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 3flz_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.634 176.600 0.056 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.720 29.700 0.033 0.000 0.812 5 R N 1.479 122.027 120.500 0.081 0.000 2.449 5 R HA 0.270 4.618 4.340 0.014 0.000 0.296 5 R C -1.678 174.696 176.300 0.124 0.000 1.047 5 R CA -0.841 55.340 56.100 0.134 0.000 1.018 5 R CB 0.104 30.495 30.300 0.151 0.000 0.962 5 R HN 0.315 nan 8.270 nan 0.000 0.428 6 P HA 0.057 nan 4.420 nan 0.000 0.273 6 P C -0.796 176.565 177.300 0.101 0.000 1.250 6 P CA -0.267 62.834 63.100 0.002 0.000 0.793 6 P CB 0.538 32.124 31.700 -0.191 0.000 1.011 7 T N 1.347 115.921 114.554 0.033 0.000 2.832 7 T HA 0.351 4.709 4.350 0.014 0.000 0.296 7 T C -0.045 174.706 174.700 0.085 0.000 0.968 7 T CA 0.278 62.455 62.100 0.128 0.000 1.107 7 T CB -0.290 68.623 68.868 0.075 0.000 0.916 7 T HN 0.106 nan 8.240 nan 0.000 0.517 8 F N 2.573 122.544 119.950 0.035 0.000 2.432 8 F HA 0.570 5.105 4.527 0.013 0.000 0.329 8 F C 0.089 175.972 175.800 0.139 0.000 1.076 8 F CA -1.271 56.748 58.000 0.032 0.000 1.018 8 F CB 1.033 40.020 39.000 -0.021 0.000 1.201 8 F HN 0.587 nan 8.300 nan 0.000 0.489 9 Y N -0.659 119.731 120.300 0.150 0.000 2.536 9 Y HA 0.832 5.390 4.550 0.013 0.000 0.347 9 Y C -0.956 175.036 175.900 0.153 0.000 1.000 9 Y CA -1.648 56.525 58.100 0.123 0.000 1.051 9 Y CB 1.290 39.791 38.460 0.067 0.000 1.259 9 Y HN 0.509 nan 8.280 nan 0.000 0.468 10 R N 2.057 122.644 120.500 0.144 0.000 2.598 10 R HA 0.535 4.883 4.340 0.014 0.000 0.279 10 R C -1.324 175.053 176.300 0.128 0.000 0.984 10 R CA -1.035 55.120 56.100 0.090 0.000 0.999 10 R CB 1.736 32.109 30.300 0.123 0.000 1.114 10 R HN 0.858 nan 8.270 nan 0.000 0.493 11 Q N 1.381 121.255 119.800 0.123 0.000 2.429 11 Q HA 0.063 4.411 4.340 0.014 0.000 0.247 11 Q C -1.700 174.391 176.000 0.151 0.000 0.915 11 Q CA -0.394 55.489 55.803 0.134 0.000 0.971 11 Q CB 1.896 30.704 28.738 0.116 0.000 1.468 11 Q HN 0.662 nan 8.270 nan 0.000 0.439 12 E N 4.853 125.125 120.200 0.120 0.000 2.180 12 E HA 0.375 4.733 4.350 0.014 0.000 0.283 12 E C -1.200 175.434 176.600 0.057 0.000 1.061 12 E CA 0.013 56.489 56.400 0.125 0.000 0.861 12 E CB 0.593 30.351 29.700 0.097 0.000 1.056 12 E HN 0.508 nan 8.360 nan 0.000 0.407 13 L N 4.545 125.799 121.223 0.052 0.000 2.409 13 L HA 0.360 4.708 4.340 0.014 0.000 0.262 13 L C 0.555 177.429 176.870 0.008 0.000 0.992 13 L CA -0.687 54.071 54.840 -0.137 0.000 0.817 13 L CB 1.879 43.576 42.059 -0.603 0.000 1.350 13 L HN 0.844 nan 8.230 nan 0.000 0.411 14 N N 0.839 119.529 118.700 -0.017 0.000 2.255 14 N HA -0.290 4.458 4.740 0.014 0.000 0.167 14 N C 0.396 175.951 175.510 0.076 0.000 0.511 14 N CA 1.893 54.975 53.050 0.055 0.000 1.462 14 N CB -0.616 37.950 38.487 0.131 0.000 1.370 14 N HN 0.575 nan 8.380 nan 0.000 0.407 15 K N 0.312 120.782 120.400 0.116 0.000 2.474 15 K HA 0.177 4.505 4.320 0.014 0.000 0.204 15 K C 0.085 176.752 176.600 0.111 0.000 1.220 15 K CA 0.950 57.290 56.287 0.089 0.000 0.966 15 K CB 1.139 33.675 32.500 0.060 0.000 1.049 15 K HN 0.678 nan 8.250 nan 0.000 0.554 16 T N -1.302 113.360 114.554 0.180 0.000 2.923 16 T HA 0.575 4.933 4.350 0.014 0.000 0.281 16 T C 0.487 175.354 174.700 0.280 0.000 0.995 16 T CA -0.708 61.495 62.100 0.171 0.000 0.985 16 T CB 1.491 70.410 68.868 0.086 0.000 1.114 16 T HN -0.094 nan 8.240 nan 0.000 0.548 17 I N 1.442 122.136 120.570 0.207 0.000 2.312 17 I HA 0.254 4.433 4.170 0.014 0.000 0.291 17 I C -0.716 175.589 176.117 0.314 0.000 1.031 17 I CA -0.588 60.861 61.300 0.248 0.000 1.293 17 I CB 0.480 38.570 38.000 0.149 0.000 1.403 17 I HN 0.572 nan 8.210 nan 0.000 0.484 18 W N 5.709 127.077 121.300 0.113 0.000 2.338 18 W HA 0.352 5.020 4.660 0.013 0.000 0.307 18 W C 0.372 176.932 176.519 0.067 0.000 1.167 18 W CA -0.512 56.945 57.345 0.186 0.000 1.208 18 W CB 0.597 30.151 29.460 0.157 0.000 1.228 18 W HN 0.385 nan 8.180 nan 0.000 0.499 19 E N 3.446 123.786 120.200 0.233 0.000 2.149 19 E HA 0.436 4.794 4.350 0.014 0.000 0.255 19 E C -1.079 175.552 176.600 0.051 0.000 0.888 19 E CA -0.472 55.993 56.400 0.107 0.000 0.742 19 E CB 0.768 30.561 29.700 0.154 0.000 1.164 19 E HN 0.337 nan 8.360 nan 0.000 0.422 20 V N 1.468 121.301 119.914 -0.135 0.000 2.864 20 V HA 0.731 4.859 4.120 0.014 0.000 0.314 20 V C -2.720 172.996 176.094 -0.629 0.000 1.073 20 V CA -2.924 59.160 62.300 -0.362 0.000 0.956 20 V CB 1.531 33.266 31.823 -0.146 0.000 1.023 20 V HN 0.476 nan 8.190 nan 0.000 0.435 21 P HA 0.171 nan 4.420 nan 0.000 0.267 21 P C 0.578 177.724 177.300 -0.257 0.000 1.200 21 P CA 0.205 62.766 63.100 -0.898 0.000 0.772 21 P CB 0.410 31.525 31.700 -0.976 0.000 0.855 22 E N 2.428 122.563 120.200 -0.109 0.000 2.171 22 E HA -0.287 4.071 4.350 0.014 0.000 0.197 22 E C 1.873 178.419 176.600 -0.090 0.000 0.997 22 E CA 1.064 57.471 56.400 0.012 0.000 0.810 22 E CB -0.275 29.377 29.700 -0.079 0.000 0.738 22 E HN 0.514 nan 8.360 nan 0.000 0.467 23 R N 0.789 121.118 120.500 -0.285 0.000 2.170 23 R HA -0.167 4.181 4.340 0.014 0.000 0.242 23 R C 0.209 176.275 176.300 -0.390 0.000 1.145 23 R CA 1.101 56.955 56.100 -0.410 0.000 0.984 23 R CB -0.625 29.293 30.300 -0.636 0.000 0.869 23 R HN 0.172 nan 8.270 nan 0.000 0.455 24 Y N 1.953 122.237 120.300 -0.028 0.000 2.383 24 Y HA 0.295 4.853 4.550 0.013 0.000 0.344 24 Y C 0.389 176.384 175.900 0.158 0.000 0.986 24 Y CA -0.900 57.222 58.100 0.036 0.000 1.175 24 Y CB 1.061 39.533 38.460 0.021 0.000 1.152 24 Y HN 0.027 nan 8.280 nan 0.000 0.511 25 Q N 1.600 121.576 119.800 0.294 0.000 2.496 25 Q HA 0.310 4.658 4.340 0.014 0.000 0.286 25 Q C -0.398 175.741 176.000 0.232 0.000 1.103 25 Q CA -1.076 54.877 55.803 0.251 0.000 0.813 25 Q CB 1.766 30.608 28.738 0.173 0.000 1.444 25 Q HN 0.735 nan 8.270 nan 0.000 0.443 26 N N 0.139 118.937 118.700 0.164 0.000 2.714 26 N HA -0.195 4.553 4.740 0.014 0.000 0.253 26 N C -0.939 174.625 175.510 0.090 0.000 1.024 26 N CA 0.418 53.533 53.050 0.108 0.000 0.726 26 N CB -1.555 36.985 38.487 0.088 0.000 0.908 26 N HN 0.361 nan 8.380 nan 0.000 0.542 27 L N 0.124 121.393 121.223 0.077 0.000 2.410 27 L HA 0.279 4.627 4.340 0.014 0.000 0.273 27 L C 0.885 177.709 176.870 -0.077 0.000 1.152 27 L CA 0.768 55.600 54.840 -0.013 0.000 0.855 27 L CB 1.192 43.212 42.059 -0.065 0.000 1.129 27 L HN 0.251 nan 8.230 nan 0.000 0.463 28 S N 4.359 119.996 115.700 -0.105 0.000 2.736 28 S HA 0.553 5.031 4.470 0.014 0.000 0.285 28 S C -2.677 171.840 174.600 -0.138 0.000 1.163 28 S CA -1.335 56.804 58.200 -0.102 0.000 1.025 28 S CB 1.300 64.475 63.200 -0.043 0.000 1.030 28 S HN 0.234 nan 8.310 nan 0.000 0.486 29 P HA 0.047 nan 4.420 nan 0.000 0.261 29 P C 0.124 177.381 177.300 -0.073 0.000 1.183 29 P CA 0.131 63.146 63.100 -0.143 0.000 0.761 29 P CB 0.777 32.407 31.700 -0.116 0.000 0.785 30 V N 2.781 122.664 119.914 -0.051 0.000 2.840 30 V HA 0.464 4.592 4.120 0.014 0.000 0.234 30 V C 1.037 177.123 176.094 -0.013 0.000 1.159 30 V CA 1.681 63.966 62.300 -0.024 0.000 1.194 30 V CB 0.032 31.848 31.823 -0.013 0.000 0.971 30 V HN 0.787 nan 8.190 nan 0.000 0.494 31 G N -1.143 107.654 108.800 -0.006 0.000 2.494 31 G HA2 0.418 4.386 3.960 0.014 0.000 0.308 31 G HA3 0.418 4.386 3.960 0.014 0.000 0.308 31 G C -1.406 173.494 174.900 -0.000 0.000 1.263 31 G CA 0.105 45.202 45.100 -0.005 0.000 0.840 31 G HN -0.010 nan 8.290 nan 0.000 0.479 32 S N -0.803 114.889 115.700 -0.013 0.000 2.442 32 S HA 0.693 5.172 4.470 0.014 0.000 0.297 32 S C 0.473 175.042 174.600 -0.052 0.000 1.131 32 S CA 0.234 58.418 58.200 -0.026 0.000 1.092 32 S CB 0.675 63.856 63.200 -0.032 0.000 0.998 32 S HN 1.189 nan 8.310 nan 0.000 0.478 33 G N 1.713 110.472 108.800 -0.069 0.000 2.667 33 G HA2 0.660 4.628 3.960 0.014 0.000 0.310 33 G HA3 0.660 4.628 3.960 0.014 0.000 0.310 33 G C -0.564 174.212 174.900 -0.206 0.000 1.259 33 G CA -0.747 44.285 45.100 -0.114 0.000 1.019 33 G HN 0.945 nan 8.290 nan 0.000 0.496 34 A N -0.436 122.202 122.820 -0.304 0.000 2.496 34 A HA 0.444 4.772 4.320 0.014 0.000 0.278 34 A C -0.151 177.127 177.584 -0.510 0.000 1.137 34 A CA 0.122 51.793 52.037 -0.610 0.000 0.805 34 A CB -1.169 17.435 19.000 -0.660 0.000 1.077 34 A HN 1.391 nan 8.150 nan 0.000 0.513 35 Y N -0.667 119.547 120.300 -0.143 0.000 4.272 35 Y HA -0.170 4.388 4.550 0.013 0.000 0.232 35 Y C 0.897 176.709 175.900 -0.146 0.000 1.149 35 Y CA 1.032 59.045 58.100 -0.144 0.000 1.961 35 Y CB -1.782 36.577 38.460 -0.169 0.000 1.611 35 Y HN 1.656 nan 8.280 nan 0.000 0.682 36 G N -1.197 107.575 108.800 -0.047 0.000 2.368 36 G HA2 0.540 4.508 3.960 0.014 0.000 0.293 36 G HA3 0.540 4.508 3.960 0.014 0.000 0.293 36 G C -0.868 174.009 174.900 -0.038 0.000 1.467 36 G CA -0.523 44.533 45.100 -0.072 0.000 0.804 36 G HN 0.719 nan 8.290 nan 0.000 0.535 37 S N -0.974 114.737 115.700 0.018 0.000 2.585 37 S HA 0.769 5.247 4.470 0.014 0.000 0.277 37 S C -0.084 174.641 174.600 0.209 0.000 1.241 37 S CA -0.702 57.565 58.200 0.112 0.000 1.041 37 S CB 1.832 65.142 63.200 0.184 0.000 0.987 37 S HN 1.041 nan 8.310 nan 0.000 0.512 38 V N 1.276 121.275 119.914 0.142 0.000 2.547 38 V HA 0.501 4.629 4.120 0.014 0.000 0.299 38 V C -0.114 176.020 176.094 0.067 0.000 1.040 38 V CA -0.732 61.651 62.300 0.138 0.000 0.913 38 V CB 1.231 33.084 31.823 0.050 0.000 0.992 38 V HN 1.132 nan 8.190 nan 0.000 0.449 39 C N 3.153 122.477 119.300 0.040 0.000 2.455 39 C HA 0.829 5.297 4.460 0.014 0.000 0.320 39 C C 0.674 175.643 174.990 -0.034 0.000 1.226 39 C CA -0.777 58.168 59.018 -0.121 0.000 1.569 39 C CB 1.153 28.644 27.740 -0.413 0.000 2.200 39 C HN 1.042 nan 8.230 nan 0.000 0.491 40 A N 2.340 125.141 122.820 -0.031 0.000 2.340 40 A HA 0.862 5.190 4.320 0.014 0.000 0.268 40 A C -0.014 177.589 177.584 0.032 0.000 1.100 40 A CA 0.166 52.212 52.037 0.016 0.000 0.803 40 A CB 0.430 19.446 19.000 0.026 0.000 1.043 40 A HN 1.600 nan 8.150 nan 0.000 0.488 41 A N 0.702 123.574 122.820 0.087 0.000 2.610 41 A HA 0.644 4.972 4.320 0.014 0.000 0.291 41 A C -1.410 176.318 177.584 0.240 0.000 1.086 41 A CA -0.485 51.643 52.037 0.151 0.000 0.677 41 A CB 0.708 19.796 19.000 0.147 0.000 1.278 41 A HN 1.386 nan 8.150 nan 0.000 0.414 42 F N 1.567 121.588 119.950 0.119 0.000 2.385 42 F HA 0.497 5.033 4.527 0.014 0.000 0.360 42 F C -0.086 175.807 175.800 0.154 0.000 1.122 42 F CA -0.711 57.356 58.000 0.111 0.000 1.090 42 F CB 1.064 40.103 39.000 0.064 0.000 1.150 42 F HN 0.547 nan 8.300 nan 0.000 0.472 43 D N 4.095 124.252 120.400 -0.405 0.000 2.374 43 D HA 0.063 4.711 4.640 0.014 0.000 0.240 43 D C 1.300 177.174 176.300 -0.711 0.000 1.229 43 D CA 0.165 53.954 54.000 -0.351 0.000 0.895 43 D CB 1.040 41.786 40.800 -0.091 0.000 1.046 43 D HN 0.678 nan 8.370 nan 0.000 0.498 44 T N 1.313 115.585 114.554 -0.471 0.000 2.962 44 T HA -0.103 4.255 4.350 0.014 0.000 0.270 44 T C 1.493 176.062 174.700 -0.219 0.000 1.088 44 T CA 0.599 62.530 62.100 -0.282 0.000 1.127 44 T CB 0.054 68.892 68.868 -0.050 0.000 0.883 44 T HN 0.162 nan 8.240 nan 0.000 0.493 45 K N 1.398 121.644 120.400 -0.256 0.000 2.155 45 K HA 0.020 4.348 4.320 0.014 0.000 0.203 45 K C 2.527 179.044 176.600 -0.138 0.000 1.052 45 K CA 1.732 57.912 56.287 -0.178 0.000 0.948 45 K CB -0.473 31.911 32.500 -0.193 0.000 0.728 45 K HN 0.745 nan 8.250 nan 0.000 0.448 46 T N -4.372 110.077 114.554 -0.174 0.000 2.969 46 T HA 0.235 4.593 4.350 0.014 0.000 0.250 46 T C 1.386 176.019 174.700 -0.113 0.000 1.021 46 T CA 0.680 62.714 62.100 -0.111 0.000 1.003 46 T CB 0.599 69.420 68.868 -0.079 0.000 1.040 46 T HN 0.243 nan 8.240 nan 0.000 0.492 47 G N 1.604 110.253 108.800 -0.251 0.000 2.159 47 G HA2 -0.199 3.769 3.960 0.014 0.000 0.256 47 G HA3 -0.199 3.769 3.960 0.014 0.000 0.256 47 G C -0.094 174.738 174.900 -0.114 0.000 0.977 47 G CA 0.251 45.246 45.100 -0.174 0.000 0.652 47 G HN 0.647 nan 8.290 nan 0.000 0.531 48 L N 0.363 121.474 121.223 -0.187 0.000 2.357 48 L HA 0.561 4.910 4.340 0.014 0.000 0.273 48 L C 1.148 178.004 176.870 -0.024 0.000 1.080 48 L CA -0.982 53.845 54.840 -0.022 0.000 0.803 48 L CB 0.849 42.911 42.059 0.004 0.000 1.174 48 L HN 0.073 nan 8.230 nan 0.000 0.443 49 R N 1.889 122.475 120.500 0.144 0.000 2.340 49 R HA 0.478 4.827 4.340 0.014 0.000 0.300 49 R C -0.728 175.639 176.300 0.111 0.000 1.069 49 R CA -0.476 55.731 56.100 0.179 0.000 0.984 49 R CB 1.157 31.578 30.300 0.202 0.000 1.003 49 R HN 0.497 nan 8.270 nan 0.000 0.459 50 V N -0.970 118.998 119.914 0.090 0.000 2.914 50 V HA 0.860 4.988 4.120 0.014 0.000 0.314 50 V C -0.335 175.782 176.094 0.039 0.000 1.084 50 V CA -1.296 61.031 62.300 0.044 0.000 0.963 50 V CB 1.961 33.795 31.823 0.019 0.000 1.025 50 V HN 0.808 nan 8.190 nan 0.000 0.432 51 A N 2.515 125.348 122.820 0.023 0.000 2.276 51 A HA 0.814 5.142 4.320 0.014 0.000 0.316 51 A C -0.512 177.076 177.584 0.006 0.000 1.229 51 A CA -0.600 51.450 52.037 0.023 0.000 0.851 51 A CB 1.118 20.136 19.000 0.029 0.000 1.165 51 A HN 1.311 nan 8.150 nan 0.000 0.513 52 V N 3.334 123.278 119.914 0.050 0.000 2.350 52 V HA 0.361 4.489 4.120 0.014 0.000 0.285 52 V C 0.109 176.354 176.094 0.252 0.000 1.014 52 V CA -0.576 61.794 62.300 0.115 0.000 0.831 52 V CB 1.189 33.132 31.823 0.199 0.000 1.000 52 V HN 0.907 nan 8.190 nan 0.000 0.433 53 K N 4.586 125.038 120.400 0.086 0.000 2.240 53 K HA 0.449 4.777 4.320 0.014 0.000 0.271 53 K C -0.312 176.141 176.600 -0.244 0.000 1.018 53 K CA -0.638 55.659 56.287 0.017 0.000 0.874 53 K CB 1.058 33.521 32.500 -0.062 0.000 1.098 53 K HN 0.616 nan 8.250 nan 0.000 0.458 54 K N 6.304 126.407 120.400 -0.495 0.000 2.253 54 K HA 0.218 4.546 4.320 0.014 0.000 0.277 54 K C -0.602 175.635 176.600 -0.604 0.000 1.053 54 K CA -0.548 55.129 56.287 -1.017 0.000 0.892 54 K CB 0.567 31.998 32.500 -1.782 0.000 1.102 54 K HN 0.617 nan 8.250 nan 0.000 0.469 55 L N 3.480 124.374 121.223 -0.549 0.000 2.416 55 L HA 0.086 4.434 4.340 0.014 0.000 0.272 55 L C 0.330 176.981 176.870 -0.364 0.000 1.161 55 L CA -0.260 54.360 54.840 -0.367 0.000 0.845 55 L CB 1.055 42.906 42.059 -0.347 0.000 1.119 55 L HN 0.692 nan 8.230 nan 0.000 0.464 56 S N 2.405 117.963 115.700 -0.236 0.000 2.475 56 S HA 0.408 4.886 4.470 0.014 0.000 0.281 56 S C 0.074 174.551 174.600 -0.205 0.000 1.198 56 S CA -0.971 57.108 58.200 -0.202 0.000 1.063 56 S CB 1.170 64.300 63.200 -0.116 0.000 0.972 56 S HN 0.560 nan 8.310 nan 0.000 0.486 57 R N 1.996 122.353 120.500 -0.238 0.000 2.800 57 R HA -0.122 4.226 4.340 0.014 0.000 0.246 57 R C -1.759 174.343 176.300 -0.331 0.000 0.855 57 R CA 0.506 56.447 56.100 -0.266 0.000 0.631 57 R CB -1.334 28.814 30.300 -0.253 0.000 1.386 57 R HN 0.621 nan 8.270 nan 0.000 0.519 58 P HA -0.151 nan 4.420 nan 0.000 0.223 58 P C 0.114 176.904 177.300 -0.850 0.000 1.151 58 P CA 1.373 63.999 63.100 -0.790 0.000 0.787 58 P CB 0.187 31.140 31.700 -1.244 0.000 0.788 59 F N -0.338 119.539 119.950 -0.121 0.000 2.835 59 F HA 0.284 4.819 4.527 0.013 0.000 0.342 59 F C 1.960 177.700 175.800 -0.100 0.000 1.202 59 F CA -0.617 57.335 58.000 -0.080 0.000 1.240 59 F CB -0.130 38.817 39.000 -0.090 0.000 1.005 59 F HN -0.136 nan 8.300 nan 0.000 0.507 60 Q N 0.533 120.279 119.800 -0.091 0.000 2.389 60 Q HA 0.103 4.452 4.340 0.014 0.000 0.204 60 Q C 0.548 176.483 176.000 -0.108 0.000 0.944 60 Q CA 0.806 56.511 55.803 -0.163 0.000 0.908 60 Q CB 0.355 28.887 28.738 -0.344 0.000 1.002 60 Q HN 0.328 nan 8.270 nan 0.000 0.493 61 S N -1.836 113.853 115.700 -0.017 0.000 2.656 61 S HA 0.382 4.860 4.470 0.014 0.000 0.273 61 S C 0.470 175.150 174.600 0.132 0.000 1.168 61 S CA -0.896 57.351 58.200 0.079 0.000 0.817 61 S CB 0.308 63.590 63.200 0.136 0.000 1.146 61 S HN 0.140 nan 8.310 nan 0.000 0.475 62 I N 1.030 121.674 120.570 0.125 0.000 2.179 62 I HA -0.146 4.032 4.170 0.014 0.000 0.242 62 I C 1.922 178.044 176.117 0.008 0.000 1.088 62 I CA 1.089 62.474 61.300 0.143 0.000 1.357 62 I CB -0.338 37.770 38.000 0.180 0.000 1.051 62 I HN 0.602 nan 8.210 nan 0.000 0.409 63 I N 0.452 121.022 120.570 -0.001 0.000 2.151 63 I HA -0.326 3.853 4.170 0.014 0.000 0.243 63 I C 2.541 178.523 176.117 -0.224 0.000 1.080 63 I CA 2.088 63.317 61.300 -0.118 0.000 1.339 63 I CB -1.836 36.095 38.000 -0.114 0.000 1.039 63 I HN 0.312 nan 8.210 nan 0.000 0.409 64 H N 0.740 119.705 119.070 -0.175 0.000 2.357 64 H HA 0.031 4.595 4.556 0.014 0.000 0.301 64 H C 2.305 177.502 175.328 -0.217 0.000 1.082 64 H CA 1.687 57.597 56.048 -0.230 0.000 1.342 64 H CB -0.224 29.425 29.762 -0.189 0.000 1.389 64 H HN 0.338 nan 8.280 nan 0.000 0.511 65 A N 0.902 123.741 122.820 0.032 0.000 1.902 65 A HA -0.220 4.108 4.320 0.014 0.000 0.217 65 A C 2.166 179.685 177.584 -0.108 0.000 1.181 65 A CA 1.860 53.980 52.037 0.139 0.000 0.623 65 A CB -0.460 18.748 19.000 0.347 0.000 0.818 65 A HN 0.374 nan 8.150 nan 0.000 0.443 66 K N -0.575 119.502 120.400 -0.539 0.000 2.057 66 K HA -0.152 4.176 4.320 0.014 0.000 0.207 66 K C 2.338 178.711 176.600 -0.378 0.000 1.049 66 K CA 1.404 57.140 56.287 -0.918 0.000 0.931 66 K CB -0.187 31.664 32.500 -1.082 0.000 0.714 66 K HN 0.428 nan 8.250 nan 0.000 0.440 67 R N -0.029 120.276 120.500 -0.324 0.000 2.091 67 R HA -0.119 4.229 4.340 0.014 0.000 0.238 67 R C 1.899 178.066 176.300 -0.221 0.000 1.136 67 R CA 2.133 58.046 56.100 -0.311 0.000 0.959 67 R CB -0.317 29.661 30.300 -0.537 0.000 0.856 67 R HN 0.216 nan 8.270 nan 0.000 0.437 68 T N -0.059 114.381 114.554 -0.190 0.000 2.708 68 T HA -0.208 4.151 4.350 0.014 0.000 0.266 68 T C 1.370 176.072 174.700 0.003 0.000 1.037 68 T CA 1.590 63.619 62.100 -0.118 0.000 1.146 68 T CB -0.518 68.237 68.868 -0.187 0.000 0.865 68 T HN 0.365 nan 8.240 nan 0.000 0.435 69 Y N 2.195 122.458 120.300 -0.063 0.000 2.165 69 Y HA -0.141 4.417 4.550 0.014 0.000 0.286 69 Y C 2.695 178.505 175.900 -0.150 0.000 1.155 69 Y CA 1.526 59.589 58.100 -0.062 0.000 1.164 69 Y CB -0.272 38.164 38.460 -0.039 0.000 0.978 69 Y HN -0.013 nan 8.280 nan 0.000 0.513 70 R N 0.425 120.849 120.500 -0.126 0.000 2.080 70 R HA -0.243 4.105 4.340 0.014 0.000 0.236 70 R C 2.382 178.654 176.300 -0.047 0.000 1.137 70 R CA 2.092 58.184 56.100 -0.014 0.000 0.943 70 R CB -0.514 29.882 30.300 0.161 0.000 0.846 70 R HN 0.558 nan 8.270 nan 0.000 0.431 71 E N 0.087 120.247 120.200 -0.067 0.000 2.058 71 E HA -0.228 4.130 4.350 0.014 0.000 0.194 71 E C 2.026 178.566 176.600 -0.100 0.000 0.997 71 E CA 1.293 57.642 56.400 -0.085 0.000 0.801 71 E CB -0.114 29.547 29.700 -0.064 0.000 0.746 71 E HN 0.262 nan 8.360 nan 0.000 0.450 72 L N 1.379 122.534 121.223 -0.113 0.000 2.012 72 L HA -0.180 4.168 4.340 0.014 0.000 0.210 72 L C 2.302 179.110 176.870 -0.104 0.000 1.073 72 L CA 1.726 56.505 54.840 -0.102 0.000 0.748 72 L CB -0.558 41.458 42.059 -0.072 0.000 0.891 72 L HN 0.062 nan 8.230 nan 0.000 0.431 73 R N -0.479 119.881 120.500 -0.233 0.000 2.083 73 R HA -0.122 4.226 4.340 0.014 0.000 0.237 73 R C 2.334 178.709 176.300 0.125 0.000 1.137 73 R CA 1.697 57.717 56.100 -0.133 0.000 0.951 73 R CB -1.049 29.028 30.300 -0.373 0.000 0.851 73 R HN 0.417 nan 8.270 nan 0.000 0.434 74 L N 0.398 121.673 121.223 0.087 0.000 2.017 74 L HA -0.157 4.191 4.340 0.014 0.000 0.208 74 L C 2.503 179.480 176.870 0.178 0.000 1.073 74 L CA 1.109 56.001 54.840 0.087 0.000 0.745 74 L CB -0.402 41.677 42.059 0.033 0.000 0.894 74 L HN 0.126 nan 8.230 nan 0.000 0.432 75 L N -0.601 120.673 121.223 0.084 0.000 2.093 75 L HA -0.204 4.144 4.340 0.014 0.000 0.208 75 L C 2.533 179.512 176.870 0.182 0.000 1.085 75 L CA 1.221 56.133 54.840 0.120 0.000 0.755 75 L CB -0.390 41.671 42.059 0.003 0.000 0.904 75 L HN 0.204 nan 8.230 nan 0.000 0.435 76 K N -1.283 119.223 120.400 0.177 0.000 2.211 76 K HA -0.178 4.150 4.320 0.014 0.000 0.203 76 K C 2.041 178.801 176.600 0.266 0.000 1.050 76 K CA 0.788 57.222 56.287 0.245 0.000 0.945 76 K CB -0.139 32.500 32.500 0.231 0.000 0.732 76 K HN 0.395 nan 8.250 nan 0.000 0.451 77 H N -0.146 119.026 119.070 0.170 0.000 2.448 77 H HA 0.090 4.654 4.556 0.013 0.000 0.292 77 H C 0.192 175.634 175.328 0.190 0.000 1.035 77 H CA 0.397 56.544 56.048 0.164 0.000 1.349 77 H CB 0.426 30.244 29.762 0.094 0.000 1.425 77 H HN -0.006 nan 8.280 nan 0.000 0.539 78 M N 2.272 122.015 119.600 0.238 0.000 2.266 78 M HA 0.110 4.598 4.480 0.014 0.000 0.340 78 M C -0.465 175.915 176.300 0.134 0.000 1.486 78 M CA 0.623 56.069 55.300 0.243 0.000 1.209 78 M CB 0.418 33.174 32.600 0.260 0.000 1.714 78 M HN 0.013 nan 8.290 nan 0.000 0.459 79 K N 2.921 123.367 120.400 0.078 0.000 2.679 79 K HA 0.378 4.706 4.320 0.014 0.000 0.188 79 K C -1.100 175.341 176.600 -0.265 0.000 1.055 79 K CA -0.302 55.962 56.287 -0.037 0.000 1.006 79 K CB 0.876 33.381 32.500 0.008 0.000 1.317 79 K HN 0.565 nan 8.250 nan 0.000 0.584 80 H N -0.396 118.393 119.070 -0.469 0.000 2.974 80 H HA 0.146 4.709 4.556 0.012 0.000 0.366 80 H C 0.335 175.468 175.328 -0.324 0.000 1.155 80 H CA -0.495 55.183 56.048 -0.616 0.000 1.186 80 H CB 1.490 30.536 29.762 -1.193 0.000 1.799 80 H HN 0.321 nan 8.280 nan 0.000 0.541 81 E N 2.002 121.831 120.200 -0.618 0.000 2.118 81 E HA -0.191 4.167 4.350 0.014 0.000 0.195 81 E C 0.271 176.768 176.600 -0.173 0.000 0.992 81 E CA 1.483 57.677 56.400 -0.343 0.000 0.804 81 E CB 0.049 29.536 29.700 -0.355 0.000 0.741 81 E HN 0.592 nan 8.360 nan 0.000 0.458 82 N N -0.193 118.503 118.700 -0.007 0.000 2.235 82 N HA 0.074 4.822 4.740 0.014 0.000 0.209 82 N C -1.140 174.380 175.510 0.018 0.000 1.122 82 N CA -0.238 52.830 53.050 0.031 0.000 0.845 82 N CB 1.173 39.672 38.487 0.019 0.000 1.004 82 N HN -0.154 nan 8.380 nan 0.000 0.499 83 V N 1.181 121.110 119.914 0.024 0.000 2.709 83 V HA 0.252 4.381 4.120 0.014 0.000 0.308 83 V C -0.000 176.142 176.094 0.080 0.000 1.062 83 V CA -1.083 61.212 62.300 -0.008 0.000 0.901 83 V CB 2.505 34.239 31.823 -0.149 0.000 1.003 83 V HN 0.141 nan 8.190 nan 0.000 0.425 84 I N 3.607 124.292 120.570 0.192 0.000 2.741 84 I HA 0.247 4.425 4.170 0.014 0.000 0.288 84 I C 0.693 176.954 176.117 0.241 0.000 1.192 84 I CA 1.076 62.507 61.300 0.218 0.000 1.426 84 I CB 0.412 38.545 38.000 0.222 0.000 1.367 84 I HN 0.815 nan 8.210 nan 0.000 0.563 85 G N 7.102 116.023 108.800 0.203 0.000 2.511 85 G HA2 0.520 4.489 3.960 0.014 0.000 0.318 85 G HA3 0.520 4.489 3.960 0.014 0.000 0.318 85 G C -1.376 173.618 174.900 0.158 0.000 1.210 85 G CA -0.746 44.468 45.100 0.191 0.000 0.969 85 G HN 0.537 nan 8.290 nan 0.000 0.484 86 L N 1.138 122.455 121.223 0.157 0.000 2.255 86 L HA 0.407 4.755 4.340 0.014 0.000 0.289 86 L C 1.133 178.111 176.870 0.179 0.000 1.046 86 L CA -0.324 54.576 54.840 0.100 0.000 0.816 86 L CB 0.896 42.988 42.059 0.056 0.000 1.197 86 L HN 0.543 nan 8.230 nan 0.000 0.427 87 L N 2.516 123.786 121.223 0.079 0.000 2.109 87 L HA 0.136 4.484 4.340 0.014 0.000 0.207 87 L C 0.123 177.144 176.870 0.252 0.000 1.086 87 L CA 0.747 55.662 54.840 0.124 0.000 0.760 87 L CB -0.083 41.957 42.059 -0.032 0.000 0.910 87 L HN 0.640 nan 8.230 nan 0.000 0.437 88 D N -2.106 118.305 120.400 0.017 0.000 2.663 88 D HA 0.426 5.074 4.640 0.014 0.000 0.233 88 D C -1.645 174.422 176.300 -0.388 0.000 1.240 88 D CA -0.232 53.721 54.000 -0.079 0.000 0.774 88 D CB 2.628 43.605 40.800 0.296 0.000 1.443 88 D HN -0.282 nan 8.370 nan 0.000 0.441 89 V N 3.082 122.710 119.914 -0.476 0.000 2.808 89 V HA 0.897 5.026 4.120 0.014 0.000 0.308 89 V C -1.659 174.449 176.094 0.023 0.000 1.099 89 V CA -0.485 61.623 62.300 -0.320 0.000 0.920 89 V CB 1.280 32.850 31.823 -0.422 0.000 1.014 89 V HN 0.537 nan 8.190 nan 0.000 0.425 90 F N 2.487 122.495 119.950 0.096 0.000 2.686 90 F HA 0.890 5.425 4.527 0.013 0.000 0.311 90 F C -0.786 175.213 175.800 0.332 0.000 1.128 90 F CA -0.674 57.452 58.000 0.210 0.000 0.946 90 F CB 1.790 40.926 39.000 0.228 0.000 1.336 90 F HN 0.533 nan 8.300 nan 0.000 0.457 91 T N 1.604 116.527 114.554 0.615 0.000 2.916 91 T HA 0.485 4.844 4.350 0.014 0.000 0.298 91 T C -2.218 172.663 174.700 0.302 0.000 1.031 91 T CA -1.904 60.521 62.100 0.542 0.000 0.993 91 T CB 1.870 71.115 68.868 0.628 0.000 1.045 91 T HN 0.542 nan 8.240 nan 0.000 0.454 92 P HA 0.119 nan 4.420 nan 0.000 0.222 92 P C 0.461 177.589 177.300 -0.288 0.000 1.147 92 P CA 0.227 62.956 63.100 -0.618 0.000 0.790 92 P CB -0.233 31.255 31.700 -0.354 0.000 0.780 93 A N 0.809 123.648 122.820 0.033 0.000 2.531 93 A HA 0.023 4.351 4.320 0.014 0.000 0.236 93 A C 1.281 178.919 177.584 0.090 0.000 1.062 93 A CA 0.145 52.246 52.037 0.107 0.000 0.760 93 A CB -0.077 19.101 19.000 0.297 0.000 0.995 93 A HN 0.098 nan 8.150 nan 0.000 0.501 94 R N 0.419 120.953 120.500 0.057 0.000 2.334 94 R HA 0.148 4.497 4.340 0.014 0.000 0.212 94 R C 0.133 176.491 176.300 0.096 0.000 0.897 94 R CA 0.852 56.991 56.100 0.066 0.000 1.056 94 R CB 0.172 30.488 30.300 0.028 0.000 1.046 94 R HN 0.856 nan 8.270 nan 0.000 0.513 95 S N -1.363 114.371 115.700 0.056 0.000 2.625 95 S HA 0.147 4.625 4.470 0.014 0.000 0.271 95 S C 0.252 174.637 174.600 -0.357 0.000 1.161 95 S CA -0.913 57.258 58.200 -0.047 0.000 0.820 95 S CB 1.213 64.385 63.200 -0.047 0.000 1.137 95 S HN -0.014 nan 8.310 nan 0.000 0.470 96 L N 1.478 122.289 121.223 -0.687 0.000 2.079 96 L HA -0.026 4.322 4.340 0.014 0.000 0.210 96 L C 2.436 179.118 176.870 -0.314 0.000 1.081 96 L CA 2.246 56.580 54.840 -0.844 0.000 0.752 96 L CB -1.005 40.683 42.059 -0.617 0.000 0.896 96 L HN 0.847 nan 8.230 nan 0.000 0.433 97 E N 0.480 120.563 120.200 -0.195 0.000 2.204 97 E HA -0.244 4.114 4.350 0.014 0.000 0.194 97 E C 1.481 178.041 176.600 -0.066 0.000 0.989 97 E CA 1.377 57.712 56.400 -0.107 0.000 0.824 97 E CB -0.502 29.151 29.700 -0.079 0.000 0.756 97 E HN 0.884 nan 8.360 nan 0.000 0.477 98 E N 0.001 120.174 120.200 -0.045 0.000 2.465 98 E HA 0.066 4.424 4.350 0.014 0.000 0.195 98 E C -0.227 176.410 176.600 0.062 0.000 1.028 98 E CA -0.622 55.777 56.400 -0.002 0.000 0.899 98 E CB -0.317 29.384 29.700 0.001 0.000 1.032 98 E HN 0.006 nan 8.360 nan 0.000 0.468 99 F N 2.222 122.091 119.950 -0.135 0.000 2.466 99 F HA 0.300 4.835 4.527 0.014 0.000 0.363 99 F C 0.416 176.218 175.800 0.004 0.000 1.109 99 F CA -0.505 57.453 58.000 -0.071 0.000 1.161 99 F CB 0.940 39.809 39.000 -0.219 0.000 1.117 99 F HN -0.085 nan 8.300 nan 0.000 0.539 100 N N 2.244 120.790 118.700 -0.258 0.000 2.149 100 N HA 0.074 4.823 4.740 0.014 0.000 0.229 100 N C -1.326 174.065 175.510 -0.199 0.000 1.284 100 N CA 0.067 53.000 53.050 -0.195 0.000 0.864 100 N CB 0.573 39.014 38.487 -0.077 0.000 1.169 100 N HN 0.477 nan 8.380 nan 0.000 0.478 101 D N 0.035 120.325 120.400 -0.182 0.000 2.457 101 D HA 0.422 5.070 4.640 0.014 0.000 0.240 101 D C -0.934 175.336 176.300 -0.050 0.000 1.041 101 D CA -0.350 53.550 54.000 -0.166 0.000 0.861 101 D CB 2.982 43.738 40.800 -0.074 0.000 1.394 101 D HN -0.264 nan 8.370 nan 0.000 0.473 102 V N 2.217 121.993 119.914 -0.230 0.000 2.577 102 V HA 0.349 4.478 4.120 0.014 0.000 0.303 102 V C -1.255 174.591 176.094 -0.414 0.000 1.042 102 V CA -0.736 61.495 62.300 -0.116 0.000 0.872 102 V CB 1.337 33.104 31.823 -0.092 0.000 0.998 102 V HN 0.407 nan 8.190 nan 0.000 0.423 103 Y N 4.604 124.617 120.300 -0.478 0.000 2.393 103 Y HA 0.755 5.312 4.550 0.013 0.000 0.341 103 Y C -0.155 175.357 175.900 -0.648 0.000 0.988 103 Y CA -0.861 56.813 58.100 -0.710 0.000 1.078 103 Y CB 1.835 39.524 38.460 -1.284 0.000 1.203 103 Y HN 0.439 nan 8.280 nan 0.000 0.453 104 L N 3.619 124.659 121.223 -0.304 0.000 2.346 104 L HA 0.828 5.176 4.340 0.014 0.000 0.274 104 L C -0.987 175.778 176.870 -0.175 0.000 1.007 104 L CA -1.099 53.596 54.840 -0.241 0.000 0.818 104 L CB 1.841 43.788 42.059 -0.187 0.000 1.284 104 L HN 0.283 nan 8.230 nan 0.000 0.424 105 V N 1.132 120.954 119.914 -0.154 0.000 2.588 105 V HA 0.687 4.816 4.120 0.014 0.000 0.304 105 V C -0.151 175.898 176.094 -0.074 0.000 1.042 105 V CA -0.318 61.919 62.300 -0.106 0.000 0.877 105 V CB 1.903 33.667 31.823 -0.097 0.000 0.996 105 V HN 0.870 nan 8.190 nan 0.000 0.425 106 T N 1.779 116.300 114.554 -0.055 0.000 2.804 106 T HA 0.522 4.880 4.350 0.014 0.000 0.290 106 T C -0.758 173.915 174.700 -0.045 0.000 1.099 106 T CA -0.561 61.517 62.100 -0.037 0.000 1.011 106 T CB 1.129 70.017 68.868 0.033 0.000 1.291 106 T HN 0.778 nan 8.240 nan 0.000 0.523 107 H N 0.816 119.912 119.070 0.042 0.000 2.928 107 H HA 0.338 4.902 4.556 0.013 0.000 0.338 107 H C 0.020 175.370 175.328 0.037 0.000 1.047 107 H CA -0.125 55.948 56.048 0.043 0.000 1.435 107 H CB 0.296 30.081 29.762 0.039 0.000 1.428 107 H HN 0.228 nan 8.280 nan 0.000 0.590 108 L N 3.758 125.075 121.223 0.157 0.000 2.360 108 L HA 0.132 4.480 4.340 0.014 0.000 0.276 108 L C -0.688 176.244 176.870 0.105 0.000 1.121 108 L CA 0.069 54.973 54.840 0.108 0.000 0.845 108 L CB 0.133 42.248 42.059 0.094 0.000 1.143 108 L HN 0.566 nan 8.230 nan 0.000 0.452 109 M N 3.624 123.267 119.600 0.072 0.000 2.478 109 M HA 0.350 4.838 4.480 0.014 0.000 0.327 109 M C 1.179 177.502 176.300 0.037 0.000 1.187 109 M CA -0.242 55.087 55.300 0.050 0.000 1.022 109 M CB 0.999 33.620 32.600 0.035 0.000 1.629 109 M HN 0.700 nan 8.290 nan 0.000 0.461 110 G N 1.341 110.159 108.800 0.030 0.000 2.425 110 G HA2 0.319 4.287 3.960 0.014 0.000 0.213 110 G HA3 0.319 4.287 3.960 0.014 0.000 0.213 110 G C 0.259 175.169 174.900 0.016 0.000 1.201 110 G CA 0.832 45.948 45.100 0.026 0.000 0.799 110 G HN 0.797 nan 8.290 nan 0.000 0.534 111 A N -0.410 122.416 122.820 0.010 0.000 2.564 111 A HA 0.638 4.966 4.320 0.014 0.000 0.288 111 A C -1.296 176.285 177.584 -0.005 0.000 1.164 111 A CA -0.079 51.959 52.037 0.002 0.000 0.712 111 A CB 1.313 20.314 19.000 0.001 0.000 1.303 111 A HN 0.312 nan 8.150 nan 0.000 0.418 112 D N -1.012 119.381 120.400 -0.012 0.000 2.549 112 D HA 0.439 5.087 4.640 0.014 0.000 0.270 112 D C 0.583 176.866 176.300 -0.029 0.000 1.181 112 D CA -0.586 53.400 54.000 -0.024 0.000 1.070 112 D CB 0.271 41.053 40.800 -0.029 0.000 1.154 112 D HN 0.185 nan 8.370 nan 0.000 0.602 113 L N 0.081 121.277 121.223 -0.045 0.000 2.291 113 L HA 0.094 4.443 4.340 0.014 0.000 0.214 113 L C 1.586 178.437 176.870 -0.033 0.000 1.120 113 L CA 1.296 56.109 54.840 -0.046 0.000 0.799 113 L CB -1.297 40.721 42.059 -0.069 0.000 0.925 113 L HN 0.430 nan 8.230 nan 0.000 0.446 114 N N -0.389 118.293 118.700 -0.031 0.000 2.069 114 N HA -0.236 4.512 4.740 0.014 0.000 0.191 114 N C 1.372 176.883 175.510 0.000 0.000 1.031 114 N CA 1.854 54.899 53.050 -0.008 0.000 0.852 114 N CB -0.215 38.269 38.487 -0.005 0.000 1.018 114 N HN 0.508 nan 8.380 nan 0.000 0.423 115 N N 0.395 119.092 118.700 -0.005 0.000 2.223 115 N HA -0.058 4.690 4.740 0.014 0.000 0.185 115 N C 1.514 177.020 175.510 -0.006 0.000 1.016 115 N CA 0.690 53.739 53.050 -0.002 0.000 0.863 115 N CB 0.016 38.502 38.487 -0.003 0.000 0.983 115 N HN 0.230 nan 8.380 nan 0.000 0.429 116 I N 0.421 120.983 120.570 -0.013 0.000 2.163 116 I HA -0.213 3.965 4.170 0.014 0.000 0.240 116 I C 2.035 178.140 176.117 -0.021 0.000 1.081 116 I CA 0.816 62.102 61.300 -0.022 0.000 1.353 116 I CB -0.314 37.670 38.000 -0.027 0.000 1.054 116 I HN -0.022 nan 8.210 nan 0.000 0.407 117 V N 1.340 121.249 119.914 -0.010 0.000 2.252 117 V HA -0.314 3.814 4.120 0.014 0.000 0.249 117 V C 1.113 177.209 176.094 0.004 0.000 1.056 117 V CA 1.939 64.240 62.300 0.000 0.000 1.022 117 V CB -1.202 30.631 31.823 0.015 0.000 0.641 117 V HN 0.761 nan 8.190 nan 0.000 0.445 118 K N -0.865 119.541 120.400 0.010 0.000 3.540 118 K HA -0.331 3.998 4.320 0.014 0.000 0.274 118 K C 0.250 176.858 176.600 0.014 0.000 0.890 118 K CA 0.529 56.824 56.287 0.012 0.000 0.701 118 K CB -2.715 29.788 32.500 0.005 0.000 1.523 118 K HN 0.448 nan 8.250 nan 0.000 0.450 119 C N -1.369 117.943 119.300 0.020 0.000 4.570 119 C HA -0.286 4.182 4.460 0.014 0.000 0.280 119 C C 1.013 176.008 174.990 0.009 0.000 1.622 119 C CA 1.501 60.529 59.018 0.016 0.000 1.837 119 C CB -2.428 25.322 27.740 0.017 0.000 1.869 119 C HN 0.978 nan 8.230 nan 0.000 0.686 120 Q N 0.617 120.421 119.800 0.007 0.000 2.257 120 Q HA 0.626 4.974 4.340 0.014 0.000 0.262 120 Q C -0.520 175.484 176.000 0.007 0.000 0.997 120 Q CA -0.753 55.053 55.803 0.005 0.000 0.873 120 Q CB 1.256 29.994 28.738 0.000 0.000 1.312 120 Q HN 0.462 nan 8.270 nan 0.000 0.450 121 K N 1.620 122.027 120.400 0.012 0.000 2.382 121 K HA 0.185 4.513 4.320 0.014 0.000 0.275 121 K C -0.665 175.948 176.600 0.022 0.000 1.009 121 K CA -0.189 56.111 56.287 0.021 0.000 0.970 121 K CB 0.466 32.982 32.500 0.027 0.000 0.934 121 K HN 0.409 nan 8.250 nan 0.000 0.479 122 L N 1.354 122.599 121.223 0.036 0.000 2.352 122 L HA 0.234 4.582 4.340 0.014 0.000 0.269 122 L C 0.771 177.701 176.870 0.100 0.000 1.034 122 L CA -0.395 54.473 54.840 0.047 0.000 0.806 122 L CB 1.288 43.376 42.059 0.048 0.000 1.244 122 L HN 0.721 nan 8.230 nan 0.000 0.447 123 T N -3.339 111.308 114.554 0.155 0.000 2.856 123 T HA 0.030 4.388 4.350 0.014 0.000 0.306 123 T C 0.784 175.592 174.700 0.181 0.000 1.062 123 T CA -0.280 61.924 62.100 0.172 0.000 1.083 123 T CB 0.580 69.575 68.868 0.211 0.000 0.984 123 T HN 0.684 nan 8.240 nan 0.000 0.542 124 D N 0.071 120.556 120.400 0.142 0.000 2.149 124 D HA -0.157 4.491 4.640 0.014 0.000 0.198 124 D C 1.655 178.041 176.300 0.142 0.000 0.990 124 D CA 1.264 55.361 54.000 0.160 0.000 0.839 124 D CB -0.222 40.664 40.800 0.144 0.000 0.948 124 D HN 0.697 nan 8.370 nan 0.000 0.460 125 D N -1.371 119.084 120.400 0.091 0.000 2.224 125 D HA -0.130 4.518 4.640 0.014 0.000 0.205 125 D C 1.719 178.062 176.300 0.071 0.000 0.965 125 D CA 0.595 54.623 54.000 0.047 0.000 0.852 125 D CB 0.051 40.830 40.800 -0.036 0.000 0.947 125 D HN 0.436 nan 8.370 nan 0.000 0.494 126 H N -0.030 119.123 119.070 0.139 0.000 2.357 126 H HA -0.053 4.511 4.556 0.014 0.000 0.301 126 H C 2.347 177.777 175.328 0.170 0.000 1.082 126 H CA 0.622 56.768 56.048 0.163 0.000 1.342 126 H CB 0.106 29.939 29.762 0.118 0.000 1.389 126 H HN 0.051 nan 8.280 nan 0.000 0.511 127 V N 1.351 121.431 119.914 0.276 0.000 2.295 127 V HA -0.268 3.860 4.120 0.014 0.000 0.246 127 V C 2.474 178.737 176.094 0.281 0.000 1.049 127 V CA 1.607 64.055 62.300 0.246 0.000 1.024 127 V CB -0.549 31.422 31.823 0.247 0.000 0.648 127 V HN 0.397 nan 8.190 nan 0.000 0.447 128 Q N -0.972 118.959 119.800 0.218 0.000 2.062 128 Q HA -0.291 4.057 4.340 0.014 0.000 0.209 128 Q C 2.204 178.354 176.000 0.250 0.000 0.996 128 Q CA 2.491 58.389 55.803 0.159 0.000 0.859 128 Q CB -0.405 28.334 28.738 0.002 0.000 0.920 128 Q HN 0.622 nan 8.270 nan 0.000 0.415 129 F N 0.943 120.817 119.950 -0.127 0.000 2.134 129 F HA -0.157 4.378 4.527 0.013 0.000 0.299 129 F C 1.812 177.519 175.800 -0.154 0.000 1.097 129 F CA 1.239 58.968 58.000 -0.451 0.000 1.264 129 F CB -0.268 38.504 39.000 -0.380 0.000 1.001 129 F HN -0.026 nan 8.300 nan 0.000 0.479 130 L N -0.493 120.670 121.223 -0.099 0.000 2.005 130 L HA -0.225 4.123 4.340 0.014 0.000 0.207 130 L C 2.480 179.271 176.870 -0.133 0.000 1.072 130 L CA 0.695 55.426 54.840 -0.183 0.000 0.744 130 L CB -0.743 41.294 42.059 -0.037 0.000 0.895 130 L HN 0.063 nan 8.230 nan 0.000 0.433 131 I N -0.651 119.940 120.570 0.034 0.000 2.208 131 I HA -0.340 3.839 4.170 0.014 0.000 0.245 131 I C 2.550 178.582 176.117 -0.143 0.000 1.097 131 I CA 1.663 63.000 61.300 0.062 0.000 1.363 131 I CB -1.326 36.867 38.000 0.320 0.000 1.051 131 I HN 0.265 nan 8.210 nan 0.000 0.413 132 Y N 2.207 122.308 120.300 -0.332 0.000 2.102 132 Y HA -0.325 4.232 4.550 0.012 0.000 0.280 132 Y C 2.759 178.386 175.900 -0.454 0.000 1.178 132 Y CA 2.147 59.833 58.100 -0.689 0.000 1.146 132 Y CB -0.429 37.737 38.460 -0.489 0.000 0.968 132 Y HN 0.271 nan 8.280 nan 0.000 0.504 133 Q N -0.195 119.327 119.800 -0.463 0.000 2.079 133 Q HA -0.151 4.197 4.340 0.014 0.000 0.200 133 Q C 2.375 178.151 176.000 -0.374 0.000 0.974 133 Q CA 1.946 57.476 55.803 -0.455 0.000 0.840 133 Q CB -0.199 28.269 28.738 -0.450 0.000 0.898 133 Q HN 0.573 nan 8.270 nan 0.000 0.430 134 I N 0.682 121.064 120.570 -0.313 0.000 2.163 134 I HA -0.318 3.860 4.170 0.014 0.000 0.243 134 I C 2.163 178.106 176.117 -0.291 0.000 1.085 134 I CA 1.251 62.401 61.300 -0.251 0.000 1.347 134 I CB -0.258 37.631 38.000 -0.185 0.000 1.044 134 I HN 0.199 nan 8.210 nan 0.000 0.408 135 L N 0.009 121.023 121.223 -0.347 0.000 2.141 135 L HA -0.179 4.169 4.340 0.014 0.000 0.209 135 L C 2.741 179.383 176.870 -0.379 0.000 1.094 135 L CA 1.046 55.681 54.840 -0.342 0.000 0.763 135 L CB -0.492 41.344 42.059 -0.371 0.000 0.908 135 L HN 0.206 nan 8.230 nan 0.000 0.437 136 R N 0.151 120.356 120.500 -0.493 0.000 2.073 136 R HA -0.133 4.215 4.340 0.014 0.000 0.234 136 R C 2.289 178.396 176.300 -0.321 0.000 1.134 136 R CA 1.516 57.386 56.100 -0.384 0.000 0.952 136 R CB -0.497 29.533 30.300 -0.450 0.000 0.850 136 R HN 0.366 nan 8.270 nan 0.000 0.433 137 G N 0.867 109.465 108.800 -0.337 0.000 2.418 137 G HA2 -0.232 3.736 3.960 0.014 0.000 0.217 137 G HA3 -0.232 3.736 3.960 0.014 0.000 0.217 137 G C 1.464 176.116 174.900 -0.414 0.000 1.158 137 G CA 0.526 45.347 45.100 -0.466 0.000 0.771 137 G HN 0.221 nan 8.290 nan 0.000 0.545 138 L N 0.047 121.046 121.223 -0.373 0.000 2.056 138 L HA -0.055 4.294 4.340 0.014 0.000 0.207 138 L C 2.872 179.452 176.870 -0.483 0.000 1.078 138 L CA 1.427 55.972 54.840 -0.493 0.000 0.749 138 L CB -0.346 41.421 42.059 -0.487 0.000 0.901 138 L HN 0.239 nan 8.230 nan 0.000 0.433 139 K N -0.235 119.990 120.400 -0.292 0.000 2.044 139 K HA -0.300 4.028 4.320 0.014 0.000 0.210 139 K C 2.268 178.795 176.600 -0.121 0.000 1.049 139 K CA 2.167 58.366 56.287 -0.147 0.000 0.927 139 K CB -0.395 32.052 32.500 -0.088 0.000 0.713 139 K HN 0.179 nan 8.250 nan 0.000 0.443 140 Y N 1.288 121.391 120.300 -0.329 0.000 2.097 140 Y HA -0.225 4.332 4.550 0.011 0.000 0.282 140 Y C 2.009 177.765 175.900 -0.239 0.000 1.152 140 Y CA 1.931 59.842 58.100 -0.316 0.000 1.136 140 Y CB -0.229 37.845 38.460 -0.643 0.000 0.975 140 Y HN 0.035 nan 8.280 nan 0.000 0.498 141 I N -0.415 120.024 120.570 -0.220 0.000 2.179 141 I HA -0.392 3.787 4.170 0.014 0.000 0.242 141 I C 2.306 178.367 176.117 -0.093 0.000 1.088 141 I CA 1.994 63.151 61.300 -0.239 0.000 1.357 141 I CB -0.638 37.194 38.000 -0.281 0.000 1.051 141 I HN 0.351 nan 8.210 nan 0.000 0.409 142 H N -0.202 118.798 119.070 -0.118 0.000 2.421 142 H HA -0.141 4.422 4.556 0.013 0.000 0.298 142 H C 2.482 177.767 175.328 -0.072 0.000 1.087 142 H CA 1.232 57.240 56.048 -0.065 0.000 1.330 142 H CB -0.005 29.737 29.762 -0.034 0.000 1.388 142 H HN 0.401 nan 8.280 nan 0.000 0.526 143 S N 0.602 116.306 115.700 0.005 0.000 2.474 143 S HA -0.028 4.450 4.470 0.014 0.000 0.235 143 S C 1.966 176.536 174.600 -0.049 0.000 0.997 143 S CA 0.598 58.778 58.200 -0.034 0.000 0.949 143 S CB 0.053 63.210 63.200 -0.073 0.000 0.766 143 S HN 0.408 nan 8.310 nan 0.000 0.517 144 A N 1.005 123.773 122.820 -0.086 0.000 2.337 144 A HA 0.302 4.630 4.320 0.014 0.000 0.227 144 A C 0.366 177.982 177.584 0.053 0.000 1.259 144 A CA 0.146 52.169 52.037 -0.023 0.000 0.870 144 A CB -0.442 18.504 19.000 -0.090 0.000 0.927 144 A HN 0.347 nan 8.150 nan 0.000 0.497 145 D N -0.739 119.689 120.400 0.047 0.000 2.751 145 D HA -0.169 4.479 4.640 0.014 0.000 0.233 145 D C -0.270 176.086 176.300 0.093 0.000 1.149 145 D CA 1.147 55.184 54.000 0.061 0.000 0.682 145 D CB -1.504 39.331 40.800 0.059 0.000 1.068 145 D HN 0.595 nan 8.370 nan 0.000 0.429 146 I N 0.466 121.087 120.570 0.086 0.000 2.359 146 I HA 0.347 4.526 4.170 0.014 0.000 0.294 146 I C 0.859 177.085 176.117 0.182 0.000 0.987 146 I CA -0.798 60.566 61.300 0.107 0.000 1.225 146 I CB 1.353 39.364 38.000 0.018 0.000 1.366 146 I HN -0.158 nan 8.210 nan 0.000 0.466 147 I N 4.847 125.528 120.570 0.185 0.000 2.377 147 I HA 0.197 4.375 4.170 0.014 0.000 0.293 147 I C 1.202 177.482 176.117 0.271 0.000 0.987 147 I CA -0.568 60.873 61.300 0.234 0.000 1.185 147 I CB 1.501 39.616 38.000 0.191 0.000 1.341 147 I HN 0.664 nan 8.210 nan 0.000 0.455 148 H N 6.446 125.653 119.070 0.229 0.000 2.299 148 H HA -0.046 4.518 4.556 0.013 0.000 0.302 148 H C 1.113 176.535 175.328 0.156 0.000 1.078 148 H CA 2.144 58.320 56.048 0.212 0.000 1.323 148 H CB 0.420 30.284 29.762 0.170 0.000 1.381 148 H HN 0.676 nan 8.280 nan 0.000 0.498 149 R N -1.128 119.575 120.500 0.339 0.000 3.590 149 R HA -0.193 4.155 4.340 0.014 0.000 0.463 149 R C -0.156 176.253 176.300 0.180 0.000 0.657 149 R CA 1.440 57.646 56.100 0.175 0.000 1.512 149 R CB -1.504 28.878 30.300 0.138 0.000 2.154 149 R HN 0.404 nan 8.270 nan 0.000 0.409 150 D N 0.066 120.702 120.400 0.394 0.000 3.007 150 D HA 0.242 4.890 4.640 0.014 0.000 0.363 150 D C -0.712 175.648 176.300 0.100 0.000 1.474 150 D CA -0.249 53.898 54.000 0.244 0.000 0.767 150 D CB 0.423 41.378 40.800 0.258 0.000 1.227 150 D HN 0.123 nan 8.370 nan 0.000 0.471 151 L N 1.908 123.032 121.223 -0.165 0.000 2.499 151 L HA 0.224 4.572 4.340 0.014 0.000 0.273 151 L C 0.446 177.181 176.870 -0.225 0.000 1.195 151 L CA 0.720 55.327 54.840 -0.389 0.000 0.882 151 L CB 0.309 42.165 42.059 -0.337 0.000 1.133 151 L HN 0.188 nan 8.230 nan 0.000 0.483 152 K N 2.212 122.423 120.400 -0.316 0.000 2.607 152 K HA 0.378 4.706 4.320 0.014 0.000 0.287 152 K C -2.792 173.549 176.600 -0.431 0.000 0.996 152 K CA -1.587 54.368 56.287 -0.553 0.000 0.876 152 K CB 1.186 33.380 32.500 -0.510 0.000 1.496 152 K HN -0.066 nan 8.250 nan 0.000 0.415 153 P HA -0.261 nan 4.420 nan 0.000 0.217 153 P C 1.286 178.488 177.300 -0.163 0.000 1.151 153 P CA 2.062 65.005 63.100 -0.261 0.000 0.849 153 P CB 0.057 31.632 31.700 -0.208 0.000 0.787 154 S N -2.145 113.461 115.700 -0.156 0.000 2.515 154 S HA -0.039 4.439 4.470 0.014 0.000 0.231 154 S C 1.573 176.134 174.600 -0.064 0.000 0.987 154 S CA 0.724 58.871 58.200 -0.088 0.000 0.936 154 S CB -0.973 62.183 63.200 -0.072 0.000 0.766 154 S HN 0.069 nan 8.310 nan 0.000 0.528 155 N N 1.053 119.706 118.700 -0.079 0.000 2.322 155 N HA 0.310 5.059 4.740 0.014 0.000 0.194 155 N C -0.711 174.782 175.510 -0.029 0.000 1.126 155 N CA 0.206 53.242 53.050 -0.023 0.000 0.845 155 N CB 0.204 38.688 38.487 -0.005 0.000 0.976 155 N HN 0.474 nan 8.380 nan 0.000 0.475 156 L N 0.811 121.995 121.223 -0.065 0.000 2.345 156 L HA 0.569 4.917 4.340 0.014 0.000 0.274 156 L C -0.319 176.522 176.870 -0.049 0.000 0.999 156 L CA -0.718 54.083 54.840 -0.065 0.000 0.849 156 L CB 1.684 43.681 42.059 -0.103 0.000 1.220 156 L HN -0.154 nan 8.230 nan 0.000 0.422 157 A N 3.748 126.550 122.820 -0.030 0.000 2.312 157 A HA 0.889 5.217 4.320 0.014 0.000 0.326 157 A C -0.552 177.015 177.584 -0.030 0.000 1.172 157 A CA -0.481 51.544 52.037 -0.020 0.000 0.821 157 A CB 1.448 20.448 19.000 -0.001 0.000 1.166 157 A HN 0.388 nan 8.150 nan 0.000 0.493 158 V N 2.842 122.743 119.914 -0.021 0.000 2.709 158 V HA 0.367 4.495 4.120 0.014 0.000 0.308 158 V C -0.286 175.809 176.094 0.001 0.000 1.062 158 V CA -0.909 61.379 62.300 -0.020 0.000 0.901 158 V CB 1.922 33.734 31.823 -0.018 0.000 1.003 158 V HN 1.129 nan 8.190 nan 0.000 0.425 159 N N 2.295 121.000 118.700 0.008 0.000 2.476 159 N HA 0.269 5.018 4.740 0.014 0.000 0.287 159 N C 0.682 176.218 175.510 0.043 0.000 1.262 159 N CA -0.561 52.503 53.050 0.024 0.000 0.980 159 N CB 0.535 39.033 38.487 0.018 0.000 1.163 159 N HN 0.497 nan 8.380 nan 0.000 0.592 160 E N -0.712 119.514 120.200 0.044 0.000 2.130 160 E HA -0.171 4.187 4.350 0.014 0.000 0.196 160 E C 0.280 176.924 176.600 0.073 0.000 0.998 160 E CA 1.615 58.045 56.400 0.050 0.000 0.806 160 E CB -0.321 29.404 29.700 0.042 0.000 0.738 160 E HN 0.577 nan 8.360 nan 0.000 0.459 161 D N -0.836 119.615 120.400 0.085 0.000 2.336 161 D HA 0.025 4.673 4.640 0.014 0.000 0.229 161 D C 0.048 176.477 176.300 0.215 0.000 1.061 161 D CA 0.287 54.359 54.000 0.120 0.000 0.875 161 D CB 0.022 40.885 40.800 0.106 0.000 0.904 161 D HN 0.124 nan 8.370 nan 0.000 0.525 162 C N 1.166 120.579 119.300 0.188 0.000 4.417 162 C HA -0.173 4.295 4.460 0.014 0.000 0.284 162 C C 0.506 175.588 174.990 0.153 0.000 1.379 162 C CA -0.141 59.010 59.018 0.222 0.000 1.918 162 C CB -2.439 25.535 27.740 0.391 0.000 1.280 162 C HN 0.385 nan 8.230 nan 0.000 0.783 163 E N -0.085 120.181 120.200 0.110 0.000 2.290 163 E HA 0.463 4.821 4.350 0.014 0.000 0.277 163 E C -0.048 176.501 176.600 -0.085 0.000 1.035 163 E CA 0.019 56.418 56.400 -0.002 0.000 0.873 163 E CB 0.851 30.573 29.700 0.037 0.000 1.029 163 E HN 0.561 nan 8.360 nan 0.000 0.419 164 L N 3.232 124.353 121.223 -0.169 0.000 2.334 164 L HA 0.456 4.804 4.340 0.014 0.000 0.276 164 L C -0.958 175.843 176.870 -0.116 0.000 1.014 164 L CA -0.525 54.226 54.840 -0.148 0.000 0.815 164 L CB 0.896 42.830 42.059 -0.208 0.000 1.268 164 L HN 0.384 nan 8.230 nan 0.000 0.428 165 K N 5.325 125.681 120.400 -0.074 0.000 2.371 165 K HA 0.533 4.861 4.320 0.014 0.000 0.251 165 K C -1.266 175.328 176.600 -0.010 0.000 0.934 165 K CA -0.695 55.570 56.287 -0.037 0.000 0.798 165 K CB 2.475 34.970 32.500 -0.009 0.000 1.204 165 K HN 0.511 nan 8.250 nan 0.000 0.427 166 I N 4.444 125.025 120.570 0.019 0.000 2.342 166 I HA 0.242 4.420 4.170 0.014 0.000 0.291 166 I C -0.206 176.054 176.117 0.238 0.000 1.010 166 I CA -0.587 60.763 61.300 0.084 0.000 1.308 166 I CB 0.455 38.486 38.000 0.053 0.000 1.400 166 I HN 0.266 nan 8.210 nan 0.000 0.488 167 L N 4.942 126.308 121.223 0.238 0.000 2.322 167 L HA 0.560 4.908 4.340 0.014 0.000 0.269 167 L C -0.112 176.905 176.870 0.246 0.000 1.012 167 L CA -0.838 54.129 54.840 0.212 0.000 0.815 167 L CB 1.035 43.143 42.059 0.082 0.000 1.295 167 L HN 0.537 nan 8.230 nan 0.000 0.438 168 D N 0.259 120.611 120.400 -0.079 0.000 2.907 168 D HA -0.187 4.461 4.640 0.014 0.000 0.226 168 D C -0.538 175.422 176.300 -0.567 0.000 1.141 168 D CA 0.964 54.803 54.000 -0.269 0.000 0.779 168 D CB -1.287 39.458 40.800 -0.091 0.000 1.095 168 D HN 0.392 nan 8.370 nan 0.000 0.430 169 F N -1.631 118.041 119.950 -0.463 0.000 2.371 169 F HA 0.569 5.105 4.527 0.015 0.000 0.329 169 F C 1.647 177.267 175.800 -0.300 0.000 1.107 169 F CA -0.303 57.281 58.000 -0.694 0.000 1.137 169 F CB 0.831 39.677 39.000 -0.257 0.000 1.214 169 F HN 0.014 nan 8.300 nan 0.000 0.536 170 G N 1.563 110.340 108.800 -0.039 0.000 2.160 170 G HA2 -0.239 3.730 3.960 0.014 0.000 0.251 170 G HA3 -0.239 3.730 3.960 0.014 0.000 0.251 170 G C -0.491 174.416 174.900 0.012 0.000 1.008 170 G CA 0.348 45.483 45.100 0.059 0.000 0.724 170 G HN 0.723 nan 8.290 nan 0.000 0.514 175 T N -0.637 113.979 114.554 0.103 0.000 2.860 175 T HA 0.043 4.402 4.350 0.014 0.000 0.299 175 T C 0.998 175.743 174.700 0.076 0.000 1.045 175 T CA -0.524 61.616 62.100 0.067 0.000 1.071 175 T CB 0.910 69.801 68.868 0.038 0.000 0.985 175 T HN 0.493 nan 8.240 nan 0.000 0.537 176 D N 0.360 120.792 120.400 0.053 0.000 2.133 176 D HA -0.172 4.476 4.640 0.014 0.000 0.195 176 D C 1.690 178.022 176.300 0.052 0.000 0.997 176 D CA 1.427 55.457 54.000 0.050 0.000 0.840 176 D CB -0.260 40.554 40.800 0.023 0.000 0.947 176 D HN 0.812 nan 8.370 nan 0.000 0.452 177 D N 1.005 121.429 120.400 0.040 0.000 2.117 177 D HA -0.154 4.494 4.640 0.014 0.000 0.197 177 D C 1.512 177.831 176.300 0.032 0.000 0.987 177 D CA 0.897 54.917 54.000 0.033 0.000 0.829 177 D CB 0.176 40.991 40.800 0.025 0.000 0.961 177 D HN 0.471 nan 8.370 nan 0.000 0.460 178 E N -0.596 119.629 120.200 0.041 0.000 2.502 178 E HA -0.059 4.299 4.350 0.014 0.000 0.194 178 E C 1.425 178.009 176.600 -0.027 0.000 1.062 178 E CA 0.099 56.515 56.400 0.026 0.000 0.867 178 E CB 0.019 29.771 29.700 0.088 0.000 0.888 178 E HN 0.285 nan 8.360 nan 0.000 0.510 179 M N 1.315 120.916 119.600 0.002 0.000 2.383 179 M HA 0.170 4.658 4.480 0.014 0.000 0.247 179 M C 0.009 176.328 176.300 0.033 0.000 1.117 179 M CA 0.337 55.617 55.300 -0.034 0.000 0.995 179 M CB 0.751 33.365 32.600 0.024 0.000 1.480 179 M HN -0.129 nan 8.290 nan 0.000 0.485 180 T N 1.027 115.613 114.554 0.053 0.000 2.837 180 T HA 0.623 4.981 4.350 0.014 0.000 0.285 180 T C 0.728 175.460 174.700 0.054 0.000 0.984 180 T CA 0.475 62.636 62.100 0.101 0.000 1.049 180 T CB 1.753 70.668 68.868 0.079 0.000 0.947 180 T HN 0.645 nan 8.240 nan 0.000 0.472 181 G N 1.909 110.770 108.800 0.102 0.000 2.527 181 G HA2 -0.236 3.732 3.960 0.014 0.000 0.227 181 G HA3 -0.236 3.732 3.960 0.014 0.000 0.227 181 G C -0.699 174.307 174.900 0.176 0.000 1.291 181 G CA -0.511 44.668 45.100 0.131 0.000 0.904 181 G HN 0.763 nan 8.290 nan 0.000 0.577 182 Y N 1.753 122.112 120.300 0.099 0.000 2.636 182 Y HA 0.477 5.036 4.550 0.014 0.000 0.334 182 Y C 0.852 176.764 175.900 0.020 0.000 1.286 182 Y CA -0.027 58.216 58.100 0.238 0.000 1.688 182 Y CB -0.256 38.359 38.460 0.258 0.000 1.662 182 Y HN 1.035 nan 8.280 nan 0.000 0.465 183 V N 0.931 120.507 119.914 -0.564 0.000 2.709 183 V HA 0.725 4.853 4.120 0.014 0.000 0.308 183 V C 0.687 175.665 176.094 -1.861 0.000 1.062 183 V CA -0.431 61.289 62.300 -0.966 0.000 0.901 183 V CB 1.116 32.662 31.823 -0.462 0.000 1.003 183 V HN 0.477 nan 8.190 nan 0.000 0.425 184 A N 2.587 124.382 122.820 -1.709 0.000 2.131 184 A HA -0.069 4.259 4.320 0.014 0.000 0.220 184 A C 2.012 179.331 177.584 -0.441 0.000 1.158 184 A CA 2.228 53.622 52.037 -1.072 0.000 0.665 184 A CB -0.872 17.920 19.000 -0.346 0.000 0.795 184 A HN 1.498 nan 8.150 nan 0.000 0.460 185 T N -3.432 110.825 114.554 -0.496 0.000 3.035 185 T HA -0.028 4.330 4.350 0.014 0.000 0.268 185 T C 1.724 176.234 174.700 -0.317 0.000 1.109 185 T CA 1.263 63.136 62.100 -0.378 0.000 1.119 185 T CB -0.094 68.518 68.868 -0.427 0.000 0.900 185 T HN 0.517 nan 8.240 nan 0.000 0.503 186 R N -1.447 118.837 120.500 -0.361 0.000 2.344 186 R HA 0.175 4.523 4.340 0.014 0.000 0.209 186 R C 1.321 177.581 176.300 -0.065 0.000 0.886 186 R CA -0.189 55.767 56.100 -0.240 0.000 1.040 186 R CB 0.189 30.298 30.300 -0.317 0.000 1.114 186 R HN 0.348 nan 8.270 nan 0.000 0.547 187 W N 0.165 121.359 121.300 -0.177 0.000 2.421 187 W HA -0.104 4.564 4.660 0.013 0.000 0.270 187 W C 0.632 176.912 176.519 -0.397 0.000 1.233 187 W CA 0.667 57.805 57.345 -0.345 0.000 1.226 187 W CB -0.474 28.633 29.460 -0.588 0.000 1.121 187 W HN 0.162 nan 8.180 nan 0.000 0.579 188 Y N -0.334 120.112 120.300 0.243 0.000 2.467 188 Y HA 0.238 4.797 4.550 0.014 0.000 0.250 188 Y C 1.153 177.197 175.900 0.240 0.000 1.155 188 Y CA -0.421 57.818 58.100 0.232 0.000 1.249 188 Y CB -0.279 38.253 38.460 0.120 0.000 1.146 188 Y HN -0.413 nan 8.280 nan 0.000 0.524 189 R N 1.462 122.089 120.500 0.212 0.000 2.390 189 R HA 0.493 4.841 4.340 0.014 0.000 0.291 189 R C 0.283 176.508 176.300 -0.125 0.000 1.070 189 R CA -0.257 55.864 56.100 0.036 0.000 1.014 189 R CB 0.743 30.983 30.300 -0.100 0.000 1.007 189 R HN 0.159 nan 8.270 nan 0.000 0.466 190 A N 5.270 127.899 122.820 -0.317 0.000 2.498 190 A HA 0.156 4.484 4.320 0.014 0.000 0.239 190 A C -1.117 175.978 177.584 -0.815 0.000 1.068 190 A CA -1.014 50.495 52.037 -0.880 0.000 0.766 190 A CB 0.016 18.697 19.000 -0.532 0.000 1.003 190 A HN 0.491 nan 8.150 nan 0.000 0.497 191 P HA -0.218 nan 4.420 nan 0.000 0.218 191 P C 1.089 177.669 177.300 -1.200 0.000 1.148 191 P CA 1.605 64.096 63.100 -1.015 0.000 0.822 191 P CB 0.055 31.112 31.700 -1.071 0.000 0.784 192 E N 0.208 119.854 120.200 -0.923 0.000 2.204 192 E HA -0.140 4.218 4.350 0.014 0.000 0.194 192 E C 2.099 178.496 176.600 -0.339 0.000 0.989 192 E CA 0.797 56.859 56.400 -0.563 0.000 0.824 192 E CB -0.998 28.671 29.700 -0.052 0.000 0.756 192 E HN 0.326 nan 8.360 nan 0.000 0.477 193 I N -0.303 120.042 120.570 -0.375 0.000 2.731 193 I HA -0.024 4.154 4.170 0.014 0.000 0.260 193 I C 2.657 178.632 176.117 -0.236 0.000 1.138 193 I CA 0.236 61.365 61.300 -0.285 0.000 1.461 193 I CB 0.037 37.733 38.000 -0.506 0.000 1.128 193 I HN 0.023 nan 8.210 nan 0.000 0.438 194 M N 0.484 119.894 119.600 -0.316 0.000 2.149 194 M HA -0.179 4.309 4.480 0.014 0.000 0.261 194 M C 0.968 177.203 176.300 -0.109 0.000 1.064 194 M CA 1.959 57.128 55.300 -0.218 0.000 1.102 194 M CB 0.097 32.520 32.600 -0.294 0.000 1.369 194 M HN 0.262 nan 8.290 nan 0.000 0.408 195 L N -0.107 120.954 121.223 -0.270 0.000 3.014 195 L HA 0.263 4.611 4.340 0.014 0.000 0.263 195 L C -0.334 176.517 176.870 -0.033 0.000 1.207 195 L CA -0.341 54.410 54.840 -0.148 0.000 1.017 195 L CB -0.241 41.690 42.059 -0.212 0.000 1.360 195 L HN 0.346 nan 8.230 nan 0.000 0.560 196 N N -0.744 117.936 118.700 -0.034 0.000 2.686 196 N HA -0.253 4.495 4.740 0.014 0.000 0.261 196 N C 0.350 176.007 175.510 0.245 0.000 1.001 196 N CA 0.335 53.448 53.050 0.105 0.000 0.764 196 N CB -0.697 37.856 38.487 0.110 0.000 0.898 196 N HN 0.409 nan 8.380 nan 0.000 0.544 197 W N -0.038 121.293 121.300 0.051 0.000 2.436 197 W HA 0.144 4.812 4.660 0.013 0.000 0.284 197 W C 1.351 177.901 176.519 0.053 0.000 1.225 197 W CA 0.717 58.086 57.345 0.040 0.000 1.271 197 W CB -0.309 29.160 29.460 0.014 0.000 1.114 197 W HN 0.440 nan 8.180 nan 0.000 0.559 198 M N -2.695 117.092 119.600 0.312 0.000 3.012 198 M HA 0.261 4.749 4.480 0.014 0.000 0.272 198 M C -1.115 175.320 176.300 0.226 0.000 1.187 198 M CA -1.045 54.390 55.300 0.226 0.000 0.813 198 M CB 1.837 34.559 32.600 0.203 0.000 1.626 198 M HN -0.234 nan 8.290 nan 0.000 0.507 199 H N 2.326 121.425 119.070 0.049 0.000 3.017 199 H HA 0.397 4.961 4.556 0.013 0.000 0.276 199 H C -1.579 173.728 175.328 -0.034 0.000 1.062 199 H CA 0.318 56.330 56.048 -0.061 0.000 1.486 199 H CB -0.152 29.561 29.762 -0.082 0.000 1.507 199 H HN 0.513 nan 8.280 nan 0.000 0.508 200 Y N 3.344 123.525 120.300 -0.198 0.000 2.403 200 Y HA 0.393 4.951 4.550 0.013 0.000 0.323 200 Y C -0.092 175.634 175.900 -0.290 0.000 1.226 200 Y CA -1.386 56.603 58.100 -0.185 0.000 1.235 200 Y CB 0.543 38.953 38.460 -0.084 0.000 1.248 200 Y HN 0.696 nan 8.280 nan 0.000 0.489 201 N N 0.015 118.755 118.700 0.067 0.000 2.879 201 N HA 0.232 4.980 4.740 0.014 0.000 0.329 201 N C 0.256 175.790 175.510 0.040 0.000 1.337 201 N CA -0.697 52.344 53.050 -0.015 0.000 0.844 201 N CB 0.323 38.769 38.487 -0.069 0.000 1.236 201 N HN 0.753 nan 8.380 nan 0.000 0.601 202 Q N -1.142 118.592 119.800 -0.109 0.000 2.291 202 Q HA -0.080 4.269 4.340 0.014 0.000 0.206 202 Q C 0.925 176.822 176.000 -0.171 0.000 0.976 202 Q CA 1.886 57.496 55.803 -0.321 0.000 0.875 202 Q CB -0.503 27.788 28.738 -0.745 0.000 0.927 202 Q HN 0.863 nan 8.270 nan 0.000 0.450 203 T N -1.661 112.871 114.554 -0.037 0.000 3.113 203 T HA -0.041 4.318 4.350 0.014 0.000 0.263 203 T C 1.917 176.687 174.700 0.117 0.000 1.143 203 T CA 0.772 62.914 62.100 0.070 0.000 1.090 203 T CB -0.516 68.401 68.868 0.081 0.000 0.922 203 T HN 0.259 nan 8.240 nan 0.000 0.521 204 V N 0.350 120.307 119.914 0.071 0.000 2.392 204 V HA -0.185 3.944 4.120 0.014 0.000 0.249 204 V C 2.043 178.217 176.094 0.134 0.000 1.059 204 V CA 1.932 64.257 62.300 0.041 0.000 1.051 204 V CB -0.757 30.992 31.823 -0.122 0.000 0.658 204 V HN 0.254 nan 8.190 nan 0.000 0.455 205 D N 0.428 120.925 120.400 0.161 0.000 2.183 205 D HA -0.006 4.642 4.640 0.014 0.000 0.203 205 D C 2.192 178.601 176.300 0.181 0.000 0.969 205 D CA 1.185 55.298 54.000 0.188 0.000 0.842 205 D CB -0.051 40.924 40.800 0.292 0.000 0.957 205 D HN 0.421 nan 8.370 nan 0.000 0.484 206 I N 0.389 121.083 120.570 0.206 0.000 2.315 206 I HA -0.199 3.979 4.170 0.014 0.000 0.248 206 I C 2.344 178.572 176.117 0.185 0.000 1.117 206 I CA 0.597 61.996 61.300 0.166 0.000 1.404 206 I CB -0.968 37.127 38.000 0.158 0.000 1.071 206 I HN 0.263 nan 8.210 nan 0.000 0.419 207 W N 2.254 123.594 121.300 0.068 0.000 2.335 207 W HA -0.234 4.433 4.660 0.013 0.000 0.311 207 W C 2.504 179.086 176.519 0.106 0.000 1.213 207 W CA 1.877 59.272 57.345 0.083 0.000 1.274 207 W CB -0.274 29.221 29.460 0.057 0.000 1.148 207 W HN 0.109 nan 8.180 nan 0.000 0.498 208 S N 0.781 116.674 115.700 0.321 0.000 2.368 208 S HA -0.194 4.284 4.470 0.014 0.000 0.225 208 S C 1.855 176.519 174.600 0.106 0.000 1.030 208 S CA 1.758 60.102 58.200 0.240 0.000 0.999 208 S CB -0.825 62.477 63.200 0.171 0.000 0.844 208 S HN 0.130 nan 8.310 nan 0.000 0.459 209 V N 1.896 121.839 119.914 0.049 0.000 2.343 209 V HA -0.162 3.967 4.120 0.014 0.000 0.247 209 V C 2.664 178.742 176.094 -0.027 0.000 1.051 209 V CA 1.898 64.198 62.300 -0.000 0.000 1.036 209 V CB -1.646 30.175 31.823 -0.003 0.000 0.654 209 V HN 0.586 nan 8.190 nan 0.000 0.451 210 G N -0.847 107.909 108.800 -0.073 0.000 2.446 210 G HA2 -0.290 3.678 3.960 0.014 0.000 0.217 210 G HA3 -0.290 3.678 3.960 0.014 0.000 0.217 210 G C 1.712 176.502 174.900 -0.183 0.000 1.168 210 G CA 1.455 46.452 45.100 -0.171 0.000 0.771 210 G HN 0.557 nan 8.290 nan 0.000 0.551 211 C N 0.187 119.406 119.300 -0.135 0.000 2.440 211 C HA 0.114 4.582 4.460 0.014 0.000 0.278 211 C C 2.826 177.860 174.990 0.073 0.000 1.295 211 C CA 0.333 59.320 59.018 -0.051 0.000 1.738 211 C CB -0.969 26.841 27.740 0.116 0.000 1.987 211 C HN 0.461 nan 8.230 nan 0.000 0.492 212 I N 0.466 121.106 120.570 0.116 0.000 2.233 212 I HA -0.233 3.945 4.170 0.014 0.000 0.243 212 I C 2.659 178.783 176.117 0.013 0.000 1.093 212 I CA 1.542 62.891 61.300 0.081 0.000 1.380 212 I CB -0.454 37.540 38.000 -0.009 0.000 1.067 212 I HN 0.322 nan 8.210 nan 0.000 0.413 213 M N 0.968 120.552 119.600 -0.026 0.000 2.082 213 M HA -0.262 4.227 4.480 0.014 0.000 0.258 213 M C 2.385 178.624 176.300 -0.101 0.000 1.069 213 M CA 2.397 57.668 55.300 -0.048 0.000 1.102 213 M CB -0.157 32.400 32.600 -0.073 0.000 1.336 213 M HN 0.256 nan 8.290 nan 0.000 0.404 214 A N -0.186 122.537 122.820 -0.162 0.000 1.877 214 A HA -0.245 4.083 4.320 0.014 0.000 0.216 214 A C 1.978 179.536 177.584 -0.045 0.000 1.186 214 A CA 2.068 53.996 52.037 -0.182 0.000 0.620 214 A CB -1.016 17.870 19.000 -0.189 0.000 0.822 214 A HN 0.729 nan 8.150 nan 0.000 0.443 215 E N -0.171 120.015 120.200 -0.024 0.000 2.118 215 E HA -0.175 4.183 4.350 0.014 0.000 0.195 215 E C 1.891 178.503 176.600 0.019 0.000 0.992 215 E CA 1.167 57.574 56.400 0.011 0.000 0.804 215 E CB -0.216 29.531 29.700 0.079 0.000 0.741 215 E HN 0.653 nan 8.360 nan 0.000 0.458 216 L N 0.311 121.545 121.223 0.018 0.000 2.141 216 L HA -0.173 4.175 4.340 0.014 0.000 0.209 216 L C 2.451 179.341 176.870 0.033 0.000 1.094 216 L CA 0.673 55.529 54.840 0.028 0.000 0.763 216 L CB -0.294 41.789 42.059 0.040 0.000 0.908 216 L HN 0.247 nan 8.230 nan 0.000 0.437 217 L N -0.623 120.610 121.223 0.017 0.000 2.109 217 L HA -0.125 4.223 4.340 0.014 0.000 0.207 217 L C 2.631 179.530 176.870 0.048 0.000 1.086 217 L CA 1.777 56.633 54.840 0.027 0.000 0.760 217 L CB -0.528 41.516 42.059 -0.026 0.000 0.910 217 L HN 0.419 nan 8.230 nan 0.000 0.437 218 T N -5.000 109.583 114.554 0.048 0.000 3.015 218 T HA 0.228 4.586 4.350 0.014 0.000 0.250 218 T C 1.483 176.190 174.700 0.010 0.000 1.057 218 T CA 0.500 62.623 62.100 0.037 0.000 1.066 218 T CB 0.683 69.572 68.868 0.035 0.000 0.959 218 T HN 0.374 nan 8.240 nan 0.000 0.488 219 G N 1.939 110.745 108.800 0.010 0.000 2.148 219 G HA2 -0.195 3.773 3.960 0.014 0.000 0.254 219 G HA3 -0.195 3.773 3.960 0.014 0.000 0.254 219 G C -0.013 174.882 174.900 -0.008 0.000 0.981 219 G CA -0.103 45.001 45.100 0.005 0.000 0.670 219 G HN 0.677 nan 8.290 nan 0.000 0.528 220 R N -0.016 120.467 120.500 -0.028 0.000 2.744 220 R HA 0.515 4.863 4.340 0.014 0.000 0.279 220 R C -0.052 176.183 176.300 -0.109 0.000 0.977 220 R CA -0.414 55.645 56.100 -0.068 0.000 0.906 220 R CB 0.771 31.015 30.300 -0.093 0.000 1.197 220 R HN 0.162 nan 8.270 nan 0.000 0.463 221 T N 2.775 117.226 114.554 -0.171 0.000 2.871 221 T HA -0.036 4.322 4.350 0.014 0.000 0.296 221 T C 1.638 176.118 174.700 -0.366 0.000 0.998 221 T CA -0.150 61.776 62.100 -0.288 0.000 1.162 221 T CB 0.465 68.987 68.868 -0.576 0.000 0.947 221 T HN 0.364 nan 8.240 nan 0.000 0.536 222 L N 2.842 123.816 121.223 -0.416 0.000 2.005 222 L HA 0.188 4.536 4.340 0.014 0.000 0.207 222 L C 0.537 176.909 176.870 -0.829 0.000 1.072 222 L CA 1.695 56.138 54.840 -0.662 0.000 0.744 222 L CB -0.267 41.296 42.059 -0.828 0.000 0.895 222 L HN 0.718 nan 8.230 nan 0.000 0.433 223 F N 0.936 120.719 119.950 -0.279 0.000 2.449 223 F HA 0.369 4.904 4.527 0.013 0.000 0.329 223 F C -1.959 173.538 175.800 -0.505 0.000 1.245 223 F CA -1.690 56.158 58.000 -0.253 0.000 1.193 223 F CB 0.407 39.361 39.000 -0.077 0.000 1.425 223 F HN 0.026 nan 8.300 nan 0.000 0.544 224 P HA 0.090 nan 4.420 nan 0.000 0.226 224 P C 0.647 177.755 177.300 -0.319 0.000 1.783 224 P CA 0.233 62.637 63.100 -1.161 0.000 0.980 224 P CB 0.089 31.286 31.700 -0.838 0.000 1.967 225 G N 1.214 109.986 108.800 -0.047 0.000 2.432 225 G HA2 0.139 4.107 3.960 0.014 0.000 0.239 225 G HA3 0.139 4.107 3.960 0.014 0.000 0.239 225 G C 1.152 176.327 174.900 0.458 0.000 1.291 225 G CA -0.107 45.126 45.100 0.221 0.000 0.863 225 G HN 0.332 nan 8.290 nan 0.000 0.560 226 T N -1.731 113.034 114.554 0.351 0.000 3.100 226 T HA 0.239 4.597 4.350 0.014 0.000 0.253 226 T C 0.369 175.226 174.700 0.262 0.000 1.118 226 T CA 0.702 63.023 62.100 0.367 0.000 1.058 226 T CB -0.299 68.675 68.868 0.177 0.000 0.953 226 T HN 0.808 nan 8.240 nan 0.000 0.515 227 D N -2.117 118.412 120.400 0.214 0.000 2.769 227 D HA 0.136 4.784 4.640 0.014 0.000 0.309 227 D C 0.391 176.786 176.300 0.159 0.000 1.315 227 D CA -0.895 53.218 54.000 0.188 0.000 0.780 227 D CB -0.006 40.898 40.800 0.173 0.000 1.312 227 D HN -0.043 nan 8.370 nan 0.000 0.437 228 H N -0.548 118.548 119.070 0.044 0.000 2.319 228 H HA -0.094 4.470 4.556 0.014 0.000 0.297 228 H C 1.474 176.820 175.328 0.031 0.000 1.097 228 H CA 1.565 57.623 56.048 0.016 0.000 1.285 228 H CB 0.088 29.839 29.762 -0.018 0.000 1.368 228 H HN 0.308 nan 8.280 nan 0.000 0.495 229 I N 0.816 121.491 120.570 0.175 0.000 2.233 229 I HA -0.189 3.989 4.170 0.014 0.000 0.243 229 I C 2.330 178.527 176.117 0.133 0.000 1.093 229 I CA 1.132 62.519 61.300 0.146 0.000 1.380 229 I CB -1.075 36.987 38.000 0.102 0.000 1.067 229 I HN 0.186 nan 8.210 nan 0.000 0.413 230 D N 0.706 121.177 120.400 0.118 0.000 2.116 230 D HA -0.284 4.364 4.640 0.014 0.000 0.193 230 D C 2.268 178.623 176.300 0.092 0.000 0.998 230 D CA 1.621 55.683 54.000 0.103 0.000 0.836 230 D CB -0.015 40.850 40.800 0.109 0.000 0.951 230 D HN 0.328 nan 8.370 nan 0.000 0.449 231 Q N -0.773 119.081 119.800 0.091 0.000 2.084 231 Q HA -0.160 4.188 4.340 0.014 0.000 0.202 231 Q C 2.242 178.231 176.000 -0.019 0.000 0.978 231 Q CA 1.112 56.949 55.803 0.057 0.000 0.844 231 Q CB -0.241 28.532 28.738 0.058 0.000 0.898 231 Q HN 0.389 nan 8.270 nan 0.000 0.426 232 L N 1.053 122.276 121.223 0.000 0.000 2.042 232 L HA -0.199 4.149 4.340 0.014 0.000 0.210 232 L C 1.928 178.809 176.870 0.019 0.000 1.076 232 L CA 1.917 56.752 54.840 -0.008 0.000 0.749 232 L CB -0.257 41.858 42.059 0.094 0.000 0.893 232 L HN 0.071 nan 8.230 nan 0.000 0.432 233 K N -0.735 119.701 120.400 0.061 0.000 2.057 233 K HA -0.140 4.188 4.320 0.014 0.000 0.207 233 K C 2.069 178.698 176.600 0.048 0.000 1.049 233 K CA 1.690 58.013 56.287 0.061 0.000 0.931 233 K CB -0.318 32.227 32.500 0.074 0.000 0.714 233 K HN 0.350 nan 8.250 nan 0.000 0.440 234 L N 0.655 121.910 121.223 0.052 0.000 2.046 234 L HA -0.190 4.158 4.340 0.014 0.000 0.208 234 L C 2.317 179.246 176.870 0.098 0.000 1.077 234 L CA 1.141 56.047 54.840 0.110 0.000 0.747 234 L CB -0.404 41.765 42.059 0.183 0.000 0.896 234 L HN 0.192 nan 8.230 nan 0.000 0.432 235 I N -0.276 120.183 120.570 -0.185 0.000 2.202 235 I HA -0.303 3.875 4.170 0.014 0.000 0.242 235 I C 2.339 178.446 176.117 -0.017 0.000 1.091 235 I CA 1.351 62.392 61.300 -0.431 0.000 1.368 235 I CB -0.157 37.526 38.000 -0.529 0.000 1.058 235 I HN 0.206 nan 8.210 nan 0.000 0.410 236 L N 0.009 121.246 121.223 0.024 0.000 2.217 236 L HA -0.129 4.219 4.340 0.014 0.000 0.211 236 L C 2.670 179.596 176.870 0.094 0.000 1.107 236 L CA 0.797 55.685 54.840 0.081 0.000 0.783 236 L CB -0.575 41.525 42.059 0.068 0.000 0.919 236 L HN 0.219 nan 8.230 nan 0.000 0.442 237 R N 0.474 121.025 120.500 0.086 0.000 2.081 237 R HA -0.203 4.146 4.340 0.014 0.000 0.235 237 R C 2.291 178.655 176.300 0.107 0.000 1.131 237 R CA 1.466 57.615 56.100 0.081 0.000 0.960 237 R CB -0.116 30.221 30.300 0.062 0.000 0.856 237 R HN 0.206 nan 8.270 nan 0.000 0.436 238 L N 0.240 121.557 121.223 0.157 0.000 2.023 238 L HA -0.078 4.271 4.340 0.014 0.000 0.205 238 L C 2.075 179.117 176.870 0.288 0.000 1.073 238 L CA 1.580 56.525 54.840 0.175 0.000 0.745 238 L CB -0.116 42.067 42.059 0.206 0.000 0.900 238 L HN 0.167 nan 8.230 nan 0.000 0.435 239 V N -2.366 117.735 119.914 0.311 0.000 3.608 239 V HA 0.542 4.670 4.120 0.014 0.000 0.269 239 V C 0.912 177.140 176.094 0.224 0.000 1.245 239 V CA 0.194 62.700 62.300 0.343 0.000 1.138 239 V CB -1.142 30.922 31.823 0.402 0.000 0.841 239 V HN 0.650 nan 8.190 nan 0.000 0.451 240 G N 1.008 109.910 108.800 0.170 0.000 2.712 240 G HA2 -0.045 3.924 3.960 0.014 0.000 0.686 240 G HA3 -0.045 3.924 3.960 0.014 0.000 0.686 240 G C -0.252 174.706 174.900 0.098 0.000 1.321 240 G CA -0.309 44.860 45.100 0.115 0.000 0.813 240 G HN 1.335 nan 8.290 nan 0.000 0.599 241 T N 0.617 115.207 114.554 0.060 0.000 2.898 241 T HA 0.626 4.984 4.350 0.014 0.000 0.301 241 T C -1.602 173.115 174.700 0.027 0.000 1.049 241 T CA -0.496 61.625 62.100 0.036 0.000 1.095 241 T CB 1.385 70.253 68.868 -0.000 0.000 0.976 241 T HN 0.690 nan 8.240 nan 0.000 0.539 242 P HA 0.314 nan 4.420 nan 0.000 0.272 242 P C 0.480 177.760 177.300 -0.033 0.000 1.223 242 P CA -0.247 62.843 63.100 -0.016 0.000 0.784 242 P CB 0.300 31.947 31.700 -0.088 0.000 0.923 243 G N 0.102 108.889 108.800 -0.021 0.000 2.535 243 G HA2 0.399 4.367 3.960 0.014 0.000 0.303 243 G HA3 0.399 4.367 3.960 0.014 0.000 0.303 243 G C 1.091 175.966 174.900 -0.042 0.000 1.237 243 G CA -0.094 44.991 45.100 -0.024 0.000 0.986 243 G HN 0.466 nan 8.290 nan 0.000 0.494 244 A N -0.939 121.860 122.820 -0.035 0.000 1.908 244 A HA -0.076 4.252 4.320 0.014 0.000 0.218 244 A C 2.032 179.593 177.584 -0.039 0.000 1.181 244 A CA 2.200 54.212 52.037 -0.040 0.000 0.627 244 A CB -0.634 18.349 19.000 -0.029 0.000 0.818 244 A HN 0.773 nan 8.150 nan 0.000 0.445 245 E N -0.809 119.376 120.200 -0.025 0.000 2.023 245 E HA -0.231 4.127 4.350 0.014 0.000 0.196 245 E C 1.924 178.509 176.600 -0.024 0.000 1.003 245 E CA 1.560 57.950 56.400 -0.017 0.000 0.809 245 E CB -0.216 29.482 29.700 -0.003 0.000 0.755 245 E HN 0.469 nan 8.360 nan 0.000 0.449 246 L N 0.874 122.080 121.223 -0.028 0.000 2.093 246 L HA -0.118 4.230 4.340 0.014 0.000 0.208 246 L C 2.100 178.910 176.870 -0.099 0.000 1.085 246 L CA 1.310 56.126 54.840 -0.040 0.000 0.755 246 L CB -0.375 41.671 42.059 -0.022 0.000 0.904 246 L HN 0.210 nan 8.230 nan 0.000 0.435 247 L N -0.526 120.624 121.223 -0.123 0.000 2.013 247 L HA -0.297 4.051 4.340 0.014 0.000 0.212 247 L C 2.607 179.403 176.870 -0.122 0.000 1.073 247 L CA 1.708 56.450 54.840 -0.163 0.000 0.753 247 L CB -0.552 41.424 42.059 -0.138 0.000 0.890 247 L HN 0.245 nan 8.230 nan 0.000 0.432 248 K N -0.004 120.351 120.400 -0.076 0.000 2.160 248 K HA -0.223 4.105 4.320 0.014 0.000 0.206 248 K C 1.921 178.496 176.600 -0.042 0.000 1.047 248 K CA 1.491 57.748 56.287 -0.050 0.000 0.930 248 K CB -0.054 32.427 32.500 -0.031 0.000 0.720 248 K HN 0.337 nan 8.250 nan 0.000 0.450 249 K N 0.306 120.682 120.400 -0.040 0.000 2.418 249 K HA 0.077 4.405 4.320 0.014 0.000 0.195 249 K C 0.383 176.975 176.600 -0.012 0.000 1.035 249 K CA 0.242 56.523 56.287 -0.012 0.000 1.003 249 K CB 0.236 32.742 32.500 0.011 0.000 0.793 249 K HN 0.113 nan 8.250 nan 0.000 0.494 250 I N 2.837 123.359 120.570 -0.080 0.000 2.372 250 I HA -0.073 4.105 4.170 0.014 0.000 0.298 250 I C 1.269 177.356 176.117 -0.051 0.000 1.137 250 I CA -0.148 61.088 61.300 -0.107 0.000 1.314 250 I CB 0.707 38.491 38.000 -0.360 0.000 1.444 250 I HN 0.130 nan 8.210 nan 0.000 0.541 251 S N 2.210 117.919 115.700 0.016 0.000 2.453 251 S HA -0.094 4.384 4.470 0.014 0.000 0.231 251 S C 1.184 175.797 174.600 0.022 0.000 1.005 251 S CA -0.068 58.145 58.200 0.021 0.000 0.949 251 S CB -0.070 63.156 63.200 0.043 0.000 0.774 251 S HN 0.601 nan 8.310 nan 0.000 0.510 252 S N 1.791 117.515 115.700 0.041 0.000 2.443 252 S HA 0.106 4.585 4.470 0.014 0.000 0.284 252 S C 0.986 175.591 174.600 0.009 0.000 1.206 252 S CA -0.484 57.743 58.200 0.046 0.000 1.074 252 S CB 0.400 63.661 63.200 0.103 0.000 0.963 252 S HN 0.543 nan 8.310 nan 0.000 0.501 253 E N 3.732 123.937 120.200 0.007 0.000 2.153 253 E HA -0.117 4.241 4.350 0.014 0.000 0.194 253 E C 1.819 178.423 176.600 0.006 0.000 0.988 253 E CA 1.052 57.450 56.400 -0.004 0.000 0.811 253 E CB -0.126 29.574 29.700 -0.000 0.000 0.746 253 E HN 0.731 nan 8.360 nan 0.000 0.466 254 S N -0.258 115.458 115.700 0.027 0.000 2.338 254 S HA -0.132 4.346 4.470 0.014 0.000 0.218 254 S C 2.026 176.672 174.600 0.076 0.000 1.032 254 S CA 1.277 59.505 58.200 0.046 0.000 0.999 254 S CB -0.252 62.976 63.200 0.046 0.000 0.905 254 S HN 0.435 nan 8.310 nan 0.000 0.439 255 A N 1.613 124.488 122.820 0.091 0.000 1.902 255 A HA -0.119 4.209 4.320 0.014 0.000 0.217 255 A C 2.167 179.745 177.584 -0.010 0.000 1.181 255 A CA 1.857 53.975 52.037 0.135 0.000 0.623 255 A CB -0.753 18.382 19.000 0.224 0.000 0.818 255 A HN 0.612 nan 8.150 nan 0.000 0.443 256 R N -0.013 120.420 120.500 -0.112 0.000 2.091 256 R HA -0.180 4.168 4.340 0.014 0.000 0.238 256 R C 2.269 178.509 176.300 -0.100 0.000 1.136 256 R CA 1.711 57.703 56.100 -0.179 0.000 0.959 256 R CB -0.392 29.819 30.300 -0.149 0.000 0.856 256 R HN 0.706 nan 8.270 nan 0.000 0.437 257 N N -0.168 118.515 118.700 -0.028 0.000 2.120 257 N HA -0.250 4.498 4.740 0.014 0.000 0.188 257 N C 1.749 177.286 175.510 0.044 0.000 1.024 257 N CA 1.513 54.566 53.050 0.004 0.000 0.852 257 N CB -0.230 38.273 38.487 0.026 0.000 1.003 257 N HN 0.319 nan 8.380 nan 0.000 0.424 258 Y N 1.656 121.942 120.300 -0.022 0.000 2.163 258 Y HA -0.086 4.472 4.550 0.013 0.000 0.288 258 Y C 2.416 178.313 175.900 -0.005 0.000 1.136 258 Y CA 1.061 59.163 58.100 0.003 0.000 1.147 258 Y CB -0.551 37.932 38.460 0.038 0.000 0.987 258 Y HN -0.024 nan 8.280 nan 0.000 0.509 259 I N 1.037 121.457 120.570 -0.249 0.000 2.185 259 I HA -0.389 3.789 4.170 0.014 0.000 0.246 259 I C 2.222 178.172 176.117 -0.277 0.000 1.088 259 I CA 1.830 62.935 61.300 -0.324 0.000 1.347 259 I CB -1.411 36.417 38.000 -0.286 0.000 1.041 259 I HN 0.475 nan 8.210 nan 0.000 0.415 260 Q N 0.076 119.760 119.800 -0.193 0.000 2.291 260 Q HA -0.152 4.196 4.340 0.014 0.000 0.206 260 Q C 2.129 178.053 176.000 -0.127 0.000 0.976 260 Q CA 1.720 57.441 55.803 -0.136 0.000 0.875 260 Q CB -0.221 28.461 28.738 -0.094 0.000 0.927 260 Q HN 0.642 nan 8.270 nan 0.000 0.450 261 S N -0.052 115.550 115.700 -0.163 0.000 2.515 261 S HA 0.021 4.499 4.470 0.014 0.000 0.231 261 S C 0.865 175.385 174.600 -0.133 0.000 0.987 261 S CA -0.009 58.119 58.200 -0.120 0.000 0.936 261 S CB -0.206 62.950 63.200 -0.074 0.000 0.766 261 S HN 0.162 nan 8.310 nan 0.000 0.528 262 L N 2.574 123.682 121.223 -0.192 0.000 2.326 262 L HA 0.323 4.671 4.340 0.014 0.000 0.278 262 L C 0.126 176.948 176.870 -0.079 0.000 1.092 262 L CA -0.662 54.093 54.840 -0.142 0.000 0.810 262 L CB 0.547 42.498 42.059 -0.179 0.000 1.153 262 L HN 0.008 nan 8.230 nan 0.000 0.439 263 T N 2.397 116.923 114.554 -0.046 0.000 2.867 263 T HA 0.024 4.382 4.350 0.014 0.000 0.297 263 T C 0.223 174.909 174.700 -0.023 0.000 0.989 263 T CA -0.284 61.800 62.100 -0.027 0.000 1.159 263 T CB 0.134 68.995 68.868 -0.013 0.000 0.928 263 T HN 0.478 nan 8.240 nan 0.000 0.538 264 Q N 2.688 122.475 119.800 -0.020 0.000 2.330 264 Q HA 0.282 4.630 4.340 0.014 0.000 0.279 264 Q C -0.289 175.712 176.000 0.002 0.000 1.024 264 Q CA 0.492 56.288 55.803 -0.012 0.000 0.900 264 Q CB 0.446 29.176 28.738 -0.013 0.000 1.221 264 Q HN 0.583 nan 8.270 nan 0.000 0.396 265 M N 3.897 123.505 119.600 0.013 0.000 2.393 265 M HA 0.424 4.912 4.480 0.014 0.000 0.299 265 M C -2.366 173.957 176.300 0.038 0.000 1.103 265 M CA -2.096 53.220 55.300 0.026 0.000 0.910 265 M CB 2.493 35.113 32.600 0.033 0.000 1.659 265 M HN 0.407 nan 8.290 nan 0.000 0.445 266 P HA 0.182 nan 4.420 nan 0.000 0.279 266 P C -1.340 176.007 177.300 0.079 0.000 1.252 266 P CA -0.555 62.577 63.100 0.052 0.000 0.811 266 P CB 0.740 32.465 31.700 0.042 0.000 1.035 267 K N 2.298 122.755 120.400 0.095 0.000 2.489 267 K HA 0.072 4.400 4.320 0.014 0.000 0.278 267 K C 0.282 176.975 176.600 0.156 0.000 1.000 267 K CA 0.109 56.484 56.287 0.147 0.000 1.012 267 K CB 0.006 32.583 32.500 0.128 0.000 0.903 267 K HN 0.411 nan 8.250 nan 0.000 0.485 268 M N 2.713 122.440 119.600 0.212 0.000 2.202 268 M HA 0.030 4.519 4.480 0.014 0.000 0.316 268 M C 0.641 177.107 176.300 0.276 0.000 1.138 268 M CA -0.365 55.042 55.300 0.180 0.000 1.151 268 M CB 0.461 33.123 32.600 0.102 0.000 1.422 268 M HN 0.579 nan 8.290 nan 0.000 0.471 269 N N 0.965 119.777 118.700 0.188 0.000 2.411 269 N HA 0.049 4.797 4.740 0.014 0.000 0.259 269 N C -0.064 175.619 175.510 0.290 0.000 1.103 269 N CA 0.189 53.364 53.050 0.210 0.000 0.954 269 N CB 0.431 38.983 38.487 0.108 0.000 1.085 269 N HN 0.446 nan 8.380 nan 0.000 0.485 270 F N 2.507 122.500 119.950 0.072 0.000 2.234 270 F HA 0.019 4.554 4.527 0.014 0.000 0.299 270 F C 2.268 178.176 175.800 0.179 0.000 1.087 270 F CA 0.712 58.810 58.000 0.165 0.000 1.340 270 F CB -0.737 38.389 39.000 0.209 0.000 1.031 270 F HN 0.674 nan 8.300 nan 0.000 0.500 271 A N -0.032 122.954 122.820 0.276 0.000 2.019 271 A HA -0.209 4.120 4.320 0.014 0.000 0.219 271 A C 1.910 179.545 177.584 0.085 0.000 1.164 271 A CA 1.908 54.042 52.037 0.162 0.000 0.644 271 A CB -0.986 18.078 19.000 0.108 0.000 0.805 271 A HN 0.499 nan 8.150 nan 0.000 0.449 272 N N -0.838 117.892 118.700 0.049 0.000 2.424 272 N HA 0.040 4.788 4.740 0.014 0.000 0.178 272 N C 1.222 176.662 175.510 -0.117 0.000 1.060 272 N CA 0.662 53.700 53.050 -0.019 0.000 0.901 272 N CB 0.244 38.723 38.487 -0.013 0.000 0.979 272 N HN 0.287 nan 8.380 nan 0.000 0.451 273 V N -0.073 119.714 119.914 -0.212 0.000 2.500 273 V HA -0.005 4.123 4.120 0.014 0.000 0.243 273 V C 0.185 175.867 176.094 -0.686 0.000 1.039 273 V CA 1.128 63.092 62.300 -0.561 0.000 1.053 273 V CB -0.199 31.073 31.823 -0.919 0.000 0.695 273 V HN 0.161 nan 8.190 nan 0.000 0.463 274 F N 0.590 120.478 119.950 -0.103 0.000 2.461 274 F HA 0.484 5.019 4.527 0.014 0.000 0.321 274 F C 0.287 176.059 175.800 -0.047 0.000 1.203 274 F CA -0.482 57.465 58.000 -0.087 0.000 1.238 274 F CB -0.386 38.559 39.000 -0.092 0.000 1.528 274 F HN -0.043 nan 8.300 nan 0.000 0.554 275 I N 1.694 122.284 120.570 0.034 0.000 2.668 275 I HA 0.145 4.324 4.170 0.014 0.000 0.285 275 I C 1.371 177.515 176.117 0.045 0.000 1.168 275 I CA 0.959 62.275 61.300 0.027 0.000 1.424 275 I CB 0.094 38.087 38.000 -0.012 0.000 1.377 275 I HN 0.780 nan 8.210 nan 0.000 0.560 276 G N 4.156 112.984 108.800 0.046 0.000 2.176 276 G HA2 -0.203 3.765 3.960 0.014 0.000 0.253 276 G HA3 -0.203 3.765 3.960 0.014 0.000 0.253 276 G C 0.333 175.264 174.900 0.053 0.000 0.979 276 G CA -0.075 45.050 45.100 0.043 0.000 0.641 276 G HN 0.983 nan 8.290 nan 0.000 0.530 277 A N 0.008 122.868 122.820 0.067 0.000 2.340 277 A HA 0.617 4.945 4.320 0.014 0.000 0.268 277 A C 0.670 178.277 177.584 0.038 0.000 1.100 277 A CA 0.253 52.322 52.037 0.054 0.000 0.803 277 A CB 0.342 19.372 19.000 0.049 0.000 1.043 277 A HN 0.813 nan 8.150 nan 0.000 0.488 278 N N 1.944 120.669 118.700 0.041 0.000 2.301 278 N HA -0.018 4.730 4.740 0.014 0.000 0.267 278 N C -1.741 173.770 175.510 0.002 0.000 1.304 278 N CA -1.125 51.956 53.050 0.052 0.000 0.851 278 N CB 0.632 39.203 38.487 0.141 0.000 1.070 278 N HN 0.214 nan 8.380 nan 0.000 0.483 279 P HA -0.139 nan 4.420 nan 0.000 0.217 279 P C 1.414 178.708 177.300 -0.011 0.000 1.148 279 P CA 1.132 64.239 63.100 0.011 0.000 0.828 279 P CB 0.232 31.946 31.700 0.024 0.000 0.783 280 L N -1.513 119.717 121.223 0.012 0.000 2.141 280 L HA -0.118 4.230 4.340 0.014 0.000 0.209 280 L C 2.450 179.185 176.870 -0.225 0.000 1.094 280 L CA 1.350 56.217 54.840 0.044 0.000 0.763 280 L CB -1.090 41.080 42.059 0.185 0.000 0.908 280 L HN -0.036 nan 8.230 nan 0.000 0.437 281 A N -0.071 122.448 122.820 -0.502 0.000 1.898 281 A HA -0.129 4.199 4.320 0.014 0.000 0.216 281 A C 2.340 179.622 177.584 -0.504 0.000 1.181 281 A CA 1.578 53.068 52.037 -0.911 0.000 0.620 281 A CB -0.770 17.774 19.000 -0.761 0.000 0.819 281 A HN 0.164 nan 8.150 nan 0.000 0.442 282 V N 0.642 120.393 119.914 -0.271 0.000 2.282 282 V HA -0.324 3.804 4.120 0.014 0.000 0.249 282 V C 2.349 178.374 176.094 -0.115 0.000 1.057 282 V CA 2.643 64.868 62.300 -0.124 0.000 1.032 282 V CB -0.953 30.885 31.823 0.025 0.000 0.645 282 V HN 0.745 nan 8.190 nan 0.000 0.447 283 D N -0.378 119.957 120.400 -0.109 0.000 2.104 283 D HA -0.204 4.445 4.640 0.014 0.000 0.194 283 D C 1.980 178.176 176.300 -0.173 0.000 0.994 283 D CA 1.446 55.402 54.000 -0.074 0.000 0.830 283 D CB -0.159 40.681 40.800 0.067 0.000 0.959 283 D HN 0.264 nan 8.370 nan 0.000 0.452 284 L N 0.284 121.283 121.223 -0.373 0.000 2.012 284 L HA -0.093 4.255 4.340 0.014 0.000 0.210 284 L C 2.194 178.880 176.870 -0.307 0.000 1.073 284 L CA 1.532 56.046 54.840 -0.543 0.000 0.748 284 L CB -0.705 40.884 42.059 -0.784 0.000 0.891 284 L HN 0.226 nan 8.230 nan 0.000 0.431 285 L N -0.583 120.470 121.223 -0.284 0.000 2.043 285 L HA -0.282 4.066 4.340 0.014 0.000 0.212 285 L C 2.563 179.402 176.870 -0.051 0.000 1.075 285 L CA 1.777 56.519 54.840 -0.164 0.000 0.752 285 L CB -0.637 41.286 42.059 -0.226 0.000 0.891 285 L HN 0.409 nan 8.230 nan 0.000 0.432 286 E N -0.111 119.972 120.200 -0.196 0.000 2.153 286 E HA -0.229 4.129 4.350 0.014 0.000 0.194 286 E C 2.098 178.562 176.600 -0.227 0.000 0.988 286 E CA 1.058 57.177 56.400 -0.467 0.000 0.811 286 E CB 0.002 29.360 29.700 -0.569 0.000 0.746 286 E HN 0.505 nan 8.360 nan 0.000 0.466 287 K N -0.090 120.225 120.400 -0.143 0.000 2.243 287 K HA 0.053 4.381 4.320 0.014 0.000 0.201 287 K C 2.048 178.637 176.600 -0.018 0.000 1.051 287 K CA 0.657 56.905 56.287 -0.064 0.000 0.970 287 K CB 0.102 32.573 32.500 -0.047 0.000 0.755 287 K HN 0.117 nan 8.250 nan 0.000 0.465 288 M N 0.400 119.976 119.600 -0.040 0.000 2.248 288 M HA -0.011 4.477 4.480 0.014 0.000 0.265 288 M C 0.868 177.181 176.300 0.022 0.000 1.079 288 M CA 1.095 56.393 55.300 -0.004 0.000 1.150 288 M CB 0.162 32.730 32.600 -0.054 0.000 1.366 288 M HN -0.001 nan 8.290 nan 0.000 0.433 289 L N 1.509 122.716 121.223 -0.026 0.000 2.865 289 L HA 0.234 4.583 4.340 0.014 0.000 0.233 289 L C -0.743 176.254 176.870 0.212 0.000 1.320 289 L CA -0.648 54.132 54.840 -0.099 0.000 1.225 289 L CB -0.244 41.734 42.059 -0.136 0.000 1.542 289 L HN -0.069 nan 8.230 nan 0.000 0.432 290 V N 0.762 120.861 119.914 0.307 0.000 2.472 290 V HA 0.094 4.222 4.120 0.014 0.000 0.290 290 V C 0.991 177.339 176.094 0.423 0.000 1.037 290 V CA -0.485 61.990 62.300 0.293 0.000 0.908 290 V CB 2.440 34.361 31.823 0.164 0.000 0.985 290 V HN 0.367 nan 8.190 nan 0.000 0.454 291 L N 2.607 124.032 121.223 0.336 0.000 2.056 291 L HA 0.072 4.420 4.340 0.014 0.000 0.207 291 L C 1.216 178.192 176.870 0.178 0.000 1.078 291 L CA 1.608 56.599 54.840 0.252 0.000 0.749 291 L CB -0.288 41.903 42.059 0.219 0.000 0.901 291 L HN 0.785 nan 8.230 nan 0.000 0.433 292 D N -1.199 119.294 120.400 0.156 0.000 2.339 292 D HA 0.001 4.650 4.640 0.014 0.000 0.256 292 D C 1.362 177.734 176.300 0.121 0.000 1.214 292 D CA 0.726 54.799 54.000 0.122 0.000 0.877 292 D CB 1.287 42.139 40.800 0.087 0.000 1.111 292 D HN 0.345 nan 8.370 nan 0.000 0.478 293 S N 2.732 118.498 115.700 0.110 0.000 2.447 293 S HA -0.158 4.320 4.470 0.014 0.000 0.233 293 S C 1.185 175.835 174.600 0.083 0.000 1.006 293 S CA 0.520 58.781 58.200 0.101 0.000 0.957 293 S CB 0.072 63.320 63.200 0.080 0.000 0.773 293 S HN 0.418 nan 8.310 nan 0.000 0.507 294 D N 1.933 122.375 120.400 0.070 0.000 2.263 294 D HA 0.003 4.652 4.640 0.014 0.000 0.208 294 D C 1.550 177.884 176.300 0.057 0.000 0.971 294 D CA 1.009 55.041 54.000 0.054 0.000 0.867 294 D CB -0.082 40.745 40.800 0.045 0.000 0.929 294 D HN 0.587 nan 8.370 nan 0.000 0.492 295 K N -0.189 120.252 120.400 0.069 0.000 2.358 295 K HA 0.169 4.497 4.320 0.014 0.000 0.200 295 K C 0.538 177.183 176.600 0.074 0.000 1.030 295 K CA -0.304 56.022 56.287 0.064 0.000 1.097 295 K CB 1.057 33.593 32.500 0.060 0.000 0.862 295 K HN -0.064 nan 8.250 nan 0.000 0.534 296 R N 1.445 122.002 120.500 0.094 0.000 2.643 296 R HA 0.142 4.491 4.340 0.014 0.000 0.270 296 R C 0.261 176.610 176.300 0.083 0.000 1.061 296 R CA -0.148 56.015 56.100 0.105 0.000 1.107 296 R CB 0.492 30.878 30.300 0.142 0.000 0.999 296 R HN 0.098 nan 8.270 nan 0.000 0.460 297 I N 1.984 122.599 120.570 0.074 0.000 2.752 297 I HA -0.081 4.097 4.170 0.014 0.000 0.287 297 I C 0.750 176.918 176.117 0.084 0.000 1.188 297 I CA 0.565 61.908 61.300 0.071 0.000 1.427 297 I CB 0.766 38.801 38.000 0.059 0.000 1.365 297 I HN 0.725 nan 8.210 nan 0.000 0.585 298 T N 3.658 118.262 114.554 0.084 0.000 2.881 298 T HA 0.483 4.841 4.350 0.014 0.000 0.278 298 T C 1.017 175.773 174.700 0.093 0.000 0.982 298 T CA -0.204 61.955 62.100 0.098 0.000 0.989 298 T CB 1.590 70.510 68.868 0.087 0.000 1.058 298 T HN 0.691 nan 8.240 nan 0.000 0.529 299 A N 0.959 123.841 122.820 0.104 0.000 1.877 299 A HA 0.198 4.526 4.320 0.014 0.000 0.216 299 A C 2.663 180.258 177.584 0.019 0.000 1.186 299 A CA 1.846 53.901 52.037 0.031 0.000 0.620 299 A CB -1.615 17.363 19.000 -0.036 0.000 0.822 299 A HN 1.261 nan 8.150 nan 0.000 0.443 300 A N -0.731 122.115 122.820 0.043 0.000 1.883 300 A HA -0.264 4.064 4.320 0.014 0.000 0.217 300 A C 2.137 179.757 177.584 0.061 0.000 1.186 300 A CA 1.936 54.004 52.037 0.052 0.000 0.624 300 A CB -0.649 18.390 19.000 0.064 0.000 0.822 300 A HN 0.651 nan 8.150 nan 0.000 0.444 301 Q N -0.814 119.028 119.800 0.070 0.000 2.084 301 Q HA -0.051 4.297 4.340 0.014 0.000 0.202 301 Q C 2.413 178.477 176.000 0.106 0.000 0.978 301 Q CA 1.504 57.355 55.803 0.081 0.000 0.844 301 Q CB -0.397 28.391 28.738 0.082 0.000 0.898 301 Q HN 0.687 nan 8.270 nan 0.000 0.426 302 A N 0.597 123.487 122.820 0.117 0.000 1.972 302 A HA -0.150 4.178 4.320 0.014 0.000 0.219 302 A C 2.021 179.776 177.584 0.285 0.000 1.169 302 A CA 1.007 53.163 52.037 0.198 0.000 0.635 302 A CB -0.640 18.459 19.000 0.165 0.000 0.810 302 A HN 0.315 nan 8.150 nan 0.000 0.446 303 L N -0.946 120.331 121.223 0.090 0.000 2.127 303 L HA -0.193 4.155 4.340 0.014 0.000 0.211 303 L C 2.764 179.514 176.870 -0.200 0.000 1.089 303 L CA 1.022 55.864 54.840 0.002 0.000 0.757 303 L CB -0.309 41.737 42.059 -0.021 0.000 0.899 303 L HN 0.437 nan 8.230 nan 0.000 0.434 304 A N -2.282 120.409 122.820 -0.215 0.000 2.238 304 A HA -0.070 4.258 4.320 0.014 0.000 0.208 304 A C 0.986 178.569 177.584 -0.002 0.000 1.177 304 A CA -0.053 51.795 52.037 -0.314 0.000 0.804 304 A CB -0.645 18.305 19.000 -0.082 0.000 0.823 304 A HN 0.333 nan 8.150 nan 0.000 0.482 305 H N -0.039 119.078 119.070 0.078 0.000 2.732 305 H HA 0.314 4.878 4.556 0.013 0.000 0.351 305 H C 1.445 176.824 175.328 0.083 0.000 1.090 305 H CA 0.412 56.515 56.048 0.091 0.000 1.431 305 H CB 1.195 31.023 29.762 0.110 0.000 1.447 305 H HN 0.153 nan 8.280 nan 0.000 0.582 306 A N 5.076 127.710 122.820 -0.310 0.000 2.032 306 A HA -0.276 4.052 4.320 0.014 0.000 0.221 306 A C 1.990 179.603 177.584 0.047 0.000 1.165 306 A CA 1.498 53.462 52.037 -0.120 0.000 0.645 306 A CB -0.979 17.900 19.000 -0.202 0.000 0.807 306 A HN 0.861 nan 8.150 nan 0.000 0.453 307 Y N -0.464 119.846 120.300 0.015 0.000 2.256 307 Y HA -0.189 4.369 4.550 0.013 0.000 0.288 307 Y C 1.124 176.877 175.900 -0.244 0.000 1.155 307 Y CA 1.435 59.425 58.100 -0.184 0.000 1.203 307 Y CB -0.379 37.836 38.460 -0.410 0.000 0.980 307 Y HN 0.344 nan 8.280 nan 0.000 0.530 308 F N -1.188 118.866 119.950 0.174 0.000 2.639 308 F HA 0.345 4.881 4.527 0.014 0.000 0.300 308 F C 1.994 177.839 175.800 0.075 0.000 1.109 308 F CA 0.068 58.139 58.000 0.118 0.000 1.335 308 F CB -0.430 38.742 39.000 0.286 0.000 1.014 308 F HN 0.039 nan 8.300 nan 0.000 0.537 309 A N 1.091 123.995 122.820 0.139 0.000 1.927 309 A HA -0.327 4.001 4.320 0.014 0.000 0.220 309 A C 2.260 179.839 177.584 -0.009 0.000 1.185 309 A CA 2.411 54.497 52.037 0.082 0.000 0.639 309 A CB -0.743 18.267 19.000 0.016 0.000 0.820 309 A HN 0.621 nan 8.150 nan 0.000 0.451 310 Q N -2.803 116.910 119.800 -0.144 0.000 2.472 310 Q HA 0.008 4.356 4.340 0.014 0.000 0.208 310 Q C 1.242 176.899 176.000 -0.571 0.000 0.958 310 Q CA 1.352 56.938 55.803 -0.361 0.000 0.932 310 Q CB -0.320 28.129 28.738 -0.483 0.000 1.007 310 Q HN 0.758 nan 8.270 nan 0.000 0.508 311 Y N -0.732 119.457 120.300 -0.185 0.000 2.581 311 Y HA 0.177 4.734 4.550 0.012 0.000 0.271 311 Y C 0.858 176.522 175.900 -0.394 0.000 1.100 311 Y CA -0.543 57.283 58.100 -0.456 0.000 1.281 311 Y CB 0.261 38.140 38.460 -0.969 0.000 1.237 311 Y HN 0.234 nan 8.280 nan 0.000 0.514 312 H N 1.848 120.873 119.070 -0.075 0.000 3.034 312 H HA 0.010 4.575 4.556 0.014 0.000 0.324 312 H C -1.001 174.396 175.328 0.116 0.000 1.015 312 H CA 0.650 56.790 56.048 0.152 0.000 1.429 312 H CB 0.553 30.454 29.762 0.230 0.000 1.429 312 H HN 0.170 nan 8.280 nan 0.000 0.585 313 D N 6.779 127.067 120.400 -0.187 0.000 2.375 313 D HA 0.192 4.840 4.640 0.014 0.000 0.241 313 D C -2.133 174.027 176.300 -0.233 0.000 1.361 313 D CA -2.085 51.771 54.000 -0.239 0.000 0.995 313 D CB 1.767 42.544 40.800 -0.038 0.000 1.312 313 D HN 0.273 nan 8.370 nan 0.000 0.576 314 P HA -0.035 nan 4.420 nan 0.000 0.221 314 P C 0.354 177.652 177.300 -0.003 0.000 1.145 314 P CA 0.855 63.897 63.100 -0.097 0.000 0.795 314 P CB 0.392 32.057 31.700 -0.057 0.000 0.775 315 D N -1.643 118.745 120.400 -0.020 0.000 2.349 315 D HA -0.009 4.639 4.640 0.014 0.000 0.214 315 D C 0.306 176.620 176.300 0.023 0.000 1.063 315 D CA 0.609 54.614 54.000 0.009 0.000 0.847 315 D CB 0.092 40.891 40.800 -0.001 0.000 0.933 315 D HN 0.147 nan 8.370 nan 0.000 0.513 316 D N 0.608 121.029 120.400 0.035 0.000 2.819 316 D HA 0.077 4.725 4.640 0.014 0.000 0.326 316 D C -0.638 175.714 176.300 0.087 0.000 1.408 316 D CA -0.087 53.944 54.000 0.052 0.000 0.811 316 D CB 0.152 40.984 40.800 0.052 0.000 1.148 316 D HN -0.086 nan 8.370 nan 0.000 0.457 317 E N 1.442 121.701 120.200 0.099 0.000 3.374 317 E HA 0.240 4.598 4.350 0.014 0.000 0.223 317 E C -2.399 174.288 176.600 0.144 0.000 1.210 317 E CA -1.571 54.905 56.400 0.127 0.000 0.987 317 E CB 1.526 31.309 29.700 0.140 0.000 1.322 317 E HN 0.201 nan 8.360 nan 0.000 0.404 318 P HA 0.067 nan 4.420 nan 0.000 0.274 318 P C 0.015 177.486 177.300 0.285 0.000 1.237 318 P CA -0.411 62.812 63.100 0.206 0.000 0.793 318 P CB 1.006 32.820 31.700 0.191 0.000 0.977 319 V N -1.877 118.159 119.914 0.203 0.000 3.096 319 V HA 0.866 4.994 4.120 0.014 0.000 0.319 319 V C 0.079 176.196 176.094 0.039 0.000 1.082 319 V CA -1.259 61.099 62.300 0.096 0.000 1.022 319 V CB 0.692 32.535 31.823 0.034 0.000 1.103 319 V HN 0.715 nan 8.190 nan 0.000 0.455 320 A N 0.600 123.230 122.820 -0.317 0.000 2.279 320 A HA 0.588 4.916 4.320 0.014 0.000 0.303 320 A C -0.136 177.418 177.584 -0.050 0.000 1.108 320 A CA -0.531 51.263 52.037 -0.406 0.000 0.830 320 A CB 0.067 18.589 19.000 -0.797 0.000 1.106 320 A HN 0.953 nan 8.150 nan 0.000 0.493 321 D N 1.335 121.754 120.400 0.031 0.000 2.400 321 D HA 0.309 4.957 4.640 0.014 0.000 0.238 321 D C -2.244 174.217 176.300 0.269 0.000 1.157 321 D CA -0.519 53.561 54.000 0.133 0.000 0.889 321 D CB -0.034 40.840 40.800 0.123 0.000 1.199 321 D HN 0.208 nan 8.370 nan 0.000 0.436 322 P HA -0.042 nan 4.420 nan 0.000 0.265 322 P C -0.844 176.576 177.300 0.200 0.000 1.187 322 P CA 0.281 63.480 63.100 0.165 0.000 0.766 322 P CB 0.107 31.871 31.700 0.106 0.000 0.820 323 Y N 2.778 123.014 120.300 -0.107 0.000 2.345 323 Y HA 0.279 4.836 4.550 0.012 0.000 0.331 323 Y C -0.334 175.509 175.900 -0.095 0.000 0.959 323 Y CA -1.140 56.770 58.100 -0.318 0.000 1.204 323 Y CB 0.736 38.874 38.460 -0.537 0.000 1.135 323 Y HN 0.251 nan 8.280 nan 0.000 0.477 324 D N 5.671 125.812 120.400 -0.432 0.000 2.352 324 D HA 0.062 4.710 4.640 0.014 0.000 0.245 324 D C -0.182 175.848 176.300 -0.450 0.000 1.224 324 D CA 0.046 53.867 54.000 -0.298 0.000 0.879 324 D CB 0.804 41.546 40.800 -0.096 0.000 1.057 324 D HN 0.852 nan 8.370 nan 0.000 0.491 325 Q N 1.400 120.977 119.800 -0.371 0.000 2.182 325 Q HA 0.123 4.472 4.340 0.014 0.000 0.270 325 Q C 0.872 176.698 176.000 -0.289 0.000 0.861 325 Q CA -0.432 55.177 55.803 -0.323 0.000 1.098 325 Q CB 0.279 28.815 28.738 -0.336 0.000 1.188 325 Q HN 0.253 nan 8.270 nan 0.000 0.464 326 S N 0.577 116.228 115.700 -0.082 0.000 2.442 326 S HA -0.218 4.260 4.470 0.014 0.000 0.236 326 S C 1.602 176.215 174.600 0.022 0.000 1.007 326 S CA 0.885 59.065 58.200 -0.034 0.000 0.965 326 S CB -0.900 62.313 63.200 0.021 0.000 0.773 326 S HN 0.668 nan 8.310 nan 0.000 0.504 327 F N 2.023 122.049 119.950 0.127 0.000 2.269 327 F HA 0.123 4.657 4.527 0.013 0.000 0.301 327 F C 2.068 178.053 175.800 0.307 0.000 1.082 327 F CA 0.962 59.129 58.000 0.278 0.000 1.360 327 F CB -0.651 38.642 39.000 0.487 0.000 1.041 327 F HN 0.059 nan 8.300 nan 0.000 0.512 328 E N 1.147 120.918 120.200 -0.716 0.000 2.110 328 E HA -0.162 4.196 4.350 0.014 0.000 0.193 328 E C 2.144 178.674 176.600 -0.116 0.000 0.988 328 E CA 1.600 57.700 56.400 -0.501 0.000 0.804 328 E CB -0.460 28.912 29.700 -0.546 0.000 0.745 328 E HN 0.625 nan 8.360 nan 0.000 0.458 329 S N -0.035 115.625 115.700 -0.067 0.000 2.634 329 S HA 0.150 4.628 4.470 0.014 0.000 0.221 329 S C 0.800 175.436 174.600 0.061 0.000 0.952 329 S CA -0.349 57.849 58.200 -0.005 0.000 0.930 329 S CB 0.268 63.450 63.200 -0.030 0.000 0.780 329 S HN -0.010 nan 8.310 nan 0.000 0.498 330 R N 1.561 122.151 120.500 0.149 0.000 2.368 330 R HA 0.310 4.658 4.340 0.014 0.000 0.302 330 R C -1.436 175.000 176.300 0.228 0.000 1.002 330 R CA -0.432 55.761 56.100 0.155 0.000 0.929 330 R CB 0.516 30.911 30.300 0.159 0.000 1.073 330 R HN 0.171 nan 8.270 nan 0.000 0.464 331 D N 5.322 125.786 120.400 0.106 0.000 2.329 331 D HA 0.302 4.950 4.640 0.014 0.000 0.232 331 D C -0.317 175.971 176.300 -0.019 0.000 1.088 331 D CA -0.098 53.974 54.000 0.120 0.000 0.835 331 D CB 1.393 42.237 40.800 0.072 0.000 1.078 331 D HN 0.331 nan 8.370 nan 0.000 0.495 332 L N 1.223 122.413 121.223 -0.056 0.000 2.283 332 L HA 0.515 4.863 4.340 0.014 0.000 0.259 332 L C 0.068 176.842 176.870 -0.160 0.000 1.027 332 L CA -1.057 53.555 54.840 -0.379 0.000 0.828 332 L CB 1.756 43.109 42.059 -1.176 0.000 1.380 332 L HN 0.048 nan 8.230 nan 0.000 0.425 333 L N 0.666 121.775 121.223 -0.190 0.000 2.454 333 L HA 0.311 4.659 4.340 0.014 0.000 0.256 333 L C 1.252 178.146 176.870 0.041 0.000 1.136 333 L CA -0.408 54.410 54.840 -0.036 0.000 0.804 333 L CB 0.872 42.897 42.059 -0.057 0.000 1.181 333 L HN 0.571 nan 8.230 nan 0.000 0.469 334 I N 0.362 121.004 120.570 0.120 0.000 2.118 334 I HA -0.305 3.873 4.170 0.014 0.000 0.241 334 I C 1.747 177.916 176.117 0.087 0.000 1.070 334 I CA 1.483 62.890 61.300 0.178 0.000 1.327 334 I CB -0.181 37.890 38.000 0.119 0.000 1.034 334 I HN 0.746 nan 8.210 nan 0.000 0.405 335 D N 0.509 120.904 120.400 -0.010 0.000 2.182 335 D HA -0.169 4.479 4.640 0.014 0.000 0.201 335 D C 2.129 178.374 176.300 -0.091 0.000 0.986 335 D CA 1.098 55.056 54.000 -0.069 0.000 0.847 335 D CB -0.123 40.633 40.800 -0.073 0.000 0.942 335 D HN 0.447 nan 8.370 nan 0.000 0.467 336 E N -0.762 119.361 120.200 -0.130 0.000 2.072 336 E HA -0.125 4.233 4.350 0.014 0.000 0.190 336 E C 2.109 178.563 176.600 -0.243 0.000 0.982 336 E CA 0.581 56.840 56.400 -0.236 0.000 0.803 336 E CB -0.157 29.329 29.700 -0.356 0.000 0.755 336 E HN 0.427 nan 8.360 nan 0.000 0.453 337 W N 1.542 122.784 121.300 -0.096 0.000 2.363 337 W HA -0.117 4.551 4.660 0.013 0.000 0.296 337 W C 2.466 178.962 176.519 -0.038 0.000 1.212 337 W CA 0.557 57.839 57.345 -0.105 0.000 1.260 337 W CB 0.086 29.552 29.460 0.009 0.000 1.131 337 W HN -0.006 nan 8.180 nan 0.000 0.530 338 K N 0.164 120.638 120.400 0.123 0.000 2.057 338 K HA -0.187 4.141 4.320 0.014 0.000 0.206 338 K C 2.348 178.968 176.600 0.033 0.000 1.050 338 K CA 1.608 57.792 56.287 -0.171 0.000 0.935 338 K CB -0.407 31.767 32.500 -0.544 0.000 0.715 338 K HN -0.031 nan 8.250 nan 0.000 0.439 339 S N 0.580 116.279 115.700 -0.002 0.000 2.368 339 S HA -0.072 4.406 4.470 0.014 0.000 0.224 339 S C 1.916 176.564 174.600 0.079 0.000 1.029 339 S CA 0.933 59.150 58.200 0.027 0.000 0.988 339 S CB -0.242 62.934 63.200 -0.040 0.000 0.838 339 S HN 0.334 nan 8.310 nan 0.000 0.462 340 L N 0.766 121.996 121.223 0.011 0.000 2.042 340 L HA -0.122 4.227 4.340 0.014 0.000 0.210 340 L C 2.802 179.830 176.870 0.264 0.000 1.076 340 L CA 1.722 56.564 54.840 0.004 0.000 0.749 340 L CB -1.172 40.649 42.059 -0.397 0.000 0.893 340 L HN 0.353 nan 8.230 nan 0.000 0.432 341 T N -1.400 113.385 114.554 0.385 0.000 2.746 341 T HA -0.258 4.100 4.350 0.014 0.000 0.267 341 T C 1.694 176.594 174.700 0.333 0.000 1.039 341 T CA 1.458 63.878 62.100 0.534 0.000 1.142 341 T CB -0.373 68.923 68.868 0.713 0.000 0.866 341 T HN 0.279 nan 8.240 nan 0.000 0.444 342 Y N 2.394 122.719 120.300 0.042 0.000 2.128 342 Y HA -0.184 4.375 4.550 0.014 0.000 0.284 342 Y C 2.124 177.923 175.900 -0.168 0.000 1.154 342 Y CA 1.400 59.272 58.100 -0.379 0.000 1.149 342 Y CB -0.530 37.621 38.460 -0.516 0.000 0.976 342 Y HN 0.161 nan 8.280 nan 0.000 0.505 343 D N 0.001 120.377 120.400 -0.041 0.000 2.158 343 D HA -0.181 4.468 4.640 0.014 0.000 0.197 343 D C 1.978 178.253 176.300 -0.042 0.000 0.995 343 D CA 1.559 55.522 54.000 -0.063 0.000 0.846 343 D CB -0.133 40.692 40.800 0.042 0.000 0.941 343 D HN 0.485 nan 8.370 nan 0.000 0.456 344 E N 0.276 120.506 120.200 0.050 0.000 2.152 344 E HA -0.059 4.300 4.350 0.014 0.000 0.192 344 E C 2.461 179.093 176.600 0.052 0.000 0.983 344 E CA 0.167 56.616 56.400 0.082 0.000 0.818 344 E CB -0.055 29.718 29.700 0.122 0.000 0.758 344 E HN 0.179 nan 8.360 nan 0.000 0.467 345 V N 1.899 121.797 119.914 -0.026 0.000 2.270 345 V HA -0.228 3.901 4.120 0.014 0.000 0.245 345 V C 2.387 178.446 176.094 -0.059 0.000 1.043 345 V CA 1.152 63.427 62.300 -0.042 0.000 1.014 345 V CB -0.374 31.396 31.823 -0.089 0.000 0.645 345 V HN 0.198 nan 8.190 nan 0.000 0.447 346 I N 1.440 121.858 120.570 -0.255 0.000 2.264 346 I HA -0.177 4.001 4.170 0.014 0.000 0.248 346 I C 2.480 178.567 176.117 -0.051 0.000 1.111 346 I CA 2.323 63.488 61.300 -0.225 0.000 1.382 346 I CB -1.290 36.462 38.000 -0.413 0.000 1.060 346 I HN 0.554 nan 8.210 nan 0.000 0.418 347 S N -0.319 115.375 115.700 -0.010 0.000 2.593 347 S HA -0.016 4.462 4.470 0.014 0.000 0.217 347 S C 0.726 175.375 174.600 0.082 0.000 0.966 347 S CA -0.465 57.753 58.200 0.030 0.000 0.914 347 S CB -0.884 62.334 63.200 0.029 0.000 0.776 347 S HN 0.214 nan 8.310 nan 0.000 0.523 348 F N 2.988 122.937 119.950 -0.001 0.000 2.578 348 F HA 0.409 4.945 4.527 0.015 0.000 0.376 348 F C -0.374 175.444 175.800 0.030 0.000 1.085 348 F CA -0.419 57.597 58.000 0.026 0.000 1.260 348 F CB 0.626 39.652 39.000 0.043 0.000 1.095 348 F HN -0.072 nan 8.300 nan 0.000 0.573 349 V N 8.450 127.845 119.914 -0.864 0.000 2.409 349 V HA 0.337 4.466 4.120 0.014 0.000 0.291 349 V C -1.939 173.497 176.094 -1.098 0.000 1.020 349 V CA -1.741 60.139 62.300 -0.700 0.000 0.848 349 V CB 1.322 32.950 31.823 -0.325 0.000 0.990 349 V HN 0.685 nan 8.190 nan 0.000 0.430 350 P HA 0.232 nan 4.420 nan 0.000 0.269 350 P C -2.496 174.701 177.300 -0.171 0.000 1.215 350 P CA -0.875 62.041 63.100 -0.307 0.000 0.780 350 P CB -0.147 31.548 31.700 -0.009 0.000 0.898 351 P HA 0.293 nan 4.420 nan 0.000 0.274 351 P C -2.252 175.047 177.300 -0.002 0.000 1.237 351 P CA -1.175 61.921 63.100 -0.006 0.000 0.793 351 P CB -1.024 30.711 31.700 0.059 0.000 0.977 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 352 P CB 0.000 31.699 31.700 -0.001 0.000 0.726