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 2qq3_1_F DATA FIRST_RESID 4 DATA SEQUENCE FVSIAARQEG AVGIIELARP DVLNALSRQM VAEIVAAVEA FDRNEKVRVI DATA SEQUENCE VLTGRGRAFA AGADIQEMAK DDPIRLEWLN QFADWDRLSI VKTPMIAAVN DATA SEQUENCE GLALGGGFEL ALSCDLIVAS SAAEFGFPEV NLGVMPGAGG TQRLTKLIGP DATA SEQUENCE KRALEWLWTG ARMSAKEAEQ LGIVNRVVSP ELLMEETMRL AGRLAEQPPL DATA SEQUENCE ALRLIKEAVQ KAVDYPLYEG MQFERKNFYL LFASEDQKEG MAAFLEKRKP DATA SEQUENCE RFQGK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.779 175.800 -0.035 0.000 0.967 4 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 4 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 5 V N -2.362 117.660 119.914 0.180 0.000 3.556 5 V HA 0.349 4.469 4.120 0.001 0.000 0.287 5 V C 0.468 176.594 176.094 0.053 0.000 1.422 5 V CA 0.947 63.297 62.300 0.083 0.000 1.038 5 V CB 0.827 32.678 31.823 0.048 0.000 0.850 5 V HN 0.604 nan 8.190 nan 0.000 0.437 6 S N 1.133 116.862 115.700 0.047 0.000 2.632 6 S HA 0.564 5.035 4.470 0.001 0.000 0.237 6 S C 0.361 174.927 174.600 -0.056 0.000 1.037 6 S CA 0.277 58.472 58.200 -0.010 0.000 1.009 6 S CB 0.412 63.598 63.200 -0.023 0.000 0.974 6 S HN 0.758 nan 8.310 nan 0.000 0.544 7 I N -2.120 118.408 120.570 -0.070 0.000 3.191 7 I HA 0.955 5.125 4.170 0.001 0.000 0.313 7 I C -1.687 174.380 176.117 -0.083 0.000 1.193 7 I CA -1.608 59.604 61.300 -0.147 0.000 0.968 7 I CB 1.997 39.797 38.000 -0.333 0.000 1.262 7 I HN -0.093 nan 8.210 nan 0.000 0.456 8 A N 2.447 125.220 122.820 -0.078 0.000 2.353 8 A HA 0.896 5.217 4.320 0.001 0.000 0.299 8 A C -0.667 176.923 177.584 0.009 0.000 1.089 8 A CA -0.399 51.642 52.037 0.007 0.000 0.736 8 A CB 1.230 20.244 19.000 0.023 0.000 1.195 8 A HN 1.207 nan 8.150 nan 0.000 0.447 9 A N 3.206 126.066 122.820 0.066 0.000 2.318 9 A HA 0.887 5.207 4.320 0.001 0.000 0.324 9 A C 0.100 177.811 177.584 0.212 0.000 1.170 9 A CA -0.683 51.437 52.037 0.137 0.000 0.810 9 A CB 0.734 19.757 19.000 0.038 0.000 1.198 9 A HN 1.211 nan 8.150 nan 0.000 0.484 10 R N 1.593 122.257 120.500 0.273 0.000 2.774 10 R HA 0.665 5.006 4.340 0.001 0.000 0.272 10 R C -1.228 175.189 176.300 0.194 0.000 1.000 10 R CA -0.794 55.429 56.100 0.206 0.000 0.906 10 R CB 1.331 31.696 30.300 0.108 0.000 1.227 10 R HN 0.645 nan 8.270 nan 0.000 0.468 11 Q N 0.936 120.813 119.800 0.129 0.000 2.312 11 Q HA 0.261 4.602 4.340 0.001 0.000 0.263 11 Q C -1.422 174.577 176.000 -0.003 0.000 0.995 11 Q CA -0.665 55.155 55.803 0.029 0.000 0.853 11 Q CB 2.045 30.835 28.738 0.086 0.000 1.300 11 Q HN 0.643 nan 8.270 nan 0.000 0.448 12 E N 2.554 122.724 120.200 -0.049 0.000 2.325 12 E HA 0.453 4.803 4.350 0.001 0.000 0.248 12 E C -0.005 176.571 176.600 -0.040 0.000 0.912 12 E CA 0.529 56.910 56.400 -0.032 0.000 0.782 12 E CB 0.750 30.430 29.700 -0.032 0.000 1.264 12 E HN 0.849 nan 8.360 nan 0.000 0.417 13 G N 3.767 112.554 108.800 -0.022 0.000 2.565 13 G HA2 -0.330 3.630 3.960 0.001 0.000 0.295 13 G HA3 -0.330 3.630 3.960 0.001 0.000 0.295 13 G C 0.737 175.619 174.900 -0.030 0.000 1.165 13 G CA 0.390 45.478 45.100 -0.020 0.000 0.977 13 G HN 1.191 nan 8.290 nan 0.000 0.546 14 A N -0.654 122.143 122.820 -0.039 0.000 2.545 14 A HA 0.669 4.989 4.320 0.001 0.000 0.277 14 A C 0.243 177.772 177.584 -0.093 0.000 1.301 14 A CA 1.005 53.013 52.037 -0.048 0.000 0.935 14 A CB 0.263 19.247 19.000 -0.027 0.000 1.093 14 A HN 1.454 nan 8.150 nan 0.000 0.519 15 V N 0.465 120.306 119.914 -0.123 0.000 2.409 15 V HA 0.600 4.721 4.120 0.001 0.000 0.291 15 V C 0.665 176.565 176.094 -0.324 0.000 1.020 15 V CA -0.457 61.733 62.300 -0.183 0.000 0.848 15 V CB 1.422 33.174 31.823 -0.119 0.000 0.990 15 V HN 0.429 nan 8.190 nan 0.000 0.430 16 G N 5.525 113.966 108.800 -0.597 0.000 2.353 16 G HA2 0.620 4.580 3.960 0.001 0.000 0.284 16 G HA3 0.620 4.580 3.960 0.001 0.000 0.284 16 G C -0.630 173.885 174.900 -0.642 0.000 1.172 16 G CA -0.346 44.005 45.100 -1.249 0.000 0.854 16 G HN 0.458 nan 8.290 nan 0.000 0.485 17 I N 2.607 123.004 120.570 -0.288 0.000 2.433 17 I HA 0.417 4.587 4.170 0.001 0.000 0.292 17 I C -0.205 175.998 176.117 0.144 0.000 1.001 17 I CA -0.837 60.445 61.300 -0.030 0.000 1.119 17 I CB 1.688 39.684 38.000 -0.007 0.000 1.289 17 I HN 0.292 nan 8.210 nan 0.000 0.438 18 I N 4.919 125.558 120.570 0.115 0.000 2.418 18 I HA 0.317 4.487 4.170 0.001 0.000 0.287 18 I C -0.031 176.086 176.117 -0.000 0.000 1.008 18 I CA -0.481 60.862 61.300 0.073 0.000 1.104 18 I CB 2.115 40.145 38.000 0.049 0.000 1.264 18 I HN 0.580 nan 8.210 nan 0.000 0.438 19 E N 7.169 127.351 120.200 -0.030 0.000 2.145 19 E HA 0.416 4.766 4.350 0.001 0.000 0.270 19 E C -1.006 175.535 176.600 -0.098 0.000 0.906 19 E CA -0.748 55.624 56.400 -0.046 0.000 0.761 19 E CB 1.355 31.047 29.700 -0.014 0.000 1.116 19 E HN 0.531 nan 8.360 nan 0.000 0.408 20 L N 3.625 124.762 121.223 -0.143 0.000 2.500 20 L HA 0.158 4.499 4.340 0.001 0.000 0.272 20 L C 0.463 177.270 176.870 -0.105 0.000 1.149 20 L CA -0.108 54.633 54.840 -0.164 0.000 0.897 20 L CB 0.496 42.411 42.059 -0.241 0.000 1.178 20 L HN 0.607 nan 8.230 nan 0.000 0.473 21 A N 5.220 127.991 122.820 -0.082 0.000 3.293 21 A HA 0.377 4.697 4.320 0.001 0.000 0.282 21 A C 0.462 178.026 177.584 -0.033 0.000 1.394 21 A CA -0.418 51.592 52.037 -0.045 0.000 1.118 21 A CB -0.262 18.723 19.000 -0.026 0.000 1.133 21 A HN 0.633 nan 8.150 nan 0.000 0.627 22 R N 0.586 121.062 120.500 -0.040 0.000 2.647 22 R HA 0.187 4.528 4.340 0.001 0.000 0.295 22 R C -2.463 173.822 176.300 -0.024 0.000 1.267 22 R CA -1.343 54.742 56.100 -0.026 0.000 1.386 22 R CB 0.522 30.806 30.300 -0.025 0.000 1.309 22 R HN 0.359 nan 8.270 nan 0.000 0.692 23 P HA -0.164 nan 4.420 nan 0.000 0.222 23 P C 0.583 177.877 177.300 -0.010 0.000 1.147 23 P CA 1.077 64.167 63.100 -0.017 0.000 0.790 23 P CB 0.248 31.940 31.700 -0.014 0.000 0.780 24 D N 0.797 121.193 120.400 -0.007 0.000 2.265 24 D HA -0.100 4.541 4.640 0.001 0.000 0.208 24 D C 1.306 177.606 176.300 -0.001 0.000 0.977 24 D CA 1.262 55.261 54.000 -0.003 0.000 0.871 24 D CB -0.510 40.289 40.800 -0.001 0.000 0.925 24 D HN 0.249 nan 8.370 nan 0.000 0.485 25 V N -3.029 116.883 119.914 -0.003 0.000 2.991 25 V HA 0.310 4.430 4.120 0.001 0.000 0.355 25 V C 0.848 176.942 176.094 -0.000 0.000 1.384 25 V CA -0.686 61.615 62.300 0.002 0.000 1.171 25 V CB -0.480 31.346 31.823 0.005 0.000 1.190 25 V HN 0.075 nan 8.190 nan 0.000 0.540 26 L N 0.901 122.120 121.223 -0.006 0.000 3.843 26 L HA -0.271 4.069 4.340 0.001 0.000 0.411 26 L C 0.815 177.674 176.870 -0.018 0.000 1.205 26 L CA 0.707 55.541 54.840 -0.009 0.000 0.945 26 L CB -1.964 40.094 42.059 -0.001 0.000 1.929 26 L HN 0.773 nan 8.230 nan 0.000 0.934 27 N N -2.369 116.313 118.700 -0.029 0.000 2.725 27 N HA -0.189 4.551 4.740 0.001 0.000 0.249 27 N C 0.652 176.144 175.510 -0.030 0.000 1.103 27 N CA 1.282 54.301 53.050 -0.052 0.000 0.707 27 N CB -0.723 37.701 38.487 -0.106 0.000 1.043 27 N HN 0.716 nan 8.380 nan 0.000 0.553 28 A N 0.407 123.228 122.820 0.001 0.000 2.566 28 A HA 0.172 4.492 4.320 0.001 0.000 0.245 28 A C 0.947 178.552 177.584 0.035 0.000 1.056 28 A CA 0.139 52.195 52.037 0.030 0.000 0.757 28 A CB 0.141 19.163 19.000 0.036 0.000 0.979 28 A HN 0.364 nan 8.150 nan 0.000 0.508 29 L N 3.908 125.176 121.223 0.074 0.000 2.485 29 L HA 0.161 4.501 4.340 0.001 0.000 0.279 29 L C 1.057 177.988 176.870 0.102 0.000 1.124 29 L CA -0.170 54.725 54.840 0.092 0.000 0.888 29 L CB -0.070 42.106 42.059 0.196 0.000 1.217 29 L HN 0.896 nan 8.230 nan 0.000 0.464 30 S N 2.905 118.638 115.700 0.054 0.000 2.672 30 S HA 0.380 4.851 4.470 0.001 0.000 0.276 30 S C 1.058 175.684 174.600 0.043 0.000 1.207 30 S CA -0.830 57.400 58.200 0.050 0.000 1.002 30 S CB 1.736 64.951 63.200 0.026 0.000 0.998 30 S HN 0.598 nan 8.310 nan 0.000 0.542 31 R N 0.058 120.580 120.500 0.037 0.000 2.105 31 R HA -0.120 4.220 4.340 0.001 0.000 0.239 31 R C 2.384 178.679 176.300 -0.009 0.000 1.135 31 R CA 1.646 57.756 56.100 0.017 0.000 0.967 31 R CB -0.449 29.852 30.300 0.003 0.000 0.861 31 R HN 0.720 nan 8.270 nan 0.000 0.442 32 Q N 0.812 120.610 119.800 -0.004 0.000 2.079 32 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 32 Q C 1.968 177.956 176.000 -0.021 0.000 0.974 32 Q CA 1.671 57.470 55.803 -0.007 0.000 0.840 32 Q CB -0.136 28.604 28.738 0.004 0.000 0.898 32 Q HN 0.301 nan 8.270 nan 0.000 0.430 33 M N -1.035 118.547 119.600 -0.030 0.000 2.086 33 M HA -0.170 4.310 4.480 0.001 0.000 0.261 33 M C 1.766 177.995 176.300 -0.119 0.000 1.067 33 M CA 1.526 56.787 55.300 -0.065 0.000 1.116 33 M CB -0.079 32.485 32.600 -0.060 0.000 1.348 33 M HN 0.161 nan 8.290 nan 0.000 0.407 34 V N 0.946 120.784 119.914 -0.127 0.000 2.332 34 V HA -0.304 3.816 4.120 0.001 0.000 0.248 34 V C 2.677 178.640 176.094 -0.219 0.000 1.055 34 V CA 2.053 64.202 62.300 -0.252 0.000 1.038 34 V CB -1.497 30.160 31.823 -0.276 0.000 0.651 34 V HN 0.677 nan 8.190 nan 0.000 0.450 35 A N -0.582 122.164 122.820 -0.122 0.000 1.940 35 A HA -0.258 4.062 4.320 0.001 0.000 0.219 35 A C 2.183 179.741 177.584 -0.044 0.000 1.176 35 A CA 1.994 53.987 52.037 -0.073 0.000 0.631 35 A CB -0.440 18.544 19.000 -0.027 0.000 0.814 35 A HN 0.658 nan 8.150 nan 0.000 0.446 36 E N -0.356 119.821 120.200 -0.038 0.000 2.047 36 E HA -0.123 4.227 4.350 0.001 0.000 0.191 36 E C 1.950 178.414 176.600 -0.226 0.000 0.987 36 E CA 1.126 57.521 56.400 -0.009 0.000 0.799 36 E CB -0.312 29.375 29.700 -0.021 0.000 0.752 36 E HN 0.697 nan 8.360 nan 0.000 0.449 37 I N 1.024 121.436 120.570 -0.263 0.000 2.151 37 I HA -0.292 3.878 4.170 0.001 0.000 0.243 37 I C 2.450 178.448 176.117 -0.198 0.000 1.080 37 I CA 0.993 62.127 61.300 -0.276 0.000 1.339 37 I CB -0.378 37.465 38.000 -0.261 0.000 1.039 37 I HN -0.014 nan 8.210 nan 0.000 0.409 38 V N 1.066 120.878 119.914 -0.171 0.000 2.332 38 V HA -0.322 3.798 4.120 0.001 0.000 0.248 38 V C 2.703 178.763 176.094 -0.056 0.000 1.055 38 V CA 2.055 64.288 62.300 -0.113 0.000 1.038 38 V CB -1.069 30.687 31.823 -0.113 0.000 0.651 38 V HN 0.523 nan 8.190 nan 0.000 0.450 39 A N -0.117 122.689 122.820 -0.022 0.000 1.898 39 A HA -0.074 4.246 4.320 0.001 0.000 0.216 39 A C 2.418 180.026 177.584 0.041 0.000 1.181 39 A CA 2.035 54.104 52.037 0.053 0.000 0.620 39 A CB -0.742 18.365 19.000 0.178 0.000 0.819 39 A HN 0.563 nan 8.150 nan 0.000 0.442 40 A N -0.632 122.160 122.820 -0.047 0.000 1.898 40 A HA 0.049 4.369 4.320 0.001 0.000 0.216 40 A C 2.222 179.668 177.584 -0.230 0.000 1.181 40 A CA 1.677 53.588 52.037 -0.210 0.000 0.620 40 A CB -0.884 17.809 19.000 -0.511 0.000 0.819 40 A HN 0.365 nan 8.150 nan 0.000 0.442 41 V N 0.347 120.215 119.914 -0.078 0.000 2.343 41 V HA -0.268 3.853 4.120 0.001 0.000 0.247 41 V C 2.378 178.509 176.094 0.063 0.000 1.051 41 V CA 2.268 64.603 62.300 0.059 0.000 1.036 41 V CB -0.893 30.952 31.823 0.037 0.000 0.654 41 V HN 0.636 nan 8.190 nan 0.000 0.451 42 E N 0.287 120.495 120.200 0.014 0.000 2.153 42 E HA -0.180 4.171 4.350 0.001 0.000 0.194 42 E C 2.312 178.926 176.600 0.024 0.000 0.988 42 E CA 1.215 57.631 56.400 0.026 0.000 0.811 42 E CB -0.302 29.405 29.700 0.013 0.000 0.746 42 E HN 0.619 nan 8.360 nan 0.000 0.466 43 A N 1.115 123.918 122.820 -0.029 0.000 1.858 43 A HA -0.169 4.151 4.320 0.001 0.000 0.216 43 A C 1.870 179.468 177.584 0.023 0.000 1.190 43 A CA 1.133 53.136 52.037 -0.056 0.000 0.617 43 A CB -0.702 18.200 19.000 -0.164 0.000 0.827 43 A HN 0.140 nan 8.150 nan 0.000 0.443 44 F N 0.417 120.387 119.950 0.033 0.000 2.126 44 F HA -0.153 4.374 4.527 0.001 0.000 0.299 44 F C 2.078 177.889 175.800 0.019 0.000 1.096 44 F CA 1.405 59.419 58.000 0.024 0.000 1.255 44 F CB -0.988 38.021 39.000 0.016 0.000 0.997 44 F HN 0.408 nan 8.300 nan 0.000 0.479 45 D N -0.117 120.411 120.400 0.214 0.000 2.104 45 D HA -0.171 4.469 4.640 0.001 0.000 0.194 45 D C 2.264 178.618 176.300 0.090 0.000 0.994 45 D CA 1.428 55.501 54.000 0.122 0.000 0.830 45 D CB -0.021 40.832 40.800 0.088 0.000 0.959 45 D HN 0.119 nan 8.370 nan 0.000 0.452 46 R N -0.245 120.303 120.500 0.080 0.000 2.115 46 R HA -0.046 4.295 4.340 0.001 0.000 0.230 46 R C 0.552 176.890 176.300 0.064 0.000 1.111 46 R CA 0.478 56.613 56.100 0.058 0.000 0.976 46 R CB -0.547 29.778 30.300 0.042 0.000 0.870 46 R HN 0.136 nan 8.270 nan 0.000 0.445 47 N N 2.293 121.049 118.700 0.093 0.000 2.406 47 N HA -0.059 4.681 4.740 0.001 0.000 0.265 47 N C 0.202 175.758 175.510 0.077 0.000 1.203 47 N CA 0.374 53.481 53.050 0.095 0.000 0.945 47 N CB 0.750 39.326 38.487 0.150 0.000 1.165 47 N HN 0.148 nan 8.380 nan 0.000 0.485 48 E N 2.123 122.354 120.200 0.052 0.000 2.463 48 E HA -0.127 4.223 4.350 0.001 0.000 0.201 48 E C 0.701 177.321 176.600 0.032 0.000 1.045 48 E CA 0.603 57.026 56.400 0.037 0.000 0.872 48 E CB 0.320 30.038 29.700 0.028 0.000 0.797 48 E HN 0.504 nan 8.360 nan 0.000 0.538 49 K N 0.402 120.827 120.400 0.041 0.000 2.365 49 K HA 0.051 4.371 4.320 0.001 0.000 0.197 49 K C 0.397 177.008 176.600 0.017 0.000 1.042 49 K CA 0.271 56.577 56.287 0.031 0.000 0.987 49 K CB 0.508 33.032 32.500 0.040 0.000 0.779 49 K HN -0.043 nan 8.250 nan 0.000 0.484 50 V N 2.254 122.182 119.914 0.024 0.000 2.350 50 V HA 0.234 4.354 4.120 0.001 0.000 0.276 50 V C 1.097 177.177 176.094 -0.024 0.000 1.028 50 V CA -0.304 61.980 62.300 -0.026 0.000 0.860 50 V CB 1.395 33.200 31.823 -0.030 0.000 0.990 50 V HN 0.117 nan 8.190 nan 0.000 0.453 51 R N 2.938 123.412 120.500 -0.043 0.000 2.237 51 R HA 0.339 4.680 4.340 0.001 0.000 0.195 51 R C -0.287 175.988 176.300 -0.042 0.000 0.956 51 R CA 0.368 56.449 56.100 -0.032 0.000 1.029 51 R CB 0.883 31.168 30.300 -0.026 0.000 0.972 51 R HN 0.529 nan 8.270 nan 0.000 0.493 52 V N 1.193 121.064 119.914 -0.072 0.000 2.971 52 V HA 0.416 4.537 4.120 0.001 0.000 0.309 52 V C -0.822 175.198 176.094 -0.123 0.000 1.130 52 V CA -0.845 61.413 62.300 -0.070 0.000 0.964 52 V CB 2.878 34.666 31.823 -0.058 0.000 1.029 52 V HN 0.004 nan 8.190 nan 0.000 0.427 53 I N 2.836 123.355 120.570 -0.084 0.000 2.465 53 I HA 0.617 4.787 4.170 0.001 0.000 0.291 53 I C -0.942 175.152 176.117 -0.038 0.000 1.014 53 I CA -0.896 60.343 61.300 -0.102 0.000 1.093 53 I CB 2.192 40.191 38.000 -0.001 0.000 1.267 53 I HN 0.258 nan 8.210 nan 0.000 0.431 54 V N 6.925 126.812 119.914 -0.044 0.000 2.495 54 V HA 0.497 4.617 4.120 0.001 0.000 0.298 54 V C -0.188 175.942 176.094 0.061 0.000 1.031 54 V CA -0.576 61.732 62.300 0.013 0.000 0.871 54 V CB 2.012 33.833 31.823 -0.004 0.000 0.988 54 V HN 0.464 nan 8.190 nan 0.000 0.432 55 L N 3.810 125.106 121.223 0.122 0.000 2.329 55 L HA 0.845 5.185 4.340 0.001 0.000 0.279 55 L C -0.067 176.982 176.870 0.299 0.000 1.014 55 L CA -0.083 54.860 54.840 0.172 0.000 0.814 55 L CB 2.101 44.294 42.059 0.224 0.000 1.257 55 L HN 0.733 nan 8.230 nan 0.000 0.424 56 T N 1.066 115.738 114.554 0.198 0.000 2.802 56 T HA 0.628 4.978 4.350 0.001 0.000 0.311 56 T C -0.941 173.769 174.700 0.018 0.000 1.405 56 T CA -0.375 61.888 62.100 0.272 0.000 1.016 56 T CB 1.922 70.898 68.868 0.181 0.000 1.352 56 T HN 0.738 nan 8.240 nan 0.000 0.498 57 G N 1.614 110.448 108.800 0.057 0.000 2.415 57 G HA2 0.600 4.560 3.960 0.001 0.000 0.327 57 G HA3 0.600 4.560 3.960 0.001 0.000 0.327 57 G C -0.714 174.180 174.900 -0.009 0.000 1.182 57 G CA -0.624 44.430 45.100 -0.078 0.000 0.924 57 G HN 0.801 nan 8.290 nan 0.000 0.470 58 R N 1.495 121.975 120.500 -0.034 0.000 2.539 58 R HA 0.559 4.899 4.340 0.001 0.000 0.275 58 R C 0.894 177.187 176.300 -0.012 0.000 1.077 58 R CA 1.098 57.190 56.100 -0.014 0.000 1.097 58 R CB 0.424 30.712 30.300 -0.019 0.000 1.018 58 R HN 1.324 nan 8.270 nan 0.000 0.483 59 G N 2.798 111.596 108.800 -0.003 0.000 2.587 59 G HA2 -0.287 3.674 3.960 0.001 0.000 0.212 59 G HA3 -0.287 3.674 3.960 0.001 0.000 0.212 59 G C -0.108 174.791 174.900 -0.000 0.000 1.327 59 G CA -0.030 45.067 45.100 -0.004 0.000 0.898 59 G HN 0.746 nan 8.290 nan 0.000 0.551 60 R N 0.235 120.733 120.500 -0.004 0.000 2.313 60 R HA 0.586 4.926 4.340 0.001 0.000 0.199 60 R C 0.806 177.102 176.300 -0.007 0.000 0.958 60 R CA 1.060 57.156 56.100 -0.007 0.000 1.047 60 R CB 0.038 30.332 30.300 -0.011 0.000 0.955 60 R HN 1.589 nan 8.270 nan 0.000 0.481 61 A N 0.301 123.123 122.820 0.003 0.000 2.549 61 A HA 0.388 4.708 4.320 0.001 0.000 0.297 61 A C -0.511 177.107 177.584 0.057 0.000 1.061 61 A CA -0.842 51.205 52.037 0.017 0.000 0.690 61 A CB 0.802 19.802 19.000 -0.000 0.000 1.287 61 A HN 0.110 nan 8.150 nan 0.000 0.402 62 F N 2.049 121.958 119.950 -0.069 0.000 2.060 62 F HA 0.392 4.919 4.527 0.001 0.000 0.295 62 F C 0.973 176.765 175.800 -0.013 0.000 1.120 62 F CA 1.805 59.781 58.000 -0.040 0.000 1.205 62 F CB 0.150 39.117 39.000 -0.055 0.000 0.986 62 F HN 1.021 nan 8.300 nan 0.000 0.470 63 A N -0.524 122.336 122.820 0.067 0.000 2.508 63 A HA 0.629 4.950 4.320 0.001 0.000 0.297 63 A C -0.934 176.697 177.584 0.079 0.000 1.036 63 A CA -0.155 51.882 52.037 0.000 0.000 0.957 63 A CB -0.356 18.611 19.000 -0.054 0.000 1.428 63 A HN 0.657 nan 8.150 nan 0.000 0.393 64 A N 2.249 125.094 122.820 0.041 0.000 2.923 64 A HA 0.668 4.989 4.320 0.001 0.000 0.306 64 A C 1.277 178.899 177.584 0.063 0.000 1.542 64 A CA 0.938 52.998 52.037 0.039 0.000 1.225 64 A CB -1.058 17.951 19.000 0.016 0.000 1.147 64 A HN 2.887 nan 8.150 nan 0.000 0.542 65 G N 0.462 109.321 108.800 0.098 0.000 2.693 65 G HA2 0.341 4.302 3.960 0.001 0.000 0.226 65 G HA3 0.341 4.302 3.960 0.001 0.000 0.226 65 G C 0.229 175.211 174.900 0.137 0.000 1.354 65 G CA -0.308 44.867 45.100 0.125 0.000 0.873 65 G HN 2.045 nan 8.290 nan 0.000 0.562 66 A N -0.952 121.954 122.820 0.143 0.000 2.284 66 A HA 0.697 5.018 4.320 0.001 0.000 0.317 66 A C 0.180 177.826 177.584 0.103 0.000 1.120 66 A CA 0.577 52.702 52.037 0.146 0.000 0.900 66 A CB 1.079 20.186 19.000 0.178 0.000 1.319 66 A HN 1.094 nan 8.150 nan 0.000 0.494 67 D N 0.788 121.244 120.400 0.092 0.000 2.359 67 D HA 0.118 4.758 4.640 0.001 0.000 0.250 67 D C 0.764 177.105 176.300 0.067 0.000 1.264 67 D CA -0.276 53.764 54.000 0.066 0.000 0.911 67 D CB 0.244 41.076 40.800 0.054 0.000 1.056 67 D HN 0.261 nan 8.370 nan 0.000 0.499 68 I N 3.097 123.705 120.570 0.063 0.000 2.353 68 I HA -0.190 3.981 4.170 0.001 0.000 0.248 68 I C 2.264 178.411 176.117 0.049 0.000 1.119 68 I CA 0.728 62.065 61.300 0.061 0.000 1.417 68 I CB -0.914 37.121 38.000 0.059 0.000 1.078 68 I HN 0.585 nan 8.210 nan 0.000 0.421 69 Q N 1.454 121.278 119.800 0.041 0.000 2.096 69 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 69 Q C 1.952 177.972 176.000 0.033 0.000 0.982 69 Q CA 2.177 58.001 55.803 0.034 0.000 0.850 69 Q CB -0.019 28.736 28.738 0.028 0.000 0.901 69 Q HN 0.733 nan 8.270 nan 0.000 0.422 70 E N -1.065 119.156 120.200 0.034 0.000 2.418 70 E HA -0.131 4.220 4.350 0.001 0.000 0.197 70 E C 1.758 178.378 176.600 0.034 0.000 1.026 70 E CA 0.553 56.972 56.400 0.031 0.000 0.862 70 E CB -0.053 29.664 29.700 0.029 0.000 0.799 70 E HN 0.362 nan 8.360 nan 0.000 0.518 71 M N 0.140 119.766 119.600 0.042 0.000 2.545 71 M HA 0.181 4.662 4.480 0.001 0.000 0.264 71 M C 2.195 178.521 176.300 0.044 0.000 1.155 71 M CA 0.752 56.080 55.300 0.047 0.000 1.162 71 M CB 0.273 32.910 32.600 0.061 0.000 1.330 71 M HN 0.293 nan 8.290 nan 0.000 0.479 72 A N 0.106 122.950 122.820 0.041 0.000 2.125 72 A HA -0.096 4.224 4.320 0.001 0.000 0.219 72 A C 1.717 179.322 177.584 0.035 0.000 1.156 72 A CA 1.357 53.418 52.037 0.039 0.000 0.671 72 A CB -0.152 18.870 19.000 0.036 0.000 0.794 72 A HN 0.227 nan 8.150 nan 0.000 0.459 73 K N 0.539 120.959 120.400 0.033 0.000 2.413 73 K HA 0.157 4.478 4.320 0.001 0.000 0.204 73 K C -0.793 175.828 176.600 0.034 0.000 1.041 73 K CA -0.277 56.029 56.287 0.031 0.000 1.082 73 K CB 0.143 32.659 32.500 0.027 0.000 0.871 73 K HN 0.356 nan 8.250 nan 0.000 0.535 74 D N 2.450 122.873 120.400 0.038 0.000 2.368 74 D HA 0.025 4.666 4.640 0.001 0.000 0.240 74 D C 0.111 176.437 176.300 0.043 0.000 1.169 74 D CA 0.426 54.451 54.000 0.042 0.000 0.906 74 D CB 0.869 41.696 40.800 0.045 0.000 1.187 74 D HN 0.234 nan 8.370 nan 0.000 0.435 75 D N -1.605 118.823 120.400 0.047 0.000 2.423 75 D HA 0.363 5.003 4.640 0.001 0.000 0.235 75 D C -2.295 174.032 176.300 0.045 0.000 1.011 75 D CA -1.480 52.546 54.000 0.043 0.000 0.963 75 D CB 1.425 42.252 40.800 0.044 0.000 1.349 75 D HN -0.097 nan 8.370 nan 0.000 0.508 76 P HA -0.158 nan 4.420 nan 0.000 0.216 76 P C 1.251 178.558 177.300 0.011 0.000 1.153 76 P CA 0.903 64.016 63.100 0.021 0.000 0.858 76 P CB 0.075 31.780 31.700 0.008 0.000 0.789 77 I N -0.695 119.889 120.570 0.023 0.000 2.315 77 I HA -0.170 4.001 4.170 0.001 0.000 0.248 77 I C 2.442 178.630 176.117 0.119 0.000 1.117 77 I CA 1.420 62.736 61.300 0.027 0.000 1.404 77 I CB -1.389 36.663 38.000 0.086 0.000 1.071 77 I HN -0.019 nan 8.210 nan 0.000 0.419 78 R N 2.027 122.608 120.500 0.134 0.000 2.081 78 R HA -0.112 4.228 4.340 0.001 0.000 0.235 78 R C 2.115 178.494 176.300 0.132 0.000 1.131 78 R CA 1.642 57.838 56.100 0.160 0.000 0.960 78 R CB -1.028 29.332 30.300 0.101 0.000 0.856 78 R HN 0.325 nan 8.270 nan 0.000 0.436 79 L N 0.305 121.574 121.223 0.078 0.000 2.093 79 L HA -0.072 4.268 4.340 0.001 0.000 0.208 79 L C 2.517 179.416 176.870 0.047 0.000 1.085 79 L CA 1.618 56.492 54.840 0.057 0.000 0.755 79 L CB -0.586 41.509 42.059 0.060 0.000 0.904 79 L HN 0.304 nan 8.230 nan 0.000 0.435 80 E N 0.049 120.247 120.200 -0.003 0.000 2.077 80 E HA -0.243 4.107 4.350 0.001 0.000 0.193 80 E C 2.012 178.566 176.600 -0.076 0.000 0.989 80 E CA 1.750 58.089 56.400 -0.103 0.000 0.800 80 E CB -0.348 29.192 29.700 -0.266 0.000 0.746 80 E HN 0.410 nan 8.360 nan 0.000 0.452 81 W N 0.120 121.431 121.300 0.018 0.000 2.436 81 W HA 0.069 4.729 4.660 0.001 0.000 0.284 81 W C 2.212 178.735 176.519 0.007 0.000 1.225 81 W CA 0.143 57.495 57.345 0.013 0.000 1.271 81 W CB -0.084 29.382 29.460 0.009 0.000 1.114 81 W HN 0.132 nan 8.180 nan 0.000 0.559 82 L N 1.033 122.389 121.223 0.223 0.000 2.056 82 L HA -0.187 4.154 4.340 0.001 0.000 0.207 82 L C 1.014 177.926 176.870 0.071 0.000 1.078 82 L CA 1.238 56.145 54.840 0.113 0.000 0.749 82 L CB -0.461 41.629 42.059 0.052 0.000 0.901 82 L HN 0.053 nan 8.230 nan 0.000 0.433 83 N N 0.699 119.434 118.700 0.059 0.000 2.714 83 N HA -0.278 4.462 4.740 0.001 0.000 0.252 83 N C 1.133 176.646 175.510 0.005 0.000 1.014 83 N CA 1.064 54.148 53.050 0.056 0.000 0.735 83 N CB -0.681 37.859 38.487 0.088 0.000 0.924 83 N HN 0.685 nan 8.380 nan 0.000 0.540 84 Q N -1.508 118.208 119.800 -0.139 0.000 2.226 84 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 84 Q C 0.952 176.860 176.000 -0.152 0.000 0.975 84 Q CA 1.346 57.016 55.803 -0.221 0.000 0.866 84 Q CB -0.345 28.156 28.738 -0.395 0.000 0.915 84 Q HN 0.501 nan 8.270 nan 0.000 0.440 85 F N 0.961 121.035 119.950 0.207 0.000 2.802 85 F HA 0.267 4.794 4.527 0.001 0.000 0.300 85 F C 2.246 178.195 175.800 0.248 0.000 1.168 85 F CA 0.279 58.444 58.000 0.275 0.000 1.433 85 F CB -0.307 38.742 39.000 0.081 0.000 1.115 85 F HN 0.197 nan 8.300 nan 0.000 0.582 86 A N -0.057 122.918 122.820 0.258 0.000 1.969 86 A HA -0.162 4.158 4.320 0.001 0.000 0.218 86 A C 2.009 179.694 177.584 0.167 0.000 1.169 86 A CA 1.815 53.962 52.037 0.184 0.000 0.635 86 A CB -0.544 18.526 19.000 0.117 0.000 0.810 86 A HN 0.190 nan 8.150 nan 0.000 0.445 87 D N -1.215 119.274 120.400 0.147 0.000 2.144 87 D HA -0.137 4.504 4.640 0.001 0.000 0.200 87 D C 1.574 177.901 176.300 0.044 0.000 0.978 87 D CA 0.897 54.923 54.000 0.044 0.000 0.833 87 D CB -0.338 40.429 40.800 -0.056 0.000 0.961 87 D HN 0.713 nan 8.370 nan 0.000 0.470 88 W N 1.570 122.937 121.300 0.111 0.000 2.388 88 W HA -0.074 4.586 4.660 0.001 0.000 0.294 88 W C 2.003 178.579 176.519 0.094 0.000 1.212 88 W CA 0.577 57.998 57.345 0.126 0.000 1.271 88 W CB -0.238 29.344 29.460 0.203 0.000 1.126 88 W HN -0.081 nan 8.180 nan 0.000 0.535 89 D N -0.276 120.310 120.400 0.310 0.000 2.178 89 D HA -0.135 4.505 4.640 0.001 0.000 0.201 89 D C 2.000 178.375 176.300 0.125 0.000 0.980 89 D CA 1.193 55.306 54.000 0.188 0.000 0.842 89 D CB -0.414 40.477 40.800 0.151 0.000 0.948 89 D HN 0.238 nan 8.370 nan 0.000 0.472 90 R N 0.046 120.607 120.500 0.101 0.000 2.115 90 R HA 0.021 4.361 4.340 0.001 0.000 0.230 90 R C 2.490 178.819 176.300 0.049 0.000 1.111 90 R CA 0.444 56.579 56.100 0.059 0.000 0.976 90 R CB -0.167 30.154 30.300 0.035 0.000 0.870 90 R HN 0.213 nan 8.270 nan 0.000 0.445 91 L N -0.022 121.230 121.223 0.049 0.000 2.056 91 L HA -0.142 4.199 4.340 0.001 0.000 0.207 91 L C 2.203 179.118 176.870 0.075 0.000 1.078 91 L CA 1.123 55.988 54.840 0.041 0.000 0.749 91 L CB -0.331 41.739 42.059 0.019 0.000 0.901 91 L HN 0.148 nan 8.230 nan 0.000 0.433 92 S N 0.509 116.272 115.700 0.105 0.000 2.419 92 S HA -0.143 4.328 4.470 0.001 0.000 0.235 92 S C 1.714 176.351 174.600 0.061 0.000 1.019 92 S CA 1.496 59.751 58.200 0.091 0.000 0.982 92 S CB -0.305 62.955 63.200 0.100 0.000 0.789 92 S HN 0.562 nan 8.310 nan 0.000 0.490 93 I N -1.296 119.308 120.570 0.057 0.000 3.883 93 I HA 0.259 4.430 4.170 0.001 0.000 0.326 93 I C -0.066 176.076 176.117 0.042 0.000 1.283 93 I CA -0.289 61.038 61.300 0.045 0.000 1.161 93 I CB -0.144 37.883 38.000 0.045 0.000 1.012 93 I HN -0.142 nan 8.210 nan 0.000 0.421 94 V N 3.031 122.972 119.914 0.045 0.000 2.540 94 V HA -0.022 4.098 4.120 0.001 0.000 0.297 94 V C 1.326 177.444 176.094 0.041 0.000 1.024 94 V CA 0.529 62.856 62.300 0.045 0.000 1.105 94 V CB 0.593 32.446 31.823 0.049 0.000 0.938 94 V HN 0.420 nan 8.190 nan 0.000 0.482 95 K N 2.024 122.447 120.400 0.039 0.000 2.418 95 K HA 0.053 4.373 4.320 0.001 0.000 0.195 95 K C 0.724 177.340 176.600 0.027 0.000 1.035 95 K CA 0.225 56.531 56.287 0.033 0.000 1.003 95 K CB 0.091 32.612 32.500 0.034 0.000 0.793 95 K HN 0.677 nan 8.250 nan 0.000 0.494 96 T N 3.305 117.879 114.554 0.033 0.000 2.907 96 T HA 0.134 4.484 4.350 0.001 0.000 0.298 96 T C -2.534 172.178 174.700 0.019 0.000 1.017 96 T CA -1.348 60.768 62.100 0.025 0.000 1.118 96 T CB 1.079 69.970 68.868 0.039 0.000 0.948 96 T HN -0.125 nan 8.240 nan 0.000 0.531 97 P HA 0.122 nan 4.420 nan 0.000 0.264 97 P C -0.582 176.722 177.300 0.006 0.000 1.193 97 P CA 0.429 63.529 63.100 0.001 0.000 0.763 97 P CB 0.294 31.987 31.700 -0.012 0.000 0.810 98 M N 4.037 123.647 119.600 0.017 0.000 2.321 98 M HA 0.462 4.943 4.480 0.001 0.000 0.315 98 M C -0.729 175.588 176.300 0.029 0.000 1.052 98 M CA -0.678 54.639 55.300 0.029 0.000 0.936 98 M CB 1.888 34.518 32.600 0.050 0.000 1.639 98 M HN 0.086 nan 8.290 nan 0.000 0.433 99 I N 2.152 122.740 120.570 0.031 0.000 2.498 99 I HA 0.610 4.781 4.170 0.001 0.000 0.290 99 I C -0.203 175.948 176.117 0.056 0.000 1.032 99 I CA -0.852 60.465 61.300 0.028 0.000 1.073 99 I CB 1.670 39.676 38.000 0.010 0.000 1.251 99 I HN 0.738 nan 8.210 nan 0.000 0.426 100 A N 4.788 127.635 122.820 0.045 0.000 2.276 100 A HA 0.820 5.140 4.320 0.001 0.000 0.316 100 A C -0.020 177.552 177.584 -0.020 0.000 1.229 100 A CA -0.551 51.518 52.037 0.052 0.000 0.851 100 A CB 0.919 19.915 19.000 -0.006 0.000 1.165 100 A HN 0.835 nan 8.150 nan 0.000 0.513 101 A N 3.082 125.923 122.820 0.036 0.000 2.412 101 A HA 0.549 4.869 4.320 0.001 0.000 0.334 101 A C -0.331 177.224 177.584 -0.050 0.000 1.419 101 A CA -0.354 51.690 52.037 0.010 0.000 0.930 101 A CB -0.076 18.963 19.000 0.065 0.000 1.149 101 A HN 0.880 nan 8.150 nan 0.000 0.515 102 V N 5.103 124.880 119.914 -0.228 0.000 2.372 102 V HA 0.043 4.163 4.120 0.001 0.000 0.261 102 V C 1.180 177.192 176.094 -0.135 0.000 1.055 102 V CA -0.193 61.874 62.300 -0.388 0.000 0.930 102 V CB -0.028 31.537 31.823 -0.431 0.000 1.031 102 V HN 1.011 nan 8.190 nan 0.000 0.479 103 N N 4.696 123.397 118.700 0.002 0.000 2.182 103 N HA 0.028 4.769 4.740 0.001 0.000 0.186 103 N C 1.070 176.542 175.510 -0.063 0.000 1.036 103 N CA 1.301 54.348 53.050 -0.004 0.000 0.850 103 N CB 0.197 38.715 38.487 0.051 0.000 1.010 103 N HN 0.551 nan 8.380 nan 0.000 0.432 104 G N 0.998 109.764 108.800 -0.056 0.000 3.267 104 G HA2 0.471 4.432 3.960 0.001 0.000 0.200 104 G HA3 0.471 4.432 3.960 0.001 0.000 0.200 104 G C -0.440 174.333 174.900 -0.212 0.000 1.603 104 G CA -0.561 44.471 45.100 -0.114 0.000 0.753 104 G HN 0.109 nan 8.290 nan 0.000 0.755 105 L N 1.656 122.790 121.223 -0.148 0.000 2.367 105 L HA 0.519 4.859 4.340 0.001 0.000 0.275 105 L C 0.139 176.918 176.870 -0.153 0.000 1.129 105 L CA -0.342 54.382 54.840 -0.194 0.000 0.839 105 L CB 1.418 43.414 42.059 -0.105 0.000 1.133 105 L HN 0.421 nan 8.230 nan 0.000 0.453 106 A N 6.559 129.193 122.820 -0.311 0.000 2.893 106 A HA 0.647 4.967 4.320 0.001 0.000 0.333 106 A C -0.644 176.855 177.584 -0.141 0.000 1.152 106 A CA -0.439 51.523 52.037 -0.126 0.000 0.782 106 A CB 0.221 19.037 19.000 -0.306 0.000 1.108 106 A HN 0.605 nan 8.150 nan 0.000 0.469 107 L N 1.231 122.444 121.223 -0.017 0.000 2.330 107 L HA 0.792 5.133 4.340 0.001 0.000 0.271 107 L C 1.366 178.305 176.870 0.115 0.000 1.013 107 L CA -0.197 54.638 54.840 -0.009 0.000 0.816 107 L CB 1.510 43.565 42.059 -0.005 0.000 1.287 107 L HN 0.905 nan 8.230 nan 0.000 0.435 108 G N 1.606 110.488 108.800 0.137 0.000 2.651 108 G HA2 -0.354 3.607 3.960 0.001 0.000 0.315 108 G HA3 -0.354 3.607 3.960 0.001 0.000 0.315 108 G C 0.923 176.024 174.900 0.335 0.000 1.258 108 G CA 0.493 45.778 45.100 0.308 0.000 1.002 108 G HN 1.032 nan 8.290 nan 0.000 0.551 109 G N 0.452 109.423 108.800 0.286 0.000 2.462 109 G HA2 0.171 4.131 3.960 0.001 0.000 0.220 109 G HA3 0.171 4.131 3.960 0.001 0.000 0.220 109 G C 1.841 177.007 174.900 0.444 0.000 1.121 109 G CA 1.987 47.279 45.100 0.320 0.000 0.758 109 G HN 1.741 nan 8.290 nan 0.000 0.559 110 G N 0.292 109.309 108.800 0.362 0.000 2.418 110 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 110 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 110 G C 1.588 176.809 174.900 0.536 0.000 1.158 110 G CA 0.822 46.170 45.100 0.414 0.000 0.771 110 G HN 0.287 nan 8.290 nan 0.000 0.545 111 F N 1.814 121.870 119.950 0.176 0.000 2.186 111 F HA 0.081 4.608 4.527 0.001 0.000 0.299 111 F C 2.477 178.399 175.800 0.205 0.000 1.090 111 F CA 1.191 59.245 58.000 0.090 0.000 1.307 111 F CB -0.526 38.251 39.000 -0.373 0.000 1.019 111 F HN 0.303 nan 8.300 nan 0.000 0.489 112 E N -0.204 120.225 120.200 0.381 0.000 2.150 112 E HA -0.209 4.141 4.350 0.001 0.000 0.193 112 E C 2.094 178.967 176.600 0.455 0.000 0.985 112 E CA 1.035 57.583 56.400 0.247 0.000 0.814 112 E CB -0.326 29.366 29.700 -0.013 0.000 0.752 112 E HN 0.292 nan 8.360 nan 0.000 0.466 113 L N 0.755 122.368 121.223 0.649 0.000 2.093 113 L HA -0.045 4.296 4.340 0.001 0.000 0.208 113 L C 2.131 179.290 176.870 0.482 0.000 1.085 113 L CA 1.792 57.012 54.840 0.633 0.000 0.755 113 L CB -0.485 41.892 42.059 0.530 0.000 0.904 113 L HN 0.014 nan 8.230 nan 0.000 0.435 114 A N -0.624 122.486 122.820 0.483 0.000 1.930 114 A HA -0.097 4.223 4.320 0.001 0.000 0.217 114 A C 2.219 179.920 177.584 0.195 0.000 1.175 114 A CA 1.642 53.843 52.037 0.273 0.000 0.627 114 A CB -0.810 18.299 19.000 0.182 0.000 0.815 114 A HN 0.475 nan 8.150 nan 0.000 0.443 115 L N -0.191 121.150 121.223 0.197 0.000 2.275 115 L HA -0.113 4.227 4.340 0.001 0.000 0.215 115 L C 2.502 179.426 176.870 0.090 0.000 1.119 115 L CA 1.092 55.974 54.840 0.071 0.000 0.790 115 L CB -0.254 41.775 42.059 -0.050 0.000 0.919 115 L HN 0.293 nan 8.230 nan 0.000 0.443 116 S N -1.318 114.487 115.700 0.174 0.000 2.453 116 S HA -0.048 4.423 4.470 0.001 0.000 0.231 116 S C 1.054 175.727 174.600 0.121 0.000 1.005 116 S CA 0.108 58.410 58.200 0.172 0.000 0.949 116 S CB -0.246 63.114 63.200 0.266 0.000 0.774 116 S HN 0.376 nan 8.310 nan 0.000 0.510 117 C N 2.464 121.834 119.300 0.117 0.000 2.580 117 C HA 0.180 4.640 4.460 0.001 0.000 0.371 117 C C 1.763 176.779 174.990 0.044 0.000 1.308 117 C CA -0.807 58.260 59.018 0.082 0.000 2.428 117 C CB 0.213 28.006 27.740 0.089 0.000 2.529 117 C HN 0.499 nan 8.230 nan 0.000 0.657 118 D N 0.076 120.493 120.400 0.029 0.000 2.194 118 D HA 0.095 4.736 4.640 0.001 0.000 0.204 118 D C 0.159 176.458 176.300 -0.003 0.000 0.964 118 D CA 1.279 55.285 54.000 0.010 0.000 0.846 118 D CB 0.175 40.979 40.800 0.006 0.000 0.962 118 D HN 0.422 nan 8.370 nan 0.000 0.490 119 L N 0.267 121.489 121.223 -0.001 0.000 2.393 119 L HA 0.512 4.853 4.340 0.001 0.000 0.260 119 L C -0.743 176.117 176.870 -0.017 0.000 1.002 119 L CA -0.749 54.082 54.840 -0.015 0.000 0.818 119 L CB 3.006 45.056 42.059 -0.014 0.000 1.369 119 L HN -0.285 nan 8.230 nan 0.000 0.412 120 I N 1.909 122.457 120.570 -0.036 0.000 2.499 120 I HA 0.419 4.589 4.170 0.001 0.000 0.288 120 I C -0.975 175.115 176.117 -0.044 0.000 1.048 120 I CA -0.770 60.501 61.300 -0.048 0.000 1.062 120 I CB 2.388 40.338 38.000 -0.083 0.000 1.238 120 I HN 0.147 nan 8.210 nan 0.000 0.426 121 V N 5.470 125.364 119.914 -0.034 0.000 2.384 121 V HA 0.721 4.842 4.120 0.001 0.000 0.287 121 V C 0.172 176.256 176.094 -0.017 0.000 1.020 121 V CA -0.400 61.887 62.300 -0.022 0.000 0.850 121 V CB 1.447 33.262 31.823 -0.014 0.000 0.987 121 V HN 0.816 nan 8.190 nan 0.000 0.436 122 A N 3.491 126.314 122.820 0.005 0.000 2.355 122 A HA 0.794 5.114 4.320 0.001 0.000 0.324 122 A C 0.093 177.678 177.584 0.001 0.000 1.117 122 A CA -0.490 51.563 52.037 0.027 0.000 0.785 122 A CB 1.693 20.791 19.000 0.163 0.000 1.254 122 A HN 0.810 nan 8.150 nan 0.000 0.453 123 S N 0.773 116.457 115.700 -0.028 0.000 2.562 123 S HA 0.188 4.658 4.470 0.001 0.000 0.281 123 S C 1.522 176.104 174.600 -0.030 0.000 1.333 123 S CA 0.184 58.365 58.200 -0.031 0.000 1.052 123 S CB 0.403 63.575 63.200 -0.046 0.000 0.884 123 S HN 1.645 nan 8.310 nan 0.000 0.506 124 S N 3.630 119.317 115.700 -0.021 0.000 2.500 124 S HA -0.040 4.431 4.470 0.001 0.000 0.239 124 S C 1.455 176.036 174.600 -0.032 0.000 0.989 124 S CA 0.680 58.870 58.200 -0.017 0.000 0.951 124 S CB -0.465 62.728 63.200 -0.011 0.000 0.759 124 S HN 0.970 nan 8.310 nan 0.000 0.523 125 A N 0.626 123.417 122.820 -0.049 0.000 2.308 125 A HA 0.753 5.074 4.320 0.001 0.000 0.217 125 A C 1.105 178.619 177.584 -0.117 0.000 1.216 125 A CA 0.168 52.167 52.037 -0.064 0.000 0.864 125 A CB -0.544 18.425 19.000 -0.052 0.000 0.902 125 A HN 0.748 nan 8.150 nan 0.000 0.499 126 A N 0.173 122.899 122.820 -0.156 0.000 2.425 126 A HA 0.498 4.819 4.320 0.001 0.000 0.242 126 A C 0.057 177.392 177.584 -0.414 0.000 1.077 126 A CA 0.141 51.983 52.037 -0.326 0.000 0.781 126 A CB 0.146 18.908 19.000 -0.396 0.000 1.020 126 A HN 0.480 nan 8.150 nan 0.000 0.494 127 E N -0.219 119.604 120.200 -0.628 0.000 2.292 127 E HA 0.538 4.888 4.350 0.001 0.000 0.272 127 E C -1.761 174.308 176.600 -0.885 0.000 0.881 127 E CA -0.213 55.863 56.400 -0.539 0.000 0.754 127 E CB 1.760 31.294 29.700 -0.277 0.000 1.201 127 E HN 0.533 nan 8.360 nan 0.000 0.425 128 F N 0.601 120.233 119.950 -0.531 0.000 2.538 128 F HA 0.832 5.360 4.527 0.001 0.000 0.325 128 F C 0.780 176.133 175.800 -0.745 0.000 1.066 128 F CA -0.392 57.032 58.000 -0.960 0.000 0.946 128 F CB 2.450 40.489 39.000 -1.603 0.000 1.199 128 F HN 0.532 nan 8.300 nan 0.000 0.473 129 G N 0.525 109.002 108.800 -0.539 0.000 2.338 129 G HA2 0.476 4.437 3.960 0.001 0.000 0.295 129 G HA3 0.476 4.437 3.960 0.001 0.000 0.295 129 G C -2.386 172.403 174.900 -0.185 0.000 1.461 129 G CA -0.832 44.170 45.100 -0.162 0.000 0.817 129 G HN 0.263 nan 8.290 nan 0.000 0.556 130 F N 1.643 121.780 119.950 0.313 0.000 2.564 130 F HA 0.413 4.941 4.527 0.001 0.000 0.368 130 F C -1.431 174.480 175.800 0.184 0.000 1.127 130 F CA -2.223 55.919 58.000 0.238 0.000 1.170 130 F CB 2.604 41.724 39.000 0.201 0.000 1.397 130 F HN 0.238 nan 8.300 nan 0.000 0.493 131 P HA -0.025 nan 4.420 nan 0.000 0.245 131 P C 0.820 178.231 177.300 0.185 0.000 1.212 131 P CA 0.648 63.870 63.100 0.203 0.000 0.774 131 P CB 0.476 32.261 31.700 0.142 0.000 0.999 132 E N 0.472 120.801 120.200 0.214 0.000 2.108 132 E HA -0.189 4.161 4.350 0.001 0.000 0.203 132 E C 2.036 178.709 176.600 0.123 0.000 1.022 132 E CA 1.370 57.863 56.400 0.156 0.000 0.823 132 E CB -1.459 28.326 29.700 0.141 0.000 0.744 132 E HN 0.037 nan 8.360 nan 0.000 0.456 133 V N 1.565 121.563 119.914 0.140 0.000 2.380 133 V HA -0.293 3.827 4.120 0.001 0.000 0.251 133 V C 1.263 177.409 176.094 0.087 0.000 1.063 133 V CA 2.105 64.474 62.300 0.115 0.000 1.055 133 V CB -0.360 31.555 31.823 0.153 0.000 0.657 133 V HN 0.329 nan 8.190 nan 0.000 0.455 134 N N -0.058 118.699 118.700 0.096 0.000 2.571 134 N HA 0.044 4.784 4.740 0.001 0.000 0.189 134 N C 1.146 176.693 175.510 0.060 0.000 1.154 134 N CA 0.852 53.945 53.050 0.071 0.000 0.907 134 N CB -0.015 38.519 38.487 0.077 0.000 0.977 134 N HN 0.487 nan 8.380 nan 0.000 0.449 135 L N -0.867 120.397 121.223 0.067 0.000 2.857 135 L HA 0.262 4.602 4.340 0.001 0.000 0.249 135 L C 1.057 177.957 176.870 0.049 0.000 1.172 135 L CA -0.093 54.782 54.840 0.059 0.000 0.980 135 L CB 0.089 42.189 42.059 0.069 0.000 1.299 135 L HN 0.095 nan 8.230 nan 0.000 0.535 136 G N 0.804 109.630 108.800 0.044 0.000 2.179 136 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 136 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 136 G C 0.299 175.221 174.900 0.037 0.000 0.977 136 G CA 0.467 45.587 45.100 0.033 0.000 0.641 136 G HN 0.288 nan 8.290 nan 0.000 0.533 137 V N -2.996 116.947 119.914 0.049 0.000 4.781 137 V HA 0.987 5.107 4.120 0.001 0.000 0.288 137 V C 0.286 176.406 176.094 0.044 0.000 1.442 137 V CA -0.057 62.270 62.300 0.045 0.000 0.846 137 V CB 1.615 33.470 31.823 0.053 0.000 1.330 137 V HN 1.266 nan 8.190 nan 0.000 0.450 138 M N -2.011 117.603 119.600 0.023 0.000 2.949 138 M HA 0.740 5.220 4.480 0.001 0.000 0.270 138 M C -3.284 172.975 176.300 -0.067 0.000 1.221 138 M CA -1.582 53.711 55.300 -0.012 0.000 0.818 138 M CB 1.475 34.052 32.600 -0.038 0.000 1.635 138 M HN 0.343 nan 8.290 nan 0.000 0.492 139 P HA 0.309 nan 4.420 nan 0.000 0.271 139 P C 0.141 177.236 177.300 -0.342 0.000 1.216 139 P CA 0.129 63.072 63.100 -0.262 0.000 0.776 139 P CB 0.736 32.080 31.700 -0.594 0.000 0.881 140 G N 1.267 109.811 108.800 -0.427 0.000 3.274 140 G HA2 0.320 4.280 3.960 0.001 0.000 0.250 140 G HA3 0.320 4.280 3.960 0.001 0.000 0.250 140 G C 0.488 174.550 174.900 -1.396 0.000 1.024 140 G CA 0.121 44.736 45.100 -0.807 0.000 0.840 140 G HN 0.576 nan 8.290 nan 0.000 0.522 141 A N 0.069 122.320 122.820 -0.949 0.000 2.911 141 A HA 0.592 4.913 4.320 0.001 0.000 0.304 141 A C 1.511 178.734 177.584 -0.601 0.000 1.144 141 A CA 0.637 52.084 52.037 -0.985 0.000 0.988 141 A CB -0.591 17.421 19.000 -1.647 0.000 1.141 141 A HN 1.390 nan 8.150 nan 0.000 0.552 142 G N -1.039 107.480 108.800 -0.469 0.000 2.195 142 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 142 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 142 G C 1.428 176.134 174.900 -0.324 0.000 0.984 142 G CA 0.700 45.616 45.100 -0.307 0.000 0.633 142 G HN 1.436 nan 8.290 nan 0.000 0.525 143 G N 0.751 109.296 108.800 -0.425 0.000 2.529 143 G HA2 -0.121 3.840 3.960 0.001 0.000 0.219 143 G HA3 -0.121 3.840 3.960 0.001 0.000 0.219 143 G C 2.042 176.535 174.900 -0.678 0.000 1.177 143 G CA 3.073 47.795 45.100 -0.630 0.000 0.773 143 G HN 1.631 nan 8.290 nan 0.000 0.573 144 T N -1.811 112.388 114.554 -0.591 0.000 2.833 144 T HA -0.075 4.275 4.350 0.001 0.000 0.269 144 T C 2.222 176.753 174.700 -0.282 0.000 1.054 144 T CA 1.713 63.563 62.100 -0.418 0.000 1.135 144 T CB -0.138 68.534 68.868 -0.327 0.000 0.869 144 T HN 0.258 nan 8.240 nan 0.000 0.466 145 Q N 1.241 120.888 119.800 -0.256 0.000 2.008 145 Q HA 0.151 4.492 4.340 0.001 0.000 0.196 145 Q C 2.701 178.608 176.000 -0.155 0.000 0.973 145 Q CA 1.139 56.833 55.803 -0.181 0.000 0.826 145 Q CB -0.403 28.238 28.738 -0.160 0.000 0.894 145 Q HN 0.586 nan 8.270 nan 0.000 0.439 146 R N 0.351 120.751 120.500 -0.165 0.000 2.081 146 R HA -0.103 4.237 4.340 0.001 0.000 0.235 146 R C 2.377 178.593 176.300 -0.140 0.000 1.131 146 R CA 0.886 56.905 56.100 -0.135 0.000 0.960 146 R CB -0.465 29.759 30.300 -0.128 0.000 0.856 146 R HN 0.103 nan 8.270 nan 0.000 0.436 147 L N 0.760 121.879 121.223 -0.172 0.000 2.017 147 L HA -0.160 4.180 4.340 0.001 0.000 0.208 147 L C 1.997 178.817 176.870 -0.083 0.000 1.073 147 L CA 1.965 56.730 54.840 -0.124 0.000 0.745 147 L CB -0.681 41.334 42.059 -0.073 0.000 0.894 147 L HN 0.091 nan 8.230 nan 0.000 0.432 148 T N -0.559 113.934 114.554 -0.102 0.000 2.746 148 T HA -0.197 4.154 4.350 0.001 0.000 0.267 148 T C 1.865 176.524 174.700 -0.068 0.000 1.039 148 T CA 1.610 63.660 62.100 -0.083 0.000 1.142 148 T CB -0.167 68.637 68.868 -0.106 0.000 0.866 148 T HN 0.342 nan 8.240 nan 0.000 0.444 149 K N 0.516 120.872 120.400 -0.074 0.000 2.211 149 K HA 0.088 4.409 4.320 0.001 0.000 0.203 149 K C 2.101 178.671 176.600 -0.051 0.000 1.050 149 K CA 0.811 57.062 56.287 -0.060 0.000 0.945 149 K CB -0.170 32.293 32.500 -0.061 0.000 0.732 149 K HN 0.322 nan 8.250 nan 0.000 0.451 150 L N 0.410 121.599 121.223 -0.056 0.000 2.162 150 L HA 0.025 4.365 4.340 0.001 0.000 0.205 150 L C 2.069 178.919 176.870 -0.034 0.000 1.086 150 L CA 0.779 55.589 54.840 -0.050 0.000 0.778 150 L CB 0.015 42.035 42.059 -0.065 0.000 0.928 150 L HN 0.209 nan 8.230 nan 0.000 0.446 151 I N -3.866 116.690 120.570 -0.023 0.000 4.240 151 I HA 0.520 4.690 4.170 0.001 0.000 0.331 151 I C 0.564 176.686 176.117 0.009 0.000 1.381 151 I CA -0.153 61.149 61.300 0.004 0.000 1.136 151 I CB 0.426 38.447 38.000 0.035 0.000 1.137 151 I HN 0.101 nan 8.210 nan 0.000 0.411 152 G N 2.908 111.700 108.800 -0.013 0.000 2.712 152 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 152 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 152 G C -2.210 172.670 174.900 -0.035 0.000 1.321 152 G CA -0.219 44.868 45.100 -0.022 0.000 0.813 152 G HN 0.099 nan 8.290 nan 0.000 0.599 153 P HA -0.080 nan 4.420 nan 0.000 0.219 153 P C 1.608 178.837 177.300 -0.118 0.000 1.150 153 P CA 1.212 64.253 63.100 -0.099 0.000 0.814 153 P CB 0.112 31.752 31.700 -0.101 0.000 0.787 154 K N 0.614 120.967 120.400 -0.079 0.000 1.985 154 K HA -0.089 4.231 4.320 0.001 0.000 0.210 154 K C 2.389 178.950 176.600 -0.064 0.000 1.047 154 K CA 1.350 57.590 56.287 -0.079 0.000 0.932 154 K CB -0.578 31.897 32.500 -0.041 0.000 0.716 154 K HN 0.202 nan 8.250 nan 0.000 0.439 155 R N 0.407 120.909 120.500 0.005 0.000 2.092 155 R HA -0.017 4.323 4.340 0.001 0.000 0.231 155 R C 2.439 178.849 176.300 0.183 0.000 1.119 155 R CA 1.063 57.220 56.100 0.095 0.000 0.970 155 R CB -0.385 30.023 30.300 0.180 0.000 0.864 155 R HN 0.192 nan 8.270 nan 0.000 0.440 156 A N 1.498 124.380 122.820 0.104 0.000 1.877 156 A HA -0.142 4.178 4.320 0.001 0.000 0.216 156 A C 2.186 179.767 177.584 -0.004 0.000 1.186 156 A CA 1.159 53.259 52.037 0.106 0.000 0.620 156 A CB -0.606 18.384 19.000 -0.016 0.000 0.822 156 A HN 0.187 nan 8.150 nan 0.000 0.443 157 L N -0.866 120.228 121.223 -0.216 0.000 2.079 157 L HA -0.223 4.117 4.340 0.001 0.000 0.210 157 L C 2.694 179.370 176.870 -0.324 0.000 1.081 157 L CA 1.827 56.351 54.840 -0.527 0.000 0.752 157 L CB -0.431 41.098 42.059 -0.883 0.000 0.896 157 L HN 0.604 nan 8.230 nan 0.000 0.433 158 E N -0.443 119.652 120.200 -0.173 0.000 2.077 158 E HA -0.248 4.103 4.350 0.001 0.000 0.193 158 E C 2.091 178.605 176.600 -0.143 0.000 0.989 158 E CA 1.655 57.962 56.400 -0.154 0.000 0.800 158 E CB -0.131 29.392 29.700 -0.295 0.000 0.746 158 E HN 0.457 nan 8.360 nan 0.000 0.452 159 W N 0.558 121.904 121.300 0.077 0.000 2.409 159 W HA -0.029 4.632 4.660 0.001 0.000 0.299 159 W C 2.226 178.862 176.519 0.194 0.000 1.203 159 W CA 0.335 57.769 57.345 0.149 0.000 1.298 159 W CB -0.303 29.270 29.460 0.189 0.000 1.127 159 W HN 0.081 nan 8.180 nan 0.000 0.528 160 L N -1.486 119.939 121.223 0.336 0.000 2.093 160 L HA -0.186 4.154 4.340 0.001 0.000 0.208 160 L C 2.211 179.263 176.870 0.303 0.000 1.085 160 L CA 0.936 55.920 54.840 0.239 0.000 0.755 160 L CB -0.766 41.301 42.059 0.012 0.000 0.904 160 L HN 0.108 nan 8.230 nan 0.000 0.435 161 W N 0.233 121.578 121.300 0.075 0.000 2.518 161 W HA -0.050 4.610 4.660 0.001 0.000 0.273 161 W C 2.757 179.299 176.519 0.037 0.000 1.247 161 W CA 1.557 58.923 57.345 0.035 0.000 1.288 161 W CB -0.933 28.529 29.460 0.002 0.000 1.107 161 W HN 0.314 nan 8.180 nan 0.000 0.586 162 T N -4.486 110.226 114.554 0.264 0.000 3.040 162 T HA 0.300 4.651 4.350 0.001 0.000 0.252 162 T C 1.764 176.567 174.700 0.171 0.000 1.064 162 T CA 0.907 63.099 62.100 0.153 0.000 1.110 162 T CB -0.023 68.880 68.868 0.059 0.000 0.921 162 T HN 0.192 nan 8.240 nan 0.000 0.480 163 G N 1.816 110.766 108.800 0.251 0.000 2.153 163 G HA2 -0.043 3.917 3.960 0.001 0.000 0.252 163 G HA3 -0.043 3.917 3.960 0.001 0.000 0.252 163 G C 0.326 175.383 174.900 0.261 0.000 0.994 163 G CA 0.117 45.379 45.100 0.270 0.000 0.698 163 G HN 1.184 nan 8.290 nan 0.000 0.521 164 A N -0.327 122.665 122.820 0.286 0.000 2.406 164 A HA 0.687 5.007 4.320 0.001 0.000 0.243 164 A C 0.872 178.720 177.584 0.441 0.000 1.082 164 A CA 0.115 52.327 52.037 0.291 0.000 0.786 164 A CB 0.334 19.436 19.000 0.171 0.000 1.029 164 A HN 0.541 nan 8.150 nan 0.000 0.495 165 R N 0.414 121.101 120.500 0.313 0.000 2.349 165 R HA 0.413 4.753 4.340 0.001 0.000 0.299 165 R C -0.332 176.110 176.300 0.237 0.000 1.027 165 R CA -0.174 56.038 56.100 0.188 0.000 0.958 165 R CB 1.153 31.490 30.300 0.062 0.000 1.047 165 R HN 0.817 nan 8.270 nan 0.000 0.468 166 M N 2.249 121.801 119.600 -0.079 0.000 2.268 166 M HA 0.208 4.689 4.480 0.001 0.000 0.344 166 M C -0.211 176.031 176.300 -0.097 0.000 1.106 166 M CA -0.432 54.707 55.300 -0.268 0.000 1.010 166 M CB 1.667 33.744 32.600 -0.872 0.000 1.649 166 M HN 0.736 nan 8.290 nan 0.000 0.443 167 S N 3.714 119.404 115.700 -0.017 0.000 2.585 167 S HA 0.385 4.856 4.470 0.001 0.000 0.273 167 S C 1.023 175.647 174.600 0.041 0.000 1.339 167 S CA -0.132 58.071 58.200 0.004 0.000 1.028 167 S CB 1.309 64.523 63.200 0.023 0.000 0.906 167 S HN 0.836 nan 8.310 nan 0.000 0.528 168 A N 1.886 124.747 122.820 0.068 0.000 1.972 168 A HA -0.104 4.216 4.320 0.001 0.000 0.219 168 A C 2.167 179.770 177.584 0.032 0.000 1.169 168 A CA 1.766 53.886 52.037 0.138 0.000 0.635 168 A CB -0.837 18.224 19.000 0.101 0.000 0.810 168 A HN 0.966 nan 8.150 nan 0.000 0.446 169 K N -0.244 120.165 120.400 0.015 0.000 2.026 169 K HA -0.219 4.101 4.320 0.001 0.000 0.208 169 K C 2.088 178.684 176.600 -0.007 0.000 1.048 169 K CA 1.800 58.089 56.287 0.003 0.000 0.929 169 K CB -0.189 32.317 32.500 0.011 0.000 0.713 169 K HN 0.606 nan 8.250 nan 0.000 0.439 170 E N -0.233 119.964 120.200 -0.004 0.000 2.106 170 E HA -0.164 4.187 4.350 0.001 0.000 0.192 170 E C 1.723 178.280 176.600 -0.070 0.000 0.984 170 E CA 0.981 57.377 56.400 -0.007 0.000 0.806 170 E CB -0.116 29.605 29.700 0.036 0.000 0.750 170 E HN 0.426 nan 8.360 nan 0.000 0.458 171 A N 1.085 123.825 122.820 -0.134 0.000 1.940 171 A HA -0.265 4.055 4.320 0.001 0.000 0.219 171 A C 2.032 179.512 177.584 -0.173 0.000 1.176 171 A CA 1.915 53.807 52.037 -0.241 0.000 0.631 171 A CB -0.647 18.087 19.000 -0.444 0.000 0.814 171 A HN 0.465 nan 8.150 nan 0.000 0.446 172 E N 0.183 120.317 120.200 -0.110 0.000 2.046 172 E HA -0.216 4.134 4.350 0.001 0.000 0.190 172 E C 1.985 178.552 176.600 -0.054 0.000 0.982 172 E CA 1.666 58.019 56.400 -0.077 0.000 0.800 172 E CB -0.491 29.181 29.700 -0.047 0.000 0.756 172 E HN 0.700 nan 8.360 nan 0.000 0.449 173 Q N 0.053 119.832 119.800 -0.036 0.000 2.170 173 Q HA -0.074 4.266 4.340 0.001 0.000 0.203 173 Q C 2.209 178.198 176.000 -0.019 0.000 0.976 173 Q CA 1.340 57.133 55.803 -0.017 0.000 0.858 173 Q CB -0.112 28.628 28.738 0.003 0.000 0.907 173 Q HN 0.386 nan 8.270 nan 0.000 0.433 174 L N -0.917 120.285 121.223 -0.034 0.000 2.492 174 L HA 0.079 4.419 4.340 0.001 0.000 0.223 174 L C 1.199 178.041 176.870 -0.046 0.000 1.132 174 L CA 0.529 55.350 54.840 -0.031 0.000 0.850 174 L CB -0.081 41.951 42.059 -0.044 0.000 0.966 174 L HN 0.456 nan 8.230 nan 0.000 0.454 175 G N -0.092 108.673 108.800 -0.060 0.000 2.141 175 G HA2 -0.275 3.685 3.960 0.001 0.000 0.242 175 G HA3 -0.275 3.685 3.960 0.001 0.000 0.242 175 G C 0.724 175.575 174.900 -0.082 0.000 0.982 175 G CA 0.374 45.438 45.100 -0.060 0.000 0.662 175 G HN 0.339 nan 8.290 nan 0.000 0.527 176 I N -0.482 120.017 120.570 -0.119 0.000 2.429 176 I HA 0.112 4.283 4.170 0.001 0.000 0.247 176 I C 1.190 177.196 176.117 -0.184 0.000 1.099 176 I CA 0.707 61.915 61.300 -0.154 0.000 1.422 176 I CB 0.076 37.951 38.000 -0.208 0.000 1.112 176 I HN 0.068 nan 8.210 nan 0.000 0.430 177 V N 2.227 122.017 119.914 -0.207 0.000 2.472 177 V HA 0.174 4.295 4.120 0.001 0.000 0.290 177 V C 0.737 176.771 176.094 -0.099 0.000 1.037 177 V CA -0.453 61.740 62.300 -0.177 0.000 0.908 177 V CB 1.540 33.242 31.823 -0.202 0.000 0.985 177 V HN 0.241 nan 8.190 nan 0.000 0.454 178 N N 3.460 122.117 118.700 -0.072 0.000 2.290 178 N HA 0.100 4.840 4.740 0.001 0.000 0.179 178 N C 0.419 175.907 175.510 -0.036 0.000 1.016 178 N CA 0.749 53.770 53.050 -0.048 0.000 0.871 178 N CB 0.392 38.856 38.487 -0.037 0.000 0.987 178 N HN 0.577 nan 8.380 nan 0.000 0.431 179 R N -0.175 120.305 120.500 -0.033 0.000 2.680 179 R HA 0.541 4.881 4.340 0.001 0.000 0.269 179 R C -1.440 174.850 176.300 -0.016 0.000 1.026 179 R CA -0.598 55.489 56.100 -0.022 0.000 0.889 179 R CB 2.527 32.817 30.300 -0.016 0.000 1.241 179 R HN -0.245 nan 8.270 nan 0.000 0.463 180 V N 2.370 122.278 119.914 -0.011 0.000 2.531 180 V HA 0.596 4.716 4.120 0.001 0.000 0.301 180 V C -0.202 175.888 176.094 -0.005 0.000 1.034 180 V CA -0.704 61.593 62.300 -0.005 0.000 0.865 180 V CB 1.771 33.592 31.823 -0.002 0.000 0.995 180 V HN 0.654 nan 8.190 nan 0.000 0.424 181 V N 1.310 121.220 119.914 -0.005 0.000 3.156 181 V HA 0.747 4.868 4.120 0.001 0.000 0.310 181 V C 0.000 176.090 176.094 -0.007 0.000 1.234 181 V CA -0.808 61.489 62.300 -0.005 0.000 1.065 181 V CB 1.996 33.817 31.823 -0.005 0.000 1.088 181 V HN 0.653 nan 8.190 nan 0.000 0.451 182 S N 1.970 117.666 115.700 -0.006 0.000 2.572 182 S HA 0.281 4.751 4.470 0.001 0.000 0.279 182 S C -1.716 172.879 174.600 -0.008 0.000 1.341 182 S CA -0.046 58.150 58.200 -0.007 0.000 1.043 182 S CB 1.017 64.214 63.200 -0.005 0.000 0.887 182 S HN 0.818 nan 8.310 nan 0.000 0.516 183 P HA -0.222 nan 4.420 nan 0.000 0.215 183 P C 1.526 178.823 177.300 -0.006 0.000 1.163 183 P CA 1.167 64.260 63.100 -0.012 0.000 0.894 183 P CB 0.019 31.710 31.700 -0.015 0.000 0.791 184 E N -0.100 120.098 120.200 -0.004 0.000 2.478 184 E HA -0.108 4.243 4.350 0.001 0.000 0.198 184 E C 1.304 177.904 176.600 0.000 0.000 1.046 184 E CA 0.913 57.312 56.400 -0.001 0.000 0.870 184 E CB -0.839 28.860 29.700 -0.001 0.000 0.818 184 E HN 0.337 nan 8.360 nan 0.000 0.527 185 L N 0.378 121.600 121.223 -0.001 0.000 2.766 185 L HA 0.132 4.472 4.340 0.001 0.000 0.242 185 L C 1.895 178.765 176.870 0.001 0.000 1.136 185 L CA -0.313 54.527 54.840 -0.000 0.000 0.933 185 L CB 0.034 42.093 42.059 -0.001 0.000 1.241 185 L HN 0.038 nan 8.230 nan 0.000 0.522 186 L N 0.613 121.836 121.223 0.001 0.000 1.963 186 L HA -0.247 4.094 4.340 0.001 0.000 0.220 186 L C 2.444 179.318 176.870 0.007 0.000 1.076 186 L CA 2.201 57.043 54.840 0.003 0.000 0.772 186 L CB -0.334 41.728 42.059 0.005 0.000 0.892 186 L HN 0.213 nan 8.230 nan 0.000 0.435 187 M N -0.787 118.820 119.600 0.011 0.000 2.229 187 M HA -0.178 4.302 4.480 0.001 0.000 0.264 187 M C 2.208 178.512 176.300 0.006 0.000 1.063 187 M CA 1.479 56.787 55.300 0.012 0.000 1.114 187 M CB -1.280 31.329 32.600 0.015 0.000 1.387 187 M HN 0.497 nan 8.290 nan 0.000 0.420 188 E N 0.271 120.473 120.200 0.004 0.000 2.038 188 E HA -0.211 4.139 4.350 0.001 0.000 0.195 188 E C 1.815 178.415 176.600 0.000 0.000 1.000 188 E CA 1.188 57.589 56.400 0.002 0.000 0.803 188 E CB 0.213 29.913 29.700 0.001 0.000 0.750 188 E HN 0.346 nan 8.360 nan 0.000 0.448 189 E N -0.065 120.135 120.200 0.000 0.000 2.051 189 E HA -0.134 4.216 4.350 0.001 0.000 0.192 189 E C 2.218 178.817 176.600 -0.002 0.000 0.991 189 E CA 1.573 57.972 56.400 -0.001 0.000 0.799 189 E CB -0.452 29.246 29.700 -0.002 0.000 0.748 189 E HN 0.309 nan 8.360 nan 0.000 0.449 190 T N 1.468 116.021 114.554 -0.000 0.000 2.746 190 T HA -0.121 4.229 4.350 0.001 0.000 0.267 190 T C 1.814 176.512 174.700 -0.004 0.000 1.039 190 T CA 1.143 63.243 62.100 -0.001 0.000 1.142 190 T CB -0.056 68.816 68.868 0.006 0.000 0.866 190 T HN 0.047 nan 8.240 nan 0.000 0.444 191 M N 0.778 120.376 119.600 -0.004 0.000 2.296 191 M HA 0.073 4.554 4.480 0.001 0.000 0.265 191 M C 2.237 178.532 176.300 -0.009 0.000 1.064 191 M CA 1.082 56.376 55.300 -0.010 0.000 1.109 191 M CB -1.008 31.588 32.600 -0.008 0.000 1.396 191 M HN 0.200 nan 8.290 nan 0.000 0.430 192 R N 0.247 120.743 120.500 -0.006 0.000 2.073 192 R HA -0.141 4.199 4.340 0.001 0.000 0.229 192 R C 2.182 178.479 176.300 -0.005 0.000 1.120 192 R CA 1.079 57.176 56.100 -0.004 0.000 0.967 192 R CB -0.289 30.009 30.300 -0.002 0.000 0.862 192 R HN 0.255 nan 8.270 nan 0.000 0.436 193 L N 0.833 122.052 121.223 -0.006 0.000 2.046 193 L HA -0.023 4.318 4.340 0.001 0.000 0.208 193 L C 2.257 179.120 176.870 -0.010 0.000 1.077 193 L CA 2.173 57.009 54.840 -0.007 0.000 0.747 193 L CB -0.711 41.344 42.059 -0.008 0.000 0.896 193 L HN 0.243 nan 8.230 nan 0.000 0.432 194 A N -0.467 122.344 122.820 -0.014 0.000 1.902 194 A HA -0.072 4.248 4.320 0.001 0.000 0.217 194 A C 2.343 179.914 177.584 -0.022 0.000 1.181 194 A CA 1.568 53.592 52.037 -0.022 0.000 0.623 194 A CB -1.615 17.367 19.000 -0.030 0.000 0.818 194 A HN 0.539 nan 8.150 nan 0.000 0.443 195 G N -0.586 108.203 108.800 -0.017 0.000 2.418 195 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 195 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 195 G C 1.760 176.657 174.900 -0.004 0.000 1.158 195 G CA 0.842 45.934 45.100 -0.012 0.000 0.771 195 G HN 0.567 nan 8.290 nan 0.000 0.545 196 R N -0.231 120.268 120.500 -0.002 0.000 2.081 196 R HA 0.093 4.433 4.340 0.001 0.000 0.235 196 R C 2.606 178.907 176.300 0.003 0.000 1.131 196 R CA 0.808 56.911 56.100 0.005 0.000 0.960 196 R CB -0.525 29.778 30.300 0.005 0.000 0.856 196 R HN 0.323 nan 8.270 nan 0.000 0.436 197 L N 0.314 121.532 121.223 -0.008 0.000 2.083 197 L HA -0.117 4.224 4.340 0.001 0.000 0.209 197 L C 2.555 179.414 176.870 -0.018 0.000 1.083 197 L CA 1.022 55.853 54.840 -0.016 0.000 0.752 197 L CB -0.529 41.517 42.059 -0.021 0.000 0.899 197 L HN 0.242 nan 8.230 nan 0.000 0.433 198 A N -0.733 122.078 122.820 -0.015 0.000 2.125 198 A HA -0.144 4.177 4.320 0.001 0.000 0.219 198 A C 1.974 179.560 177.584 0.004 0.000 1.156 198 A CA 1.198 53.227 52.037 -0.014 0.000 0.671 198 A CB -0.208 18.781 19.000 -0.019 0.000 0.794 198 A HN 0.324 nan 8.150 nan 0.000 0.459 199 E N 0.070 120.280 120.200 0.018 0.000 2.474 199 E HA 0.038 4.388 4.350 0.001 0.000 0.194 199 E C 0.264 176.909 176.600 0.076 0.000 1.041 199 E CA 0.141 56.574 56.400 0.055 0.000 0.874 199 E CB -0.003 29.733 29.700 0.060 0.000 0.914 199 E HN 0.580 nan 8.360 nan 0.000 0.498 200 Q N 0.894 120.696 119.800 0.003 0.000 2.368 200 Q HA 0.226 4.566 4.340 0.001 0.000 0.237 200 Q C -2.255 173.626 176.000 -0.198 0.000 0.987 200 Q CA -2.158 53.594 55.803 -0.084 0.000 0.896 200 Q CB -0.175 28.508 28.738 -0.091 0.000 1.241 200 Q HN -0.080 nan 8.270 nan 0.000 0.485 201 P HA 0.024 nan 4.420 nan 0.000 0.261 201 P C -1.924 175.220 177.300 -0.259 0.000 1.203 201 P CA -0.789 61.987 63.100 -0.540 0.000 0.767 201 P CB 0.172 31.322 31.700 -0.916 0.000 0.785 202 P HA -0.192 nan 4.420 nan 0.000 0.216 202 P C 1.420 178.668 177.300 -0.087 0.000 1.157 202 P CA 1.350 64.398 63.100 -0.087 0.000 0.880 202 P CB -0.102 31.570 31.700 -0.048 0.000 0.791 203 L N -1.448 119.715 121.223 -0.100 0.000 2.093 203 L HA -0.164 4.176 4.340 0.001 0.000 0.208 203 L C 2.436 179.247 176.870 -0.098 0.000 1.085 203 L CA 1.480 56.269 54.840 -0.085 0.000 0.755 203 L CB -0.958 41.050 42.059 -0.086 0.000 0.904 203 L HN -0.036 nan 8.230 nan 0.000 0.435 204 A N -0.073 122.659 122.820 -0.146 0.000 1.898 204 A HA -0.147 4.173 4.320 0.001 0.000 0.216 204 A C 2.202 179.731 177.584 -0.093 0.000 1.181 204 A CA 1.215 53.171 52.037 -0.136 0.000 0.620 204 A CB -0.589 18.289 19.000 -0.202 0.000 0.819 204 A HN 0.347 nan 8.150 nan 0.000 0.442 205 L N -1.077 120.088 121.223 -0.096 0.000 2.046 205 L HA -0.184 4.157 4.340 0.001 0.000 0.208 205 L C 2.821 179.669 176.870 -0.036 0.000 1.077 205 L CA 1.781 56.584 54.840 -0.063 0.000 0.747 205 L CB -0.579 41.444 42.059 -0.061 0.000 0.896 205 L HN 0.486 nan 8.230 nan 0.000 0.432 206 R N 0.407 120.887 120.500 -0.034 0.000 2.080 206 R HA -0.198 4.142 4.340 0.001 0.000 0.236 206 R C 2.243 178.546 176.300 0.005 0.000 1.137 206 R CA 1.609 57.702 56.100 -0.011 0.000 0.943 206 R CB -0.157 30.136 30.300 -0.012 0.000 0.846 206 R HN 0.178 nan 8.270 nan 0.000 0.431 207 L N 0.653 121.873 121.223 -0.006 0.000 2.217 207 L HA -0.028 4.312 4.340 0.001 0.000 0.211 207 L C 2.128 179.014 176.870 0.028 0.000 1.107 207 L CA 1.222 56.069 54.840 0.011 0.000 0.783 207 L CB -0.304 41.742 42.059 -0.022 0.000 0.919 207 L HN 0.263 nan 8.230 nan 0.000 0.442 208 I N -0.690 119.883 120.570 0.005 0.000 2.233 208 I HA -0.289 3.881 4.170 0.001 0.000 0.243 208 I C 2.540 178.664 176.117 0.010 0.000 1.093 208 I CA 0.990 62.295 61.300 0.007 0.000 1.380 208 I CB -0.215 37.777 38.000 -0.013 0.000 1.067 208 I HN 0.259 nan 8.210 nan 0.000 0.413 209 K N 1.356 121.759 120.400 0.005 0.000 2.063 209 K HA -0.240 4.080 4.320 0.001 0.000 0.208 209 K C 1.888 178.491 176.600 0.006 0.000 1.048 209 K CA 1.764 58.052 56.287 0.001 0.000 0.928 209 K CB -0.035 32.467 32.500 0.002 0.000 0.713 209 K HN 0.339 nan 8.250 nan 0.000 0.442 210 E N -0.041 120.183 120.200 0.041 0.000 2.051 210 E HA -0.193 4.158 4.350 0.001 0.000 0.192 210 E C 2.049 178.668 176.600 0.032 0.000 0.991 210 E CA 1.070 57.507 56.400 0.061 0.000 0.799 210 E CB -0.160 29.663 29.700 0.205 0.000 0.748 210 E HN 0.469 nan 8.360 nan 0.000 0.449 211 A N 1.053 123.944 122.820 0.117 0.000 1.902 211 A HA -0.153 4.168 4.320 0.001 0.000 0.217 211 A C 2.511 180.065 177.584 -0.051 0.000 1.181 211 A CA 1.241 53.330 52.037 0.087 0.000 0.623 211 A CB -0.674 18.380 19.000 0.090 0.000 0.818 211 A HN 0.121 nan 8.150 nan 0.000 0.443 212 V N 0.040 119.931 119.914 -0.039 0.000 2.427 212 V HA -0.303 3.818 4.120 0.001 0.000 0.248 212 V C 2.600 178.641 176.094 -0.087 0.000 1.051 212 V CA 2.179 64.445 62.300 -0.055 0.000 1.048 212 V CB -0.889 30.912 31.823 -0.035 0.000 0.666 212 V HN 0.650 nan 8.190 nan 0.000 0.456 213 Q N -0.419 119.319 119.800 -0.104 0.000 2.119 213 Q HA -0.174 4.167 4.340 0.001 0.000 0.201 213 Q C 2.307 178.186 176.000 -0.202 0.000 0.972 213 Q CA 1.035 56.765 55.803 -0.122 0.000 0.847 213 Q CB -0.170 28.503 28.738 -0.108 0.000 0.903 213 Q HN 0.472 nan 8.270 nan 0.000 0.433 214 K N 0.589 120.769 120.400 -0.367 0.000 2.155 214 K HA -0.010 4.310 4.320 0.001 0.000 0.203 214 K C 1.935 178.319 176.600 -0.360 0.000 1.052 214 K CA 1.074 56.961 56.287 -0.667 0.000 0.948 214 K CB -0.384 31.365 32.500 -1.251 0.000 0.728 214 K HN 0.164 nan 8.250 nan 0.000 0.448 215 A N 1.116 123.812 122.820 -0.207 0.000 2.019 215 A HA -0.090 4.230 4.320 0.001 0.000 0.219 215 A C 2.429 179.986 177.584 -0.045 0.000 1.164 215 A CA 1.253 53.235 52.037 -0.092 0.000 0.644 215 A CB -0.505 18.456 19.000 -0.065 0.000 0.805 215 A HN 0.053 nan 8.150 nan 0.000 0.449 216 V N 0.351 120.231 119.914 -0.055 0.000 2.358 216 V HA -0.181 3.939 4.120 0.001 0.000 0.246 216 V C 1.976 178.070 176.094 0.000 0.000 1.047 216 V CA 2.227 64.510 62.300 -0.030 0.000 1.035 216 V CB -0.548 31.251 31.823 -0.039 0.000 0.658 216 V HN 0.544 nan 8.190 nan 0.000 0.452 217 D N -2.142 118.277 120.400 0.031 0.000 2.320 217 D HA 0.029 4.669 4.640 0.001 0.000 0.228 217 D C 0.667 177.068 176.300 0.169 0.000 0.978 217 D CA 0.276 54.333 54.000 0.094 0.000 0.905 217 D CB -0.293 40.582 40.800 0.125 0.000 1.051 217 D HN 0.323 nan 8.370 nan 0.000 0.471 218 Y N 1.692 121.951 120.300 -0.068 0.000 2.683 218 Y HA 0.161 4.711 4.550 0.001 0.000 0.340 218 Y C -1.573 174.313 175.900 -0.022 0.000 1.245 218 Y CA -1.873 56.197 58.100 -0.050 0.000 1.485 218 Y CB -0.776 37.644 38.460 -0.067 0.000 1.328 218 Y HN -0.113 nan 8.280 nan 0.000 0.603 219 P HA 0.007 nan 4.420 nan 0.000 0.274 219 P C 0.723 178.103 177.300 0.134 0.000 1.231 219 P CA -0.448 62.710 63.100 0.098 0.000 0.790 219 P CB 0.734 32.475 31.700 0.070 0.000 0.951 220 L N 3.061 124.347 121.223 0.106 0.000 1.991 220 L HA -0.264 4.076 4.340 0.001 0.000 0.221 220 L C 2.063 179.015 176.870 0.136 0.000 1.079 220 L CA 2.108 57.010 54.840 0.103 0.000 0.778 220 L CB -1.644 40.465 42.059 0.084 0.000 0.893 220 L HN 0.410 nan 8.230 nan 0.000 0.437 221 Y N 0.477 120.801 120.300 0.040 0.000 2.081 221 Y HA -0.266 4.284 4.550 0.001 0.000 0.280 221 Y C 2.518 178.461 175.900 0.072 0.000 1.163 221 Y CA 2.311 60.434 58.100 0.040 0.000 1.135 221 Y CB -0.242 38.233 38.460 0.026 0.000 0.970 221 Y HN 0.342 nan 8.280 nan 0.000 0.498 222 E N -0.365 119.903 120.200 0.113 0.000 2.150 222 E HA -0.123 4.227 4.350 0.001 0.000 0.193 222 E C 2.461 179.184 176.600 0.205 0.000 0.985 222 E CA 1.016 57.472 56.400 0.093 0.000 0.814 222 E CB -0.923 28.863 29.700 0.144 0.000 0.752 222 E HN 0.630 nan 8.360 nan 0.000 0.466 223 G N 0.890 109.817 108.800 0.212 0.000 2.418 223 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 223 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 223 G C 1.679 176.595 174.900 0.025 0.000 1.158 223 G CA 0.803 45.958 45.100 0.091 0.000 0.771 223 G HN 0.172 nan 8.290 nan 0.000 0.545 224 M N 0.007 119.586 119.600 -0.035 0.000 2.229 224 M HA -0.052 4.428 4.480 0.001 0.000 0.264 224 M C 2.789 178.997 176.300 -0.153 0.000 1.063 224 M CA 0.924 56.164 55.300 -0.099 0.000 1.114 224 M CB -0.219 32.311 32.600 -0.118 0.000 1.387 224 M HN 0.158 nan 8.290 nan 0.000 0.420 225 Q N -0.346 119.335 119.800 -0.197 0.000 2.096 225 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 225 Q C 1.992 177.939 176.000 -0.087 0.000 0.982 225 Q CA 1.762 57.448 55.803 -0.195 0.000 0.850 225 Q CB -0.540 28.081 28.738 -0.195 0.000 0.901 225 Q HN 0.509 nan 8.270 nan 0.000 0.422 226 F N 1.792 121.672 119.950 -0.117 0.000 2.113 226 F HA -0.160 4.367 4.527 0.001 0.000 0.297 226 F C 2.436 178.151 175.800 -0.143 0.000 1.103 226 F CA 1.717 59.654 58.000 -0.106 0.000 1.248 226 F CB -0.161 38.758 39.000 -0.135 0.000 0.999 226 F HN 0.120 nan 8.300 nan 0.000 0.475 227 E N 0.859 121.053 120.200 -0.010 0.000 2.065 227 E HA -0.338 4.013 4.350 0.001 0.000 0.201 227 E C 2.394 178.874 176.600 -0.201 0.000 1.016 227 E CA 2.134 58.483 56.400 -0.084 0.000 0.818 227 E CB -0.329 29.343 29.700 -0.046 0.000 0.749 227 E HN 0.583 nan 8.360 nan 0.000 0.453 228 R N 0.031 120.366 120.500 -0.275 0.000 2.148 228 R HA -0.079 4.261 4.340 0.001 0.000 0.227 228 R C 2.030 177.926 176.300 -0.674 0.000 1.103 228 R CA 0.948 56.802 56.100 -0.410 0.000 0.983 228 R CB -0.181 29.837 30.300 -0.470 0.000 0.874 228 R HN -0.022 nan 8.270 nan 0.000 0.451 229 K N 1.007 121.057 120.400 -0.582 0.000 2.097 229 K HA -0.033 4.288 4.320 0.001 0.000 0.205 229 K C 1.545 177.949 176.600 -0.327 0.000 1.050 229 K CA 1.094 57.076 56.287 -0.509 0.000 0.938 229 K CB -0.307 31.956 32.500 -0.396 0.000 0.718 229 K HN 0.224 nan 8.250 nan 0.000 0.442 230 N N 0.602 119.082 118.700 -0.367 0.000 2.244 230 N HA -0.109 4.631 4.740 0.001 0.000 0.183 230 N C 1.536 177.032 175.510 -0.025 0.000 1.016 230 N CA 0.537 53.457 53.050 -0.216 0.000 0.866 230 N CB -0.331 38.011 38.487 -0.242 0.000 0.980 230 N HN 0.085 nan 8.380 nan 0.000 0.430 231 F N 0.840 120.705 119.950 -0.141 0.000 2.102 231 F HA -0.233 4.294 4.527 0.001 0.000 0.298 231 F C 1.767 177.727 175.800 0.267 0.000 1.105 231 F CA 1.394 59.419 58.000 0.042 0.000 1.239 231 F CB -0.426 38.561 39.000 -0.022 0.000 0.991 231 F HN -0.003 nan 8.300 nan 0.000 0.474 232 Y N 0.561 120.927 120.300 0.111 0.000 2.128 232 Y HA -0.229 4.322 4.550 0.001 0.000 0.284 232 Y C 2.561 178.479 175.900 0.031 0.000 1.154 232 Y CA 1.153 59.249 58.100 -0.005 0.000 1.149 232 Y CB -1.521 36.932 38.460 -0.012 0.000 0.976 232 Y HN 0.093 nan 8.280 nan 0.000 0.505 233 L N -0.615 120.710 121.223 0.170 0.000 2.081 233 L HA -0.272 4.068 4.340 0.001 0.000 0.212 233 L C 2.363 179.263 176.870 0.051 0.000 1.080 233 L CA 1.174 56.061 54.840 0.079 0.000 0.754 233 L CB -0.795 41.270 42.059 0.011 0.000 0.893 233 L HN 0.221 nan 8.230 nan 0.000 0.433 234 L N -1.495 119.738 121.223 0.017 0.000 2.261 234 L HA -0.207 4.134 4.340 0.001 0.000 0.216 234 L C 1.823 178.595 176.870 -0.164 0.000 1.114 234 L CA 0.918 55.694 54.840 -0.106 0.000 0.777 234 L CB -0.370 41.558 42.059 -0.218 0.000 0.910 234 L HN 0.172 nan 8.230 nan 0.000 0.440 235 F N -0.494 119.357 119.950 -0.165 0.000 2.816 235 F HA 0.055 4.583 4.527 0.001 0.000 0.302 235 F C 1.929 177.683 175.800 -0.078 0.000 1.178 235 F CA 0.450 58.369 58.000 -0.135 0.000 1.421 235 F CB -0.421 38.485 39.000 -0.155 0.000 1.114 235 F HN -0.017 nan 8.300 nan 0.000 0.573 236 A N -0.931 121.923 122.820 0.057 0.000 2.348 236 A HA 0.210 4.531 4.320 0.001 0.000 0.224 236 A C 1.098 178.680 177.584 -0.003 0.000 1.227 236 A CA 0.206 52.262 52.037 0.031 0.000 0.885 236 A CB -0.394 18.623 19.000 0.029 0.000 0.933 236 A HN 0.176 nan 8.150 nan 0.000 0.506 237 S N -0.767 114.910 115.700 -0.039 0.000 2.578 237 S HA 0.399 4.870 4.470 0.001 0.000 0.283 237 S C 0.337 174.912 174.600 -0.041 0.000 1.195 237 S CA -0.335 57.838 58.200 -0.044 0.000 1.050 237 S CB 1.359 64.517 63.200 -0.070 0.000 1.012 237 S HN 0.338 nan 8.310 nan 0.000 0.511 238 E N 0.894 121.087 120.200 -0.011 0.000 2.204 238 E HA -0.131 4.220 4.350 0.001 0.000 0.194 238 E C 0.688 177.307 176.600 0.032 0.000 0.989 238 E CA 1.009 57.412 56.400 0.005 0.000 0.824 238 E CB -0.079 29.631 29.700 0.016 0.000 0.756 238 E HN 0.667 nan 8.360 nan 0.000 0.477 239 D N 0.562 120.997 120.400 0.058 0.000 2.178 239 D HA -0.173 4.467 4.640 0.001 0.000 0.201 239 D C 1.881 178.257 176.300 0.125 0.000 0.980 239 D CA 0.765 54.881 54.000 0.194 0.000 0.842 239 D CB -0.120 40.747 40.800 0.111 0.000 0.948 239 D HN 0.141 nan 8.370 nan 0.000 0.472 240 Q N 0.899 120.655 119.800 -0.072 0.000 2.079 240 Q HA -0.147 4.193 4.340 0.001 0.000 0.200 240 Q C 1.662 177.579 176.000 -0.138 0.000 0.974 240 Q CA 1.040 56.710 55.803 -0.221 0.000 0.840 240 Q CB 0.155 28.590 28.738 -0.505 0.000 0.898 240 Q HN 0.076 nan 8.270 nan 0.000 0.430 241 K N 0.824 121.175 120.400 -0.083 0.000 2.026 241 K HA -0.178 4.143 4.320 0.001 0.000 0.208 241 K C 2.032 178.631 176.600 -0.000 0.000 1.048 241 K CA 1.636 57.903 56.287 -0.033 0.000 0.929 241 K CB -0.334 32.158 32.500 -0.014 0.000 0.713 241 K HN 0.240 nan 8.250 nan 0.000 0.439 242 E N 0.589 120.797 120.200 0.013 0.000 2.072 242 E HA -0.106 4.244 4.350 0.001 0.000 0.191 242 E C 1.987 178.582 176.600 -0.009 0.000 0.985 242 E CA 1.730 58.118 56.400 -0.020 0.000 0.801 242 E CB -0.657 29.006 29.700 -0.062 0.000 0.750 242 E HN 0.280 nan 8.360 nan 0.000 0.452 243 G N 0.468 109.352 108.800 0.141 0.000 2.446 243 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 243 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 243 G C 1.675 176.660 174.900 0.140 0.000 1.168 243 G CA 1.223 46.467 45.100 0.241 0.000 0.771 243 G HN 0.286 nan 8.290 nan 0.000 0.551 244 M N 0.607 120.257 119.600 0.083 0.000 2.200 244 M HA 0.091 4.572 4.480 0.001 0.000 0.265 244 M C 3.059 179.450 176.300 0.152 0.000 1.066 244 M CA 1.104 56.474 55.300 0.116 0.000 1.127 244 M CB -0.183 32.453 32.600 0.060 0.000 1.379 244 M HN 0.320 nan 8.290 nan 0.000 0.420 245 A N 0.746 123.614 122.820 0.080 0.000 1.877 245 A HA -0.077 4.244 4.320 0.001 0.000 0.216 245 A C 2.393 180.004 177.584 0.044 0.000 1.186 245 A CA 2.001 54.069 52.037 0.052 0.000 0.620 245 A CB -0.982 18.027 19.000 0.014 0.000 0.822 245 A HN 0.477 nan 8.150 nan 0.000 0.443 246 A N -1.190 121.649 122.820 0.031 0.000 1.908 246 A HA -0.078 4.242 4.320 0.001 0.000 0.218 246 A C 2.059 179.679 177.584 0.061 0.000 1.181 246 A CA 1.733 53.775 52.037 0.008 0.000 0.627 246 A CB -0.740 18.232 19.000 -0.046 0.000 0.818 246 A HN 0.736 nan 8.150 nan 0.000 0.445 247 F N 0.635 120.583 119.950 -0.003 0.000 2.075 247 F HA -0.129 4.399 4.527 0.001 0.000 0.297 247 F C 1.862 177.668 175.800 0.010 0.000 1.113 247 F CA 1.825 59.834 58.000 0.014 0.000 1.218 247 F CB -0.364 38.655 39.000 0.032 0.000 0.984 247 F HN 0.133 nan 8.300 nan 0.000 0.472 248 L N -0.102 121.110 121.223 -0.019 0.000 2.201 248 L HA -0.160 4.181 4.340 0.001 0.000 0.212 248 L C 1.758 178.544 176.870 -0.141 0.000 1.105 248 L CA 1.438 56.206 54.840 -0.120 0.000 0.775 248 L CB -0.638 41.446 42.059 0.042 0.000 0.913 248 L HN 0.183 nan 8.230 nan 0.000 0.440 249 E N -0.471 119.675 120.200 -0.091 0.000 2.465 249 E HA -0.022 4.328 4.350 0.001 0.000 0.191 249 E C -0.166 176.377 176.600 -0.096 0.000 1.053 249 E CA -0.206 56.147 56.400 -0.078 0.000 0.869 249 E CB 0.315 29.988 29.700 -0.045 0.000 0.977 249 E HN 0.032 nan 8.360 nan 0.000 0.483 250 K N 1.120 121.434 120.400 -0.145 0.000 3.257 250 K HA -0.228 4.092 4.320 0.001 0.000 0.270 250 K C -0.736 175.820 176.600 -0.073 0.000 0.984 250 K CA 0.749 56.959 56.287 -0.128 0.000 0.739 250 K CB -1.347 31.081 32.500 -0.120 0.000 1.351 250 K HN 0.374 nan 8.250 nan 0.000 0.463 251 R N -1.474 118.992 120.500 -0.056 0.000 2.799 251 R HA 0.476 4.816 4.340 0.001 0.000 0.270 251 R C -0.833 175.443 176.300 -0.039 0.000 1.010 251 R CA -1.399 54.674 56.100 -0.045 0.000 0.916 251 R CB 1.233 31.502 30.300 -0.051 0.000 1.228 251 R HN 0.029 nan 8.270 nan 0.000 0.469 252 K N 2.587 122.960 120.400 -0.045 0.000 2.379 252 K HA 0.216 4.536 4.320 0.001 0.000 0.284 252 K C -1.877 174.648 176.600 -0.125 0.000 1.044 252 K CA -1.425 54.830 56.287 -0.053 0.000 0.974 252 K CB 0.690 33.166 32.500 -0.040 0.000 0.962 252 K HN 0.436 nan 8.250 nan 0.000 0.474 253 P HA 0.102 nan 4.420 nan 0.000 0.272 253 P C -0.983 175.965 177.300 -0.586 0.000 1.223 253 P CA -0.274 62.541 63.100 -0.475 0.000 0.784 253 P CB 0.736 32.003 31.700 -0.722 0.000 0.923 254 R N 2.259 122.399 120.500 -0.600 0.000 2.363 254 R HA 0.352 4.692 4.340 0.001 0.000 0.297 254 R C -0.553 175.519 176.300 -0.379 0.000 1.208 254 R CA -0.623 55.247 56.100 -0.384 0.000 1.121 254 R CB -0.259 29.926 30.300 -0.193 0.000 1.124 254 R HN 0.398 nan 8.270 nan 0.000 0.561 255 F N 0.823 120.764 119.950 -0.015 0.000 2.380 255 F HA 0.244 4.771 4.527 0.001 0.000 0.325 255 F C 1.741 177.530 175.800 -0.018 0.000 1.136 255 F CA -0.157 57.831 58.000 -0.021 0.000 1.171 255 F CB 0.948 39.933 39.000 -0.024 0.000 1.230 255 F HN 0.245 nan 8.300 nan 0.000 0.554 256 Q N 0.640 120.553 119.800 0.188 0.000 2.113 256 Q HA 0.237 4.578 4.340 0.001 0.000 0.225 256 Q C 0.920 176.961 176.000 0.068 0.000 0.786 256 Q CA 0.400 56.259 55.803 0.093 0.000 0.989 256 Q CB 1.442 30.213 28.738 0.054 0.000 1.174 256 Q HN 1.084 nan 8.270 nan 0.000 0.470 257 G N 2.565 111.407 108.800 0.070 0.000 2.132 257 G HA2 -0.272 3.689 3.960 0.001 0.000 0.228 257 G HA3 -0.272 3.689 3.960 0.001 0.000 0.228 257 G C -0.030 174.876 174.900 0.009 0.000 1.000 257 G CA 0.800 45.912 45.100 0.021 0.000 0.693 257 G HN 0.323 nan 8.290 nan 0.000 0.515 258 K N 0.000 120.411 120.400 0.018 0.000 2.780 258 K HA 0.000 4.320 4.320 0.001 0.000 0.191 258 K CA 0.000 56.291 56.287 0.007 0.000 0.838 258 K CB 0.000 32.507 32.500 0.012 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543