.477 4.817 4.340 -0.000 0.000 0.293 196 L C 0.314 177.084 176.870 -0.165 0.000 1.302 196 L CA -0.247 54.460 54.840 -0.222 0.000 0.977 196 L CB -0.520 41.392 42.059 -0.246 0.000 1.390 196 L HN 0.253 nan 8.230 nan 0.000 0.588 197 G N 0.466 109.178 108.800 -0.146 0.000 2.730 197 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 197 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 197 G C 0.030 174.873 174.900 -0.095 0.000 1.343 197 G CA -0.017 45.022 45.100 -0.101 0.000 0.826 197 G HN 0.243 nan 8.290 nan 0.000 0.582 198 D N 0.266 120.626 120.400 -0.066 0.000 2.091 198 D HA -0.081 4.558 4.640 -0.000 0.000 0.199 198 D C 2.279 178.554 176.300 -0.041 0.000 0.980 198 D CA 1.245 55.213 54.000 -0.053 0.000 0.831 198 D CB -0.094 40.685 40.800 -0.036 0.000 0.987 198 D HN 0.546 nan 8.370 nan 0.000 0.460 199 K N 1.019 121.401 120.400 -0.030 0.000 2.077 199 K HA -0.237 4.083 4.320 -0.000 0.000 0.213 199 K C 2.009 178.601 176.600 -0.013 0.000 1.051 199 K CA 1.624 57.901 56.287 -0.016 0.000 0.929 199 K CB -0.072 32.422 32.500 -0.009 0.000 0.715 199 K HN 0.033 nan 8.250 nan 0.000 0.451 200 A N 0.857 123.659 122.820 -0.030 0.000 1.841 200 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 200 A C 2.346 179.903 177.584 -0.046 0.000 1.195 200 A CA 1.946 53.964 52.037 -0.031 0.000 0.611 200 A CB -0.975 17.987 19.000 -0.063 0.000 0.835 200 A HN 0.474 nan 8.150 nan 0.000 0.443 201 A N -0.887 121.881 122.820 -0.086 0.000 2.093 201 A HA -0.120 4.200 4.320 -0.000 0.000 0.222 201 A C 2.373 179.938 177.584 -0.032 0.000 1.162 201 A CA 2.299 54.287 52.037 -0.081 0.000 0.655 201 A CB -0.664 18.274 19.000 -0.102 0.000 0.805 201 A HN 0.451 nan 8.150 nan 0.000 0.461 202 S N -0.742 114.947 115.700 -0.017 0.000 2.371 202 S HA -0.037 4.433 4.470 -0.000 0.000 0.219 202 S C 1.698 176.312 174.600 0.023 0.000 1.040 202 S CA 1.183 59.386 58.200 0.004 0.000 0.958 202 S CB -0.159 63.043 63.200 0.002 0.000 0.860 202 S HN 0.733 nan 8.310 nan 0.000 0.487 203 E N 0.845 121.062 120.200 0.029 0.000 2.478 203 E HA 0.065 4.415 4.350 -0.000 0.000 0.198 203 E C 0.068 176.710 176.600 0.069 0.000 1.046 203 E CA 0.002 56.434 56.400 0.052 0.000 0.870 203 E CB -0.017 29.718 29.700 0.057 0.000 0.818 203 E HN 0.225 nan 8.360 nan 0.000 0.527 204 L N 1.541 122.799 121.223 0.059 0.000 2.349 204 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 204 L C -0.360 176.549 176.870 0.066 0.000 1.115 204 L CA -0.276 54.609 54.840 0.075 0.000 0.820 204 L CB 0.633 42.720 42.059 0.047 0.000 1.135 204 L HN -0.207 nan 8.230 nan 0.000 0.445 205 R N 5.089 125.628 120.500 0.066 0.000 2.486 205 R HA 0.615 4.955 4.340 -0.000 0.000 0.286 205 R C -0.882 175.417 176.300 -0.002 0.000 0.999 205 R CA -0.290 55.832 56.100 0.037 0.000 0.993 205 R CB 1.058 31.363 30.300 0.008 0.000 1.084 205 R HN 0.587 nan 8.270 nan 0.000 0.487 206 I N 3.788 124.361 120.570 0.005 0.000 2.420 206 I HA 0.207 4.377 4.170 -0.000 0.000 0.282 206 I C -1.002 175.130 176.117 0.024 0.000 1.019 206 I CA -0.971 60.309 61.300 -0.033 0.000 1.130 206 I CB 1.272 39.230 38.000 -0.069 0.000 1.262 206 I HN 0.192 nan 8.210 nan 0.000 0.454 207 L N 6.866 128.047 121.223 -0.070 0.000 2.375 207 L HA 0.326 4.666 4.340 -0.000 0.000 0.271 207 L C -0.479 176.471 176.870 0.134 0.000 1.107 207 L CA -0.260 54.547 54.840 -0.054 0.000 0.806 207 L CB 0.581 42.527 42.059 -0.189 0.000 1.146 207 L HN 0.352 nan 8.230 nan 0.000 0.447 208 Y N 0.986 121.332 120.300 0.076 0.000 2.409 208 Y HA 0.763 5.313 4.550 -0.000 0.000 0.339 208 Y C -0.019 175.893 175.900 0.020 0.000 1.033 208 Y CA -0.722 57.459 58.100 0.135 0.000 1.094 208 Y CB 1.901 40.357 38.460 -0.007 0.000 1.210 208 Y HN 0.574 nan 8.280 nan 0.000 0.456 209 G N 1.333 109.319 108.800 -1.357 0.000 2.733 209 G HA2 0.531 4.491 3.960 -0.000 0.000 0.297 209 G HA3 0.531 4.491 3.960 -0.000 0.000 0.297 209 G C -0.733 173.528 174.900 -1.064 0.000 1.422 209 G CA -0.593 43.975 45.100 -0.886 0.000 0.942 209 G HN 1.449 nan 8.290 nan 0.000 0.510 210 G N -0.343 108.114 108.800 -0.572 0.000 2.329 210 G HA2 0.428 4.388 3.960 -0.000 0.000 0.234 210 G HA3 0.428 4.388 3.960 -0.000 0.000 0.234 210 G C 0.334 175.205 174.900 -0.050 0.000 2.693 210 G CA 0.326 45.206 45.100 -0.367 0.000 1.036 210 G HN 1.878 nan 8.290 nan 0.000 0.602 211 S N -2.171 113.507 115.700 -0.036 0.000 3.748 211 S HA -0.112 4.358 4.470 -0.000 0.000 0.329 211 S C 1.208 175.849 174.600 0.068 0.000 1.104 211 S CA 1.086 59.308 58.200 0.036 0.000 0.954 211 S CB -1.468 61.773 63.200 0.069 0.000 0.910 211 S HN 2.425 nan 8.310 nan 0.000 0.494 212 A N 1.578 124.419 122.820 0.036 0.000 2.524 212 A HA 0.495 4.815 4.320 -0.000 0.000 0.250 212 A C 0.488 177.985 177.584 -0.144 0.000 1.078 212 A CA 0.721 52.719 52.037 -0.065 0.000 0.761 212 A CB -0.015 18.901 19.000 -0.139 0.000 1.012 212 A HN 0.927 nan 8.150 nan 0.000 0.500 213 N N 0.509 119.109 118.700 -0.166 0.000 2.825 213 N HA 0.470 5.210 4.740 -0.000 0.000 0.253 213 N C 0.910 176.352 175.510 -0.114 0.000 1.426 213 N CA -0.098 52.886 53.050 -0.111 0.000 0.851 213 N CB 0.300 38.768 38.487 -0.032 0.000 1.470 213 N HN 0.431 nan 8.380 nan 0.000 0.517 214 G N 0.167 108.927 108.800 -0.068 0.000 2.663 214 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.222 214 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.222 214 G C 0.905 175.792 174.900 -0.022 0.000 1.146 214 G CA 1.961 47.034 45.100 -0.044 0.000 0.764 214 G HN 0.620 nan 8.290 nan 0.000 0.608 215 S N 1.919 117.616 115.700 -0.005 0.000 2.325 215 S HA -0.155 4.315 4.470 -0.000 0.000 0.213 215 S C 2.188 176.811 174.600 0.039 0.000 1.031 215 S CA 1.367 59.577 58.200 0.017 0.000 0.984 215 S CB -0.497 62.714 63.200 0.019 0.000 0.939 215 S HN 0.739 nan 8.310 nan 0.000 0.438 216 N N 2.755 121.487 118.700 0.054 0.000 2.459 216 N HA 0.099 4.839 4.740 -0.000 0.000 0.181 216 N C 1.442 177.075 175.510 0.204 0.000 1.046 216 N CA 1.118 54.244 53.050 0.127 0.000 0.904 216 N CB -0.599 37.984 38.487 0.160 0.000 0.964 216 N HN 0.354 nan 8.380 nan 0.000 0.444 217 A N 0.838 123.686 122.820 0.046 0.000 1.908 217 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 217 A C 2.311 180.049 177.584 0.256 0.000 1.181 217 A CA 1.790 53.809 52.037 -0.029 0.000 0.627 217 A CB -1.107 17.778 19.000 -0.193 0.000 0.818 217 A HN 0.216 nan 8.150 nan 0.000 0.445 218 V N 0.957 120.981 119.914 0.183 0.000 2.913 218 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 218 V C 2.480 178.676 176.094 0.170 0.000 1.098 218 V CA 2.551 64.950 62.300 0.164 0.000 1.121 218 V CB -0.929 30.943 31.823 0.082 0.000 0.714 218 V HN 0.823 nan 8.190 nan 0.000 0.487 219 T N -2.739 111.932 114.554 0.194 0.000 3.072 219 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 219 T C 1.055 175.752 174.700 -0.005 0.000 1.127 219 T CA 0.819 62.957 62.100 0.063 0.000 1.107 219 T CB -0.455 68.384 68.868 -0.048 0.000 0.910 219 T HN 0.467 nan 8.240 nan 0.000 0.513 220 F N 0.748 120.756 119.950 0.096 0.000 2.639 220 F HA 0.520 5.047 4.527 -0.000 0.000 0.302 220 F C 1.833 177.659 175.800 0.044 0.000 1.097 220 F CA -1.588 56.453 58.000 0.068 0.000 1.294 220 F CB -0.055 39.015 39.000 0.116 0.000 1.027 220 F HN 0.024 nan 8.300 nan 0.000 0.550 221 K N 0.862 121.377 120.400 0.192 0.000 2.032 221 K HA -0.230 4.090 4.320 -0.000 0.000 0.218 221 K C -0.073 176.537 176.600 0.018 0.000 1.054 221 K CA 2.206 58.542 56.287 0.081 0.000 0.941 221 K CB -0.194 32.334 32.500 0.046 0.000 0.720 221 K HN 0.207 nan 8.250 nan 0.000 0.449 222 D N 0.403 120.811 120.400 0.013 0.000 3.058 222 D HA 0.121 4.761 4.640 -0.000 0.000 0.272 222 D C -0.993 175.305 176.300 -0.004 0.000 1.350 222 D CA 0.188 54.183 54.000 -0.008 0.000 0.863 222 D CB 0.600 41.389 40.800 -0.018 0.000 1.064 222 D HN -0.015 nan 8.370 nan 0.000 0.488 223 K N 1.017 121.429 120.400 0.020 0.000 2.473 223 K HA 0.556 4.876 4.320 -0.000 0.000 0.246 223 K C -0.592 176.025 176.600 0.029 0.000 1.011 223 K CA -0.613 55.688 56.287 0.023 0.000 0.984 223 K CB 1.612 34.135 32.500 0.038 0.000 1.250 223 K HN 0.097 nan 8.250 nan 0.000 0.454 224 A N 2.994 125.826 122.820 0.020 0.000 2.438 224 A HA 0.213 4.533 4.320 -0.000 0.000 0.280 224 A C 0.024 177.638 177.584 0.051 0.000 1.160 224 A CA 0.469 52.524 52.037 0.029 0.000 0.821 224 A CB -0.059 18.953 19.000 0.020 0.000 1.101 224 A HN 0.936 nan 8.150 nan 0.000 0.515 225 D N 0.429 120.875 120.400 0.077 0.000 2.932 225 D HA -0.157 4.483 4.640 -0.000 0.000 0.167 225 D C -0.365 176.056 176.300 0.201 0.000 0.726 225 D CA 1.007 55.081 54.000 0.125 0.000 0.857 225 D CB -0.902 39.966 40.800 0.112 0.000 1.392 225 D HN 0.408 nan 8.370 nan 0.000 0.526 226 V N 2.820 122.793 119.914 0.097 0.000 2.240 226 V HA 0.275 4.395 4.120 -0.000 0.000 0.265 226 V C 0.389 176.513 176.094 0.050 0.000 1.073 226 V CA -0.163 62.158 62.300 0.035 0.000 0.857 226 V CB 1.198 32.972 31.823 -0.081 0.000 1.114 226 V HN 0.106 nan 8.190 nan 0.000 0.469 227 D N 3.490 123.953 120.400 0.105 0.000 2.325 227 D HA 0.352 4.992 4.640 -0.000 0.000 0.225 227 D C 0.972 177.316 176.300 0.073 0.000 1.096 227 D CA 0.766 54.838 54.000 0.121 0.000 0.844 227 D CB 1.352 42.223 40.800 0.119 0.000 0.925 227 D HN 0.713 nan 8.370 nan 0.000 0.513 228 G N 0.380 109.050 108.800 -0.217 0.000 2.340 228 G HA2 0.228 4.188 3.960 -0.000 0.000 0.282 228 G HA3 0.228 4.188 3.960 -0.000 0.000 0.282 228 G C -1.729 172.666 174.900 -0.841 0.000 1.312 228 G CA -1.108 43.612 45.100 -0.634 0.000 0.942 228 G HN 0.075 nan 8.290 nan 0.000 0.495 229 F N -1.421 118.473 119.950 -0.094 0.000 2.643 229 F HA 0.767 5.294 4.527 -0.000 0.000 0.314 229 F C -0.473 175.287 175.800 -0.067 0.000 1.096 229 F CA -1.047 56.907 58.000 -0.076 0.000 0.953 229 F CB 1.934 40.893 39.000 -0.068 0.000 1.345 229 F HN 0.450 nan 8.300 nan 0.000 0.468 230 L N 2.685 123.964 121.223 0.094 0.000 2.283 230 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 230 L C -0.851 176.059 176.870 0.067 0.000 1.033 230 L CA -0.556 54.316 54.840 0.052 0.000 0.848 230 L CB 0.835 42.879 42.059 -0.026 0.000 1.226 230 L HN 0.418 nan 8.230 nan 0.000 0.429 231 V N 5.374 125.376 119.914 0.148 0.000 2.368 231 V HA 0.496 4.616 4.120 -0.000 0.000 0.266 231 V C 1.048 177.199 176.094 0.095 0.000 1.045 231 V CA 0.073 62.446 62.300 0.123 0.000 0.899 231 V CB 0.272 32.216 31.823 0.202 0.000 1.006 231 V HN 0.829 nan 8.190 nan 0.000 0.470 232 G N 3.801 112.633 108.800 0.054 0.000 2.542 232 G HA2 0.243 4.202 3.960 -0.000 0.000 0.211 232 G HA3 0.243 4.202 3.960 -0.000 0.000 0.211 232 G C 1.405 176.301 174.900 -0.006 0.000 1.702 232 G CA 0.556 45.688 45.100 0.053 0.000 0.935 232 G HN 0.847 nan 8.290 nan 0.000 0.509 233 G N 1.225 110.019 108.800 -0.010 0.000 2.732 233 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.222 233 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.222 233 G C 1.987 176.851 174.900 -0.061 0.000 1.203 233 G CA 2.353 47.433 45.100 -0.033 0.000 0.780 233 G HN 1.055 nan 8.290 nan 0.000 0.621 234 A N 0.551 123.355 122.820 -0.027 0.000 2.259 234 A HA 0.145 4.465 4.320 -0.000 0.000 0.212 234 A C 2.476 180.055 177.584 -0.008 0.000 1.178 234 A CA 2.119 54.153 52.037 -0.006 0.000 0.734 234 A CB -0.501 18.512 19.000 0.022 0.000 0.774 234 A HN 0.940 nan 8.150 nan 0.000 0.481 235 S N -1.518 114.087 115.700 -0.159 0.000 2.603 235 S HA 0.123 4.593 4.470 -0.000 0.000 0.220 235 S C 1.141 175.314 174.600 -0.712 0.000 0.967 235 S CA 0.385 58.225 58.200 -0.599 0.000 0.920 235 S CB -0.173 62.621 63.200 -0.677 0.000 0.773 235 S HN 0.215 nan 8.310 nan 0.000 0.529 236 L N 1.080 122.017 121.223 -0.477 0.000 2.567 236 L HA 0.407 4.747 4.340 -0.000 0.000 0.225 236 L C 0.828 177.532 176.870 -0.277 0.000 1.119 236 L CA 0.687 55.244 54.840 -0.471 0.000 0.871 236 L CB -0.310 41.536 42.059 -0.355 0.000 1.036 236 L HN 0.280 nan 8.230 nan 0.000 0.459 237 K N -0.936 119.361 120.400 -0.173 0.000 2.316 237 K HA 0.482 4.802 4.320 -0.000 0.000 0.234 237 K C -1.896 174.702 176.600 -0.003 0.000 1.054 237 K CA -1.762 54.480 56.287 -0.075 0.000 0.879 237 K CB -0.079 32.395 32.500 -0.044 0.000 1.252 237 K HN -0.381 nan 8.250 nan 0.000 0.471 238 P HA -0.171 nan 4.420 nan 0.000 0.214 238 P C 0.889 178.229 177.300 0.066 0.000 1.162 238 P CA 1.446 64.570 63.100 0.040 0.000 0.874 238 P CB -0.054 31.657 31.700 0.018 0.000 0.784 239 E N -0.873 119.354 120.200 0.044 0.000 2.312 239 E HA -0.290 4.059 4.350 -0.000 0.000 0.209 239 E C 1.807 178.450 176.600 0.072 0.000 1.047 239 E CA 1.019 57.444 56.400 0.041 0.000 0.840 239 E CB -1.496 28.217 29.700 0.021 0.000 0.738 239 E HN 0.178 nan 8.360 nan 0.000 0.478 240 F N 2.293 122.213 119.950 -0.051 0.000 2.120 240 F HA -0.234 4.293 4.527 0.000 0.000 0.300 240 F C 2.206 177.994 175.800 -0.020 0.000 1.095 240 F CA 1.593 59.564 58.000 -0.047 0.000 1.249 240 F CB -0.280 38.689 39.000 -0.053 0.000 0.995 240 F HN -0.140 nan 8.300 nan 0.000 0.480 241 V N 0.112 120.047 119.914 0.034 0.000 2.358 241 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 241 V C 2.136 178.201 176.094 -0.049 0.000 1.047 241 V CA 1.987 64.268 62.300 -0.032 0.000 1.035 241 V CB -0.868 30.973 31.823 0.030 0.000 0.658 241 V HN 0.222 nan 8.190 nan 0.000 0.452 242 D N 0.827 121.213 120.400 -0.022 0.000 2.092 242 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 242 D C 2.045 178.331 176.300 -0.023 0.000 0.994 242 D CA 1.623 55.615 54.000 -0.013 0.000 0.828 242 D CB -0.388 40.408 40.800 -0.006 0.000 0.963 242 D HN 0.420 nan 8.370 nan 0.000 0.450 243 I N 0.971 121.496 120.570 -0.076 0.000 2.502 243 I HA -0.188 3.982 4.170 -0.000 0.000 0.258 243 I C 2.042 178.160 176.117 0.000 0.000 1.172 243 I CA 0.889 62.128 61.300 -0.103 0.000 1.430 243 I CB -0.553 37.304 38.000 -0.237 0.000 1.086 243 I HN 0.107 nan 8.210 nan 0.000 0.440 244 I N -3.131 117.414 120.570 -0.042 0.000 3.936 244 I HA 0.291 4.460 4.170 -0.000 0.000 0.330 244 I C 0.679 176.879 176.117 0.138 0.000 1.509 244 I CA 0.182 61.531 61.300 0.082 0.000 1.126 244 I CB 0.024 37.928 38.000 -0.160 0.000 1.115 244 I HN -0.052 nan 8.210 nan 0.000 0.424 245 N N 0.720 119.477 118.700 0.096 0.000 2.159 245 N HA 0.123 4.863 4.740 -0.000 0.000 0.217 245 N C 1.161 176.701 175.510 0.050 0.000 1.223 245 N CA 0.727 53.810 53.050 0.055 0.000 0.896 245 N CB 0.828 39.328 38.487 0.022 0.000 1.064 245 N HN 0.481 nan 8.380 nan 0.000 0.518 246 S N 0.215 115.966 115.700 0.085 0.000 2.556 246 S HA 0.178 4.648 4.470 -0.000 0.000 0.216 246 S C 0.074 174.645 174.600 -0.048 0.000 0.970 246 S CA -0.437 57.794 58.200 0.051 0.000 0.912 246 S CB 0.147 63.414 63.200 0.111 0.000 0.790 246 S HN 0.221 nan 8.310 nan 0.000 0.504 247 R N 2.419 122.790 120.500 -0.214 0.000 2.362 247 R HA -0.160 4.180 4.340 -0.000 0.000 0.325 247 R C -0.354 175.352 176.300 -0.990 0.000 1.082 247 R CA 0.589 56.310 56.100 -0.633 0.000 0.940 247 R CB -2.390 27.737 30.300 -0.289 0.000 2.664 247 R HN 0.535 nan 8.270 nan 0.000 0.501 248 N N 0.000 117.283 118.700 -2.362 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 52.496 53.050 -0.924 0.000 0.885 248 N CB 0.000 38.220 38.487 -0.445 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667