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 3gaa_1_D DATA FIRST_RESID 4 DATA SEQUENCE MIMVNKKASE SQVMELEKRN YNNPVVLCGF AGSTPTGVLA ASYIVETLGM DATA SEQUENCE HQVAHLISQH IPPVAVFVGG KLRHPFRIYA NNSNTVLVAM CEVPISSAHI DATA SEQUENCE YEISNTLMNW IDQVGASEIV IMEGSPANGX PEERPVFAVA EKPKLDKFKK DATA SEQUENCE AGIQPADSAI IAGMGGGILN ECLVRKITGL SFITPTSVDI PDPGAVLSII DATA SEQUENCE EAINKAYNLK IKTDLLEEQV KALDEQIKKI EEQYKELQEK QKE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.302 176.300 0.003 0.000 1.140 4 M CA 0.000 55.302 55.300 0.003 0.000 0.988 4 M CB 0.000 32.602 32.600 0.003 0.000 1.302 5 I N 4.136 124.708 120.570 0.002 0.000 2.294 5 I HA 0.583 4.753 4.170 0.000 0.000 0.295 5 I C -0.476 175.642 176.117 0.002 0.000 1.098 5 I CA 0.287 61.589 61.300 0.002 0.000 1.277 5 I CB 0.441 38.442 38.000 0.002 0.000 1.434 5 I HN 0.454 nan 8.210 nan 0.000 0.498 6 M N 4.954 124.555 119.600 0.002 0.000 2.550 6 M HA 0.683 5.163 4.480 0.000 0.000 0.292 6 M C -0.871 175.431 176.300 0.003 0.000 1.221 6 M CA -1.026 54.276 55.300 0.003 0.000 0.873 6 M CB 1.837 34.439 32.600 0.004 0.000 1.727 6 M HN -0.091 nan 8.290 nan 0.000 0.459 7 V N 1.482 121.397 119.914 0.003 0.000 2.904 7 V HA 0.499 4.619 4.120 0.000 0.000 0.305 7 V C -0.216 175.880 176.094 0.003 0.000 1.067 7 V CA -0.394 61.908 62.300 0.003 0.000 1.044 7 V CB 1.489 33.313 31.823 0.002 0.000 1.050 7 V HN 0.929 nan 8.190 nan 0.000 0.475 8 N N 2.224 120.926 118.700 0.003 0.000 2.616 8 N HA 0.214 4.954 4.740 0.000 0.000 0.281 8 N C -1.365 174.147 175.510 0.004 0.000 1.145 8 N CA -0.527 52.526 53.050 0.004 0.000 0.919 8 N CB 1.626 40.116 38.487 0.004 0.000 1.509 8 N HN 0.647 nan 8.380 nan 0.000 0.537 9 K N 2.484 122.887 120.400 0.005 0.000 2.143 9 K HA 0.344 4.664 4.320 0.000 0.000 0.272 9 K C 0.129 176.732 176.600 0.005 0.000 1.001 9 K CA -0.749 55.541 56.287 0.005 0.000 0.915 9 K CB 1.637 34.141 32.500 0.006 0.000 1.047 9 K HN 0.335 nan 8.250 nan 0.000 0.458 10 K N 0.981 121.383 120.400 0.003 0.000 2.412 10 K HA 0.215 4.535 4.320 0.000 0.000 0.281 10 K C 0.589 177.191 176.600 0.003 0.000 1.027 10 K CA 0.262 56.550 56.287 0.002 0.000 0.989 10 K CB 0.700 33.199 32.500 -0.001 0.000 0.935 10 K HN 0.844 nan 8.250 nan 0.000 0.475 11 A N 1.646 124.468 122.820 0.004 0.000 3.608 11 A HA -0.174 4.146 4.320 0.000 0.000 0.226 11 A C 1.137 178.731 177.584 0.017 0.000 1.035 11 A CA 0.878 52.919 52.037 0.008 0.000 1.737 11 A CB -1.782 17.223 19.000 0.007 0.000 0.870 11 A HN 0.595 nan 8.150 nan 0.000 0.781 12 S N -0.154 115.555 115.700 0.016 0.000 2.578 12 S HA 0.129 4.599 4.470 0.000 0.000 0.228 12 S C 1.227 175.838 174.600 0.019 0.000 1.022 12 S CA 0.292 58.505 58.200 0.022 0.000 0.967 12 S CB 0.117 63.328 63.200 0.019 0.000 0.914 12 S HN 0.604 nan 8.310 nan 0.000 0.515 13 E N 2.427 122.634 120.200 0.013 0.000 2.164 13 E HA -0.224 4.126 4.350 0.000 0.000 0.206 13 E C 1.744 178.351 176.600 0.012 0.000 1.032 13 E CA 1.819 58.224 56.400 0.009 0.000 0.832 13 E CB -0.516 29.185 29.700 0.003 0.000 0.742 13 E HN 0.666 nan 8.360 nan 0.000 0.460 14 S N -0.669 115.041 115.700 0.017 0.000 2.631 14 S HA 0.025 4.495 4.470 0.000 0.000 0.217 14 S C 1.583 176.201 174.600 0.030 0.000 0.958 14 S CA 0.273 58.485 58.200 0.021 0.000 0.920 14 S CB 0.556 63.772 63.200 0.027 0.000 0.776 14 S HN 0.203 nan 8.310 nan 0.000 0.517 15 Q N -0.126 119.693 119.800 0.031 0.000 2.459 15 Q HA 0.181 4.521 4.340 0.000 0.000 0.260 15 Q C 1.599 177.615 176.000 0.025 0.000 0.828 15 Q CA 0.478 56.303 55.803 0.037 0.000 0.987 15 Q CB 0.290 29.058 28.738 0.050 0.000 1.216 15 Q HN 0.430 nan 8.270 nan 0.000 0.558 16 V N 1.668 121.594 119.914 0.020 0.000 2.332 16 V HA -0.273 3.847 4.120 0.000 0.000 0.248 16 V C 2.198 178.299 176.094 0.011 0.000 1.055 16 V CA 1.556 63.864 62.300 0.014 0.000 1.038 16 V CB -0.358 31.471 31.823 0.011 0.000 0.651 16 V HN 0.422 nan 8.190 nan 0.000 0.450 17 M N -1.369 118.237 119.600 0.010 0.000 2.541 17 M HA 0.146 4.626 4.480 0.000 0.000 0.252 17 M C 0.753 177.055 176.300 0.003 0.000 1.125 17 M CA 0.281 55.584 55.300 0.005 0.000 1.091 17 M CB -0.857 31.745 32.600 0.003 0.000 1.420 17 M HN 0.434 nan 8.290 nan 0.000 0.486 18 E N 1.312 121.516 120.200 0.006 0.000 2.252 18 E HA -0.202 4.148 4.350 0.000 0.000 0.218 18 E C 0.475 177.066 176.600 -0.014 0.000 1.253 18 E CA 0.247 56.646 56.400 -0.001 0.000 0.705 18 E CB -1.983 27.716 29.700 -0.002 0.000 1.172 18 E HN 0.562 nan 8.360 nan 0.000 0.369 19 L N -1.005 120.213 121.223 -0.009 0.000 2.910 19 L HA 0.259 4.599 4.340 0.000 0.000 0.252 19 L C 1.604 178.467 176.870 -0.012 0.000 1.195 19 L CA -0.015 54.819 54.840 -0.011 0.000 1.003 19 L CB 0.338 42.395 42.059 -0.004 0.000 1.328 19 L HN 0.017 nan 8.230 nan 0.000 0.540 20 E N 1.640 121.825 120.200 -0.025 0.000 2.209 20 E HA -0.226 4.124 4.350 0.000 0.000 0.196 20 E C 2.080 178.697 176.600 0.028 0.000 0.993 20 E CA 2.145 58.534 56.400 -0.017 0.000 0.819 20 E CB 0.031 29.661 29.700 -0.118 0.000 0.745 20 E HN 0.564 nan 8.360 nan 0.000 0.477 21 K N 0.558 120.947 120.400 -0.019 0.000 2.504 21 K HA 0.025 4.345 4.320 0.000 0.000 0.195 21 K C 2.016 178.659 176.600 0.072 0.000 1.036 21 K CA 1.082 57.377 56.287 0.013 0.000 0.984 21 K CB -0.486 31.985 32.500 -0.049 0.000 0.788 21 K HN 0.140 nan 8.250 nan 0.000 0.488 22 R N 1.232 121.755 120.500 0.038 0.000 2.161 22 R HA -0.038 4.302 4.340 0.000 0.000 0.213 22 R C 0.492 176.781 176.300 -0.017 0.000 1.055 22 R CA 1.003 57.108 56.100 0.010 0.000 0.996 22 R CB 0.133 30.430 30.300 -0.005 0.000 0.901 22 R HN 0.609 nan 8.270 nan 0.000 0.456 23 N N -0.254 118.411 118.700 -0.058 0.000 2.484 23 N HA -0.026 4.714 4.740 0.000 0.000 0.245 23 N C -1.310 173.888 175.510 -0.521 0.000 1.184 23 N CA 0.219 53.134 53.050 -0.224 0.000 0.884 23 N CB -0.088 38.254 38.487 -0.241 0.000 1.182 23 N HN 0.079 nan 8.380 nan 0.000 0.493 24 Y N -0.612 119.671 120.300 -0.027 0.000 2.519 24 Y HA 0.338 4.888 4.550 0.000 0.000 0.336 24 Y C -0.721 175.166 175.900 -0.022 0.000 1.089 24 Y CA -1.320 56.765 58.100 -0.026 0.000 1.025 24 Y CB 1.495 39.915 38.460 -0.067 0.000 1.318 24 Y HN -0.037 nan 8.280 nan 0.000 0.452 25 N N 2.693 121.480 118.700 0.145 0.000 3.105 25 N HA 0.141 4.881 4.740 0.000 0.000 0.256 25 N C -0.623 174.933 175.510 0.077 0.000 1.174 25 N CA -0.402 52.698 53.050 0.083 0.000 1.030 25 N CB 0.084 38.606 38.487 0.059 0.000 1.305 25 N HN 0.696 nan 8.380 nan 0.000 0.509 26 N N 0.592 119.328 118.700 0.061 0.000 2.705 26 N HA -0.125 4.615 4.740 0.000 0.000 0.255 26 N C -2.641 172.886 175.510 0.028 0.000 1.008 26 N CA 0.269 53.337 53.050 0.029 0.000 0.742 26 N CB -0.276 38.228 38.487 0.028 0.000 0.906 26 N HN 0.381 nan 8.380 nan 0.000 0.541 27 P HA 0.188 nan 4.420 nan 0.000 0.281 27 P C -0.186 177.108 177.300 -0.009 0.000 1.249 27 P CA -0.425 62.689 63.100 0.022 0.000 0.810 27 P CB 1.339 33.060 31.700 0.035 0.000 1.008 28 V N 2.789 122.692 119.914 -0.018 0.000 2.546 28 V HA 0.184 4.304 4.120 0.000 0.000 0.284 28 V C -0.308 175.735 176.094 -0.084 0.000 1.050 28 V CA -0.330 61.919 62.300 -0.084 0.000 0.981 28 V CB 1.227 32.936 31.823 -0.190 0.000 0.990 28 V HN 0.215 nan 8.190 nan 0.000 0.474 29 V N 7.776 127.636 119.914 -0.089 0.000 2.448 29 V HA 0.488 4.608 4.120 0.000 0.000 0.295 29 V C -0.235 175.805 176.094 -0.090 0.000 1.025 29 V CA -0.577 61.693 62.300 -0.050 0.000 0.859 29 V CB 1.507 33.333 31.823 0.004 0.000 0.988 29 V HN 0.693 nan 8.190 nan 0.000 0.431 30 L N 4.303 125.474 121.223 -0.086 0.000 2.322 30 L HA 0.683 5.023 4.340 0.000 0.000 0.281 30 L C -0.660 176.137 176.870 -0.120 0.000 1.014 30 L CA -0.275 54.502 54.840 -0.106 0.000 0.815 30 L CB 1.702 43.705 42.059 -0.094 0.000 1.247 30 L HN 0.580 nan 8.230 nan 0.000 0.421 31 C N 1.735 120.942 119.300 -0.154 0.000 2.507 31 C HA 0.878 5.338 4.460 0.000 0.000 0.319 31 C C 0.577 175.316 174.990 -0.418 0.000 1.208 31 C CA -0.801 58.020 59.018 -0.329 0.000 1.619 31 C CB 1.248 28.820 27.740 -0.280 0.000 2.230 31 C HN 0.964 nan 8.230 nan 0.000 0.492 32 G N 1.825 110.225 108.800 -0.665 0.000 2.760 32 G HA2 0.690 4.650 3.960 0.000 0.000 0.285 32 G HA3 0.690 4.650 3.960 0.000 0.000 0.285 32 G C -1.204 173.246 174.900 -0.751 0.000 1.496 32 G CA -0.090 44.712 45.100 -0.497 0.000 1.026 32 G HN 0.458 nan 8.290 nan 0.000 0.536 33 F N 1.272 121.175 119.950 -0.079 0.000 2.507 33 F HA 0.673 5.200 4.527 -0.000 0.000 0.327 33 F C 0.707 176.469 175.800 -0.065 0.000 1.068 33 F CA -1.191 56.753 58.000 -0.093 0.000 0.965 33 F CB 2.421 41.390 39.000 -0.052 0.000 1.192 33 F HN 0.543 nan 8.300 nan 0.000 0.476 34 A N 1.620 124.515 122.820 0.125 0.000 2.666 34 A HA 0.621 4.941 4.320 0.000 0.000 0.312 34 A C 0.399 178.019 177.584 0.060 0.000 1.471 34 A CA 0.390 52.454 52.037 0.046 0.000 1.134 34 A CB -0.937 18.057 19.000 -0.009 0.000 1.129 34 A HN 0.926 nan 8.150 nan 0.000 0.539 35 G N 0.406 109.246 108.800 0.066 0.000 3.356 35 G HA2 0.381 4.341 3.960 0.000 0.000 0.178 35 G HA3 0.381 4.341 3.960 0.000 0.000 0.178 35 G C 1.326 176.253 174.900 0.045 0.000 1.175 35 G CA 0.522 45.657 45.100 0.059 0.000 0.840 35 G HN 0.875 nan 8.290 nan 0.000 0.658 36 S N -0.659 115.067 115.700 0.042 0.000 2.382 36 S HA 0.025 4.495 4.470 0.000 0.000 0.228 36 S C 1.375 175.993 174.600 0.030 0.000 1.027 36 S CA 1.785 60.005 58.200 0.034 0.000 0.991 36 S CB -0.761 62.457 63.200 0.030 0.000 0.823 36 S HN 1.104 nan 8.310 nan 0.000 0.469 37 T N -1.497 113.075 114.554 0.030 0.000 2.927 37 T HA 0.667 5.017 4.350 0.000 0.000 0.286 37 T C -2.893 171.819 174.700 0.020 0.000 1.040 37 T CA -1.759 60.355 62.100 0.023 0.000 1.010 37 T CB 1.734 70.615 68.868 0.022 0.000 1.177 37 T HN -0.029 nan 8.240 nan 0.000 0.546 38 P HA 0.181 nan 4.420 nan 0.000 0.275 38 P C 1.438 178.733 177.300 -0.008 0.000 1.310 38 P CA 0.096 63.197 63.100 0.001 0.000 0.904 38 P CB 0.095 31.793 31.700 -0.003 0.000 1.381 39 T N -3.097 111.455 114.554 -0.003 0.000 2.881 39 T HA -0.090 4.260 4.350 0.000 0.000 0.270 39 T C 2.032 176.722 174.700 -0.016 0.000 1.068 39 T CA 1.597 63.689 62.100 -0.012 0.000 1.131 39 T CB -1.426 67.437 68.868 -0.008 0.000 0.871 39 T HN 0.055 nan 8.240 nan 0.000 0.479 40 G N 1.573 110.366 108.800 -0.011 0.000 2.480 40 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 40 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 40 G C 1.729 176.582 174.900 -0.077 0.000 1.200 40 G CA 1.629 46.709 45.100 -0.034 0.000 0.782 40 G HN 0.847 nan 8.290 nan 0.000 0.554 41 V N -0.698 119.171 119.914 -0.075 0.000 2.951 41 V HA 0.242 4.362 4.120 0.000 0.000 0.255 41 V C 2.529 178.584 176.094 -0.066 0.000 1.088 41 V CA 0.966 63.205 62.300 -0.101 0.000 1.109 41 V CB -0.171 31.595 31.823 -0.096 0.000 0.724 41 V HN 0.321 nan 8.190 nan 0.000 0.471 42 L N 0.757 121.956 121.223 -0.040 0.000 2.072 42 L HA 0.054 4.394 4.340 0.000 0.000 0.205 42 L C 3.074 179.946 176.870 0.003 0.000 1.079 42 L CA 1.585 56.414 54.840 -0.020 0.000 0.752 42 L CB -0.910 41.134 42.059 -0.024 0.000 0.906 42 L HN 0.423 nan 8.230 nan 0.000 0.436 43 A N 0.272 123.084 122.820 -0.014 0.000 1.883 43 A HA -0.252 4.068 4.320 0.000 0.000 0.217 43 A C 2.528 180.123 177.584 0.020 0.000 1.186 43 A CA 2.048 54.091 52.037 0.011 0.000 0.624 43 A CB -0.821 18.176 19.000 -0.005 0.000 0.822 43 A HN 0.418 nan 8.150 nan 0.000 0.444 44 A N -0.644 122.145 122.820 -0.051 0.000 1.877 44 A HA -0.091 4.229 4.320 0.000 0.000 0.216 44 A C 2.458 179.973 177.584 -0.114 0.000 1.186 44 A CA 2.211 54.187 52.037 -0.101 0.000 0.620 44 A CB -0.949 17.951 19.000 -0.165 0.000 0.822 44 A HN 0.486 nan 8.150 nan 0.000 0.443 45 S N -1.857 113.787 115.700 -0.093 0.000 2.383 45 S HA -0.139 4.331 4.470 0.000 0.000 0.227 45 S C 1.790 176.337 174.600 -0.088 0.000 1.026 45 S CA 1.328 59.456 58.200 -0.120 0.000 0.981 45 S CB -0.555 62.602 63.200 -0.073 0.000 0.818 45 S HN 0.684 nan 8.310 nan 0.000 0.472 46 Y N 2.521 122.752 120.300 -0.115 0.000 2.145 46 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 46 Y C 2.125 177.967 175.900 -0.097 0.000 1.145 46 Y CA 1.641 59.686 58.100 -0.091 0.000 1.148 46 Y CB -0.342 38.077 38.460 -0.067 0.000 0.981 46 Y HN 0.303 nan 8.280 nan 0.000 0.507 47 I N -0.937 119.596 120.570 -0.061 0.000 2.353 47 I HA -0.113 4.057 4.170 0.000 0.000 0.248 47 I C 1.886 177.869 176.117 -0.223 0.000 1.119 47 I CA 1.360 62.583 61.300 -0.128 0.000 1.417 47 I CB -1.272 36.737 38.000 0.015 0.000 1.078 47 I HN 0.083 nan 8.210 nan 0.000 0.421 48 V N 1.127 120.890 119.914 -0.250 0.000 2.343 48 V HA -0.220 3.900 4.120 0.000 0.000 0.247 48 V C 2.795 178.708 176.094 -0.301 0.000 1.051 48 V CA 2.118 64.215 62.300 -0.338 0.000 1.036 48 V CB -0.921 30.515 31.823 -0.645 0.000 0.654 48 V HN 0.501 nan 8.190 nan 0.000 0.451 49 E N 0.407 120.424 120.200 -0.306 0.000 2.023 49 E HA -0.226 4.124 4.350 0.000 0.000 0.196 49 E C 2.529 178.973 176.600 -0.261 0.000 1.003 49 E CA 2.318 58.561 56.400 -0.262 0.000 0.809 49 E CB -0.515 29.021 29.700 -0.274 0.000 0.755 49 E HN 0.736 nan 8.360 nan 0.000 0.449 50 T N -1.018 113.302 114.554 -0.390 0.000 2.896 50 T HA -0.029 4.321 4.350 0.000 0.000 0.263 50 T C 1.918 176.508 174.700 -0.184 0.000 1.050 50 T CA 0.592 62.491 62.100 -0.335 0.000 1.140 50 T CB -0.288 68.270 68.868 -0.517 0.000 0.877 50 T HN 0.087 nan 8.240 nan 0.000 0.457 51 L N 1.344 122.474 121.223 -0.156 0.000 2.660 51 L HA 0.334 4.674 4.340 0.000 0.000 0.238 51 L C 1.887 178.730 176.870 -0.045 0.000 1.161 51 L CA 0.218 55.014 54.840 -0.074 0.000 0.937 51 L CB -0.989 41.041 42.059 -0.049 0.000 1.122 51 L HN 0.585 nan 8.230 nan 0.000 0.435 52 G N 0.503 109.266 108.800 -0.061 0.000 2.296 52 G HA2 -0.343 3.617 3.960 0.000 0.000 0.282 52 G HA3 -0.343 3.617 3.960 0.000 0.000 0.282 52 G C 0.488 175.417 174.900 0.048 0.000 1.014 52 G CA 0.245 45.337 45.100 -0.013 0.000 0.812 52 G HN 0.376 nan 8.290 nan 0.000 0.508 53 M N 0.731 120.340 119.600 0.016 0.000 2.240 53 M HA 0.306 4.785 4.480 0.000 0.000 0.317 53 M C 1.072 177.486 176.300 0.189 0.000 1.087 53 M CA 0.324 55.663 55.300 0.066 0.000 1.176 53 M CB 0.255 32.853 32.600 -0.003 0.000 1.439 53 M HN 0.530 nan 8.290 nan 0.000 0.452 54 H N -0.159 119.034 119.070 0.205 0.000 2.797 54 H HA 0.385 4.941 4.556 -0.000 0.000 0.372 54 H C -1.437 173.979 175.328 0.146 0.000 1.168 54 H CA -1.148 55.022 56.048 0.203 0.000 1.163 54 H CB 0.974 30.786 29.762 0.084 0.000 1.778 54 H HN 0.705 nan 8.280 nan 0.000 0.551 55 Q N 0.626 120.397 119.800 -0.048 0.000 2.373 55 Q HA 0.300 4.640 4.340 0.000 0.000 0.255 55 Q C -0.727 175.140 176.000 -0.223 0.000 0.980 55 Q CA -0.211 55.293 55.803 -0.499 0.000 0.882 55 Q CB 1.060 29.487 28.738 -0.520 0.000 1.249 55 Q HN 0.526 nan 8.270 nan 0.000 0.438 56 V N 1.672 121.415 119.914 -0.286 0.000 3.332 56 V HA 0.478 4.598 4.120 0.000 0.000 0.263 56 V C -0.588 175.435 176.094 -0.119 0.000 1.562 56 V CA 0.656 62.918 62.300 -0.064 0.000 1.040 56 V CB 1.147 33.013 31.823 0.071 0.000 0.857 56 V HN 0.829 nan 8.190 nan 0.000 0.428 57 A N -1.105 121.496 122.820 -0.364 0.000 2.608 57 A HA 0.771 5.091 4.320 0.000 0.000 0.292 57 A C -1.616 175.613 177.584 -0.592 0.000 1.066 57 A CA -0.475 51.291 52.037 -0.450 0.000 0.676 57 A CB 1.238 19.822 19.000 -0.694 0.000 1.277 57 A HN 0.234 nan 8.150 nan 0.000 0.413 58 H N -0.205 118.665 119.070 -0.334 0.000 2.731 58 H HA 0.655 5.211 4.556 0.000 0.000 0.368 58 H C -1.257 173.862 175.328 -0.348 0.000 1.168 58 H CA -0.528 55.334 56.048 -0.310 0.000 1.181 58 H CB 2.046 31.545 29.762 -0.438 0.000 1.743 58 H HN 0.655 nan 8.280 nan 0.000 0.547 59 L N 2.566 123.705 121.223 -0.141 0.000 2.322 59 L HA 0.498 4.838 4.340 0.000 0.000 0.281 59 L C -1.049 175.708 176.870 -0.188 0.000 1.014 59 L CA -0.495 54.131 54.840 -0.357 0.000 0.815 59 L CB 0.782 42.286 42.059 -0.926 0.000 1.247 59 L HN 0.448 nan 8.230 nan 0.000 0.421 60 I N 4.179 124.649 120.570 -0.166 0.000 2.433 60 I HA 0.550 4.720 4.170 0.000 0.000 0.292 60 I C -0.632 175.437 176.117 -0.080 0.000 1.001 60 I CA -0.161 61.092 61.300 -0.079 0.000 1.119 60 I CB 2.013 39.954 38.000 -0.099 0.000 1.289 60 I HN 0.642 nan 8.210 nan 0.000 0.438 61 S N 4.405 120.072 115.700 -0.055 0.000 2.560 61 S HA 0.118 4.588 4.470 0.000 0.000 0.283 61 S C 0.161 174.680 174.600 -0.133 0.000 1.141 61 S CA -0.576 57.572 58.200 -0.086 0.000 0.902 61 S CB 1.801 64.962 63.200 -0.065 0.000 1.104 61 S HN 0.764 nan 8.310 nan 0.000 0.454 62 Q N 1.720 121.373 119.800 -0.245 0.000 2.308 62 Q HA -0.179 4.161 4.340 0.000 0.000 0.209 62 Q C 0.636 176.338 176.000 -0.498 0.000 0.985 62 Q CA 1.979 57.551 55.803 -0.385 0.000 0.881 62 Q CB -0.157 28.260 28.738 -0.535 0.000 0.917 62 Q HN 0.904 nan 8.270 nan 0.000 0.443 63 H N -1.035 117.930 119.070 -0.174 0.000 2.563 63 H HA 0.228 4.784 4.556 -0.000 0.000 0.264 63 H C 0.145 175.415 175.328 -0.098 0.000 0.957 63 H CA -0.403 55.477 56.048 -0.280 0.000 1.173 63 H CB 0.504 29.925 29.762 -0.569 0.000 1.420 63 H HN 0.134 nan 8.280 nan 0.000 0.551 64 I N 3.397 123.989 120.570 0.038 0.000 2.618 64 I HA 0.025 4.195 4.170 0.000 0.000 0.284 64 I C -2.038 174.104 176.117 0.040 0.000 1.146 64 I CA -1.911 59.430 61.300 0.068 0.000 1.425 64 I CB 0.672 38.718 38.000 0.076 0.000 1.383 64 I HN -0.093 nan 8.210 nan 0.000 0.562 65 P HA 0.030 nan 4.420 nan 0.000 0.262 65 P C -2.113 175.206 177.300 0.031 0.000 1.199 65 P CA -0.922 62.236 63.100 0.097 0.000 0.763 65 P CB -0.198 31.603 31.700 0.168 0.000 0.790 66 P HA 0.009 nan 4.420 nan 0.000 0.249 66 P C -0.438 176.860 177.300 -0.003 0.000 1.686 66 P CA 0.447 63.542 63.100 -0.010 0.000 0.873 66 P CB 0.127 31.824 31.700 -0.005 0.000 1.828 67 V N 0.918 120.827 119.914 -0.008 0.000 2.495 67 V HA 0.582 4.702 4.120 0.000 0.000 0.298 67 V C 0.248 176.324 176.094 -0.030 0.000 1.031 67 V CA -0.982 61.329 62.300 0.019 0.000 0.871 67 V CB 1.872 33.755 31.823 0.100 0.000 0.988 67 V HN 0.272 nan 8.190 nan 0.000 0.432 68 A N 4.781 127.597 122.820 -0.007 0.000 2.327 68 A HA 0.680 5.000 4.320 0.000 0.000 0.283 68 A C -0.243 177.372 177.584 0.052 0.000 1.127 68 A CA -0.235 51.804 52.037 0.004 0.000 0.810 68 A CB 1.264 20.271 19.000 0.012 0.000 1.066 68 A HN 1.272 nan 8.150 nan 0.000 0.492 69 V N 2.419 122.376 119.914 0.071 0.000 2.481 69 V HA 0.686 4.806 4.120 0.000 0.000 0.286 69 V C -0.412 175.813 176.094 0.219 0.000 1.042 69 V CA -0.195 62.171 62.300 0.110 0.000 0.928 69 V CB 1.056 32.913 31.823 0.057 0.000 0.986 69 V HN 0.915 nan 8.190 nan 0.000 0.462 70 F N 5.261 125.222 119.950 0.019 0.000 2.775 70 F HA 0.484 5.011 4.527 -0.000 0.000 0.313 70 F C 0.281 176.093 175.800 0.020 0.000 1.121 70 F CA -0.390 57.623 58.000 0.022 0.000 1.206 70 F CB 0.460 39.473 39.000 0.021 0.000 1.052 70 F HN 0.468 nan 8.300 nan 0.000 0.524 71 V N 1.193 121.091 119.914 -0.026 0.000 2.872 71 V HA 0.294 4.414 4.120 0.000 0.000 0.307 71 V C 1.352 177.331 176.094 -0.192 0.000 1.072 71 V CA 1.634 63.878 62.300 -0.093 0.000 1.148 71 V CB 0.694 32.500 31.823 -0.029 0.000 0.954 71 V HN 0.738 nan 8.190 nan 0.000 0.490 72 G N 4.083 112.768 108.800 -0.193 0.000 2.187 72 G HA2 -0.128 3.832 3.960 0.000 0.000 0.261 72 G HA3 -0.128 3.832 3.960 0.000 0.000 0.261 72 G C 1.189 175.903 174.900 -0.311 0.000 1.000 72 G CA 0.679 45.663 45.100 -0.194 0.000 0.718 72 G HN 2.519 nan 8.290 nan 0.000 0.519 73 G N -0.665 107.762 108.800 -0.620 0.000 2.283 73 G HA2 -0.155 3.805 3.960 0.000 0.000 0.280 73 G HA3 -0.155 3.805 3.960 0.000 0.000 0.280 73 G C 0.243 174.805 174.900 -0.562 0.000 1.029 73 G CA 1.595 46.125 45.100 -0.950 0.000 0.840 73 G HN 1.950 nan 8.290 nan 0.000 0.505 74 K N -0.837 119.331 120.400 -0.387 0.000 2.323 74 K HA 0.771 5.091 4.320 0.000 0.000 0.259 74 K C -0.458 176.216 176.600 0.125 0.000 0.947 74 K CA -1.468 54.782 56.287 -0.062 0.000 0.819 74 K CB 2.386 34.877 32.500 -0.016 0.000 1.109 74 K HN 0.195 nan 8.250 nan 0.000 0.429 75 L N 3.976 125.389 121.223 0.316 0.000 2.276 75 L HA 0.473 4.813 4.340 0.000 0.000 0.286 75 L C -1.119 175.879 176.870 0.214 0.000 1.061 75 L CA 0.354 55.420 54.840 0.377 0.000 0.807 75 L CB 0.417 42.659 42.059 0.306 0.000 1.177 75 L HN 0.891 nan 8.230 nan 0.000 0.429 76 R N 2.506 123.120 120.500 0.189 0.000 2.716 76 R HA 0.421 4.761 4.340 0.000 0.000 0.271 76 R C -1.010 175.393 176.300 0.172 0.000 1.028 76 R CA -0.813 55.398 56.100 0.185 0.000 0.883 76 R CB 0.243 30.660 30.300 0.195 0.000 1.250 76 R HN 0.566 nan 8.270 nan 0.000 0.465 77 H N 2.575 121.713 119.070 0.112 0.000 2.732 77 H HA 0.138 4.694 4.556 0.000 0.000 0.351 77 H C -1.437 173.967 175.328 0.126 0.000 1.090 77 H CA -1.550 54.546 56.048 0.081 0.000 1.431 77 H CB 1.493 31.259 29.762 0.008 0.000 1.447 77 H HN 0.392 nan 8.280 nan 0.000 0.582 78 P HA -0.097 nan 4.420 nan 0.000 0.222 78 P C 0.049 177.430 177.300 0.135 0.000 1.153 78 P CA 0.777 63.857 63.100 -0.033 0.000 0.798 78 P CB 0.261 31.887 31.700 -0.124 0.000 0.796 79 F N 1.578 121.668 119.950 0.233 0.000 2.375 79 F HA 0.447 4.974 4.527 -0.000 0.000 0.361 79 F C 0.413 176.363 175.800 0.249 0.000 1.117 79 F CA -0.984 57.166 58.000 0.250 0.000 1.037 79 F CB 0.804 39.938 39.000 0.223 0.000 1.192 79 F HN -0.336 nan 8.300 nan 0.000 0.452 80 R N 5.358 126.027 120.500 0.281 0.000 2.744 80 R HA 0.657 4.997 4.340 0.000 0.000 0.279 80 R C -1.430 174.835 176.300 -0.059 0.000 0.977 80 R CA -0.963 55.165 56.100 0.047 0.000 0.906 80 R CB 2.379 32.659 30.300 -0.034 0.000 1.197 80 R HN 0.375 nan 8.270 nan 0.000 0.463 81 I N 2.940 123.332 120.570 -0.296 0.000 2.406 81 I HA 0.336 4.506 4.170 0.000 0.000 0.290 81 I C -0.638 175.246 176.117 -0.389 0.000 0.999 81 I CA -0.753 60.397 61.300 -0.250 0.000 1.124 81 I CB 1.068 38.828 38.000 -0.399 0.000 1.289 81 I HN 0.548 nan 8.210 nan 0.000 0.441 82 Y N 3.562 123.792 120.300 -0.117 0.000 2.496 82 Y HA 0.774 5.324 4.550 -0.000 0.000 0.331 82 Y C 0.444 176.270 175.900 -0.123 0.000 1.140 82 Y CA -0.745 57.269 58.100 -0.144 0.000 1.166 82 Y CB 2.076 40.457 38.460 -0.132 0.000 1.249 82 Y HN 0.670 nan 8.280 nan 0.000 0.479 83 A N 1.428 124.182 122.820 -0.109 0.000 2.475 83 A HA 0.485 4.805 4.320 0.000 0.000 0.301 83 A C -1.034 176.454 177.584 -0.160 0.000 1.059 83 A CA -1.066 50.917 52.037 -0.089 0.000 0.710 83 A CB 0.956 19.965 19.000 0.014 0.000 1.288 83 A HN 0.908 nan 8.150 nan 0.000 0.408 84 N N 0.306 119.014 118.700 0.013 0.000 2.364 84 N HA 0.120 4.860 4.740 0.000 0.000 0.264 84 N C 0.297 175.904 175.510 0.163 0.000 1.263 84 N CA -0.309 52.787 53.050 0.078 0.000 0.959 84 N CB 0.543 39.067 38.487 0.062 0.000 1.204 84 N HN 0.645 nan 8.380 nan 0.000 0.550 85 N N -0.635 118.162 118.700 0.161 0.000 2.270 85 N HA -0.080 4.660 4.740 0.000 0.000 0.181 85 N C 0.998 176.564 175.510 0.093 0.000 1.016 85 N CA 0.824 53.964 53.050 0.150 0.000 0.870 85 N CB 0.074 38.613 38.487 0.086 0.000 0.979 85 N HN 0.447 nan 8.380 nan 0.000 0.431 86 S N 0.830 116.574 115.700 0.075 0.000 2.595 86 S HA -0.015 4.455 4.470 0.000 0.000 0.235 86 S C 0.245 174.886 174.600 0.068 0.000 0.974 86 S CA 0.128 58.363 58.200 0.057 0.000 0.942 86 S CB -0.276 62.955 63.200 0.052 0.000 0.766 86 S HN 0.320 nan 8.310 nan 0.000 0.536 87 N N 1.162 119.920 118.700 0.096 0.000 2.716 87 N HA -0.161 4.579 4.740 0.000 0.000 0.250 87 N C 0.605 176.215 175.510 0.167 0.000 1.033 87 N CA 1.269 54.409 53.050 0.150 0.000 0.727 87 N CB -1.299 37.236 38.487 0.080 0.000 0.950 87 N HN 0.763 nan 8.380 nan 0.000 0.541 88 T N -4.928 109.694 114.554 0.113 0.000 2.990 88 T HA 0.294 4.644 4.350 0.000 0.000 0.249 88 T C 0.611 175.352 174.700 0.069 0.000 1.039 88 T CA 0.125 62.278 62.100 0.088 0.000 1.036 88 T CB 0.899 69.809 68.868 0.071 0.000 0.994 88 T HN -0.034 nan 8.240 nan 0.000 0.489 89 V N 2.184 122.138 119.914 0.066 0.000 2.638 89 V HA 0.551 4.671 4.120 0.000 0.000 0.306 89 V C -0.840 175.285 176.094 0.051 0.000 1.052 89 V CA -1.051 61.270 62.300 0.037 0.000 0.885 89 V CB 2.119 33.954 31.823 0.020 0.000 0.999 89 V HN 0.374 nan 8.190 nan 0.000 0.424 90 L N 4.449 125.697 121.223 0.041 0.000 2.334 90 L HA 0.738 5.078 4.340 0.000 0.000 0.273 90 L C -0.822 176.067 176.870 0.032 0.000 1.013 90 L CA -0.988 53.889 54.840 0.063 0.000 0.816 90 L CB 2.213 44.329 42.059 0.095 0.000 1.278 90 L HN 0.314 nan 8.230 nan 0.000 0.431 91 V N 1.772 121.717 119.914 0.052 0.000 2.409 91 V HA 0.588 4.708 4.120 0.000 0.000 0.291 91 V C 0.031 176.148 176.094 0.038 0.000 1.020 91 V CA -0.498 61.809 62.300 0.012 0.000 0.848 91 V CB 1.723 33.531 31.823 -0.024 0.000 0.990 91 V HN 0.850 nan 8.190 nan 0.000 0.430 92 A N 7.564 130.361 122.820 -0.038 0.000 2.256 92 A HA 0.874 5.194 4.320 0.000 0.000 0.317 92 A C -0.311 177.091 177.584 -0.303 0.000 1.318 92 A CA -0.514 51.485 52.037 -0.064 0.000 0.894 92 A CB 0.570 19.605 19.000 0.058 0.000 1.165 92 A HN 0.996 nan 8.150 nan 0.000 0.525 93 M N 1.676 121.092 119.600 -0.306 0.000 2.602 93 M HA 0.785 5.265 4.480 0.000 0.000 0.312 93 M C -1.162 174.758 176.300 -0.634 0.000 1.181 93 M CA -0.570 54.449 55.300 -0.468 0.000 0.910 93 M CB 2.084 34.536 32.600 -0.247 0.000 1.723 93 M HN 0.493 nan 8.290 nan 0.000 0.459 94 C N 2.590 121.548 119.300 -0.570 0.000 2.432 94 C HA 0.435 4.895 4.460 0.000 0.000 0.334 94 C C 0.487 175.382 174.990 -0.159 0.000 1.155 94 C CA -0.211 58.550 59.018 -0.428 0.000 1.335 94 C CB 1.448 28.910 27.740 -0.464 0.000 1.964 94 C HN 1.112 nan 8.230 nan 0.000 0.444 95 E N 2.886 123.018 120.200 -0.113 0.000 2.479 95 E HA 0.128 4.478 4.350 0.000 0.000 0.193 95 E C 0.315 176.853 176.600 -0.104 0.000 1.049 95 E CA 0.305 56.655 56.400 -0.084 0.000 0.870 95 E CB 0.508 30.174 29.700 -0.058 0.000 0.944 95 E HN 0.653 nan 8.360 nan 0.000 0.492 96 V N -1.303 118.532 119.914 -0.131 0.000 2.789 96 V HA 0.505 4.625 4.120 0.000 0.000 0.311 96 V C -2.865 173.105 176.094 -0.207 0.000 1.073 96 V CA -2.950 59.185 62.300 -0.274 0.000 0.921 96 V CB 2.017 33.598 31.823 -0.404 0.000 1.009 96 V HN -0.180 nan 8.190 nan 0.000 0.426 97 P HA 0.430 nan 4.420 nan 0.000 0.271 97 P C -0.655 176.643 177.300 -0.003 0.000 1.218 97 P CA -0.045 63.020 63.100 -0.057 0.000 0.780 97 P CB 1.037 32.737 31.700 -0.001 0.000 0.901 98 I N 1.633 122.231 120.570 0.047 0.000 2.315 98 I HA 0.111 4.281 4.170 0.000 0.000 0.291 98 I C 1.290 177.464 176.117 0.095 0.000 1.006 98 I CA -0.237 61.116 61.300 0.089 0.000 1.265 98 I CB 0.944 38.985 38.000 0.069 0.000 1.387 98 I HN 0.334 nan 8.210 nan 0.000 0.475 99 S N 3.675 119.465 115.700 0.150 0.000 2.579 99 S HA 0.040 4.510 4.470 0.000 0.000 0.275 99 S C 1.413 176.022 174.600 0.015 0.000 1.345 99 S CA -0.008 58.252 58.200 0.101 0.000 1.031 99 S CB 1.188 64.470 63.200 0.138 0.000 0.892 99 S HN 0.780 nan 8.310 nan 0.000 0.529 100 S N 2.516 118.201 115.700 -0.025 0.000 2.419 100 S HA -0.060 4.410 4.470 0.000 0.000 0.233 100 S C 1.851 176.382 174.600 -0.115 0.000 1.016 100 S CA 0.665 58.837 58.200 -0.048 0.000 0.974 100 S CB -1.058 62.120 63.200 -0.036 0.000 0.786 100 S HN 1.229 nan 8.310 nan 0.000 0.492 101 A N 0.496 123.175 122.820 -0.236 0.000 2.216 101 A HA 0.074 4.394 4.320 0.000 0.000 0.214 101 A C 1.407 178.651 177.584 -0.566 0.000 1.160 101 A CA 1.108 52.896 52.037 -0.414 0.000 0.725 101 A CB -0.686 17.988 19.000 -0.544 0.000 0.784 101 A HN 0.838 nan 8.150 nan 0.000 0.472 102 H N -2.437 116.603 119.070 -0.050 0.000 3.058 102 H HA 0.319 4.875 4.556 -0.000 0.000 0.266 102 H C 1.390 176.705 175.328 -0.022 0.000 1.135 102 H CA -0.348 55.656 56.048 -0.074 0.000 1.174 102 H CB 0.270 29.977 29.762 -0.092 0.000 1.581 102 H HN 0.368 nan 8.280 nan 0.000 0.553 103 I N 0.531 121.134 120.570 0.055 0.000 2.143 103 I HA -0.409 3.761 4.170 0.000 0.000 0.245 103 I C 2.181 178.312 176.117 0.025 0.000 1.068 103 I CA 1.797 63.104 61.300 0.011 0.000 1.326 103 I CB -0.245 37.750 38.000 -0.009 0.000 1.028 103 I HN 0.355 nan 8.210 nan 0.000 0.412 104 Y N 1.125 121.411 120.300 -0.023 0.000 2.145 104 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 104 Y C 2.626 178.525 175.900 -0.003 0.000 1.145 104 Y CA 2.118 60.208 58.100 -0.016 0.000 1.148 104 Y CB -0.202 38.247 38.460 -0.018 0.000 0.981 104 Y HN 0.163 nan 8.280 nan 0.000 0.507 105 E N -0.234 120.061 120.200 0.159 0.000 2.058 105 E HA -0.212 4.138 4.350 0.000 0.000 0.194 105 E C 1.988 178.578 176.600 -0.017 0.000 0.997 105 E CA 1.632 58.085 56.400 0.089 0.000 0.801 105 E CB -0.121 29.652 29.700 0.122 0.000 0.746 105 E HN 0.453 nan 8.360 nan 0.000 0.450 106 I N 0.655 121.217 120.570 -0.015 0.000 2.353 106 I HA -0.151 4.019 4.170 0.000 0.000 0.248 106 I C 2.381 178.442 176.117 -0.093 0.000 1.119 106 I CA 0.800 62.066 61.300 -0.056 0.000 1.417 106 I CB -1.168 36.822 38.000 -0.017 0.000 1.078 106 I HN 0.039 nan 8.210 nan 0.000 0.421 107 S N 1.261 116.889 115.700 -0.121 0.000 2.370 107 S HA -0.225 4.245 4.470 0.000 0.000 0.226 107 S C 1.830 176.338 174.600 -0.154 0.000 1.033 107 S CA 1.882 60.001 58.200 -0.135 0.000 1.011 107 S CB -0.496 62.600 63.200 -0.173 0.000 0.852 107 S HN 0.460 nan 8.310 nan 0.000 0.457 108 N N 0.648 119.199 118.700 -0.249 0.000 2.166 108 N HA -0.084 4.656 4.740 0.000 0.000 0.186 108 N C 1.606 177.063 175.510 -0.088 0.000 1.019 108 N CA 1.778 54.698 53.050 -0.217 0.000 0.856 108 N CB -0.245 38.067 38.487 -0.291 0.000 0.993 108 N HN 0.292 nan 8.380 nan 0.000 0.426 109 T N 0.470 114.980 114.554 -0.073 0.000 2.732 109 T HA -0.075 4.275 4.350 0.000 0.000 0.261 109 T C 1.761 176.452 174.700 -0.015 0.000 1.040 109 T CA 0.874 62.947 62.100 -0.045 0.000 1.145 109 T CB -0.446 68.370 68.868 -0.086 0.000 0.866 109 T HN 0.151 nan 8.240 nan 0.000 0.427 110 L N 1.037 122.235 121.223 -0.041 0.000 1.989 110 L HA -0.029 4.311 4.340 0.000 0.000 0.211 110 L C 2.144 179.091 176.870 0.127 0.000 1.071 110 L CA 1.859 56.721 54.840 0.037 0.000 0.749 110 L CB -0.655 41.456 42.059 0.088 0.000 0.890 110 L HN 0.149 nan 8.230 nan 0.000 0.431 111 M N -0.866 118.772 119.600 0.064 0.000 2.476 111 M HA -0.121 4.359 4.480 0.000 0.000 0.262 111 M C 1.965 178.292 176.300 0.045 0.000 1.079 111 M CA 1.131 56.464 55.300 0.055 0.000 1.104 111 M CB -1.513 31.089 32.600 0.004 0.000 1.409 111 M HN 0.432 nan 8.290 nan 0.000 0.467 112 N N -0.824 117.905 118.700 0.048 0.000 2.142 112 N HA -0.209 4.531 4.740 0.000 0.000 0.186 112 N C 1.451 177.001 175.510 0.067 0.000 1.023 112 N CA 1.324 54.400 53.050 0.042 0.000 0.852 112 N CB -0.160 38.353 38.487 0.043 0.000 0.998 112 N HN 0.399 nan 8.380 nan 0.000 0.424 113 W N 1.465 122.733 121.300 -0.053 0.000 2.381 113 W HA 0.042 4.702 4.660 0.000 0.000 0.301 113 W C 1.610 178.082 176.519 -0.080 0.000 1.205 113 W CA 0.955 58.264 57.345 -0.060 0.000 1.285 113 W CB -0.171 29.252 29.460 -0.062 0.000 1.133 113 W HN -0.011 nan 8.180 nan 0.000 0.521 114 I N 0.172 120.841 120.570 0.165 0.000 2.202 114 I HA -0.300 3.870 4.170 0.000 0.000 0.242 114 I C 2.345 178.371 176.117 -0.152 0.000 1.091 114 I CA 1.803 63.099 61.300 -0.005 0.000 1.368 114 I CB -0.696 37.371 38.000 0.112 0.000 1.058 114 I HN -0.076 nan 8.210 nan 0.000 0.410 115 D N 0.601 120.948 120.400 -0.089 0.000 2.104 115 D HA -0.239 4.401 4.640 0.000 0.000 0.194 115 D C 2.152 178.361 176.300 -0.152 0.000 0.994 115 D CA 1.538 55.480 54.000 -0.095 0.000 0.830 115 D CB -0.024 40.744 40.800 -0.053 0.000 0.959 115 D HN 0.155 nan 8.370 nan 0.000 0.452 116 Q N -0.328 119.354 119.800 -0.197 0.000 2.291 116 Q HA -0.019 4.321 4.340 0.000 0.000 0.206 116 Q C 1.845 177.654 176.000 -0.319 0.000 0.976 116 Q CA 0.224 55.889 55.803 -0.229 0.000 0.875 116 Q CB -0.135 28.465 28.738 -0.231 0.000 0.927 116 Q HN 0.147 nan 8.270 nan 0.000 0.450 117 V N -1.248 118.369 119.914 -0.495 0.000 3.623 117 V HA 0.139 4.259 4.120 0.000 0.000 0.271 117 V C 0.972 176.875 176.094 -0.319 0.000 1.248 117 V CA 1.042 62.984 62.300 -0.597 0.000 1.156 117 V CB -0.227 30.876 31.823 -1.200 0.000 0.870 117 V HN 0.555 nan 8.190 nan 0.000 0.453 118 G N 0.357 109.029 108.800 -0.214 0.000 2.147 118 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 118 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 118 G C 0.314 175.157 174.900 -0.095 0.000 1.005 118 G CA 0.297 45.328 45.100 -0.115 0.000 0.713 118 G HN 1.206 nan 8.290 nan 0.000 0.515 119 A N 0.068 122.812 122.820 -0.127 0.000 2.498 119 A HA 0.653 4.973 4.320 0.000 0.000 0.239 119 A C 1.652 179.212 177.584 -0.040 0.000 1.068 119 A CA 1.210 53.198 52.037 -0.082 0.000 0.766 119 A CB 0.342 19.291 19.000 -0.086 0.000 1.003 119 A HN 1.627 nan 8.150 nan 0.000 0.497 120 S N 0.976 116.666 115.700 -0.016 0.000 2.441 120 S HA 0.159 4.629 4.470 0.000 0.000 0.224 120 S C 0.416 175.023 174.600 0.012 0.000 1.043 120 S CA 0.527 58.729 58.200 0.005 0.000 0.948 120 S CB 0.034 63.250 63.200 0.026 0.000 0.810 120 S HN 0.761 nan 8.310 nan 0.000 0.504 121 E N 0.172 120.373 120.200 0.002 0.000 2.308 121 E HA 0.515 4.865 4.350 0.000 0.000 0.275 121 E C -1.926 174.649 176.600 -0.042 0.000 0.890 121 E CA -0.625 55.776 56.400 0.002 0.000 0.754 121 E CB 2.064 31.793 29.700 0.049 0.000 1.207 121 E HN 0.135 nan 8.360 nan 0.000 0.426 122 I N 2.177 122.730 120.570 -0.029 0.000 2.354 122 I HA 0.209 4.379 4.170 0.000 0.000 0.292 122 I C -0.481 175.592 176.117 -0.072 0.000 0.989 122 I CA -0.696 60.580 61.300 -0.039 0.000 1.188 122 I CB 1.641 39.646 38.000 0.008 0.000 1.342 122 I HN 0.196 nan 8.210 nan 0.000 0.457 123 V N 7.411 127.248 119.914 -0.128 0.000 2.370 123 V HA 0.438 4.558 4.120 0.000 0.000 0.283 123 V C -0.019 176.015 176.094 -0.101 0.000 1.023 123 V CA -0.584 61.611 62.300 -0.174 0.000 0.857 123 V CB 1.162 32.820 31.823 -0.274 0.000 0.985 123 V HN 0.416 nan 8.190 nan 0.000 0.443 124 I N 5.778 126.311 120.570 -0.061 0.000 2.342 124 I HA 0.408 4.578 4.170 0.000 0.000 0.291 124 I C 0.202 176.318 176.117 -0.001 0.000 1.010 124 I CA 0.124 61.431 61.300 0.010 0.000 1.308 124 I CB 1.111 39.167 38.000 0.092 0.000 1.400 124 I HN 0.456 nan 8.210 nan 0.000 0.488 125 M N 7.012 126.617 119.600 0.008 0.000 2.180 125 M HA 0.504 4.984 4.480 0.000 0.000 0.350 125 M C -0.480 175.854 176.300 0.057 0.000 1.125 125 M CA -0.186 55.145 55.300 0.052 0.000 1.031 125 M CB 1.076 33.691 32.600 0.025 0.000 1.623 125 M HN 0.672 nan 8.290 nan 0.000 0.451 126 E N 1.252 121.504 120.200 0.087 0.000 2.437 126 E HA 0.777 5.127 4.350 0.000 0.000 0.280 126 E C -1.051 175.595 176.600 0.077 0.000 1.044 126 E CA -1.396 55.048 56.400 0.073 0.000 0.826 126 E CB 1.327 31.077 29.700 0.084 0.000 1.358 126 E HN 0.638 nan 8.360 nan 0.000 0.459 127 G N 0.241 109.076 108.800 0.058 0.000 2.470 127 G HA2 0.492 4.452 3.960 0.000 0.000 0.320 127 G HA3 0.492 4.452 3.960 0.000 0.000 0.320 127 G C -0.557 174.374 174.900 0.051 0.000 1.245 127 G CA -0.739 44.393 45.100 0.055 0.000 0.935 127 G HN 0.536 nan 8.290 nan 0.000 0.476 128 S N 3.041 118.775 115.700 0.056 0.000 2.499 128 S HA 0.600 5.070 4.470 0.000 0.000 0.279 128 S C -2.567 172.051 174.600 0.030 0.000 1.219 128 S CA -1.354 56.868 58.200 0.037 0.000 1.062 128 S CB 1.874 65.088 63.200 0.024 0.000 0.978 128 S HN 0.323 nan 8.310 nan 0.000 0.489 129 P HA 0.497 nan 4.420 nan 0.000 0.270 129 P C -0.685 176.624 177.300 0.016 0.000 1.223 129 P CA -0.164 62.947 63.100 0.018 0.000 0.785 129 P CB 0.568 32.277 31.700 0.015 0.000 0.923 130 A N 1.654 124.483 122.820 0.016 0.000 2.599 130 A HA 0.501 4.821 4.320 0.000 0.000 0.290 130 A C 0.133 177.724 177.584 0.012 0.000 1.101 130 A CA -0.357 51.689 52.037 0.016 0.000 0.674 130 A CB 0.795 19.811 19.000 0.025 0.000 1.277 130 A HN 0.387 nan 8.150 nan 0.000 0.419 131 N N -0.553 118.154 118.700 0.011 0.000 2.545 131 N HA 0.204 4.944 4.740 0.000 0.000 0.190 131 N C 0.825 176.339 175.510 0.007 0.000 1.043 131 N CA 1.343 54.398 53.050 0.008 0.000 0.879 131 N CB 0.527 39.018 38.487 0.007 0.000 1.210 131 N HN 0.880 nan 8.380 nan 0.000 0.437 135 E N -0.855 119.334 120.200 -0.018 0.000 2.583 135 E HA 0.059 4.409 4.350 0.000 0.000 0.204 135 E C -0.492 176.087 176.600 -0.035 0.000 0.860 135 E CA 0.088 56.473 56.400 -0.025 0.000 1.473 135 E CB 0.540 30.227 29.700 -0.021 0.000 1.469 135 E HN 0.488 nan 8.360 nan 0.000 0.788 136 E N 2.230 122.409 120.200 -0.035 0.000 2.159 136 E HA 0.034 4.384 4.350 0.000 0.000 0.272 136 E C -0.290 176.278 176.600 -0.054 0.000 1.138 136 E CA -0.043 56.328 56.400 -0.049 0.000 0.915 136 E CB 0.567 30.240 29.700 -0.045 0.000 1.028 136 E HN -0.038 nan 8.360 nan 0.000 0.423 137 R N 5.216 125.675 120.500 -0.069 0.000 2.246 137 R HA 0.316 4.656 4.340 0.000 0.000 0.332 137 R C -2.311 173.914 176.300 -0.125 0.000 0.974 137 R CA -2.315 53.743 56.100 -0.071 0.000 0.837 137 R CB 0.949 31.215 30.300 -0.057 0.000 1.145 137 R HN 0.542 nan 8.270 nan 0.000 0.467 138 P HA 0.097 nan 4.420 nan 0.000 0.279 138 P C -0.718 176.344 177.300 -0.397 0.000 1.239 138 P CA -0.357 62.532 63.100 -0.350 0.000 0.789 138 P CB 1.495 32.894 31.700 -0.502 0.000 0.933 139 V N 4.037 123.670 119.914 -0.469 0.000 2.427 139 V HA 0.373 4.493 4.120 0.000 0.000 0.286 139 V C -0.120 175.686 176.094 -0.480 0.000 1.034 139 V CA -0.217 61.859 62.300 -0.373 0.000 0.893 139 V CB 0.422 32.006 31.823 -0.398 0.000 0.982 139 V HN 0.388 nan 8.190 nan 0.000 0.452 140 F N 2.590 122.521 119.950 -0.032 0.000 2.538 140 F HA 0.818 5.345 4.527 0.000 0.000 0.325 140 F C 0.405 176.271 175.800 0.109 0.000 1.066 140 F CA -0.662 57.353 58.000 0.025 0.000 0.946 140 F CB 1.916 40.939 39.000 0.039 0.000 1.199 140 F HN 0.506 nan 8.300 nan 0.000 0.473 141 A N 1.564 124.599 122.820 0.358 0.000 2.342 141 A HA 0.721 5.041 4.320 0.000 0.000 0.323 141 A C -1.429 176.325 177.584 0.284 0.000 1.125 141 A CA -0.801 51.452 52.037 0.360 0.000 0.785 141 A CB 1.553 20.824 19.000 0.452 0.000 1.221 141 A HN 0.727 nan 8.150 nan 0.000 0.463 142 V N 1.664 121.712 119.914 0.223 0.000 2.459 142 V HA 0.932 5.052 4.120 0.000 0.000 0.295 142 V C -0.088 176.100 176.094 0.157 0.000 1.029 142 V CA 0.596 62.992 62.300 0.160 0.000 0.874 142 V CB 0.889 32.776 31.823 0.106 0.000 0.985 142 V HN 2.386 nan 8.190 nan 0.000 0.438 143 A N 4.422 127.323 122.820 0.134 0.000 2.481 143 A HA 0.550 4.870 4.320 0.000 0.000 0.295 143 A C -0.888 176.739 177.584 0.071 0.000 0.986 143 A CA -0.741 51.365 52.037 0.116 0.000 0.617 143 A CB 0.627 19.743 19.000 0.193 0.000 1.364 143 A HN 0.826 nan 8.150 nan 0.000 0.452 144 E N 0.495 120.714 120.200 0.032 0.000 2.314 144 E HA 0.281 4.631 4.350 0.000 0.000 0.262 144 E C 0.408 177.009 176.600 0.001 0.000 1.093 144 E CA -0.670 55.739 56.400 0.015 0.000 0.908 144 E CB 0.872 30.574 29.700 0.003 0.000 1.091 144 E HN 0.576 nan 8.360 nan 0.000 0.425 145 K N 0.968 121.371 120.400 0.004 0.000 2.020 145 K HA -0.167 4.153 4.320 0.000 0.000 0.212 145 K C -0.932 175.655 176.600 -0.022 0.000 1.050 145 K CA 1.511 57.799 56.287 0.002 0.000 0.929 145 K CB -1.169 31.335 32.500 0.006 0.000 0.714 145 K HN 0.374 nan 8.250 nan 0.000 0.443 146 P HA -0.185 nan 4.420 nan 0.000 0.213 146 P C 1.100 178.326 177.300 -0.122 0.000 1.170 146 P CA 1.368 64.430 63.100 -0.063 0.000 0.898 146 P CB -0.105 31.561 31.700 -0.057 0.000 0.787 147 K N -0.427 119.873 120.400 -0.168 0.000 2.218 147 K HA -0.111 4.209 4.320 0.000 0.000 0.205 147 K C 2.208 178.557 176.600 -0.419 0.000 1.046 147 K CA 0.976 57.048 56.287 -0.359 0.000 0.933 147 K CB -0.760 31.547 32.500 -0.322 0.000 0.728 147 K HN 0.257 nan 8.250 nan 0.000 0.454 148 L N 0.805 121.952 121.223 -0.126 0.000 2.217 148 L HA -0.188 4.152 4.340 0.000 0.000 0.211 148 L C 1.672 178.578 176.870 0.060 0.000 1.107 148 L CA 0.964 55.831 54.840 0.046 0.000 0.783 148 L CB -0.292 41.822 42.059 0.092 0.000 0.919 148 L HN 0.116 nan 8.230 nan 0.000 0.442 149 D N 0.161 120.555 120.400 -0.009 0.000 2.120 149 D HA -0.129 4.511 4.640 0.000 0.000 0.202 149 D C 2.067 178.371 176.300 0.006 0.000 0.972 149 D CA 0.946 54.952 54.000 0.010 0.000 0.837 149 D CB -0.101 40.693 40.800 -0.009 0.000 0.989 149 D HN 0.239 nan 8.370 nan 0.000 0.469 150 K N 0.186 120.544 120.400 -0.071 0.000 2.113 150 K HA -0.127 4.193 4.320 0.000 0.000 0.208 150 K C 1.975 178.620 176.600 0.074 0.000 1.047 150 K CA 0.870 57.117 56.287 -0.068 0.000 0.928 150 K CB -0.216 32.173 32.500 -0.185 0.000 0.716 150 K HN 0.087 nan 8.250 nan 0.000 0.446 151 F N 1.635 121.601 119.950 0.026 0.000 2.325 151 F HA -0.032 4.495 4.527 0.000 0.000 0.299 151 F C 2.229 178.034 175.800 0.009 0.000 1.090 151 F CA 0.669 58.689 58.000 0.034 0.000 1.392 151 F CB -0.433 38.627 39.000 0.100 0.000 1.053 151 F HN -0.042 nan 8.300 nan 0.000 0.521 152 K N 0.299 120.819 120.400 0.199 0.000 2.103 152 K HA -0.154 4.166 4.320 0.000 0.000 0.204 152 K C 2.036 178.674 176.600 0.062 0.000 1.052 152 K CA 0.947 57.298 56.287 0.108 0.000 0.945 152 K CB 0.103 32.655 32.500 0.086 0.000 0.722 152 K HN -0.052 nan 8.250 nan 0.000 0.443 153 K N 0.437 120.874 120.400 0.061 0.000 2.020 153 K HA -0.132 4.188 4.320 0.000 0.000 0.212 153 K C 1.698 178.315 176.600 0.028 0.000 1.050 153 K CA 1.708 58.017 56.287 0.036 0.000 0.929 153 K CB -0.304 32.214 32.500 0.031 0.000 0.714 153 K HN 0.184 nan 8.250 nan 0.000 0.443 154 A N -0.455 122.396 122.820 0.051 0.000 2.264 154 A HA 0.193 4.513 4.320 0.000 0.000 0.207 154 A C 1.432 178.995 177.584 -0.036 0.000 1.196 154 A CA 1.087 53.131 52.037 0.012 0.000 0.778 154 A CB -0.857 18.163 19.000 0.033 0.000 0.779 154 A HN 0.463 nan 8.150 nan 0.000 0.483 155 G N -1.123 107.663 108.800 -0.024 0.000 2.176 155 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 155 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 155 G C 0.164 174.996 174.900 -0.112 0.000 0.979 155 G CA 0.195 45.257 45.100 -0.064 0.000 0.641 155 G HN 0.513 nan 8.290 nan 0.000 0.530 156 I N 2.378 122.883 120.570 -0.108 0.000 2.379 156 I HA 0.230 4.400 4.170 0.000 0.000 0.290 156 I C 0.971 177.079 176.117 -0.014 0.000 1.063 156 I CA -0.347 60.854 61.300 -0.165 0.000 1.351 156 I CB 0.672 38.502 38.000 -0.282 0.000 1.410 156 I HN 0.406 nan 8.210 nan 0.000 0.505 157 Q N 7.549 127.326 119.800 -0.039 0.000 2.221 157 Q HA 0.513 4.853 4.340 0.000 0.000 0.242 157 Q C -2.605 173.583 176.000 0.314 0.000 0.940 157 Q CA -2.193 53.693 55.803 0.138 0.000 0.896 157 Q CB 0.203 29.032 28.738 0.152 0.000 1.226 157 Q HN 0.314 nan 8.270 nan 0.000 0.463 158 P HA -0.005 nan 4.420 nan 0.000 0.268 158 P C -0.932 176.515 177.300 0.244 0.000 1.204 158 P CA 0.227 63.476 63.100 0.248 0.000 0.768 158 P CB 0.487 32.282 31.700 0.158 0.000 0.842 159 A N 2.589 125.513 122.820 0.174 0.000 2.445 159 A HA 0.104 4.424 4.320 0.000 0.000 0.242 159 A C 0.498 178.026 177.584 -0.093 0.000 1.075 159 A CA 0.058 52.078 52.037 -0.028 0.000 0.777 159 A CB -0.195 18.818 19.000 0.023 0.000 1.013 159 A HN 0.493 nan 8.150 nan 0.000 0.493 160 D N 1.250 121.509 120.400 -0.235 0.000 2.522 160 D HA 0.373 5.013 4.640 0.000 0.000 0.218 160 D C -0.587 175.649 176.300 -0.107 0.000 1.149 160 D CA 0.477 54.388 54.000 -0.150 0.000 0.981 160 D CB -0.025 40.656 40.800 -0.197 0.000 1.041 160 D HN 0.461 nan 8.370 nan 0.000 0.518 161 S N 1.347 117.014 115.700 -0.056 0.000 2.548 161 S HA 0.533 5.003 4.470 0.000 0.000 0.278 161 S C 0.367 174.960 174.600 -0.012 0.000 1.150 161 S CA -0.142 58.036 58.200 -0.036 0.000 0.907 161 S CB 1.214 64.392 63.200 -0.037 0.000 1.108 161 S HN 0.191 nan 8.310 nan 0.000 0.459 162 A N 3.872 126.687 122.820 -0.009 0.000 1.975 162 A HA 0.438 4.758 4.320 0.000 0.000 0.215 162 A C 0.907 178.494 177.584 0.005 0.000 1.170 162 A CA 1.019 53.056 52.037 -0.001 0.000 0.656 162 A CB -0.611 18.387 19.000 -0.002 0.000 0.821 162 A HN 1.287 nan 8.150 nan 0.000 0.449 163 I N -3.947 116.625 120.570 0.004 0.000 2.934 163 I HA 0.654 4.824 4.170 0.000 0.000 0.306 163 I C -1.577 174.547 176.117 0.012 0.000 1.110 163 I CA -1.248 60.057 61.300 0.009 0.000 1.019 163 I CB 2.131 40.135 38.000 0.007 0.000 1.227 163 I HN -0.183 nan 8.210 nan 0.000 0.434 164 I N 3.812 124.393 120.570 0.018 0.000 2.410 164 I HA 0.682 4.852 4.170 0.000 0.000 0.286 164 I C 0.473 176.602 176.117 0.020 0.000 1.009 164 I CA -0.346 60.968 61.300 0.022 0.000 1.111 164 I CB 0.870 38.889 38.000 0.032 0.000 1.262 164 I HN 0.965 nan 8.210 nan 0.000 0.443 165 A N 4.193 127.023 122.820 0.017 0.000 3.158 165 A HA 0.994 5.314 4.320 0.000 0.000 0.217 165 A C 0.626 178.217 177.584 0.012 0.000 1.469 165 A CA -0.075 51.969 52.037 0.012 0.000 0.885 165 A CB 0.081 19.086 19.000 0.008 0.000 1.662 165 A HN 1.210 nan 8.150 nan 0.000 0.512 166 G N -2.093 106.709 108.800 0.003 0.000 2.697 166 G HA2 -0.150 3.810 3.960 0.000 0.000 0.240 166 G HA3 -0.150 3.810 3.960 0.000 0.000 0.240 166 G C 0.689 175.561 174.900 -0.046 0.000 1.346 166 G CA 0.251 45.345 45.100 -0.009 0.000 0.887 166 G HN 0.720 nan 8.290 nan 0.000 0.569 167 M N 0.955 120.489 119.600 -0.110 0.000 2.229 167 M HA -0.051 4.429 4.480 0.000 0.000 0.264 167 M C 2.845 179.077 176.300 -0.113 0.000 1.063 167 M CA 2.339 57.490 55.300 -0.248 0.000 1.114 167 M CB -1.687 30.461 32.600 -0.753 0.000 1.387 167 M HN 0.904 nan 8.290 nan 0.000 0.420 168 G N 0.199 109.002 108.800 0.006 0.000 2.476 168 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 168 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 168 G C 1.546 176.466 174.900 0.034 0.000 1.164 168 G CA 1.217 46.356 45.100 0.065 0.000 0.768 168 G HN 0.535 nan 8.290 nan 0.000 0.560 169 G N 0.793 109.604 108.800 0.018 0.000 2.421 169 G HA2 0.050 4.010 3.960 0.000 0.000 0.216 169 G HA3 0.050 4.010 3.960 0.000 0.000 0.216 169 G C 1.829 176.735 174.900 0.011 0.000 1.171 169 G CA 1.390 46.501 45.100 0.018 0.000 0.775 169 G HN 0.628 nan 8.290 nan 0.000 0.543 170 G N 0.975 109.769 108.800 -0.011 0.000 2.476 170 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 170 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 170 G C 1.783 176.659 174.900 -0.039 0.000 1.164 170 G CA 0.994 46.076 45.100 -0.030 0.000 0.768 170 G HN 0.455 nan 8.290 nan 0.000 0.560 171 I N -0.167 120.391 120.570 -0.020 0.000 2.277 171 I HA -0.039 4.131 4.170 0.000 0.000 0.243 171 I C 2.515 178.642 176.117 0.016 0.000 1.094 171 I CA 0.113 61.416 61.300 0.006 0.000 1.393 171 I CB -0.165 37.873 38.000 0.063 0.000 1.078 171 I HN 0.038 nan 8.210 nan 0.000 0.417 172 L N 0.843 122.082 121.223 0.026 0.000 2.013 172 L HA -0.261 4.079 4.340 0.000 0.000 0.212 172 L C 2.275 179.157 176.870 0.021 0.000 1.073 172 L CA 1.800 56.656 54.840 0.027 0.000 0.753 172 L CB -1.701 40.378 42.059 0.033 0.000 0.890 172 L HN 0.299 nan 8.230 nan 0.000 0.432 173 N N -0.303 118.409 118.700 0.020 0.000 2.036 173 N HA -0.197 4.543 4.740 0.000 0.000 0.195 173 N C 1.714 177.233 175.510 0.015 0.000 1.037 173 N CA 1.210 54.275 53.050 0.026 0.000 0.855 173 N CB -0.184 38.330 38.487 0.045 0.000 1.033 173 N HN 0.360 nan 8.380 nan 0.000 0.423 174 E N 0.639 120.832 120.200 -0.012 0.000 2.086 174 E HA -0.180 4.170 4.350 0.000 0.000 0.200 174 E C 2.256 178.852 176.600 -0.006 0.000 1.012 174 E CA 0.814 57.197 56.400 -0.028 0.000 0.812 174 E CB -0.602 29.061 29.700 -0.062 0.000 0.743 174 E HN 0.388 nan 8.360 nan 0.000 0.453 175 C N 0.395 119.697 119.300 0.003 0.000 2.429 175 C HA -0.140 4.320 4.460 0.000 0.000 0.277 175 C C 2.760 177.756 174.990 0.010 0.000 1.262 175 C CA 0.227 59.249 59.018 0.008 0.000 1.733 175 C CB -1.036 26.712 27.740 0.014 0.000 2.010 175 C HN 0.315 nan 8.230 nan 0.000 0.483 176 L N 0.556 121.788 121.223 0.014 0.000 1.989 176 L HA -0.121 4.219 4.340 0.000 0.000 0.211 176 L C 2.597 179.476 176.870 0.015 0.000 1.071 176 L CA 1.779 56.629 54.840 0.016 0.000 0.749 176 L CB -1.278 40.793 42.059 0.020 0.000 0.890 176 L HN 0.166 nan 8.230 nan 0.000 0.431 177 V N -0.623 119.301 119.914 0.017 0.000 2.343 177 V HA -0.256 3.864 4.120 0.000 0.000 0.247 177 V C 2.519 178.620 176.094 0.012 0.000 1.051 177 V CA 1.560 63.871 62.300 0.019 0.000 1.036 177 V CB -0.592 31.248 31.823 0.028 0.000 0.654 177 V HN 0.417 nan 8.190 nan 0.000 0.451 178 R N -0.063 120.441 120.500 0.007 0.000 2.280 178 R HA 0.003 4.343 4.340 0.000 0.000 0.207 178 R C 0.711 177.011 176.300 0.000 0.000 1.043 178 R CA 0.234 56.335 56.100 0.002 0.000 1.006 178 R CB -0.145 30.152 30.300 -0.004 0.000 0.885 178 R HN 0.445 nan 8.270 nan 0.000 0.467 179 K N 0.185 120.587 120.400 0.003 0.000 3.117 179 K HA -0.180 4.140 4.320 0.000 0.000 0.269 179 K C -0.699 175.901 176.600 0.000 0.000 1.098 179 K CA 0.593 56.881 56.287 0.002 0.000 0.785 179 K CB -1.667 30.834 32.500 0.001 0.000 1.242 179 K HN 0.228 nan 8.250 nan 0.000 0.491 180 I N 0.600 121.170 120.570 0.000 0.000 2.488 180 I HA 0.082 4.252 4.170 0.000 0.000 0.299 180 I C 0.995 177.116 176.117 0.006 0.000 0.984 180 I CA -0.510 60.790 61.300 0.000 0.000 1.250 180 I CB 1.566 39.564 38.000 -0.004 0.000 1.389 180 I HN -0.087 nan 8.210 nan 0.000 0.488 181 T N 4.201 118.760 114.554 0.009 0.000 2.769 181 T HA 0.384 4.734 4.350 0.000 0.000 0.293 181 T C 0.234 174.946 174.700 0.019 0.000 0.931 181 T CA -0.348 61.762 62.100 0.015 0.000 1.139 181 T CB 0.248 69.129 68.868 0.023 0.000 0.881 181 T HN 0.822 nan 8.240 nan 0.000 0.532 182 G N 3.892 112.704 108.800 0.020 0.000 2.566 182 G HA2 0.693 4.653 3.960 0.000 0.000 0.311 182 G HA3 0.693 4.653 3.960 0.000 0.000 0.311 182 G C -1.060 173.856 174.900 0.027 0.000 1.322 182 G CA -0.743 44.368 45.100 0.020 0.000 0.969 182 G HN 0.643 nan 8.290 nan 0.000 0.490 183 L N -0.757 120.474 121.223 0.013 0.000 2.510 183 L HA 0.956 5.296 4.340 0.000 0.000 0.252 183 L C -0.924 175.908 176.870 -0.062 0.000 1.091 183 L CA -1.204 53.648 54.840 0.020 0.000 0.888 183 L CB 1.072 43.191 42.059 0.100 0.000 1.507 183 L HN 0.656 nan 8.230 nan 0.000 0.407 184 S N -0.159 115.510 115.700 -0.053 0.000 2.541 184 S HA 0.832 5.302 4.470 0.000 0.000 0.280 184 S C -1.662 172.920 174.600 -0.029 0.000 1.112 184 S CA -0.290 57.867 58.200 -0.071 0.000 0.925 184 S CB 1.115 64.339 63.200 0.040 0.000 1.067 184 S HN 0.380 nan 8.310 nan 0.000 0.479 185 F N 3.564 123.548 119.950 0.056 0.000 2.420 185 F HA 0.651 5.178 4.527 -0.000 0.000 0.342 185 F C -0.069 175.759 175.800 0.046 0.000 1.113 185 F CA -1.261 56.749 58.000 0.016 0.000 1.059 185 F CB 1.181 40.159 39.000 -0.037 0.000 1.128 185 F HN 0.392 nan 8.300 nan 0.000 0.475 186 I N 1.494 122.233 120.570 0.282 0.000 2.569 186 I HA 0.551 4.721 4.170 0.000 0.000 0.296 186 I C -0.067 176.175 176.117 0.208 0.000 1.028 186 I CA -0.387 61.038 61.300 0.209 0.000 1.082 186 I CB 2.313 40.425 38.000 0.186 0.000 1.264 186 I HN 0.449 nan 8.210 nan 0.000 0.429 187 T N 5.578 120.218 114.554 0.143 0.000 2.916 187 T HA 0.558 4.908 4.350 0.000 0.000 0.298 187 T C -2.830 171.932 174.700 0.103 0.000 1.031 187 T CA -1.768 60.398 62.100 0.110 0.000 0.993 187 T CB 1.628 70.505 68.868 0.015 0.000 1.045 187 T HN 0.205 nan 8.240 nan 0.000 0.454 188 P HA 0.305 nan 4.420 nan 0.000 0.268 188 P C -0.762 176.564 177.300 0.042 0.000 1.205 188 P CA 0.004 63.153 63.100 0.082 0.000 0.771 188 P CB 0.616 32.372 31.700 0.094 0.000 0.858 189 T N 0.732 115.304 114.554 0.030 0.000 2.933 189 T HA 0.390 4.740 4.350 0.000 0.000 0.305 189 T C -0.861 173.846 174.700 0.012 0.000 1.092 189 T CA -0.566 61.543 62.100 0.015 0.000 1.008 189 T CB 0.799 69.674 68.868 0.012 0.000 1.102 189 T HN 0.211 nan 8.240 nan 0.000 0.469 190 S N 2.784 118.487 115.700 0.005 0.000 2.499 190 S HA 0.354 4.824 4.470 0.000 0.000 0.275 190 S C 1.546 176.149 174.600 0.004 0.000 1.257 190 S CA -0.551 57.652 58.200 0.004 0.000 1.050 190 S CB 0.303 63.503 63.200 -0.000 0.000 0.937 190 S HN 0.579 nan 8.310 nan 0.000 0.490 191 V N 4.047 123.965 119.914 0.006 0.000 2.323 191 V HA -0.031 4.089 4.120 0.000 0.000 0.244 191 V C 1.318 177.416 176.094 0.006 0.000 1.041 191 V CA 1.697 64.002 62.300 0.008 0.000 1.025 191 V CB -0.861 30.969 31.823 0.011 0.000 0.656 191 V HN 0.788 nan 8.190 nan 0.000 0.451 192 D N -0.602 119.801 120.400 0.005 0.000 2.340 192 D HA 0.355 4.995 4.640 0.000 0.000 0.217 192 D C 0.166 176.467 176.300 0.002 0.000 1.081 192 D CA 0.198 54.201 54.000 0.004 0.000 0.842 192 D CB 0.695 41.498 40.800 0.005 0.000 0.934 192 D HN 0.440 nan 8.370 nan 0.000 0.511 193 I N 0.299 120.868 120.570 -0.001 0.000 2.646 193 I HA 0.371 4.541 4.170 0.000 0.000 0.299 193 I C -2.431 173.683 176.117 -0.006 0.000 1.036 193 I CA -2.920 58.377 61.300 -0.004 0.000 1.074 193 I CB 1.905 39.902 38.000 -0.005 0.000 1.258 193 I HN -0.305 nan 8.210 nan 0.000 0.430 194 P HA 0.033 nan 4.420 nan 0.000 0.263 194 P C -1.237 176.053 177.300 -0.018 0.000 1.175 194 P CA 0.416 63.508 63.100 -0.013 0.000 0.761 194 P CB 0.302 31.994 31.700 -0.014 0.000 0.794 195 D N 3.372 123.758 120.400 -0.023 0.000 2.772 195 D HA 0.202 4.842 4.640 0.000 0.000 0.326 195 D C -1.815 174.459 176.300 -0.043 0.000 1.207 195 D CA -1.886 52.097 54.000 -0.028 0.000 0.777 195 D CB 0.156 40.944 40.800 -0.019 0.000 1.169 195 D HN 0.019 nan 8.370 nan 0.000 0.506 196 P HA -0.077 nan 4.420 nan 0.000 0.216 196 P C 1.568 178.813 177.300 -0.092 0.000 1.150 196 P CA 1.162 64.213 63.100 -0.081 0.000 0.843 196 P CB 0.250 31.903 31.700 -0.078 0.000 0.787 197 G N 0.445 109.202 108.800 -0.071 0.000 2.513 197 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 197 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 197 G C 1.702 176.557 174.900 -0.075 0.000 1.160 197 G CA 1.304 46.361 45.100 -0.071 0.000 0.767 197 G HN 0.368 nan 8.290 nan 0.000 0.571 198 A N 0.105 122.890 122.820 -0.060 0.000 1.884 198 A HA -0.090 4.230 4.320 0.000 0.000 0.219 198 A C 2.639 180.182 177.584 -0.068 0.000 1.197 198 A CA 2.433 54.440 52.037 -0.050 0.000 0.637 198 A CB -0.928 18.054 19.000 -0.030 0.000 0.827 198 A HN 0.401 nan 8.150 nan 0.000 0.450 199 V N -0.496 119.363 119.914 -0.091 0.000 2.407 199 V HA -0.226 3.894 4.120 0.000 0.000 0.248 199 V C 2.477 178.477 176.094 -0.158 0.000 1.055 199 V CA 1.913 64.138 62.300 -0.124 0.000 1.049 199 V CB -0.814 30.905 31.823 -0.173 0.000 0.662 199 V HN 0.577 nan 8.190 nan 0.000 0.455 200 L N 0.105 121.230 121.223 -0.164 0.000 2.056 200 L HA -0.099 4.241 4.340 0.000 0.000 0.207 200 L C 2.553 179.350 176.870 -0.121 0.000 1.078 200 L CA 2.045 56.791 54.840 -0.158 0.000 0.749 200 L CB -0.735 41.242 42.059 -0.136 0.000 0.901 200 L HN 0.270 nan 8.230 nan 0.000 0.433 201 S N -0.190 115.441 115.700 -0.114 0.000 2.359 201 S HA -0.227 4.243 4.470 0.000 0.000 0.223 201 S C 1.936 176.447 174.600 -0.148 0.000 1.039 201 S CA 1.996 60.118 58.200 -0.129 0.000 1.042 201 S CB -0.525 62.604 63.200 -0.119 0.000 0.915 201 S HN 0.402 nan 8.310 nan 0.000 0.439 202 I N 1.433 121.938 120.570 -0.109 0.000 2.179 202 I HA -0.151 4.019 4.170 0.000 0.000 0.242 202 I C 1.926 178.009 176.117 -0.057 0.000 1.088 202 I CA 1.018 62.270 61.300 -0.078 0.000 1.357 202 I CB -0.320 37.681 38.000 0.002 0.000 1.051 202 I HN 0.235 nan 8.210 nan 0.000 0.409 203 I N 0.261 120.802 120.570 -0.048 0.000 2.286 203 I HA -0.240 3.930 4.170 0.000 0.000 0.248 203 I C 2.415 178.523 176.117 -0.016 0.000 1.115 203 I CA 1.409 62.707 61.300 -0.003 0.000 1.392 203 I CB -1.399 36.597 38.000 -0.007 0.000 1.065 203 I HN 0.380 nan 8.210 nan 0.000 0.418 204 E N 1.152 121.312 120.200 -0.066 0.000 2.023 204 E HA -0.239 4.111 4.350 0.000 0.000 0.196 204 E C 2.344 178.883 176.600 -0.102 0.000 1.003 204 E CA 1.670 58.024 56.400 -0.077 0.000 0.809 204 E CB -0.201 29.435 29.700 -0.106 0.000 0.755 204 E HN 0.479 nan 8.360 nan 0.000 0.449 205 A N 1.150 123.848 122.820 -0.203 0.000 1.892 205 A HA -0.228 4.092 4.320 0.000 0.000 0.218 205 A C 2.219 179.710 177.584 -0.154 0.000 1.188 205 A CA 1.496 53.311 52.037 -0.370 0.000 0.631 205 A CB -0.735 17.781 19.000 -0.808 0.000 0.822 205 A HN 0.169 nan 8.150 nan 0.000 0.447 206 I N -0.175 120.427 120.570 0.054 0.000 2.142 206 I HA -0.271 3.899 4.170 0.000 0.000 0.240 206 I C 2.344 178.615 176.117 0.257 0.000 1.078 206 I CA 1.294 62.791 61.300 0.328 0.000 1.343 206 I CB -0.383 37.775 38.000 0.263 0.000 1.046 206 I HN 0.310 nan 8.210 nan 0.000 0.405 207 N N 0.788 119.563 118.700 0.125 0.000 2.061 207 N HA -0.261 4.479 4.740 0.000 0.000 0.193 207 N C 1.774 177.334 175.510 0.082 0.000 1.030 207 N CA 1.518 54.627 53.050 0.098 0.000 0.856 207 N CB -0.264 38.254 38.487 0.052 0.000 1.023 207 N HN 0.357 nan 8.380 nan 0.000 0.424 208 K N 0.618 121.041 120.400 0.037 0.000 1.967 208 K HA 0.001 4.321 4.320 0.000 0.000 0.212 208 K C 1.971 178.581 176.600 0.017 0.000 1.044 208 K CA 1.449 57.742 56.287 0.009 0.000 0.942 208 K CB -0.302 32.176 32.500 -0.036 0.000 0.726 208 K HN 0.065 nan 8.250 nan 0.000 0.440 209 A N -0.380 122.447 122.820 0.011 0.000 2.024 209 A HA -0.148 4.172 4.320 0.000 0.000 0.220 209 A C 1.357 178.724 177.584 -0.362 0.000 1.164 209 A CA 1.451 53.426 52.037 -0.104 0.000 0.643 209 A CB -0.503 18.505 19.000 0.013 0.000 0.806 209 A HN 0.568 nan 8.150 nan 0.000 0.451 210 Y N -2.244 118.147 120.300 0.151 0.000 2.500 210 Y HA 0.245 4.795 4.550 0.000 0.000 0.246 210 Y C 0.863 176.812 175.900 0.082 0.000 1.146 210 Y CA -0.097 58.076 58.100 0.121 0.000 1.230 210 Y CB -0.019 38.517 38.460 0.127 0.000 1.214 210 Y HN 0.533 nan 8.280 nan 0.000 0.526 211 N N 0.513 119.308 118.700 0.157 0.000 2.776 211 N HA -0.190 4.550 4.740 0.000 0.000 0.250 211 N C -0.538 175.038 175.510 0.109 0.000 1.112 211 N CA -0.147 52.965 53.050 0.103 0.000 0.733 211 N CB -0.983 37.552 38.487 0.080 0.000 1.097 211 N HN 0.206 nan 8.380 nan 0.000 0.558 212 L N -0.070 121.232 121.223 0.132 0.000 2.540 212 L HA 0.307 4.647 4.340 0.000 0.000 0.215 212 L C 0.634 177.548 176.870 0.074 0.000 1.204 212 L CA 0.005 54.905 54.840 0.099 0.000 0.841 212 L CB 0.211 42.332 42.059 0.103 0.000 1.420 212 L HN 0.018 nan 8.230 nan 0.000 0.519 213 K N 0.887 121.322 120.400 0.058 0.000 2.920 213 K HA 0.459 4.779 4.320 0.000 0.000 0.175 213 K C -1.179 175.449 176.600 0.046 0.000 1.099 213 K CA 0.151 56.467 56.287 0.047 0.000 0.939 213 K CB 0.480 33.002 32.500 0.036 0.000 1.148 213 K HN 0.301 nan 8.250 nan 0.000 0.613 214 I N 2.191 122.799 120.570 0.063 0.000 2.337 214 I HA 0.105 4.275 4.170 0.000 0.000 0.291 214 I C 1.276 177.452 176.117 0.098 0.000 1.046 214 I CA -0.266 61.083 61.300 0.081 0.000 1.324 214 I CB 1.197 39.269 38.000 0.121 0.000 1.409 214 I HN 0.382 nan 8.210 nan 0.000 0.494 215 K N 2.674 123.125 120.400 0.085 0.000 2.148 215 K HA -0.141 4.179 4.320 0.000 0.000 0.204 215 K C 1.456 178.122 176.600 0.110 0.000 1.050 215 K CA 1.573 57.905 56.287 0.076 0.000 0.942 215 K CB -0.054 32.471 32.500 0.042 0.000 0.724 215 K HN 0.978 nan 8.250 nan 0.000 0.446 216 T N -0.805 113.876 114.554 0.212 0.000 8.413 216 T HA -0.203 4.147 4.350 0.000 0.000 0.334 216 T C -0.377 174.374 174.700 0.085 0.000 1.928 216 T CA 1.496 63.677 62.100 0.135 0.000 2.815 216 T CB -2.006 66.881 68.868 0.031 0.000 2.611 216 T HN 0.236 nan 8.240 nan 0.000 1.239 217 D N 2.846 123.305 120.400 0.098 0.000 2.312 217 D HA 0.420 5.060 4.640 0.000 0.000 0.252 217 D C 1.021 177.366 176.300 0.075 0.000 1.150 217 D CA -0.063 53.972 54.000 0.058 0.000 0.870 217 D CB 1.099 41.923 40.800 0.041 0.000 1.153 217 D HN 0.335 nan 8.370 nan 0.000 0.457 218 L N 1.736 122.986 121.223 0.045 0.000 3.730 218 L HA -0.231 4.109 4.340 0.000 0.000 0.410 218 L C 1.109 178.026 176.870 0.079 0.000 1.234 218 L CA 0.473 55.341 54.840 0.046 0.000 0.911 218 L CB -2.575 39.510 42.059 0.044 0.000 1.942 218 L HN 0.598 nan 8.230 nan 0.000 0.860 219 L N -0.772 120.475 121.223 0.040 0.000 2.068 219 L HA -0.100 4.240 4.340 0.000 0.000 0.204 219 L C 2.301 179.126 176.870 -0.074 0.000 1.076 219 L CA 1.487 56.296 54.840 -0.051 0.000 0.753 219 L CB 0.270 42.156 42.059 -0.289 0.000 0.910 219 L HN 0.312 nan 8.230 nan 0.000 0.439 220 E N 0.341 120.502 120.200 -0.065 0.000 2.169 220 E HA -0.277 4.073 4.350 0.000 0.000 0.202 220 E C 2.018 178.601 176.600 -0.029 0.000 1.016 220 E CA 2.103 58.471 56.400 -0.054 0.000 0.817 220 E CB -0.010 29.667 29.700 -0.039 0.000 0.736 220 E HN 0.708 nan 8.360 nan 0.000 0.462 221 E N -0.370 119.826 120.200 -0.006 0.000 2.201 221 E HA -0.057 4.293 4.350 0.000 0.000 0.193 221 E C 1.991 178.599 176.600 0.013 0.000 0.957 221 E CA 0.279 56.680 56.400 0.001 0.000 0.858 221 E CB -0.533 29.170 29.700 0.004 0.000 0.816 221 E HN 0.317 nan 8.360 nan 0.000 0.475 222 Q N 1.075 120.898 119.800 0.039 0.000 2.045 222 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 222 Q C 2.444 178.474 176.000 0.050 0.000 0.991 222 Q CA 2.268 58.111 55.803 0.066 0.000 0.851 222 Q CB -0.143 28.692 28.738 0.162 0.000 0.911 222 Q HN 0.137 nan 8.270 nan 0.000 0.418 223 V N 1.130 121.060 119.914 0.027 0.000 2.287 223 V HA -0.298 3.821 4.120 0.000 0.000 0.248 223 V C 2.165 178.251 176.094 -0.013 0.000 1.053 223 V CA 1.908 64.201 62.300 -0.011 0.000 1.027 223 V CB -0.519 31.252 31.823 -0.086 0.000 0.646 223 V HN 0.330 nan 8.190 nan 0.000 0.447 224 K N -0.060 120.330 120.400 -0.016 0.000 2.074 224 K HA -0.222 4.098 4.320 0.000 0.000 0.209 224 K C 2.302 178.897 176.600 -0.009 0.000 1.048 224 K CA 1.618 57.897 56.287 -0.014 0.000 0.926 224 K CB -0.445 32.047 32.500 -0.013 0.000 0.713 224 K HN 0.503 nan 8.250 nan 0.000 0.444 225 A N 1.426 124.243 122.820 -0.004 0.000 1.858 225 A HA -0.162 4.158 4.320 0.000 0.000 0.216 225 A C 2.138 179.716 177.584 -0.009 0.000 1.190 225 A CA 1.298 53.331 52.037 -0.006 0.000 0.617 225 A CB -0.775 18.223 19.000 -0.003 0.000 0.827 225 A HN 0.197 nan 8.150 nan 0.000 0.443 226 L N -0.171 121.049 121.223 -0.004 0.000 2.129 226 L HA -0.249 4.091 4.340 0.000 0.000 0.212 226 L C 2.462 179.325 176.870 -0.011 0.000 1.087 226 L CA 1.908 56.743 54.840 -0.008 0.000 0.757 226 L CB -0.401 41.658 42.059 0.001 0.000 0.896 226 L HN 0.589 nan 8.230 nan 0.000 0.434 227 D N -0.600 119.793 120.400 -0.010 0.000 2.162 227 D HA -0.165 4.475 4.640 0.000 0.000 0.203 227 D C 1.803 178.098 176.300 -0.008 0.000 0.967 227 D CA 0.685 54.678 54.000 -0.011 0.000 0.840 227 D CB 0.270 41.062 40.800 -0.013 0.000 0.972 227 D HN 0.242 nan 8.370 nan 0.000 0.482 228 E N 1.180 121.376 120.200 -0.008 0.000 2.048 228 E HA -0.239 4.111 4.350 0.000 0.000 0.202 228 E C 2.248 178.845 176.600 -0.005 0.000 1.021 228 E CA 1.151 57.547 56.400 -0.006 0.000 0.825 228 E CB -0.600 29.094 29.700 -0.009 0.000 0.756 228 E HN 0.575 nan 8.360 nan 0.000 0.454 229 Q N -0.263 119.530 119.800 -0.011 0.000 2.050 229 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 229 Q C 2.261 178.258 176.000 -0.006 0.000 0.980 229 Q CA 1.100 56.895 55.803 -0.013 0.000 0.840 229 Q CB -0.223 28.501 28.738 -0.023 0.000 0.898 229 Q HN 0.187 nan 8.270 nan 0.000 0.424 230 I N 1.217 121.782 120.570 -0.008 0.000 2.335 230 I HA -0.259 3.911 4.170 0.000 0.000 0.251 230 I C 2.198 178.317 176.117 0.004 0.000 1.129 230 I CA 1.475 62.771 61.300 -0.007 0.000 1.402 230 I CB -0.513 37.480 38.000 -0.013 0.000 1.069 230 I HN 0.137 nan 8.210 nan 0.000 0.424 231 K N 0.750 121.154 120.400 0.006 0.000 2.116 231 K HA -0.100 4.220 4.320 0.000 0.000 0.203 231 K C 1.923 178.537 176.600 0.023 0.000 1.052 231 K CA 0.759 57.055 56.287 0.015 0.000 0.952 231 K CB 0.082 32.589 32.500 0.011 0.000 0.729 231 K HN 0.202 nan 8.250 nan 0.000 0.446 232 K N 0.394 120.805 120.400 0.020 0.000 2.360 232 K HA -0.119 4.201 4.320 0.000 0.000 0.201 232 K C 1.841 178.467 176.600 0.043 0.000 1.046 232 K CA 1.085 57.388 56.287 0.027 0.000 0.940 232 K CB 0.028 32.540 32.500 0.020 0.000 0.748 232 K HN 0.291 nan 8.250 nan 0.000 0.465 233 I N -0.183 120.413 120.570 0.043 0.000 3.172 233 I HA -0.093 4.077 4.170 0.000 0.000 0.278 233 I C 1.833 177.999 176.117 0.082 0.000 1.174 233 I CA 0.188 61.524 61.300 0.060 0.000 1.445 233 I CB 0.046 38.066 38.000 0.033 0.000 1.175 233 I HN 0.053 nan 8.210 nan 0.000 0.447 234 E N 1.355 121.590 120.200 0.058 0.000 2.108 234 E HA -0.313 4.037 4.350 0.000 0.000 0.203 234 E C 1.871 178.531 176.600 0.100 0.000 1.022 234 E CA 1.986 58.431 56.400 0.075 0.000 0.823 234 E CB -0.050 29.678 29.700 0.047 0.000 0.744 234 E HN 0.510 nan 8.360 nan 0.000 0.456 235 E N 0.391 120.637 120.200 0.076 0.000 2.016 235 E HA -0.156 4.194 4.350 0.000 0.000 0.190 235 E C 2.193 178.841 176.600 0.080 0.000 0.985 235 E CA 0.838 57.279 56.400 0.067 0.000 0.802 235 E CB -0.020 29.707 29.700 0.045 0.000 0.762 235 E HN 0.214 nan 8.360 nan 0.000 0.448 236 Q N -0.469 119.383 119.800 0.088 0.000 2.181 236 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 236 Q C 1.812 177.878 176.000 0.111 0.000 0.980 236 Q CA 1.301 57.156 55.803 0.086 0.000 0.862 236 Q CB -0.127 28.663 28.738 0.088 0.000 0.905 236 Q HN 0.336 nan 8.270 nan 0.000 0.429 237 Y N 1.128 121.441 120.300 0.022 0.000 2.286 237 Y HA -0.109 4.441 4.550 0.000 0.000 0.293 237 Y C 1.908 177.821 175.900 0.021 0.000 1.124 237 Y CA 1.184 59.297 58.100 0.022 0.000 1.178 237 Y CB 0.236 38.711 38.460 0.025 0.000 1.010 237 Y HN -0.122 nan 8.280 nan 0.000 0.536 238 K N 0.155 120.613 120.400 0.097 0.000 2.032 238 K HA -0.226 4.094 4.320 0.000 0.000 0.209 238 K C 1.913 178.478 176.600 -0.059 0.000 1.048 238 K CA 2.033 58.331 56.287 0.018 0.000 0.927 238 K CB -0.149 32.385 32.500 0.057 0.000 0.712 238 K HN 0.400 nan 8.250 nan 0.000 0.441 239 E N 0.867 121.047 120.200 -0.033 0.000 2.013 239 E HA -0.247 4.103 4.350 0.000 0.000 0.202 239 E C 1.961 178.509 176.600 -0.087 0.000 1.018 239 E CA 1.484 57.858 56.400 -0.043 0.000 0.834 239 E CB -0.271 29.420 29.700 -0.015 0.000 0.770 239 E HN 0.115 nan 8.360 nan 0.000 0.459 240 L N 1.368 122.526 121.223 -0.108 0.000 2.011 240 L HA -0.389 3.951 4.340 0.000 0.000 0.225 240 L C 2.463 179.217 176.870 -0.194 0.000 1.084 240 L CA 2.374 57.130 54.840 -0.140 0.000 0.791 240 L CB -0.571 41.394 42.059 -0.157 0.000 0.898 240 L HN 0.174 nan 8.230 nan 0.000 0.440 241 Q N -1.261 118.339 119.800 -0.332 0.000 2.217 241 Q HA -0.300 4.040 4.340 0.000 0.000 0.209 241 Q C 2.095 178.009 176.000 -0.143 0.000 0.988 241 Q CA 2.173 57.796 55.803 -0.300 0.000 0.878 241 Q CB -0.088 28.423 28.738 -0.379 0.000 0.909 241 Q HN 0.669 nan 8.270 nan 0.000 0.424 242 E N -0.116 120.019 120.200 -0.109 0.000 2.042 242 E HA -0.086 4.264 4.350 0.000 0.000 0.189 242 E C 1.522 178.092 176.600 -0.050 0.000 0.974 242 E CA 1.129 57.492 56.400 -0.062 0.000 0.806 242 E CB 0.082 29.755 29.700 -0.044 0.000 0.769 242 E HN 0.129 nan 8.360 nan 0.000 0.451 243 K N 0.501 120.870 120.400 -0.052 0.000 2.173 243 K HA -0.138 4.182 4.320 0.000 0.000 0.207 243 K C 1.761 178.337 176.600 -0.039 0.000 1.046 243 K CA 1.298 57.562 56.287 -0.039 0.000 0.929 243 K CB -0.130 32.348 32.500 -0.036 0.000 0.720 243 K HN 0.216 nan 8.250 nan 0.000 0.453 244 Q N 0.458 120.226 119.800 -0.054 0.000 2.518 244 Q HA -0.052 4.288 4.340 0.000 0.000 0.217 244 Q C -0.571 175.412 176.000 -0.029 0.000 0.974 244 Q CA 0.653 56.430 55.803 -0.044 0.000 0.971 244 Q CB 0.038 28.739 28.738 -0.062 0.000 0.988 244 Q HN 0.167 nan 8.270 nan 0.000 0.536 245 K N 0.815 121.199 120.400 -0.025 0.000 2.602 245 K HA 0.274 4.594 4.320 0.000 0.000 0.201 245 K C -0.772 175.820 176.600 -0.013 0.000 1.070 245 K CA -0.127 56.151 56.287 -0.016 0.000 1.026 245 K CB 0.925 33.415 32.500 -0.015 0.000 1.534 245 K HN -0.053 nan 8.250 nan 0.000 0.560 246 E N 0.000 120.194 120.200 -0.011 0.000 2.725 246 E HA 0.000 4.350 4.350 0.000 0.000 0.291 246 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 246 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440