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 2bfe_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGAARE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRIGXHSTXX XXXXXXXXXX DATA SEQUENCE XXXXXXXDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.539 176.600 -0.102 0.000 0.988 6 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 6 K CB 0.000 32.582 32.500 0.136 0.000 1.064 7 P HA 0.096 nan 4.420 nan 0.000 0.268 7 P C -0.607 176.527 177.300 -0.276 0.000 1.205 7 P CA 0.339 63.106 63.100 -0.556 0.000 0.771 7 P CB 0.835 32.127 31.700 -0.681 0.000 0.858 8 Q N 0.667 120.235 119.800 -0.386 0.000 2.159 8 Q HA 0.203 4.544 4.340 0.001 0.000 0.217 8 Q C -0.466 175.352 176.000 -0.303 0.000 0.818 8 Q CA -0.282 55.335 55.803 -0.311 0.000 1.008 8 Q CB 0.112 28.685 28.738 -0.276 0.000 1.148 8 Q HN 0.442 nan 8.270 nan 0.000 0.491 9 F N 1.992 121.911 119.950 -0.052 0.000 2.495 9 F HA 0.089 4.617 4.527 0.001 0.000 0.365 9 F C -1.033 174.741 175.800 -0.042 0.000 1.090 9 F CA -1.843 56.135 58.000 -0.037 0.000 1.235 9 F CB 0.270 39.248 39.000 -0.037 0.000 1.119 9 F HN 0.037 nan 8.300 nan 0.000 0.562 10 P HA -0.077 nan 4.420 nan 0.000 0.220 10 P C 1.567 178.900 177.300 0.055 0.000 1.148 10 P CA 1.167 64.304 63.100 0.062 0.000 0.803 10 P CB 0.020 31.747 31.700 0.045 0.000 0.782 11 G N -0.795 108.050 108.800 0.075 0.000 2.572 11 G HA2 0.277 4.237 3.960 0.001 0.000 0.216 11 G HA3 0.277 4.237 3.960 0.001 0.000 0.216 11 G C 0.505 175.410 174.900 0.007 0.000 1.133 11 G CA 0.675 45.791 45.100 0.026 0.000 0.791 11 G HN 0.623 nan 8.290 nan 0.000 0.538 12 A N -1.075 121.757 122.820 0.021 0.000 2.612 12 A HA 0.682 5.003 4.320 0.001 0.000 0.293 12 A C -0.778 176.803 177.584 -0.006 0.000 1.075 12 A CA -0.264 51.769 52.037 -0.007 0.000 0.680 12 A CB 1.166 20.148 19.000 -0.031 0.000 1.279 12 A HN 0.422 nan 8.150 nan 0.000 0.411 13 S N 0.234 115.919 115.700 -0.026 0.000 2.498 13 S HA 0.763 5.234 4.470 0.001 0.000 0.324 13 S C -0.296 174.271 174.600 -0.054 0.000 1.071 13 S CA 0.416 58.593 58.200 -0.038 0.000 1.113 13 S CB 0.188 63.367 63.200 -0.034 0.000 0.976 13 S HN 2.286 nan 8.310 nan 0.000 0.462 14 A N 4.172 126.944 122.820 -0.081 0.000 2.586 14 A HA 0.747 5.068 4.320 0.001 0.000 0.290 14 A C -1.145 176.346 177.584 -0.155 0.000 1.086 14 A CA -0.841 51.138 52.037 -0.097 0.000 0.665 14 A CB 0.907 19.852 19.000 -0.091 0.000 1.279 14 A HN 0.621 nan 8.150 nan 0.000 0.423 15 E N -0.157 119.964 120.200 -0.132 0.000 2.292 15 E HA 0.565 4.915 4.350 0.001 0.000 0.258 15 E C -0.990 175.498 176.600 -0.188 0.000 1.115 15 E CA -0.245 56.065 56.400 -0.151 0.000 0.929 15 E CB 0.454 30.131 29.700 -0.039 0.000 1.161 15 E HN 0.418 nan 8.360 nan 0.000 0.453 16 F N 0.538 120.501 119.950 0.022 0.000 2.406 16 F HA 0.335 4.862 4.527 0.001 0.000 0.327 16 F C 0.752 176.551 175.800 -0.001 0.000 1.153 16 F CA -0.240 57.771 58.000 0.018 0.000 1.218 16 F CB 0.469 39.483 39.000 0.024 0.000 1.215 16 F HN 0.184 nan 8.300 nan 0.000 0.570 17 I N 1.482 122.183 120.570 0.218 0.000 2.647 17 I HA 0.240 4.411 4.170 0.001 0.000 0.295 17 I C -0.497 175.662 176.117 0.069 0.000 1.078 17 I CA -0.653 60.706 61.300 0.099 0.000 1.048 17 I CB 1.775 39.799 38.000 0.041 0.000 1.239 17 I HN 0.690 nan 8.210 nan 0.000 0.421 18 D N 6.138 126.558 120.400 0.034 0.000 2.368 18 D HA 0.067 4.708 4.640 0.001 0.000 0.218 18 D C -0.348 175.948 176.300 -0.007 0.000 1.112 18 D CA -0.078 53.924 54.000 0.003 0.000 0.834 18 D CB 0.215 41.011 40.800 -0.006 0.000 0.953 18 D HN 0.371 nan 8.370 nan 0.000 0.505 19 K N 0.210 120.605 120.400 -0.008 0.000 2.426 19 K HA 0.376 4.696 4.320 0.001 0.000 0.251 19 K C -0.973 175.605 176.600 -0.036 0.000 0.941 19 K CA -1.027 55.251 56.287 -0.015 0.000 0.808 19 K CB 2.202 34.699 32.500 -0.006 0.000 1.265 19 K HN 0.053 nan 8.250 nan 0.000 0.432 20 L N 2.200 123.397 121.223 -0.043 0.000 2.369 20 L HA 0.188 4.529 4.340 0.001 0.000 0.279 20 L C -0.751 176.076 176.870 -0.072 0.000 1.108 20 L CA 0.344 55.129 54.840 -0.092 0.000 0.852 20 L CB 0.221 42.242 42.059 -0.063 0.000 1.169 20 L HN 0.679 nan 8.230 nan 0.000 0.452 21 E N 5.352 125.469 120.200 -0.139 0.000 2.302 21 E HA 0.233 4.584 4.350 0.001 0.000 0.263 21 E C -1.364 175.150 176.600 -0.143 0.000 0.897 21 E CA -0.564 55.800 56.400 -0.061 0.000 0.809 21 E CB 1.515 31.200 29.700 -0.025 0.000 1.270 21 E HN 0.347 nan 8.360 nan 0.000 0.410 22 F N 2.214 122.162 119.950 -0.004 0.000 2.429 22 F HA 0.169 4.696 4.527 0.001 0.000 0.348 22 F C 0.820 176.615 175.800 -0.008 0.000 1.109 22 F CA -0.446 57.550 58.000 -0.008 0.000 1.232 22 F CB 0.576 39.571 39.000 -0.009 0.000 1.157 22 F HN 0.304 nan 8.300 nan 0.000 0.564 23 I N 2.905 123.572 120.570 0.161 0.000 2.352 23 I HA 0.106 4.276 4.170 0.001 0.000 0.290 23 I C 0.031 176.208 176.117 0.101 0.000 1.036 23 I CA -0.268 61.085 61.300 0.089 0.000 1.336 23 I CB 0.761 38.786 38.000 0.042 0.000 1.407 23 I HN 0.623 nan 8.210 nan 0.000 0.497 24 Q N 8.160 128.002 119.800 0.071 0.000 2.243 24 Q HA 0.467 4.808 4.340 0.001 0.000 0.252 24 Q C -2.349 173.670 176.000 0.031 0.000 0.909 24 Q CA -1.374 54.459 55.803 0.050 0.000 0.922 24 Q CB 1.293 30.056 28.738 0.042 0.000 1.215 24 Q HN 0.385 nan 8.270 nan 0.000 0.427 25 P HA 0.123 nan 4.420 nan 0.000 0.271 25 P C -1.557 175.753 177.300 0.016 0.000 1.216 25 P CA -0.181 62.929 63.100 0.017 0.000 0.776 25 P CB 0.508 32.218 31.700 0.016 0.000 0.881 26 N N 1.187 119.895 118.700 0.013 0.000 2.645 26 N HA 0.177 4.918 4.740 0.001 0.000 0.233 26 N C 0.489 176.009 175.510 0.017 0.000 1.058 26 N CA -0.485 52.573 53.050 0.014 0.000 0.942 26 N CB 0.623 39.117 38.487 0.011 0.000 1.210 26 N HN 0.047 nan 8.380 nan 0.000 0.512 27 V N 1.089 121.017 119.914 0.023 0.000 2.788 27 V HA -0.067 4.054 4.120 0.001 0.000 0.241 27 V C 1.923 178.036 176.094 0.033 0.000 1.083 27 V CA 0.510 62.829 62.300 0.032 0.000 1.103 27 V CB -0.404 31.445 31.823 0.043 0.000 0.800 27 V HN 0.645 nan 8.190 nan 0.000 0.476 28 I N -1.015 119.571 120.570 0.027 0.000 2.286 28 I HA -0.055 4.115 4.170 0.001 0.000 0.248 28 I C 1.435 177.567 176.117 0.025 0.000 1.115 28 I CA 1.645 62.961 61.300 0.025 0.000 1.392 28 I CB -0.440 37.572 38.000 0.020 0.000 1.065 28 I HN 0.126 nan 8.210 nan 0.000 0.418 29 S N 1.155 116.867 115.700 0.022 0.000 2.457 29 S HA 0.694 5.165 4.470 0.001 0.000 0.216 29 S C 0.263 174.874 174.600 0.018 0.000 1.392 29 S CA -0.488 57.724 58.200 0.020 0.000 1.102 29 S CB -0.533 62.678 63.200 0.018 0.000 1.114 29 S HN 0.623 nan 8.310 nan 0.000 0.484 30 G N 2.376 111.188 108.800 0.020 0.000 2.510 30 G HA2 0.492 4.453 3.960 0.001 0.000 0.280 30 G HA3 0.492 4.453 3.960 0.001 0.000 0.280 30 G C -0.058 174.849 174.900 0.012 0.000 1.386 30 G CA -0.889 44.220 45.100 0.015 0.000 1.047 30 G HN 0.673 nan 8.290 nan 0.000 0.527 31 I N 2.750 123.322 120.570 0.005 0.000 2.741 31 I HA 0.065 4.236 4.170 0.001 0.000 0.288 31 I C -1.320 174.803 176.117 0.011 0.000 1.192 31 I CA -0.918 60.383 61.300 0.003 0.000 1.426 31 I CB 0.797 38.792 38.000 -0.008 0.000 1.367 31 I HN 0.272 nan 8.210 nan 0.000 0.563 32 P HA 0.207 nan 4.420 nan 0.000 0.274 32 P C -0.628 176.698 177.300 0.043 0.000 1.246 32 P CA -0.162 62.957 63.100 0.032 0.000 0.795 32 P CB 0.938 32.662 31.700 0.039 0.000 1.006 33 I N 1.412 122.012 120.570 0.050 0.000 2.312 33 I HA 0.137 4.308 4.170 0.001 0.000 0.290 33 I C 0.297 176.476 176.117 0.104 0.000 1.008 33 I CA -0.987 60.346 61.300 0.054 0.000 1.226 33 I CB 0.321 38.333 38.000 0.021 0.000 1.371 33 I HN 0.308 nan 8.210 nan 0.000 0.468 34 Y N 8.349 128.641 120.300 -0.014 0.000 2.544 34 Y HA 0.275 4.826 4.550 0.001 0.000 0.330 34 Y C 0.042 175.945 175.900 0.006 0.000 1.136 34 Y CA -0.183 57.916 58.100 -0.003 0.000 1.417 34 Y CB 0.317 38.773 38.460 -0.005 0.000 1.229 34 Y HN 0.535 nan 8.280 nan 0.000 0.532 35 R N 4.736 124.998 120.500 -0.397 0.000 2.651 35 R HA 0.556 4.896 4.340 0.001 0.000 0.278 35 R C -1.394 174.629 176.300 -0.462 0.000 1.010 35 R CA -0.588 55.278 56.100 -0.390 0.000 0.896 35 R CB 1.584 31.799 30.300 -0.142 0.000 1.211 35 R HN 0.643 nan 8.270 nan 0.000 0.456 36 V N 3.628 123.323 119.914 -0.365 0.000 2.908 36 V HA 0.176 4.297 4.120 0.001 0.000 0.240 36 V C 0.751 176.808 176.094 -0.061 0.000 1.117 36 V CA 0.805 62.981 62.300 -0.206 0.000 1.133 36 V CB 0.275 32.015 31.823 -0.138 0.000 0.857 36 V HN 0.764 nan 8.190 nan 0.000 0.478 37 M N 0.911 120.503 119.600 -0.013 0.000 2.535 37 M HA 0.648 5.128 4.480 0.001 0.000 0.314 37 M C -0.953 175.363 176.300 0.027 0.000 1.153 37 M CA -0.841 54.486 55.300 0.044 0.000 0.924 37 M CB 2.121 34.800 32.600 0.132 0.000 1.710 37 M HN 0.209 nan 8.290 nan 0.000 0.451 38 D N 2.109 122.533 120.400 0.039 0.000 2.447 38 D HA 0.237 4.878 4.640 0.001 0.000 0.265 38 D C 0.518 176.848 176.300 0.051 0.000 1.250 38 D CA -0.338 53.682 54.000 0.032 0.000 1.046 38 D CB 0.608 41.422 40.800 0.022 0.000 1.095 38 D HN 0.755 nan 8.370 nan 0.000 0.555 39 R N -1.299 119.228 120.500 0.045 0.000 2.237 39 R HA -0.049 4.292 4.340 0.001 0.000 0.219 39 R C 1.143 177.468 176.300 0.042 0.000 1.080 39 R CA 0.780 56.920 56.100 0.065 0.000 0.995 39 R CB -0.030 30.306 30.300 0.060 0.000 0.875 39 R HN 0.476 nan 8.270 nan 0.000 0.462 40 Q N -0.485 119.303 119.800 -0.021 0.000 2.280 40 Q HA 0.135 4.476 4.340 0.001 0.000 0.202 40 Q C 0.901 176.909 176.000 0.015 0.000 0.903 40 Q CA 0.608 56.334 55.803 -0.129 0.000 0.948 40 Q CB 0.783 29.448 28.738 -0.121 0.000 1.058 40 Q HN 0.434 nan 8.270 nan 0.000 0.493 41 G N 1.340 110.222 108.800 0.135 0.000 2.153 41 G HA2 -0.234 3.727 3.960 0.001 0.000 0.252 41 G HA3 -0.234 3.727 3.960 0.001 0.000 0.252 41 G C -0.095 174.942 174.900 0.228 0.000 0.994 41 G CA 0.035 45.275 45.100 0.233 0.000 0.698 41 G HN 0.253 nan 8.290 nan 0.000 0.521 42 Q N -0.006 119.869 119.800 0.126 0.000 2.243 42 Q HA 0.475 4.816 4.340 0.001 0.000 0.252 42 Q C 0.821 176.880 176.000 0.097 0.000 0.909 42 Q CA -0.794 55.068 55.803 0.098 0.000 0.922 42 Q CB 1.386 30.147 28.738 0.038 0.000 1.215 42 Q HN 0.300 nan 8.270 nan 0.000 0.427 43 I N 3.502 124.129 120.570 0.095 0.000 2.598 43 I HA -0.049 4.122 4.170 0.001 0.000 0.284 43 I C 1.580 177.706 176.117 0.015 0.000 1.140 43 I CA 0.360 61.681 61.300 0.036 0.000 1.420 43 I CB 0.156 38.154 38.000 -0.004 0.000 1.387 43 I HN 0.668 nan 8.210 nan 0.000 0.553 44 I N 4.703 125.274 120.570 0.002 0.000 2.585 44 I HA -0.065 4.106 4.170 0.001 0.000 0.254 44 I C 0.722 176.844 176.117 0.009 0.000 1.129 44 I CA 0.772 62.075 61.300 0.005 0.000 1.455 44 I CB 0.013 38.012 38.000 -0.002 0.000 1.111 44 I HN 0.568 nan 8.210 nan 0.000 0.433 45 N N 0.216 118.920 118.700 0.006 0.000 2.609 45 N HA 0.225 4.965 4.740 0.001 0.000 0.268 45 N C -2.139 173.378 175.510 0.013 0.000 1.106 45 N CA -1.969 51.093 53.050 0.020 0.000 0.823 45 N CB 1.557 40.068 38.487 0.040 0.000 1.263 45 N HN -0.252 nan 8.380 nan 0.000 0.533 46 P HA -0.181 nan 4.420 nan 0.000 0.217 46 P C 1.156 178.482 177.300 0.044 0.000 1.151 46 P CA 1.466 64.585 63.100 0.031 0.000 0.849 46 P CB 0.255 31.987 31.700 0.053 0.000 0.787 47 S N -1.207 114.521 115.700 0.046 0.000 2.469 47 S HA -0.124 4.346 4.470 0.001 0.000 0.238 47 S C 1.541 176.170 174.600 0.050 0.000 0.998 47 S CA 0.951 59.183 58.200 0.053 0.000 0.957 47 S CB -0.757 62.470 63.200 0.046 0.000 0.764 47 S HN 0.165 nan 8.310 nan 0.000 0.514 48 E N 1.106 121.330 120.200 0.040 0.000 2.474 48 E HA 0.151 4.502 4.350 0.001 0.000 0.195 48 E C -0.263 176.323 176.600 -0.024 0.000 1.039 48 E CA -0.028 56.408 56.400 0.060 0.000 0.881 48 E CB -0.130 29.652 29.700 0.137 0.000 0.970 48 E HN 0.544 nan 8.360 nan 0.000 0.486 49 D N 2.276 122.596 120.400 -0.133 0.000 2.383 49 D HA 0.004 4.645 4.640 0.001 0.000 0.252 49 D C -1.445 174.651 176.300 -0.340 0.000 1.166 49 D CA -1.816 51.953 54.000 -0.383 0.000 0.879 49 D CB 1.437 41.848 40.800 -0.648 0.000 1.164 49 D HN -0.102 nan 8.370 nan 0.000 0.462 50 P HA -0.059 nan 4.420 nan 0.000 0.236 50 P C -0.284 176.972 177.300 -0.073 0.000 1.177 50 P CA 0.206 63.239 63.100 -0.110 0.000 0.773 50 P CB 0.007 31.678 31.700 -0.048 0.000 0.878 51 H N -0.702 118.267 119.070 -0.168 0.000 2.506 51 H HA -0.128 4.428 4.556 0.001 0.000 0.323 51 H C 0.169 175.489 175.328 -0.013 0.000 1.076 51 H CA 0.175 56.180 56.048 -0.073 0.000 1.108 51 H CB -2.122 27.634 29.762 -0.009 0.000 1.569 51 H HN 0.285 nan 8.280 nan 0.000 0.399 52 L N 2.028 123.243 121.223 -0.013 0.000 2.456 52 L HA 0.130 4.471 4.340 0.001 0.000 0.272 52 L C -1.097 175.888 176.870 0.191 0.000 1.189 52 L CA -1.508 53.352 54.840 0.034 0.000 0.846 52 L CB 0.241 42.263 42.059 -0.063 0.000 1.111 52 L HN 0.109 nan 8.230 nan 0.000 0.475 53 P HA 0.037 nan 4.420 nan 0.000 0.274 53 P C 0.072 177.291 177.300 -0.136 0.000 1.237 53 P CA -0.524 62.609 63.100 0.055 0.000 0.793 53 P CB 0.919 32.620 31.700 0.002 0.000 0.977 54 K N 1.421 121.487 120.400 -0.556 0.000 2.044 54 K HA -0.238 4.082 4.320 0.001 0.000 0.210 54 K C 1.858 178.134 176.600 -0.540 0.000 1.049 54 K CA 2.001 57.543 56.287 -1.242 0.000 0.927 54 K CB -0.177 31.395 32.500 -1.547 0.000 0.713 54 K HN 0.514 nan 8.250 nan 0.000 0.443 55 E N 0.622 120.631 120.200 -0.318 0.000 2.110 55 E HA -0.250 4.101 4.350 0.001 0.000 0.193 55 E C 1.997 178.534 176.600 -0.104 0.000 0.988 55 E CA 1.386 57.676 56.400 -0.183 0.000 0.804 55 E CB 0.042 29.666 29.700 -0.126 0.000 0.745 55 E HN 0.250 nan 8.360 nan 0.000 0.458 56 K N -0.027 120.338 120.400 -0.059 0.000 2.057 56 K HA -0.091 4.230 4.320 0.001 0.000 0.206 56 K C 2.022 178.655 176.600 0.055 0.000 1.050 56 K CA 1.255 57.558 56.287 0.026 0.000 0.935 56 K CB 0.107 32.633 32.500 0.045 0.000 0.715 56 K HN 0.023 nan 8.250 nan 0.000 0.439 57 V N 1.538 121.494 119.914 0.069 0.000 2.427 57 V HA -0.223 3.898 4.120 0.001 0.000 0.248 57 V C 2.215 178.355 176.094 0.076 0.000 1.051 57 V CA 1.474 63.876 62.300 0.170 0.000 1.048 57 V CB -0.417 31.698 31.823 0.487 0.000 0.666 57 V HN 0.309 nan 8.190 nan 0.000 0.456 58 L N -0.061 121.144 121.223 -0.030 0.000 2.083 58 L HA -0.219 4.122 4.340 0.001 0.000 0.209 58 L C 2.591 179.390 176.870 -0.119 0.000 1.083 58 L CA 1.877 56.637 54.840 -0.132 0.000 0.752 58 L CB -0.602 41.345 42.059 -0.187 0.000 0.899 58 L HN 0.326 nan 8.230 nan 0.000 0.433 59 K N 0.666 121.033 120.400 -0.054 0.000 2.057 59 K HA -0.166 4.154 4.320 0.001 0.000 0.207 59 K C 2.145 178.798 176.600 0.089 0.000 1.049 59 K CA 1.117 57.396 56.287 -0.014 0.000 0.931 59 K CB -0.046 32.462 32.500 0.015 0.000 0.714 59 K HN 0.208 nan 8.250 nan 0.000 0.440 60 L N -0.104 121.199 121.223 0.134 0.000 2.012 60 L HA -0.237 4.103 4.340 0.001 0.000 0.210 60 L C 2.522 179.419 176.870 0.045 0.000 1.073 60 L CA 1.632 56.535 54.840 0.105 0.000 0.748 60 L CB -0.751 41.319 42.059 0.018 0.000 0.891 60 L HN 0.256 nan 8.230 nan 0.000 0.431 61 Y N 1.041 121.264 120.300 -0.128 0.000 2.145 61 Y HA -0.252 4.299 4.550 0.001 0.000 0.286 61 Y C 2.579 178.381 175.900 -0.164 0.000 1.145 61 Y CA 1.633 59.614 58.100 -0.199 0.000 1.148 61 Y CB -0.115 38.118 38.460 -0.379 0.000 0.981 61 Y HN -0.002 nan 8.280 nan 0.000 0.507 62 K N -0.637 119.605 120.400 -0.263 0.000 2.148 62 K HA -0.109 4.212 4.320 0.001 0.000 0.204 62 K C 2.240 178.873 176.600 0.055 0.000 1.050 62 K CA 1.360 57.485 56.287 -0.270 0.000 0.942 62 K CB -0.174 31.937 32.500 -0.649 0.000 0.724 62 K HN 0.189 nan 8.250 nan 0.000 0.446 63 S N 1.238 116.957 115.700 0.031 0.000 2.368 63 S HA -0.102 4.369 4.470 0.001 0.000 0.224 63 S C 1.931 176.569 174.600 0.063 0.000 1.029 63 S CA 1.311 59.572 58.200 0.101 0.000 0.988 63 S CB -0.102 63.205 63.200 0.177 0.000 0.838 63 S HN 0.230 nan 8.310 nan 0.000 0.462 64 M N 1.212 120.810 119.600 -0.005 0.000 2.132 64 M HA -0.099 4.382 4.480 0.001 0.000 0.263 64 M C 2.532 178.812 176.300 -0.033 0.000 1.065 64 M CA 1.668 56.957 55.300 -0.019 0.000 1.122 64 M CB -0.891 31.679 32.600 -0.050 0.000 1.365 64 M HN 0.480 nan 8.290 nan 0.000 0.411 65 T N -0.850 113.640 114.554 -0.106 0.000 2.857 65 T HA -0.066 4.285 4.350 0.001 0.000 0.266 65 T C 1.677 176.397 174.700 0.033 0.000 1.048 65 T CA 0.701 62.770 62.100 -0.052 0.000 1.139 65 T CB -0.503 68.322 68.868 -0.071 0.000 0.874 65 T HN 0.214 nan 8.240 nan 0.000 0.455 66 L N 0.724 122.025 121.223 0.130 0.000 2.083 66 L HA 0.193 4.534 4.340 0.001 0.000 0.209 66 L C 2.259 179.120 176.870 -0.015 0.000 1.083 66 L CA 1.284 56.157 54.840 0.055 0.000 0.752 66 L CB -1.121 41.044 42.059 0.176 0.000 0.899 66 L HN 0.276 nan 8.230 nan 0.000 0.433 67 L N 0.040 121.258 121.223 -0.008 0.000 2.046 67 L HA -0.237 4.104 4.340 0.001 0.000 0.208 67 L C 2.360 179.222 176.870 -0.014 0.000 1.077 67 L CA 1.957 56.760 54.840 -0.062 0.000 0.747 67 L CB -1.147 40.882 42.059 -0.049 0.000 0.896 67 L HN 0.523 nan 8.230 nan 0.000 0.432 68 N N -1.307 117.416 118.700 0.038 0.000 2.166 68 N HA -0.189 4.552 4.740 0.001 0.000 0.186 68 N C 1.543 177.088 175.510 0.058 0.000 1.019 68 N CA 1.906 55.021 53.050 0.107 0.000 0.856 68 N CB 0.044 38.580 38.487 0.082 0.000 0.993 68 N HN 0.443 nan 8.380 nan 0.000 0.426 69 T N 1.233 115.771 114.554 -0.026 0.000 2.746 69 T HA -0.105 4.245 4.350 0.001 0.000 0.267 69 T C 1.923 176.583 174.700 -0.067 0.000 1.039 69 T CA 1.091 63.147 62.100 -0.072 0.000 1.142 69 T CB -0.087 68.695 68.868 -0.144 0.000 0.866 69 T HN 0.287 nan 8.240 nan 0.000 0.444 70 M N 0.887 120.445 119.600 -0.069 0.000 2.132 70 M HA -0.125 4.355 4.480 0.001 0.000 0.263 70 M C 1.717 177.971 176.300 -0.077 0.000 1.065 70 M CA 1.678 56.926 55.300 -0.086 0.000 1.122 70 M CB -0.143 32.377 32.600 -0.133 0.000 1.365 70 M HN 0.009 nan 8.290 nan 0.000 0.411 71 D N 0.316 120.718 120.400 0.003 0.000 2.116 71 D HA -0.172 4.468 4.640 0.001 0.000 0.193 71 D C 2.030 178.382 176.300 0.088 0.000 0.998 71 D CA 1.431 55.486 54.000 0.092 0.000 0.836 71 D CB -0.277 40.577 40.800 0.090 0.000 0.951 71 D HN 0.405 nan 8.370 nan 0.000 0.449 72 R N -0.097 120.473 120.500 0.117 0.000 2.081 72 R HA -0.046 4.294 4.340 0.001 0.000 0.235 72 R C 2.552 178.860 176.300 0.012 0.000 1.131 72 R CA 0.763 56.929 56.100 0.110 0.000 0.960 72 R CB -0.260 30.065 30.300 0.043 0.000 0.856 72 R HN 0.240 nan 8.270 nan 0.000 0.436 73 I N 0.525 121.039 120.570 -0.094 0.000 2.233 73 I HA -0.252 3.918 4.170 0.001 0.000 0.243 73 I C 2.080 178.062 176.117 -0.225 0.000 1.093 73 I CA 1.204 62.383 61.300 -0.202 0.000 1.380 73 I CB -0.074 37.771 38.000 -0.259 0.000 1.067 73 I HN 0.117 nan 8.210 nan 0.000 0.413 74 L N -0.973 120.068 121.223 -0.303 0.000 2.156 74 L HA -0.209 4.132 4.340 0.001 0.000 0.208 74 L C 2.574 179.115 176.870 -0.548 0.000 1.095 74 L CA 1.048 55.575 54.840 -0.522 0.000 0.770 74 L CB -0.661 40.767 42.059 -1.052 0.000 0.914 74 L HN 0.261 nan 8.230 nan 0.000 0.439 75 Y N 1.398 121.426 120.300 -0.454 0.000 2.181 75 Y HA -0.317 4.234 4.550 0.001 0.000 0.288 75 Y C 2.586 178.430 175.900 -0.093 0.000 1.146 75 Y CA 2.030 60.047 58.100 -0.137 0.000 1.164 75 Y CB 0.028 38.502 38.460 0.022 0.000 0.982 75 Y HN 0.171 nan 8.280 nan 0.000 0.515 76 E N -0.367 119.789 120.200 -0.074 0.000 2.106 76 E HA -0.179 4.172 4.350 0.001 0.000 0.192 76 E C 2.443 178.961 176.600 -0.137 0.000 0.984 76 E CA 1.469 57.801 56.400 -0.113 0.000 0.806 76 E CB -0.594 29.066 29.700 -0.066 0.000 0.750 76 E HN 0.347 nan 8.360 nan 0.000 0.458 77 S N -0.673 114.962 115.700 -0.108 0.000 2.368 77 S HA -0.189 4.282 4.470 0.001 0.000 0.225 77 S C 1.932 176.487 174.600 -0.075 0.000 1.030 77 S CA 1.381 59.588 58.200 0.011 0.000 0.999 77 S CB -0.322 63.001 63.200 0.204 0.000 0.844 77 S HN 0.335 nan 8.310 nan 0.000 0.459 78 Q N 0.896 120.591 119.800 -0.175 0.000 2.050 78 Q HA -0.069 4.272 4.340 0.001 0.000 0.202 78 Q C 2.260 178.143 176.000 -0.194 0.000 0.980 78 Q CA 1.201 56.895 55.803 -0.181 0.000 0.840 78 Q CB -0.347 28.268 28.738 -0.205 0.000 0.898 78 Q HN 0.423 nan 8.270 nan 0.000 0.424 79 R N 0.394 120.715 120.500 -0.298 0.000 2.139 79 R HA -0.142 4.199 4.340 0.001 0.000 0.243 79 R C 1.974 178.208 176.300 -0.110 0.000 1.145 79 R CA 1.255 57.220 56.100 -0.226 0.000 0.976 79 R CB -0.255 29.891 30.300 -0.256 0.000 0.866 79 R HN 0.514 nan 8.270 nan 0.000 0.449 80 Q N -0.948 118.804 119.800 -0.081 0.000 2.403 80 Q HA 0.113 4.454 4.340 0.001 0.000 0.203 80 Q C 0.686 176.676 176.000 -0.017 0.000 0.932 80 Q CA 0.482 56.266 55.803 -0.032 0.000 0.945 80 Q CB 0.656 29.392 28.738 -0.004 0.000 1.045 80 Q HN 0.525 nan 8.270 nan 0.000 0.511 81 G N 1.623 110.404 108.800 -0.031 0.000 2.143 81 G HA2 -0.327 3.634 3.960 0.001 0.000 0.248 81 G HA3 -0.327 3.634 3.960 0.001 0.000 0.248 81 G C 0.728 175.621 174.900 -0.010 0.000 0.991 81 G CA 0.451 45.540 45.100 -0.019 0.000 0.689 81 G HN 0.330 nan 8.290 nan 0.000 0.522 82 R N -0.321 120.178 120.500 -0.002 0.000 2.153 82 R HA 0.277 4.618 4.340 0.001 0.000 0.218 82 R C 1.633 177.873 176.300 -0.101 0.000 1.072 82 R CA 1.416 57.532 56.100 0.028 0.000 0.990 82 R CB 0.019 30.406 30.300 0.145 0.000 0.889 82 R HN 0.768 nan 8.270 nan 0.000 0.452 83 I N -2.921 117.537 120.570 -0.188 0.000 2.740 83 I HA 0.306 4.477 4.170 0.001 0.000 0.303 83 I C 0.952 177.012 176.117 -0.095 0.000 1.044 83 I CA -0.809 60.322 61.300 -0.282 0.000 1.064 83 I CB 2.264 39.999 38.000 -0.443 0.000 1.249 83 I HN -0.170 nan 8.210 nan 0.000 0.433 84 S N 2.894 118.576 115.700 -0.029 0.000 2.496 84 S HA 0.205 4.676 4.470 0.001 0.000 0.224 84 S C 0.024 174.726 174.600 0.170 0.000 0.996 84 S CA 0.197 58.429 58.200 0.053 0.000 0.927 84 S CB -0.250 62.982 63.200 0.054 0.000 0.774 84 S HN 0.719 nan 8.310 nan 0.000 0.524 85 F N -0.252 119.692 119.950 -0.009 0.000 2.703 85 F HA 0.649 5.176 4.527 0.001 0.000 0.308 85 F C -1.872 174.000 175.800 0.119 0.000 1.126 85 F CA -1.394 56.624 58.000 0.030 0.000 0.959 85 F CB 1.022 40.031 39.000 0.015 0.000 1.297 85 F HN 0.037 nan 8.300 nan 0.000 0.441 86 Y N 4.671 124.390 120.300 -0.969 0.000 2.609 86 Y HA 0.740 5.290 4.550 0.001 0.000 0.336 86 Y C -1.776 173.543 175.900 -0.969 0.000 1.129 86 Y CA -1.354 56.309 58.100 -0.728 0.000 1.040 86 Y CB 2.102 40.383 38.460 -0.298 0.000 1.310 86 Y HN 0.694 nan 8.280 nan 0.000 0.460 87 M N 4.345 123.141 119.600 -1.341 0.000 2.263 87 M HA 0.326 4.807 4.480 0.001 0.000 0.295 87 M C -0.652 175.116 176.300 -0.887 0.000 1.028 87 M CA -0.764 54.024 55.300 -0.853 0.000 0.921 87 M CB 2.156 34.411 32.600 -0.574 0.000 1.601 87 M HN 0.850 nan 8.290 nan 0.000 0.440 88 T N -0.968 113.248 114.554 -0.563 0.000 2.847 88 T HA 0.381 4.732 4.350 0.001 0.000 0.279 88 T C 0.483 174.883 174.700 -0.501 0.000 0.984 88 T CA -0.697 61.037 62.100 -0.610 0.000 0.988 88 T CB 0.905 69.077 68.868 -1.161 0.000 1.040 88 T HN 0.648 nan 8.240 nan 0.000 0.528 89 N N -0.249 118.188 118.700 -0.438 0.000 2.214 89 N HA 0.078 4.819 4.740 0.001 0.000 0.214 89 N C -0.811 174.686 175.510 -0.021 0.000 1.132 89 N CA -0.102 52.833 53.050 -0.193 0.000 0.856 89 N CB 0.129 38.533 38.487 -0.138 0.000 1.020 89 N HN 0.545 nan 8.380 nan 0.000 0.509 90 Y N 1.175 121.482 120.300 0.012 0.000 2.729 90 Y HA 0.139 4.690 4.550 0.001 0.000 0.331 90 Y C 1.853 177.789 175.900 0.060 0.000 1.208 90 Y CA 0.381 58.521 58.100 0.068 0.000 1.521 90 Y CB -0.279 38.209 38.460 0.047 0.000 1.233 90 Y HN 0.294 nan 8.280 nan 0.000 0.539 91 G N 2.414 111.324 108.800 0.182 0.000 2.225 91 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 91 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 91 G C 0.821 175.707 174.900 -0.024 0.000 0.988 91 G CA 0.358 45.438 45.100 -0.033 0.000 0.625 91 G HN 0.624 nan 8.290 nan 0.000 0.527 92 E N 0.069 120.306 120.200 0.062 0.000 2.498 92 E HA 0.249 4.599 4.350 0.001 0.000 0.203 92 E C 1.647 178.341 176.600 0.157 0.000 1.013 92 E CA 0.254 56.726 56.400 0.120 0.000 0.927 92 E CB 0.193 30.036 29.700 0.239 0.000 1.012 92 E HN 0.554 nan 8.360 nan 0.000 0.482 93 E N 0.677 120.926 120.200 0.082 0.000 2.150 93 E HA -0.098 4.253 4.350 0.001 0.000 0.193 93 E C 2.080 178.706 176.600 0.043 0.000 0.985 93 E CA 1.163 57.618 56.400 0.092 0.000 0.814 93 E CB -0.193 29.561 29.700 0.090 0.000 0.752 93 E HN 0.307 nan 8.360 nan 0.000 0.466 94 G N 0.497 109.287 108.800 -0.016 0.000 2.403 94 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 94 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 94 G C 1.770 176.632 174.900 -0.063 0.000 1.154 94 G CA 1.340 46.409 45.100 -0.051 0.000 0.784 94 G HN 0.425 nan 8.290 nan 0.000 0.538 95 T N -1.500 112.997 114.554 -0.095 0.000 2.867 95 T HA -0.092 4.258 4.350 0.001 0.000 0.268 95 T C 2.024 176.468 174.700 -0.426 0.000 1.057 95 T CA 1.656 63.649 62.100 -0.178 0.000 1.136 95 T CB -0.439 68.323 68.868 -0.177 0.000 0.874 95 T HN 0.464 nan 8.240 nan 0.000 0.466 96 H N 0.709 119.695 119.070 -0.141 0.000 2.497 96 H HA 0.291 4.848 4.556 0.001 0.000 0.282 96 H C 2.526 177.766 175.328 -0.146 0.000 1.003 96 H CA 0.994 56.913 56.048 -0.214 0.000 1.307 96 H CB 0.036 29.662 29.762 -0.227 0.000 1.437 96 H HN 0.386 nan 8.280 nan 0.000 0.544 97 V N -1.848 118.056 119.914 -0.016 0.000 2.535 97 V HA 0.102 4.223 4.120 0.001 0.000 0.246 97 V C 2.313 178.287 176.094 -0.201 0.000 1.045 97 V CA 1.616 63.858 62.300 -0.097 0.000 1.058 97 V CB -0.948 30.867 31.823 -0.012 0.000 0.689 97 V HN 0.392 nan 8.190 nan 0.000 0.461 98 G N 1.170 109.909 108.800 -0.103 0.000 2.418 98 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 98 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 98 G C 1.824 176.734 174.900 0.017 0.000 1.158 98 G CA 1.589 46.680 45.100 -0.016 0.000 0.771 98 G HN 0.779 nan 8.290 nan 0.000 0.545 99 S N 1.101 116.757 115.700 -0.073 0.000 2.377 99 S HA 0.259 4.730 4.470 0.001 0.000 0.223 99 S C 2.627 177.182 174.600 -0.075 0.000 1.030 99 S CA 1.237 59.386 58.200 -0.084 0.000 0.970 99 S CB -0.456 62.556 63.200 -0.314 0.000 0.830 99 S HN 0.524 nan 8.310 nan 0.000 0.473 100 A N 2.178 124.935 122.820 -0.105 0.000 1.933 100 A HA 0.276 4.597 4.320 0.001 0.000 0.218 100 A C 2.456 179.901 177.584 -0.232 0.000 1.175 100 A CA 1.678 53.664 52.037 -0.084 0.000 0.628 100 A CB -1.383 17.609 19.000 -0.013 0.000 0.814 100 A HN 0.857 nan 8.150 nan 0.000 0.444 101 A N -0.564 121.947 122.820 -0.514 0.000 2.067 101 A HA 0.264 4.584 4.320 0.001 0.000 0.219 101 A C 2.195 179.867 177.584 0.145 0.000 1.158 101 A CA 1.641 53.463 52.037 -0.359 0.000 0.661 101 A CB -0.585 18.227 19.000 -0.315 0.000 0.801 101 A HN 1.032 nan 8.150 nan 0.000 0.452 102 A N -1.011 121.832 122.820 0.039 0.000 2.218 102 A HA 0.489 4.810 4.320 0.001 0.000 0.209 102 A C 0.821 178.357 177.584 -0.081 0.000 1.168 102 A CA -0.095 51.842 52.037 -0.167 0.000 0.804 102 A CB -0.188 18.542 19.000 -0.449 0.000 0.834 102 A HN 0.414 nan 8.150 nan 0.000 0.482 103 L N 0.162 121.384 121.223 -0.003 0.000 2.399 103 L HA 0.337 4.678 4.340 0.001 0.000 0.265 103 L C -0.609 176.294 176.870 0.054 0.000 1.089 103 L CA -1.086 53.763 54.840 0.015 0.000 0.802 103 L CB 0.674 42.762 42.059 0.048 0.000 1.180 103 L HN 0.057 nan 8.230 nan 0.000 0.454 104 D N 0.495 120.913 120.400 0.030 0.000 2.341 104 D HA 0.044 4.685 4.640 0.001 0.000 0.245 104 D C 0.884 177.217 176.300 0.055 0.000 1.106 104 D CA -0.135 53.888 54.000 0.038 0.000 0.905 104 D CB 0.705 41.507 40.800 0.002 0.000 1.202 104 D HN 0.348 nan 8.370 nan 0.000 0.426 105 N N 0.004 118.748 118.700 0.073 0.000 2.192 105 N HA -0.140 4.600 4.740 0.001 0.000 0.188 105 N C 1.306 176.854 175.510 0.063 0.000 1.013 105 N CA 1.298 54.409 53.050 0.102 0.000 0.863 105 N CB -0.055 38.491 38.487 0.098 0.000 0.990 105 N HN 0.552 nan 8.380 nan 0.000 0.430 106 T N -2.697 111.810 114.554 -0.079 0.000 3.122 106 T HA 0.131 4.481 4.350 0.001 0.000 0.250 106 T C 0.105 174.599 174.700 -0.343 0.000 1.067 106 T CA -0.493 61.358 62.100 -0.415 0.000 0.966 106 T CB 0.125 68.759 68.868 -0.389 0.000 1.002 106 T HN -0.153 nan 8.240 nan 0.000 0.542 107 D N 2.003 122.338 120.400 -0.109 0.000 2.424 107 D HA 0.235 4.876 4.640 0.001 0.000 0.244 107 D C -0.129 176.179 176.300 0.014 0.000 1.134 107 D CA -0.356 53.617 54.000 -0.045 0.000 0.881 107 D CB 1.017 41.816 40.800 -0.001 0.000 1.191 107 D HN 0.203 nan 8.370 nan 0.000 0.445 108 L N 3.067 124.312 121.223 0.037 0.000 2.349 108 L HA 0.223 4.563 4.340 0.001 0.000 0.275 108 L C -0.778 176.152 176.870 0.100 0.000 1.115 108 L CA -0.241 54.650 54.840 0.084 0.000 0.820 108 L CB 1.318 43.443 42.059 0.111 0.000 1.135 108 L HN 0.085 nan 8.230 nan 0.000 0.445 109 V N 5.780 125.705 119.914 0.019 0.000 2.417 109 V HA 0.444 4.565 4.120 0.001 0.000 0.291 109 V C -0.533 175.413 176.094 -0.248 0.000 1.024 109 V CA -0.420 61.890 62.300 0.017 0.000 0.861 109 V CB 1.274 33.146 31.823 0.081 0.000 0.985 109 V HN 0.502 nan 8.190 nan 0.000 0.436 110 F N 2.456 122.364 119.950 -0.070 0.000 2.469 110 F HA 0.845 5.373 4.527 0.001 0.000 0.332 110 F C 0.781 176.601 175.800 0.035 0.000 1.103 110 F CA -0.287 57.664 58.000 -0.081 0.000 0.979 110 F CB 2.187 41.191 39.000 0.007 0.000 1.137 110 F HN 0.619 nan 8.300 nan 0.000 0.463 111 G N 0.155 109.016 108.800 0.101 0.000 3.105 111 G HA2 0.645 4.606 3.960 0.001 0.000 0.277 111 G HA3 0.645 4.606 3.960 0.001 0.000 0.277 111 G C -0.417 174.598 174.900 0.191 0.000 1.375 111 G CA -0.195 45.017 45.100 0.186 0.000 0.962 111 G HN 0.784 nan 8.290 nan 0.000 0.541 112 A N -1.587 121.346 122.820 0.189 0.000 1.995 112 A HA 0.822 5.143 4.320 0.001 0.000 0.200 112 A C 0.843 178.472 177.584 0.076 0.000 1.566 112 A CA 1.451 53.596 52.037 0.180 0.000 0.895 112 A CB 0.184 19.336 19.000 0.254 0.000 1.046 112 A HN 2.227 nan 8.150 nan 0.000 0.523 113 A N -1.166 121.669 122.820 0.025 0.000 2.534 113 A HA 0.593 4.914 4.320 0.001 0.000 0.300 113 A C 0.384 177.904 177.584 -0.107 0.000 1.054 113 A CA 0.190 52.178 52.037 -0.082 0.000 0.858 113 A CB 0.470 19.456 19.000 -0.022 0.000 1.333 113 A HN 0.586 nan 8.150 nan 0.000 0.391 114 R N 1.169 121.570 120.500 -0.165 0.000 2.966 114 R HA -0.244 4.097 4.340 0.001 0.000 0.140 114 R C 0.372 176.647 176.300 -0.041 0.000 0.857 114 R CA 1.345 57.369 56.100 -0.126 0.000 1.505 114 R CB -1.256 28.922 30.300 -0.204 0.000 0.659 114 R HN 1.127 nan 8.270 nan 0.000 0.664 115 E N -0.937 119.100 120.200 -0.272 0.000 3.426 115 E HA -0.321 4.030 4.350 0.001 0.000 0.291 115 E C 0.924 177.371 176.600 -0.255 0.000 0.898 115 E CA 1.322 57.480 56.400 -0.404 0.000 0.970 115 E CB -1.603 28.130 29.700 0.056 0.000 1.489 115 E HN 0.690 nan 8.360 nan 0.000 0.461 116 A N 0.561 123.279 122.820 -0.171 0.000 1.978 116 A HA -0.014 4.306 4.320 0.001 0.000 0.220 116 A C 2.466 179.991 177.584 -0.098 0.000 1.170 116 A CA 2.128 54.123 52.037 -0.068 0.000 0.636 116 A CB -0.840 18.097 19.000 -0.105 0.000 0.810 116 A HN 0.431 nan 8.150 nan 0.000 0.448 117 G N -0.692 108.021 108.800 -0.145 0.000 2.448 117 G HA2 -0.058 3.903 3.960 0.001 0.000 0.219 117 G HA3 -0.058 3.903 3.960 0.001 0.000 0.219 117 G C 1.420 176.360 174.900 0.067 0.000 1.127 117 G CA 1.127 46.219 45.100 -0.012 0.000 0.766 117 G HN 0.331 nan 8.290 nan 0.000 0.552 118 V N 0.720 120.643 119.914 0.015 0.000 2.307 118 V HA -0.103 4.018 4.120 0.001 0.000 0.245 118 V C 2.853 178.982 176.094 0.058 0.000 1.045 118 V CA 1.303 63.662 62.300 0.098 0.000 1.024 118 V CB -0.427 31.499 31.823 0.171 0.000 0.651 118 V HN 0.337 nan 8.190 nan 0.000 0.449 119 L N -1.199 119.917 121.223 -0.178 0.000 2.046 119 L HA -0.220 4.121 4.340 0.001 0.000 0.208 119 L C 2.516 179.423 176.870 0.061 0.000 1.077 119 L CA 1.785 56.449 54.840 -0.294 0.000 0.747 119 L CB -0.431 41.180 42.059 -0.746 0.000 0.896 119 L HN 0.359 nan 8.230 nan 0.000 0.432 120 M N -0.981 118.765 119.600 0.243 0.000 2.108 120 M HA -0.303 4.178 4.480 0.001 0.000 0.261 120 M C 2.177 178.579 176.300 0.169 0.000 1.066 120 M CA 1.918 57.378 55.300 0.266 0.000 1.107 120 M CB -0.601 32.106 32.600 0.179 0.000 1.356 120 M HN 0.192 nan 8.290 nan 0.000 0.406 121 Y N 0.382 120.725 120.300 0.072 0.000 2.224 121 Y HA -0.121 4.430 4.550 0.001 0.000 0.289 121 Y C 1.636 177.574 175.900 0.063 0.000 1.146 121 Y CA 1.749 59.887 58.100 0.063 0.000 1.182 121 Y CB -0.107 38.391 38.460 0.063 0.000 0.983 121 Y HN 0.189 nan 8.280 nan 0.000 0.524 122 R N 0.908 121.464 120.500 0.094 0.000 2.328 122 R HA -0.041 4.299 4.340 0.001 0.000 0.206 122 R C -0.456 175.842 176.300 -0.004 0.000 0.990 122 R CA 0.861 56.981 56.100 0.034 0.000 1.085 122 R CB -0.317 30.042 30.300 0.097 0.000 0.998 122 R HN 0.353 nan 8.270 nan 0.000 0.484 123 D N -0.861 119.532 120.400 -0.013 0.000 2.907 123 D HA -0.242 4.399 4.640 0.001 0.000 0.226 123 D C -0.753 175.557 176.300 0.018 0.000 1.141 123 D CA 0.871 54.869 54.000 -0.004 0.000 0.779 123 D CB -1.568 39.208 40.800 -0.040 0.000 1.095 123 D HN 0.292 nan 8.370 nan 0.000 0.430 124 Y N 1.028 121.234 120.300 -0.156 0.000 2.632 124 Y HA 0.270 4.821 4.550 0.001 0.000 0.329 124 Y C -1.819 173.924 175.900 -0.261 0.000 1.174 124 Y CA -1.474 56.430 58.100 -0.326 0.000 1.469 124 Y CB 0.512 38.569 38.460 -0.673 0.000 1.242 124 Y HN -0.119 nan 8.280 nan 0.000 0.540 125 P HA 0.013 nan 4.420 nan 0.000 0.268 125 P C 0.726 177.855 177.300 -0.284 0.000 1.205 125 P CA 0.248 63.137 63.100 -0.352 0.000 0.771 125 P CB 0.718 32.187 31.700 -0.385 0.000 0.858 126 L N 1.956 123.177 121.223 -0.003 0.000 2.081 126 L HA -0.241 4.100 4.340 0.001 0.000 0.212 126 L C 2.298 179.199 176.870 0.053 0.000 1.080 126 L CA 1.733 56.661 54.840 0.147 0.000 0.754 126 L CB -0.686 41.432 42.059 0.099 0.000 0.893 126 L HN 0.542 nan 8.230 nan 0.000 0.433 127 E N 0.676 120.839 120.200 -0.062 0.000 2.160 127 E HA -0.238 4.113 4.350 0.001 0.000 0.195 127 E C 2.216 178.752 176.600 -0.106 0.000 0.991 127 E CA 1.185 57.539 56.400 -0.077 0.000 0.810 127 E CB 0.007 29.644 29.700 -0.105 0.000 0.742 127 E HN 0.546 nan 8.360 nan 0.000 0.466 128 L N -0.529 120.519 121.223 -0.292 0.000 2.202 128 L HA -0.019 4.321 4.340 0.001 0.000 0.205 128 L C 2.230 179.021 176.870 -0.132 0.000 1.083 128 L CA 0.261 54.875 54.840 -0.376 0.000 0.790 128 L CB -0.347 41.165 42.059 -0.911 0.000 0.942 128 L HN 0.128 nan 8.230 nan 0.000 0.452 129 F N 0.405 120.279 119.950 -0.127 0.000 2.126 129 F HA -0.251 4.277 4.527 0.001 0.000 0.299 129 F C 2.549 178.483 175.800 0.223 0.000 1.096 129 F CA 1.626 59.634 58.000 0.013 0.000 1.255 129 F CB -0.525 38.420 39.000 -0.092 0.000 0.997 129 F HN 0.007 nan 8.300 nan 0.000 0.479 130 M N -0.999 118.811 119.600 0.350 0.000 2.419 130 M HA -0.009 4.472 4.480 0.001 0.000 0.264 130 M C 2.355 178.854 176.300 0.331 0.000 1.082 130 M CA 1.064 56.572 55.300 0.348 0.000 1.119 130 M CB -0.520 32.228 32.600 0.246 0.000 1.398 130 M HN 0.150 nan 8.290 nan 0.000 0.453 131 A N 0.036 122.977 122.820 0.200 0.000 1.930 131 A HA -0.174 4.147 4.320 0.001 0.000 0.217 131 A C 2.184 179.898 177.584 0.216 0.000 1.175 131 A CA 1.336 53.467 52.037 0.157 0.000 0.627 131 A CB -0.581 18.459 19.000 0.067 0.000 0.815 131 A HN 0.421 nan 8.150 nan 0.000 0.443 132 Q N -0.299 119.671 119.800 0.283 0.000 2.079 132 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 132 Q C 2.224 178.380 176.000 0.260 0.000 0.974 132 Q CA 1.898 57.881 55.803 0.299 0.000 0.840 132 Q CB -0.515 28.500 28.738 0.461 0.000 0.898 132 Q HN 0.678 nan 8.270 nan 0.000 0.430 133 C N -0.232 119.258 119.300 0.315 0.000 2.435 133 C HA -0.117 4.344 4.460 0.001 0.000 0.279 133 C C 2.309 177.279 174.990 -0.034 0.000 1.321 133 C CA 0.360 59.482 59.018 0.173 0.000 1.752 133 C CB -1.230 26.633 27.740 0.206 0.000 1.959 133 C HN 0.498 nan 8.230 nan 0.000 0.500 134 Y N 0.386 120.734 120.300 0.080 0.000 2.523 134 Y HA 0.227 4.777 4.550 0.001 0.000 0.279 134 Y C 2.013 177.912 175.900 -0.002 0.000 1.139 134 Y CA 0.877 58.979 58.100 0.005 0.000 1.296 134 Y CB -0.473 37.948 38.460 -0.065 0.000 1.045 134 Y HN 0.366 nan 8.280 nan 0.000 0.538 135 G N 1.933 110.817 108.800 0.140 0.000 2.323 135 G HA2 -0.359 3.602 3.960 0.001 0.000 0.292 135 G HA3 -0.359 3.602 3.960 0.001 0.000 0.292 135 G C -0.151 174.789 174.900 0.066 0.000 1.040 135 G CA 0.435 45.592 45.100 0.095 0.000 0.942 135 G HN 0.538 nan 8.290 nan 0.000 0.506 136 N N -0.705 118.041 118.700 0.077 0.000 2.476 136 N HA 0.550 5.291 4.740 0.001 0.000 0.287 136 N C 1.821 177.341 175.510 0.017 0.000 1.262 136 N CA -0.658 52.400 53.050 0.014 0.000 0.980 136 N CB 0.230 38.707 38.487 -0.016 0.000 1.163 136 N HN 0.592 nan 8.380 nan 0.000 0.592 137 I N -3.836 116.733 120.570 -0.003 0.000 2.756 137 I HA -0.021 4.150 4.170 0.001 0.000 0.262 137 I C 0.875 177.000 176.117 0.013 0.000 1.225 137 I CA 0.885 62.193 61.300 0.013 0.000 1.472 137 I CB -0.319 37.685 38.000 0.007 0.000 1.094 137 I HN 0.291 nan 8.210 nan 0.000 0.454 138 S N -0.012 115.690 115.700 0.003 0.000 2.527 138 S HA -0.015 4.456 4.470 0.001 0.000 0.222 138 S C 0.589 175.198 174.600 0.015 0.000 0.985 138 S CA 0.090 58.288 58.200 -0.004 0.000 0.921 138 S CB -0.574 62.610 63.200 -0.028 0.000 0.772 138 S HN 0.525 nan 8.310 nan 0.000 0.529 139 D N 1.418 121.844 120.400 0.043 0.000 2.371 139 D HA 0.102 4.743 4.640 0.001 0.000 0.256 139 D C 0.872 177.213 176.300 0.068 0.000 1.193 139 D CA 0.072 54.116 54.000 0.074 0.000 0.881 139 D CB 0.436 41.295 40.800 0.098 0.000 1.143 139 D HN 0.094 nan 8.370 nan 0.000 0.473 140 L N 3.102 124.369 121.223 0.074 0.000 2.465 140 L HA 0.091 4.432 4.340 0.001 0.000 0.224 140 L C 2.179 179.092 176.870 0.071 0.000 1.145 140 L CA 0.617 55.495 54.840 0.064 0.000 0.834 140 L CB -0.011 42.085 42.059 0.061 0.000 0.944 140 L HN 0.546 nan 8.230 nan 0.000 0.451 141 G N -0.577 108.277 108.800 0.090 0.000 2.848 141 G HA2 -0.094 3.867 3.960 0.001 0.000 0.208 141 G HA3 -0.094 3.867 3.960 0.001 0.000 0.208 141 G C 0.879 175.819 174.900 0.066 0.000 1.152 141 G CA -0.166 44.982 45.100 0.080 0.000 0.789 141 G HN 0.384 nan 8.290 nan 0.000 0.531 142 K N -1.557 118.884 120.400 0.068 0.000 3.160 142 K HA -0.207 4.113 4.320 0.001 0.000 0.280 142 K C 1.328 177.971 176.600 0.071 0.000 1.154 142 K CA 0.354 56.680 56.287 0.066 0.000 0.822 142 K CB -1.733 30.802 32.500 0.059 0.000 1.239 142 K HN 1.056 nan 8.250 nan 0.000 0.489 143 G N 0.109 108.954 108.800 0.074 0.000 2.168 143 G HA2 -0.384 3.577 3.960 0.001 0.000 0.257 143 G HA3 -0.384 3.577 3.960 0.001 0.000 0.257 143 G C 0.702 175.634 174.900 0.054 0.000 0.997 143 G CA 0.888 46.032 45.100 0.074 0.000 0.708 143 G HN 0.499 nan 8.290 nan 0.000 0.520 144 R N -0.682 119.839 120.500 0.035 0.000 2.173 144 R HA 0.144 4.485 4.340 0.001 0.000 0.208 144 R C 1.400 177.684 176.300 -0.026 0.000 1.035 144 R CA 0.701 56.803 56.100 0.003 0.000 1.004 144 R CB 0.108 30.405 30.300 -0.005 0.000 0.917 144 R HN 0.524 nan 8.270 nan 0.000 0.462 145 Q N 0.333 120.119 119.800 -0.023 0.000 2.215 145 Q HA 0.258 4.599 4.340 0.001 0.000 0.256 145 Q C -0.298 175.638 176.000 -0.107 0.000 0.972 145 Q CA -0.638 55.111 55.803 -0.091 0.000 0.889 145 Q CB 1.898 30.589 28.738 -0.079 0.000 1.281 145 Q HN 0.071 nan 8.270 nan 0.000 0.456 146 M N 2.317 121.776 119.600 -0.236 0.000 2.234 146 M HA -0.010 4.471 4.480 0.001 0.000 0.326 146 M C -2.102 174.172 176.300 -0.042 0.000 1.077 146 M CA -0.891 54.278 55.300 -0.219 0.000 1.052 146 M CB 0.012 32.332 32.600 -0.467 0.000 1.607 146 M HN 0.214 nan 8.290 nan 0.000 0.445 147 P HA -0.057 nan 4.420 nan 0.000 0.267 147 P C 0.092 177.562 177.300 0.283 0.000 1.201 147 P CA 0.331 63.556 63.100 0.209 0.000 0.775 147 P CB 0.328 32.192 31.700 0.274 0.000 0.854 148 V N -0.730 119.146 119.914 -0.062 0.000 3.129 148 V HA -0.246 3.874 4.120 0.001 0.000 0.179 148 V C -0.366 175.221 176.094 -0.844 0.000 0.447 148 V CA 1.253 63.123 62.300 -0.716 0.000 1.137 148 V CB -3.077 28.495 31.823 -0.417 0.000 1.301 148 V HN 0.754 nan 8.190 nan 0.000 1.146 149 H N 0.602 119.354 119.070 -0.529 0.000 2.565 149 H HA 0.457 5.014 4.556 0.001 0.000 0.231 149 H C -0.041 175.226 175.328 -0.102 0.000 1.692 149 H CA -0.133 55.777 56.048 -0.229 0.000 1.269 149 H CB 0.085 29.788 29.762 -0.099 0.000 1.615 149 H HN 0.639 nan 8.280 nan 0.000 0.554 150 Y N 0.703 121.116 120.300 0.187 0.000 2.314 150 Y HA 0.431 4.982 4.550 0.001 0.000 0.334 150 Y C 1.234 177.236 175.900 0.169 0.000 1.266 150 Y CA -0.458 57.714 58.100 0.120 0.000 1.391 150 Y CB 1.234 39.678 38.460 -0.026 0.000 1.306 150 Y HN 0.508 nan 8.280 nan 0.000 0.558 151 G N -0.727 108.217 108.800 0.239 0.000 2.720 151 G HA2 0.480 4.441 3.960 0.001 0.000 0.295 151 G HA3 0.480 4.441 3.960 0.001 0.000 0.295 151 G C -2.218 172.698 174.900 0.027 0.000 1.437 151 G CA -0.704 44.522 45.100 0.209 0.000 0.886 151 G HN 0.824 nan 8.290 nan 0.000 0.509 152 C N 2.595 121.914 119.300 0.031 0.000 2.727 152 C HA 0.576 5.036 4.460 0.001 0.000 0.369 152 C C 1.201 176.175 174.990 -0.026 0.000 1.067 152 C CA -0.728 58.274 59.018 -0.027 0.000 1.273 152 C CB 0.883 28.519 27.740 -0.174 0.000 1.778 152 C HN 1.025 nan 8.230 nan 0.000 0.467 153 K N 2.689 123.065 120.400 -0.040 0.000 2.103 153 K HA -0.096 4.225 4.320 0.001 0.000 0.204 153 K C 1.752 178.215 176.600 -0.227 0.000 1.052 153 K CA 1.847 58.075 56.287 -0.098 0.000 0.945 153 K CB -0.029 32.439 32.500 -0.054 0.000 0.722 153 K HN 0.877 nan 8.250 nan 0.000 0.443 154 E N 0.533 120.640 120.200 -0.156 0.000 2.204 154 E HA -0.166 4.184 4.350 0.001 0.000 0.195 154 E C 1.009 177.452 176.600 -0.262 0.000 0.990 154 E CA 0.959 57.249 56.400 -0.184 0.000 0.821 154 E CB 0.243 29.905 29.700 -0.063 0.000 0.750 154 E HN 0.237 nan 8.360 nan 0.000 0.477 155 R N -0.580 119.814 120.500 -0.177 0.000 2.546 155 R HA 0.130 4.471 4.340 0.001 0.000 0.320 155 R C -0.510 175.828 176.300 0.063 0.000 1.021 155 R CA -0.080 56.000 56.100 -0.033 0.000 1.088 155 R CB 0.367 30.672 30.300 0.009 0.000 1.278 155 R HN 0.222 nan 8.270 nan 0.000 0.557 156 H N -0.598 118.510 119.070 0.064 0.000 2.756 156 H HA -0.231 4.326 4.556 0.001 0.000 0.315 156 H C -1.097 174.268 175.328 0.061 0.000 1.210 156 H CA 0.931 57.003 56.048 0.041 0.000 1.150 156 H CB -1.728 28.061 29.762 0.046 0.000 1.463 156 H HN 0.238 nan 8.280 nan 0.000 0.427 157 F N 0.715 120.617 119.950 -0.081 0.000 2.646 157 F HA 0.392 4.920 4.527 0.001 0.000 0.364 157 F C -0.285 175.412 175.800 -0.171 0.000 1.137 157 F CA -0.727 57.206 58.000 -0.111 0.000 1.085 157 F CB 0.775 39.694 39.000 -0.136 0.000 1.331 157 F HN -0.088 nan 8.300 nan 0.000 0.472 158 V N 4.313 123.931 119.914 -0.493 0.000 2.673 158 V HA 0.020 4.141 4.120 0.001 0.000 0.303 158 V C 0.780 176.716 176.094 -0.263 0.000 1.046 158 V CA 0.065 62.096 62.300 -0.449 0.000 1.126 158 V CB 0.705 31.977 31.823 -0.918 0.000 0.934 158 V HN 0.763 nan 8.190 nan 0.000 0.487 159 T N 6.805 121.318 114.554 -0.069 0.000 2.905 159 T HA 0.072 4.423 4.350 0.001 0.000 0.299 159 T C 0.258 174.981 174.700 0.039 0.000 1.024 159 T CA -0.024 62.105 62.100 0.050 0.000 1.151 159 T CB -0.200 68.701 68.868 0.055 0.000 0.987 159 T HN 0.279 nan 8.240 nan 0.000 0.535 160 I N 3.551 124.183 120.570 0.104 0.000 2.575 160 I HA 0.226 4.397 4.170 0.001 0.000 0.285 160 I C 1.007 177.218 176.117 0.157 0.000 1.085 160 I CA -0.040 61.315 61.300 0.093 0.000 1.403 160 I CB 0.817 38.857 38.000 0.066 0.000 1.409 160 I HN 0.747 nan 8.210 nan 0.000 0.557 161 S N 2.842 118.635 115.700 0.155 0.000 2.542 161 S HA 0.423 4.894 4.470 0.001 0.000 0.293 161 S C 0.714 175.433 174.600 0.198 0.000 1.089 161 S CA -0.640 57.665 58.200 0.175 0.000 0.961 161 S CB 1.818 65.074 63.200 0.092 0.000 1.062 161 S HN 0.517 nan 8.310 nan 0.000 0.483 162 S N 1.431 117.245 115.700 0.190 0.000 2.370 162 S HA 0.027 4.498 4.470 0.001 0.000 0.226 162 S C -1.791 172.865 174.600 0.093 0.000 1.033 162 S CA 0.789 59.087 58.200 0.164 0.000 1.011 162 S CB -1.746 61.482 63.200 0.046 0.000 0.852 162 S HN 0.686 nan 8.310 nan 0.000 0.457 163 P HA 0.155 nan 4.420 nan 0.000 0.262 163 P C -0.551 176.779 177.300 0.050 0.000 1.199 163 P CA 0.142 63.264 63.100 0.037 0.000 0.763 163 P CB 0.163 31.873 31.700 0.017 0.000 0.790 164 L N 2.759 124.012 121.223 0.050 0.000 2.456 164 L HA 0.172 4.513 4.340 0.001 0.000 0.272 164 L C 1.419 178.306 176.870 0.029 0.000 1.189 164 L CA 0.525 55.403 54.840 0.064 0.000 0.846 164 L CB -0.141 41.960 42.059 0.069 0.000 1.111 164 L HN 0.634 nan 8.230 nan 0.000 0.475 165 A N 0.967 123.811 122.820 0.039 0.000 3.661 165 A HA -0.267 4.053 4.320 0.001 0.000 0.269 165 A C 1.669 179.215 177.584 -0.062 0.000 1.056 165 A CA 1.565 53.578 52.037 -0.041 0.000 1.159 165 A CB -2.363 16.565 19.000 -0.121 0.000 1.105 165 A HN 0.912 nan 8.150 nan 0.000 0.907 166 T N -0.732 113.810 114.554 -0.021 0.000 2.929 166 T HA -0.152 4.198 4.350 0.001 0.000 0.271 166 T C 1.732 176.416 174.700 -0.027 0.000 1.085 166 T CA 1.610 63.690 62.100 -0.034 0.000 1.125 166 T CB -0.410 68.456 68.868 -0.004 0.000 0.874 166 T HN 1.088 nan 8.240 nan 0.000 0.494 167 Q N 1.301 121.116 119.800 0.026 0.000 2.436 167 Q HA 0.059 4.400 4.340 0.001 0.000 0.209 167 Q C 2.074 178.016 176.000 -0.097 0.000 0.965 167 Q CA 0.713 56.543 55.803 0.044 0.000 0.910 167 Q CB -0.698 28.175 28.738 0.225 0.000 0.980 167 Q HN 0.608 nan 8.270 nan 0.000 0.491 168 I N 2.279 122.794 120.570 -0.092 0.000 2.193 168 I HA -0.133 4.038 4.170 0.001 0.000 0.240 168 I C -0.380 175.662 176.117 -0.125 0.000 1.084 168 I CA 1.034 62.278 61.300 -0.092 0.000 1.365 168 I CB -1.524 36.329 38.000 -0.244 0.000 1.064 168 I HN 0.133 nan 8.210 nan 0.000 0.410 169 P HA -0.159 nan 4.420 nan 0.000 0.218 169 P C 1.400 178.558 177.300 -0.236 0.000 1.149 169 P CA 1.465 64.412 63.100 -0.255 0.000 0.817 169 P CB -0.055 31.424 31.700 -0.368 0.000 0.785 170 Q N 0.089 119.737 119.800 -0.253 0.000 2.050 170 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 170 Q C 2.481 178.137 176.000 -0.574 0.000 0.980 170 Q CA 1.793 57.422 55.803 -0.289 0.000 0.840 170 Q CB -0.796 27.827 28.738 -0.192 0.000 0.898 170 Q HN 0.175 nan 8.270 nan 0.000 0.424 171 A N 0.511 122.760 122.820 -0.952 0.000 1.917 171 A HA -0.183 4.138 4.320 0.001 0.000 0.219 171 A C 2.356 179.702 177.584 -0.397 0.000 1.182 171 A CA 1.612 52.988 52.037 -1.102 0.000 0.633 171 A CB -0.847 17.691 19.000 -0.770 0.000 0.819 171 A HN 0.230 nan 8.150 nan 0.000 0.448 172 V N -0.183 119.607 119.914 -0.206 0.000 2.343 172 V HA -0.197 3.924 4.120 0.001 0.000 0.247 172 V C 2.815 178.916 176.094 0.012 0.000 1.051 172 V CA 2.007 64.280 62.300 -0.045 0.000 1.036 172 V CB -1.478 30.383 31.823 0.064 0.000 0.654 172 V HN 0.626 nan 8.190 nan 0.000 0.451 173 G N -0.426 108.361 108.800 -0.022 0.000 2.418 173 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 173 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 173 G C 1.752 176.711 174.900 0.100 0.000 1.158 173 G CA 1.003 46.138 45.100 0.058 0.000 0.771 173 G HN 0.614 nan 8.290 nan 0.000 0.545 174 A N 1.008 123.856 122.820 0.047 0.000 1.972 174 A HA 0.315 4.636 4.320 0.001 0.000 0.219 174 A C 2.757 180.403 177.584 0.104 0.000 1.169 174 A CA 2.080 54.195 52.037 0.130 0.000 0.635 174 A CB -0.591 18.571 19.000 0.269 0.000 0.810 174 A HN 0.732 nan 8.150 nan 0.000 0.446 175 A N -1.659 121.196 122.820 0.057 0.000 1.930 175 A HA -0.059 4.261 4.320 0.001 0.000 0.217 175 A C 2.097 179.712 177.584 0.052 0.000 1.175 175 A CA 1.488 53.546 52.037 0.035 0.000 0.627 175 A CB -0.722 18.267 19.000 -0.017 0.000 0.815 175 A HN 0.671 nan 8.150 nan 0.000 0.443 176 Y N 0.618 120.922 120.300 0.007 0.000 2.181 176 Y HA -0.089 4.462 4.550 0.001 0.000 0.288 176 Y C 2.636 178.549 175.900 0.022 0.000 1.146 176 Y CA 1.273 59.384 58.100 0.018 0.000 1.164 176 Y CB -0.391 38.089 38.460 0.033 0.000 0.982 176 Y HN 0.309 nan 8.280 nan 0.000 0.515 177 A N 0.264 123.163 122.820 0.133 0.000 1.933 177 A HA -0.108 4.213 4.320 0.001 0.000 0.218 177 A C 2.394 179.969 177.584 -0.015 0.000 1.175 177 A CA 1.756 53.837 52.037 0.072 0.000 0.628 177 A CB -1.435 17.635 19.000 0.117 0.000 0.814 177 A HN 0.577 nan 8.150 nan 0.000 0.444 178 A N -0.078 122.738 122.820 -0.006 0.000 1.902 178 A HA -0.170 4.151 4.320 0.001 0.000 0.217 178 A C 2.121 179.662 177.584 -0.071 0.000 1.181 178 A CA 2.011 54.035 52.037 -0.022 0.000 0.623 178 A CB -0.476 18.522 19.000 -0.003 0.000 0.818 178 A HN 0.573 nan 8.150 nan 0.000 0.443 179 K N -0.396 119.927 120.400 -0.128 0.000 2.032 179 K HA -0.175 4.146 4.320 0.001 0.000 0.209 179 K C 2.250 178.739 176.600 -0.185 0.000 1.048 179 K CA 1.538 57.721 56.287 -0.172 0.000 0.927 179 K CB -0.198 32.147 32.500 -0.258 0.000 0.712 179 K HN 0.415 nan 8.250 nan 0.000 0.441 180 R N -0.340 120.017 120.500 -0.239 0.000 2.115 180 R HA -0.055 4.286 4.340 0.001 0.000 0.230 180 R C 2.145 178.395 176.300 -0.083 0.000 1.111 180 R CA 1.091 57.089 56.100 -0.170 0.000 0.976 180 R CB -0.190 30.021 30.300 -0.148 0.000 0.870 180 R HN 0.243 nan 8.270 nan 0.000 0.445 181 A N 0.854 123.636 122.820 -0.062 0.000 2.206 181 A HA -0.050 4.270 4.320 0.001 0.000 0.211 181 A C 0.225 177.791 177.584 -0.031 0.000 1.158 181 A CA 0.403 52.423 52.037 -0.029 0.000 0.761 181 A CB -0.415 18.578 19.000 -0.012 0.000 0.801 181 A HN 0.547 nan 8.150 nan 0.000 0.473 182 N N -2.242 116.431 118.700 -0.045 0.000 2.735 182 N HA -0.249 4.492 4.740 0.001 0.000 0.248 182 N C 0.817 176.310 175.510 -0.030 0.000 1.083 182 N CA 0.343 53.370 53.050 -0.038 0.000 0.703 182 N CB -1.104 37.365 38.487 -0.029 0.000 1.005 182 N HN 0.613 nan 8.380 nan 0.000 0.550 183 A N 0.827 123.628 122.820 -0.031 0.000 1.978 183 A HA -0.167 4.153 4.320 0.001 0.000 0.220 183 A C 1.221 178.788 177.584 -0.029 0.000 1.170 183 A CA 1.455 53.476 52.037 -0.026 0.000 0.636 183 A CB -0.089 18.897 19.000 -0.025 0.000 0.810 183 A HN 0.607 nan 8.150 nan 0.000 0.448 184 N N -1.098 117.583 118.700 -0.031 0.000 2.716 184 N HA -0.172 4.568 4.740 0.001 0.000 0.250 184 N C -0.021 175.467 175.510 -0.036 0.000 1.033 184 N CA 1.511 54.542 53.050 -0.031 0.000 0.727 184 N CB -0.938 37.533 38.487 -0.026 0.000 0.950 184 N HN 0.803 nan 8.380 nan 0.000 0.541 185 R N -0.614 119.864 120.500 -0.037 0.000 2.750 185 R HA 0.679 5.019 4.340 0.001 0.000 0.281 185 R C -0.799 175.480 176.300 -0.036 0.000 0.972 185 R CA -0.666 55.410 56.100 -0.041 0.000 0.912 185 R CB 2.126 32.400 30.300 -0.043 0.000 1.187 185 R HN -0.021 nan 8.270 nan 0.000 0.464 186 V N 3.303 123.195 119.914 -0.036 0.000 2.975 186 V HA 0.552 4.673 4.120 0.001 0.000 0.318 186 V C -0.781 175.304 176.094 -0.015 0.000 1.077 186 V CA -0.595 61.684 62.300 -0.037 0.000 1.000 186 V CB 2.185 33.976 31.823 -0.055 0.000 1.066 186 V HN 0.519 nan 8.190 nan 0.000 0.452 187 V N 5.307 125.209 119.914 -0.019 0.000 2.513 187 V HA 0.529 4.650 4.120 0.001 0.000 0.299 187 V C -0.193 175.880 176.094 -0.036 0.000 1.035 187 V CA -0.507 61.808 62.300 0.025 0.000 0.889 187 V CB 1.664 33.514 31.823 0.045 0.000 0.988 187 V HN 0.716 nan 8.190 nan 0.000 0.440 188 I N 3.898 124.469 120.570 0.001 0.000 2.493 188 I HA 0.659 4.830 4.170 0.001 0.000 0.298 188 I C -0.896 175.202 176.117 -0.032 0.000 0.998 188 I CA -0.275 60.961 61.300 -0.106 0.000 1.137 188 I CB 1.481 39.360 38.000 -0.203 0.000 1.310 188 I HN 0.772 nan 8.210 nan 0.000 0.445 189 C N 7.536 126.799 119.300 -0.062 0.000 2.383 189 C HA 0.550 5.011 4.460 0.001 0.000 0.330 189 C C -0.983 174.174 174.990 0.279 0.000 1.168 189 C CA -0.443 58.683 59.018 0.180 0.000 1.374 189 C CB -0.218 27.662 27.740 0.234 0.000 2.014 189 C HN 0.723 nan 8.230 nan 0.000 0.439 190 Y N 5.643 126.162 120.300 0.366 0.000 2.310 190 Y HA 0.727 5.277 4.550 0.001 0.000 0.326 190 Y C 0.307 176.458 175.900 0.419 0.000 1.151 190 Y CA -0.188 58.095 58.100 0.306 0.000 1.195 190 Y CB 0.857 39.447 38.460 0.217 0.000 1.210 190 Y HN 0.706 nan 8.280 nan 0.000 0.483 191 F N -1.272 118.931 119.950 0.423 0.000 2.693 191 F HA 0.794 5.322 4.527 0.001 0.000 0.309 191 F C -0.237 175.719 175.800 0.261 0.000 1.129 191 F CA -1.826 56.344 58.000 0.283 0.000 0.948 191 F CB 0.490 39.611 39.000 0.201 0.000 1.315 191 F HN 0.602 nan 8.300 nan 0.000 0.447 192 G N 0.281 109.275 108.800 0.323 0.000 2.580 192 G HA2 0.407 4.368 3.960 0.001 0.000 0.278 192 G HA3 0.407 4.368 3.960 0.001 0.000 0.278 192 G C 0.403 175.476 174.900 0.289 0.000 1.212 192 G CA -0.059 45.181 45.100 0.233 0.000 0.939 192 G HN 0.932 nan 8.290 nan 0.000 0.513 193 E N -0.070 120.262 120.200 0.221 0.000 2.208 193 E HA -0.026 4.325 4.350 0.001 0.000 0.193 193 E C 2.057 178.805 176.600 0.247 0.000 0.988 193 E CA 1.265 57.814 56.400 0.247 0.000 0.828 193 E CB -0.853 29.001 29.700 0.258 0.000 0.763 193 E HN 0.474 nan 8.360 nan 0.000 0.478 194 G N 1.526 110.447 108.800 0.202 0.000 2.414 194 G HA2 -0.157 3.804 3.960 0.001 0.000 0.215 194 G HA3 -0.157 3.804 3.960 0.001 0.000 0.215 194 G C 1.830 176.810 174.900 0.134 0.000 1.188 194 G CA 1.531 46.721 45.100 0.149 0.000 0.783 194 G HN 0.485 nan 8.290 nan 0.000 0.537 195 A N 1.093 124.013 122.820 0.167 0.000 2.024 195 A HA 0.238 4.559 4.320 0.001 0.000 0.220 195 A C 2.671 180.281 177.584 0.045 0.000 1.164 195 A CA 2.076 54.188 52.037 0.124 0.000 0.643 195 A CB -0.583 18.536 19.000 0.197 0.000 0.806 195 A HN 0.830 nan 8.150 nan 0.000 0.451 196 A N -0.861 122.029 122.820 0.117 0.000 2.172 196 A HA 0.043 4.364 4.320 0.001 0.000 0.216 196 A C 2.175 179.701 177.584 -0.098 0.000 1.154 196 A CA 1.531 53.541 52.037 -0.045 0.000 0.701 196 A CB -0.528 18.559 19.000 0.145 0.000 0.789 196 A HN 0.403 nan 8.150 nan 0.000 0.465 197 S N 0.108 115.801 115.700 -0.011 0.000 2.522 197 S HA 0.013 4.484 4.470 0.001 0.000 0.227 197 S C 0.670 175.229 174.600 -0.068 0.000 0.986 197 S CA 0.099 58.285 58.200 -0.023 0.000 0.929 197 S CB -0.075 63.140 63.200 0.024 0.000 0.769 197 S HN 0.567 nan 8.310 nan 0.000 0.529 198 E N 0.491 120.637 120.200 -0.090 0.000 2.390 198 E HA 0.158 4.509 4.350 0.001 0.000 0.261 198 E C 1.415 177.939 176.600 -0.127 0.000 1.076 198 E CA 0.030 56.373 56.400 -0.094 0.000 0.905 198 E CB 0.647 30.291 29.700 -0.094 0.000 0.984 198 E HN 0.272 nan 8.360 nan 0.000 0.427 199 G N 2.400 111.143 108.800 -0.095 0.000 2.442 199 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 199 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 199 G C 0.920 175.755 174.900 -0.109 0.000 1.141 199 G CA 0.545 45.599 45.100 -0.076 0.000 0.763 199 G HN 0.406 nan 8.290 nan 0.000 0.554 200 D N 0.728 121.036 120.400 -0.154 0.000 2.263 200 D HA 0.025 4.666 4.640 0.001 0.000 0.208 200 D C 2.699 178.803 176.300 -0.326 0.000 0.971 200 D CA 0.943 54.815 54.000 -0.214 0.000 0.867 200 D CB -0.226 40.462 40.800 -0.186 0.000 0.929 200 D HN 0.331 nan 8.370 nan 0.000 0.492 201 A N 0.152 122.730 122.820 -0.403 0.000 1.898 201 A HA -0.219 4.102 4.320 0.001 0.000 0.216 201 A C 2.036 179.149 177.584 -0.785 0.000 1.181 201 A CA 1.755 53.356 52.037 -0.726 0.000 0.620 201 A CB -0.817 17.691 19.000 -0.819 0.000 0.819 201 A HN 0.312 nan 8.150 nan 0.000 0.442 202 H N 0.135 118.874 119.070 -0.552 0.000 2.387 202 H HA 0.034 4.591 4.556 0.001 0.000 0.299 202 H C 2.107 177.291 175.328 -0.239 0.000 1.090 202 H CA 1.773 57.616 56.048 -0.342 0.000 1.332 202 H CB -0.257 29.442 29.762 -0.105 0.000 1.386 202 H HN 0.384 nan 8.280 nan 0.000 0.516 203 A N -0.008 122.657 122.820 -0.259 0.000 1.858 203 A HA -0.080 4.241 4.320 0.001 0.000 0.216 203 A C 2.736 180.109 177.584 -0.352 0.000 1.190 203 A CA 1.656 53.496 52.037 -0.327 0.000 0.617 203 A CB -1.458 17.301 19.000 -0.401 0.000 0.827 203 A HN 0.603 nan 8.150 nan 0.000 0.443 204 G N -1.390 107.194 108.800 -0.360 0.000 2.418 204 G HA2 -0.118 3.843 3.960 0.001 0.000 0.217 204 G HA3 -0.118 3.843 3.960 0.001 0.000 0.217 204 G C 1.351 176.237 174.900 -0.023 0.000 1.158 204 G CA 1.058 46.051 45.100 -0.178 0.000 0.771 204 G HN 0.333 nan 8.290 nan 0.000 0.545 205 F N 1.436 120.993 119.950 -0.655 0.000 2.102 205 F HA -0.058 4.470 4.527 0.001 0.000 0.298 205 F C 2.495 178.025 175.800 -0.450 0.000 1.105 205 F CA 1.075 58.557 58.000 -0.863 0.000 1.239 205 F CB -0.992 37.086 39.000 -1.537 0.000 0.991 205 F HN 0.163 nan 8.300 nan 0.000 0.474 206 N N -0.122 118.475 118.700 -0.172 0.000 2.142 206 N HA -0.186 4.555 4.740 0.001 0.000 0.186 206 N C 1.796 177.416 175.510 0.184 0.000 1.023 206 N CA 1.207 54.310 53.050 0.088 0.000 0.852 206 N CB -0.513 38.022 38.487 0.081 0.000 0.998 206 N HN 0.023 nan 8.380 nan 0.000 0.424 207 F N 0.938 120.852 119.950 -0.060 0.000 2.171 207 F HA 0.051 4.579 4.527 0.001 0.000 0.300 207 F C 2.383 178.196 175.800 0.022 0.000 1.090 207 F CA 0.906 58.888 58.000 -0.029 0.000 1.293 207 F CB -1.079 37.894 39.000 -0.044 0.000 1.013 207 F HN 0.096 nan 8.300 nan 0.000 0.486 208 A N -0.294 122.695 122.820 0.282 0.000 1.972 208 A HA -0.002 4.319 4.320 0.001 0.000 0.219 208 A C 2.430 180.093 177.584 0.131 0.000 1.169 208 A CA 1.656 53.823 52.037 0.217 0.000 0.635 208 A CB -1.149 18.047 19.000 0.326 0.000 0.810 208 A HN 0.290 nan 8.150 nan 0.000 0.446 209 A N -0.304 122.583 122.820 0.112 0.000 1.872 209 A HA -0.054 4.266 4.320 0.001 0.000 0.214 209 A C 2.450 180.055 177.584 0.035 0.000 1.187 209 A CA 2.360 54.432 52.037 0.059 0.000 0.614 209 A CB -1.275 17.767 19.000 0.071 0.000 0.826 209 A HN 0.745 nan 8.150 nan 0.000 0.442 210 T N -2.168 112.397 114.554 0.017 0.000 2.985 210 T HA 0.107 4.458 4.350 0.001 0.000 0.266 210 T C 1.426 176.111 174.700 -0.025 0.000 1.076 210 T CA 1.240 63.322 62.100 -0.031 0.000 1.135 210 T CB -0.295 68.510 68.868 -0.105 0.000 0.890 210 T HN 0.244 nan 8.240 nan 0.000 0.480 211 L N 0.391 121.620 121.223 0.009 0.000 2.607 211 L HA 0.348 4.689 4.340 0.001 0.000 0.228 211 L C 0.079 177.053 176.870 0.174 0.000 1.123 211 L CA -0.121 54.766 54.840 0.078 0.000 0.890 211 L CB -0.507 41.570 42.059 0.030 0.000 1.103 211 L HN 0.292 nan 8.230 nan 0.000 0.468 212 E N 0.184 120.444 120.200 0.100 0.000 2.302 212 E HA -0.205 4.146 4.350 0.001 0.000 0.186 212 E C -0.687 175.959 176.600 0.077 0.000 1.444 212 E CA -0.086 56.356 56.400 0.070 0.000 0.671 212 E CB -1.361 28.368 29.700 0.049 0.000 1.122 212 E HN 0.358 nan 8.360 nan 0.000 0.366 213 C N 2.011 121.357 119.300 0.077 0.000 2.355 213 C HA 0.421 4.882 4.460 0.001 0.000 0.332 213 C C -1.744 173.247 174.990 0.002 0.000 1.255 213 C CA -1.498 57.554 59.018 0.058 0.000 1.792 213 C CB 0.931 28.725 27.740 0.089 0.000 2.300 213 C HN 0.329 nan 8.230 nan 0.000 0.515 214 P HA 0.291 nan 4.420 nan 0.000 0.252 214 P C -0.679 176.582 177.300 -0.064 0.000 1.727 214 P CA 0.641 63.730 63.100 -0.019 0.000 1.134 214 P CB 0.068 31.754 31.700 -0.024 0.000 1.876 215 I N 2.920 123.420 120.570 -0.117 0.000 2.619 215 I HA 0.415 4.586 4.170 0.001 0.000 0.292 215 I C -0.981 174.951 176.117 -0.308 0.000 1.100 215 I CA -1.718 59.419 61.300 -0.272 0.000 1.043 215 I CB 2.234 39.949 38.000 -0.476 0.000 1.239 215 I HN -0.042 nan 8.210 nan 0.000 0.420 216 I N 7.289 127.699 120.570 -0.267 0.000 2.321 216 I HA 0.280 4.451 4.170 0.001 0.000 0.291 216 I C -1.009 174.969 176.117 -0.231 0.000 0.998 216 I CA -0.423 60.777 61.300 -0.167 0.000 1.227 216 I CB 0.828 38.789 38.000 -0.065 0.000 1.368 216 I HN 0.347 nan 8.210 nan 0.000 0.466 217 F N 6.502 126.491 119.950 0.064 0.000 2.424 217 F HA 0.298 4.826 4.527 0.001 0.000 0.356 217 F C -0.145 175.703 175.800 0.080 0.000 1.110 217 F CA -0.414 57.708 58.000 0.204 0.000 1.161 217 F CB 0.569 39.682 39.000 0.188 0.000 1.115 217 F HN 0.269 nan 8.300 nan 0.000 0.507 218 F N 4.727 124.665 119.950 -0.020 0.000 2.430 218 F HA 0.412 4.940 4.527 0.001 0.000 0.362 218 F C -0.547 174.929 175.800 -0.539 0.000 1.103 218 F CA -1.226 56.620 58.000 -0.256 0.000 1.045 218 F CB 0.496 39.255 39.000 -0.403 0.000 1.276 218 F HN 0.485 nan 8.300 nan 0.000 0.444 219 C N 7.175 126.078 119.300 -0.661 0.000 2.307 219 C HA 0.597 5.057 4.460 0.001 0.000 0.340 219 C C 0.131 174.943 174.990 -0.297 0.000 1.275 219 C CA -0.641 57.927 59.018 -0.750 0.000 1.811 219 C CB -0.241 27.221 27.740 -0.463 0.000 2.372 219 C HN 0.859 nan 8.230 nan 0.000 0.531 220 R N 4.524 124.979 120.500 -0.075 0.000 2.196 220 R HA 0.261 4.602 4.340 0.001 0.000 0.340 220 R C -0.286 176.037 176.300 0.039 0.000 1.043 220 R CA -0.093 56.038 56.100 0.052 0.000 0.883 220 R CB 0.315 30.711 30.300 0.160 0.000 1.078 220 R HN 0.643 nan 8.270 nan 0.000 0.462 221 N N 3.093 121.799 118.700 0.010 0.000 2.609 221 N HA 0.012 4.752 4.740 0.001 0.000 0.234 221 N C -0.436 175.105 175.510 0.051 0.000 1.001 221 N CA -0.398 52.682 53.050 0.051 0.000 0.926 221 N CB 0.754 39.264 38.487 0.038 0.000 1.130 221 N HN 0.554 nan 8.380 nan 0.000 0.510 222 N N 2.681 121.443 118.700 0.103 0.000 2.235 222 N HA 0.151 4.891 4.740 0.001 0.000 0.209 222 N C 1.030 176.657 175.510 0.194 0.000 1.122 222 N CA 0.292 53.423 53.050 0.134 0.000 0.845 222 N CB 0.063 38.652 38.487 0.170 0.000 1.004 222 N HN 0.573 nan 8.380 nan 0.000 0.499 223 G N -1.079 107.782 108.800 0.102 0.000 2.205 223 G HA2 -0.282 3.679 3.960 0.001 0.000 0.261 223 G HA3 -0.282 3.679 3.960 0.001 0.000 0.261 223 G C -0.561 174.118 174.900 -0.369 0.000 0.980 223 G CA 0.548 45.611 45.100 -0.062 0.000 0.632 223 G HN 0.435 nan 8.290 nan 0.000 0.533 224 Y N -0.326 120.025 120.300 0.085 0.000 2.513 224 Y HA 0.636 5.186 4.550 0.001 0.000 0.340 224 Y C 0.024 175.970 175.900 0.076 0.000 1.055 224 Y CA -0.387 57.752 58.100 0.066 0.000 1.020 224 Y CB 2.299 40.804 38.460 0.074 0.000 1.301 224 Y HN 0.639 nan 8.280 nan 0.000 0.453 225 A N 4.588 127.525 122.820 0.195 0.000 2.360 225 A HA 0.749 5.070 4.320 0.001 0.000 0.309 225 A C 0.342 177.953 177.584 0.046 0.000 1.311 225 A CA -0.406 51.705 52.037 0.123 0.000 0.805 225 A CB -0.394 18.654 19.000 0.080 0.000 1.144 225 A HN 0.873 nan 8.150 nan 0.000 0.486 226 I N 0.603 121.131 120.570 -0.069 0.000 4.906 226 I HA -0.460 3.711 4.170 0.001 0.000 0.038 226 I C 2.123 178.255 176.117 0.024 0.000 0.635 226 I CA 2.100 63.288 61.300 -0.186 0.000 0.215 226 I CB -1.236 36.578 38.000 -0.308 0.000 0.324 226 I HN 0.819 nan 8.210 nan 0.000 0.150 227 S N -0.166 115.553 115.700 0.032 0.000 2.575 227 S HA 0.125 4.596 4.470 0.001 0.000 0.215 227 S C 0.516 175.228 174.600 0.185 0.000 0.966 227 S CA 0.389 58.642 58.200 0.089 0.000 0.911 227 S CB -0.109 63.115 63.200 0.039 0.000 0.780 227 S HN 0.542 nan 8.310 nan 0.000 0.514 228 T N 5.980 120.627 114.554 0.155 0.000 2.728 228 T HA 0.429 4.779 4.350 0.001 0.000 0.296 228 T C -2.580 172.129 174.700 0.015 0.000 0.940 228 T CA -1.294 60.852 62.100 0.075 0.000 1.013 228 T CB 1.400 70.277 68.868 0.016 0.000 0.912 228 T HN 0.318 nan 8.240 nan 0.000 0.484 229 P HA 0.152 nan 4.420 nan 0.000 0.276 229 P C 1.126 178.205 177.300 -0.368 0.000 1.252 229 P CA -0.420 62.408 63.100 -0.453 0.000 0.802 229 P CB 0.585 32.091 31.700 -0.322 0.000 1.035 230 T N -2.857 111.426 114.554 -0.452 0.000 2.929 230 T HA -0.142 4.208 4.350 0.001 0.000 0.271 230 T C 1.729 176.053 174.700 -0.628 0.000 1.085 230 T CA 1.539 63.294 62.100 -0.574 0.000 1.125 230 T CB -1.313 67.229 68.868 -0.544 0.000 0.874 230 T HN 0.507 nan 8.240 nan 0.000 0.494 231 S N 1.757 117.234 115.700 -0.372 0.000 2.442 231 S HA -0.097 4.373 4.470 0.001 0.000 0.236 231 S C 1.670 176.143 174.600 -0.213 0.000 1.007 231 S CA 0.915 58.962 58.200 -0.255 0.000 0.965 231 S CB -0.418 62.692 63.200 -0.151 0.000 0.773 231 S HN 0.731 nan 8.310 nan 0.000 0.504 232 E N -0.301 119.771 120.200 -0.213 0.000 2.481 232 E HA 0.149 4.500 4.350 0.001 0.000 0.198 232 E C 1.701 178.215 176.600 -0.143 0.000 1.027 232 E CA 0.034 56.351 56.400 -0.138 0.000 0.900 232 E CB 0.130 29.775 29.700 -0.092 0.000 0.993 232 E HN 0.458 nan 8.360 nan 0.000 0.482 233 Q N -0.026 119.623 119.800 -0.252 0.000 2.349 233 Q HA 0.030 4.370 4.340 0.001 0.000 0.209 233 Q C -0.488 175.483 176.000 -0.049 0.000 0.920 233 Q CA 0.749 56.447 55.803 -0.175 0.000 0.901 233 Q CB 0.453 29.073 28.738 -0.197 0.000 1.021 233 Q HN 0.244 nan 8.270 nan 0.000 0.519 234 Y N -4.868 115.421 120.300 -0.020 0.000 2.750 234 Y HA 0.639 5.189 4.550 0.001 0.000 0.335 234 Y C -0.246 175.644 175.900 -0.017 0.000 1.252 234 Y CA -1.192 56.899 58.100 -0.016 0.000 1.064 234 Y CB 0.454 38.912 38.460 -0.004 0.000 1.321 234 Y HN -0.371 nan 8.280 nan 0.000 0.451 235 R N 0.287 120.948 120.500 0.268 0.000 2.541 235 R HA 0.338 4.679 4.340 0.001 0.000 0.332 235 R C 0.373 176.774 176.300 0.168 0.000 0.951 235 R CA 0.256 56.454 56.100 0.163 0.000 1.136 235 R CB 1.269 31.606 30.300 0.061 0.000 1.449 235 R HN 1.008 nan 8.270 nan 0.000 0.531 236 G N 0.381 109.290 108.800 0.181 0.000 2.525 236 G HA2 0.017 3.977 3.960 0.001 0.000 0.287 236 G HA3 0.017 3.977 3.960 0.001 0.000 0.287 236 G C -0.618 174.321 174.900 0.066 0.000 1.350 236 G CA -0.234 44.910 45.100 0.073 0.000 1.039 236 G HN -0.008 nan 8.290 nan 0.000 0.513 237 D N -0.183 120.213 120.400 -0.006 0.000 2.551 237 D HA 0.428 5.069 4.640 0.001 0.000 0.223 237 D C 1.292 177.520 176.300 -0.120 0.000 1.144 237 D CA 1.100 55.092 54.000 -0.013 0.000 1.025 237 D CB -0.678 40.119 40.800 -0.005 0.000 1.085 237 D HN 0.853 nan 8.370 nan 0.000 0.506 238 G N 2.192 110.826 108.800 -0.277 0.000 2.578 238 G HA2 -0.338 3.623 3.960 0.001 0.000 0.275 238 G HA3 -0.338 3.623 3.960 0.001 0.000 0.275 238 G C 0.778 175.337 174.900 -0.568 0.000 1.271 238 G CA 0.124 44.856 45.100 -0.612 0.000 0.941 238 G HN 0.400 nan 8.290 nan 0.000 0.564 239 I N 1.429 121.804 120.570 -0.324 0.000 3.035 239 I HA 0.245 4.416 4.170 0.001 0.000 0.271 239 I C 3.095 179.209 176.117 -0.006 0.000 1.190 239 I CA 1.852 63.089 61.300 -0.105 0.000 1.472 239 I CB -0.814 37.207 38.000 0.036 0.000 1.116 239 I HN 0.783 nan 8.210 nan 0.000 0.443 240 A N 0.513 123.305 122.820 -0.047 0.000 1.933 240 A HA -0.093 4.227 4.320 0.001 0.000 0.218 240 A C 2.432 180.010 177.584 -0.011 0.000 1.175 240 A CA 1.702 53.723 52.037 -0.027 0.000 0.628 240 A CB -0.857 18.116 19.000 -0.046 0.000 0.814 240 A HN 0.353 nan 8.150 nan 0.000 0.444 241 A N -0.469 122.334 122.820 -0.028 0.000 2.119 241 A HA -0.050 4.271 4.320 0.001 0.000 0.217 241 A C 2.103 179.695 177.584 0.013 0.000 1.153 241 A CA 1.021 53.049 52.037 -0.016 0.000 0.692 241 A CB -0.382 18.600 19.000 -0.030 0.000 0.799 241 A HN 0.563 nan 8.150 nan 0.000 0.458 242 R N -0.712 119.823 120.500 0.059 0.000 2.148 242 R HA -0.037 4.304 4.340 0.001 0.000 0.223 242 R C 2.313 178.759 176.300 0.243 0.000 1.088 242 R CA 0.782 56.974 56.100 0.153 0.000 0.985 242 R CB -0.390 30.077 30.300 0.278 0.000 0.880 242 R HN 0.504 nan 8.270 nan 0.000 0.451 243 G N 2.287 111.182 108.800 0.159 0.000 2.433 243 G HA2 -0.183 3.777 3.960 0.001 0.000 0.216 243 G HA3 -0.183 3.777 3.960 0.001 0.000 0.216 243 G C -0.929 174.028 174.900 0.096 0.000 1.186 243 G CA 0.453 45.613 45.100 0.099 0.000 0.779 243 G HN 0.236 nan 8.290 nan 0.000 0.543 244 P HA -0.055 nan 4.420 nan 0.000 0.217 244 P C 2.036 179.328 177.300 -0.013 0.000 1.148 244 P CA 1.632 64.729 63.100 -0.006 0.000 0.828 244 P CB -0.386 31.302 31.700 -0.021 0.000 0.783 245 G N -1.904 106.871 108.800 -0.042 0.000 2.470 245 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 245 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 245 G C 0.732 175.506 174.900 -0.211 0.000 1.121 245 G CA 0.523 45.530 45.100 -0.156 0.000 0.766 245 G HN 0.297 nan 8.290 nan 0.000 0.553 246 Y N -0.301 120.007 120.300 0.014 0.000 2.458 246 Y HA 0.365 4.916 4.550 0.001 0.000 0.256 246 Y C 1.990 177.873 175.900 -0.027 0.000 1.159 246 Y CA -0.127 57.979 58.100 0.012 0.000 1.261 246 Y CB 0.547 39.030 38.460 0.039 0.000 1.119 246 Y HN 0.236 nan 8.280 nan 0.000 0.524 247 G N 0.916 109.759 108.800 0.073 0.000 2.136 247 G HA2 -0.283 3.678 3.960 0.001 0.000 0.242 247 G HA3 -0.283 3.678 3.960 0.001 0.000 0.242 247 G C -0.035 174.839 174.900 -0.043 0.000 0.989 247 G CA -0.022 45.083 45.100 0.007 0.000 0.682 247 G HN 0.304 nan 8.290 nan 0.000 0.522 248 I N 1.890 122.434 120.570 -0.043 0.000 2.336 248 I HA 0.355 4.526 4.170 0.001 0.000 0.292 248 I C 0.976 176.970 176.117 -0.204 0.000 0.991 248 I CA -1.048 60.159 61.300 -0.154 0.000 1.227 248 I CB 1.162 39.067 38.000 -0.157 0.000 1.366 248 I HN -0.037 nan 8.210 nan 0.000 0.466 249 M N 4.783 124.161 119.600 -0.370 0.000 2.252 249 M HA 0.174 4.655 4.480 0.001 0.000 0.348 249 M C -0.097 176.099 176.300 -0.173 0.000 1.334 249 M CA 0.727 55.840 55.300 -0.312 0.000 1.071 249 M CB 0.067 32.323 32.600 -0.573 0.000 1.763 249 M HN 0.507 nan 8.290 nan 0.000 0.452 250 S N 3.520 119.181 115.700 -0.065 0.000 2.569 250 S HA 0.846 5.317 4.470 0.001 0.000 0.280 250 S C -0.802 173.788 174.600 -0.017 0.000 1.111 250 S CA -0.796 57.383 58.200 -0.036 0.000 0.887 250 S CB 2.859 66.030 63.200 -0.049 0.000 1.095 250 S HN 0.741 nan 8.310 nan 0.000 0.476 251 I N 1.102 121.655 120.570 -0.028 0.000 2.918 251 I HA 0.545 4.716 4.170 0.001 0.000 0.301 251 I C -1.416 174.666 176.117 -0.057 0.000 1.312 251 I CA -0.712 60.565 61.300 -0.039 0.000 1.007 251 I CB 2.002 39.975 38.000 -0.045 0.000 1.281 251 I HN 0.628 nan 8.210 nan 0.000 0.440 252 R N 5.810 126.290 120.500 -0.034 0.000 2.562 252 R HA 0.802 5.142 4.340 0.001 0.000 0.298 252 R C -1.703 174.607 176.300 0.017 0.000 0.961 252 R CA -0.513 55.563 56.100 -0.040 0.000 0.881 252 R CB 1.910 32.193 30.300 -0.028 0.000 1.159 252 R HN 0.489 nan 8.270 nan 0.000 0.450 253 V N -0.248 119.660 119.914 -0.011 0.000 3.102 253 V HA 0.451 4.572 4.120 0.001 0.000 0.312 253 V C -0.819 175.264 176.094 -0.018 0.000 1.135 253 V CA -1.092 61.239 62.300 0.052 0.000 1.022 253 V CB 1.923 33.803 31.823 0.095 0.000 1.056 253 V HN 0.771 nan 8.190 nan 0.000 0.436 254 D N 1.853 122.237 120.400 -0.027 0.000 2.344 254 D HA 0.325 4.966 4.640 0.001 0.000 0.253 254 D C 1.239 177.504 176.300 -0.058 0.000 1.255 254 D CA 0.742 54.705 54.000 -0.061 0.000 0.894 254 D CB 1.234 41.992 40.800 -0.069 0.000 1.067 254 D HN 0.920 nan 8.370 nan 0.000 0.492 255 G N 3.702 112.457 108.800 -0.075 0.000 2.679 255 G HA2 -0.205 3.755 3.960 0.001 0.000 0.212 255 G HA3 -0.205 3.755 3.960 0.001 0.000 0.212 255 G C 1.165 176.027 174.900 -0.064 0.000 1.137 255 G CA -0.094 44.980 45.100 -0.045 0.000 0.787 255 G HN 0.442 nan 8.290 nan 0.000 0.534 256 N N 0.708 119.358 118.700 -0.083 0.000 2.398 256 N HA 0.034 4.774 4.740 0.001 0.000 0.188 256 N C -0.466 175.008 175.510 -0.060 0.000 1.122 256 N CA 0.245 53.254 53.050 -0.068 0.000 0.866 256 N CB 0.563 39.034 38.487 -0.028 0.000 0.970 256 N HN 0.199 nan 8.380 nan 0.000 0.462 257 D N 0.743 121.101 120.400 -0.070 0.000 2.446 257 D HA 0.068 4.709 4.640 0.001 0.000 0.251 257 D C 1.445 177.674 176.300 -0.118 0.000 1.137 257 D CA -0.483 53.459 54.000 -0.096 0.000 0.890 257 D CB 1.243 41.993 40.800 -0.084 0.000 1.071 257 D HN -0.123 nan 8.370 nan 0.000 0.528 258 V N 2.039 121.814 119.914 -0.232 0.000 2.469 258 V HA -0.173 3.948 4.120 0.001 0.000 0.251 258 V C 1.807 177.824 176.094 -0.128 0.000 1.064 258 V CA 1.143 63.301 62.300 -0.235 0.000 1.066 258 V CB -1.072 30.522 31.823 -0.382 0.000 0.667 258 V HN 0.294 nan 8.190 nan 0.000 0.461 259 F N 1.725 121.634 119.950 -0.068 0.000 2.206 259 F HA 0.292 4.819 4.527 0.001 0.000 0.298 259 F C 2.698 178.511 175.800 0.022 0.000 1.090 259 F CA 0.735 58.703 58.000 -0.053 0.000 1.323 259 F CB -1.342 37.552 39.000 -0.177 0.000 1.028 259 F HN 0.225 nan 8.300 nan 0.000 0.492 260 A N 0.074 122.948 122.820 0.090 0.000 1.877 260 A HA -0.101 4.219 4.320 0.001 0.000 0.216 260 A C 2.417 180.117 177.584 0.194 0.000 1.186 260 A CA 1.863 53.895 52.037 -0.008 0.000 0.620 260 A CB -1.214 17.643 19.000 -0.239 0.000 0.822 260 A HN 0.152 nan 8.150 nan 0.000 0.443 261 V N -1.293 118.713 119.914 0.154 0.000 2.287 261 V HA -0.306 3.815 4.120 0.001 0.000 0.248 261 V C 2.369 178.598 176.094 0.224 0.000 1.053 261 V CA 2.249 64.674 62.300 0.208 0.000 1.027 261 V CB -1.063 30.872 31.823 0.186 0.000 0.646 261 V HN 0.721 nan 8.190 nan 0.000 0.447 262 Y N 1.792 122.155 120.300 0.105 0.000 2.145 262 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 262 Y C 2.518 178.481 175.900 0.105 0.000 1.145 262 Y CA 2.157 60.311 58.100 0.089 0.000 1.148 262 Y CB -0.353 38.174 38.460 0.112 0.000 0.981 262 Y HN 0.285 nan 8.280 nan 0.000 0.507 263 N N 0.418 119.264 118.700 0.243 0.000 2.120 263 N HA -0.165 4.576 4.740 0.001 0.000 0.188 263 N C 1.922 177.443 175.510 0.018 0.000 1.024 263 N CA 1.553 54.688 53.050 0.142 0.000 0.852 263 N CB -0.767 37.917 38.487 0.328 0.000 1.003 263 N HN 0.542 nan 8.380 nan 0.000 0.424 264 A N -0.048 122.827 122.820 0.092 0.000 1.929 264 A HA -0.051 4.269 4.320 0.001 0.000 0.216 264 A C 2.306 179.854 177.584 -0.061 0.000 1.176 264 A CA 1.695 53.732 52.037 0.000 0.000 0.628 264 A CB -0.882 18.153 19.000 0.059 0.000 0.816 264 A HN 0.282 nan 8.150 nan 0.000 0.444 265 T N -0.302 114.232 114.554 -0.034 0.000 2.821 265 T HA -0.102 4.249 4.350 0.001 0.000 0.267 265 T C 2.026 176.606 174.700 -0.200 0.000 1.046 265 T CA 1.746 63.807 62.100 -0.064 0.000 1.139 265 T CB -0.132 68.732 68.868 -0.008 0.000 0.871 265 T HN 0.492 nan 8.240 nan 0.000 0.454 266 K N 1.351 121.559 120.400 -0.320 0.000 2.057 266 K HA -0.106 4.215 4.320 0.001 0.000 0.207 266 K C 2.234 178.681 176.600 -0.255 0.000 1.049 266 K CA 1.433 57.508 56.287 -0.353 0.000 0.931 266 K CB -0.175 32.009 32.500 -0.527 0.000 0.714 266 K HN 0.201 nan 8.250 nan 0.000 0.440 267 E N -0.151 119.907 120.200 -0.237 0.000 2.072 267 E HA 0.003 4.353 4.350 0.001 0.000 0.190 267 E C 1.671 178.022 176.600 -0.416 0.000 0.982 267 E CA 1.313 57.561 56.400 -0.253 0.000 0.803 267 E CB -0.357 29.221 29.700 -0.202 0.000 0.755 267 E HN 0.322 nan 8.360 nan 0.000 0.453 268 A N 1.303 123.855 122.820 -0.447 0.000 1.908 268 A HA -0.226 4.094 4.320 0.001 0.000 0.218 268 A C 2.307 179.537 177.584 -0.590 0.000 1.181 268 A CA 1.790 53.389 52.037 -0.730 0.000 0.627 268 A CB -0.643 18.158 19.000 -0.332 0.000 0.818 268 A HN 0.229 nan 8.150 nan 0.000 0.445 269 R N -0.469 119.834 120.500 -0.328 0.000 2.066 269 R HA -0.121 4.219 4.340 0.001 0.000 0.232 269 R C 2.460 178.630 176.300 -0.216 0.000 1.131 269 R CA 1.565 57.532 56.100 -0.222 0.000 0.955 269 R CB -0.369 29.837 30.300 -0.158 0.000 0.851 269 R HN 0.586 nan 8.270 nan 0.000 0.432 270 R N 0.385 120.748 120.500 -0.229 0.000 2.091 270 R HA -0.119 4.222 4.340 0.001 0.000 0.238 270 R C 2.247 178.442 176.300 -0.176 0.000 1.136 270 R CA 1.663 57.661 56.100 -0.170 0.000 0.959 270 R CB -0.053 30.155 30.300 -0.153 0.000 0.856 270 R HN 0.220 nan 8.270 nan 0.000 0.437 271 R N -0.525 119.795 120.500 -0.300 0.000 2.119 271 R HA 0.053 4.393 4.340 0.001 0.000 0.222 271 R C 2.293 178.559 176.300 -0.057 0.000 1.088 271 R CA 0.896 56.866 56.100 -0.216 0.000 0.984 271 R CB -0.119 29.976 30.300 -0.341 0.000 0.884 271 R HN 0.226 nan 8.270 nan 0.000 0.447 272 A N 0.792 123.516 122.820 -0.160 0.000 1.902 272 A HA -0.100 4.221 4.320 0.001 0.000 0.217 272 A C 2.284 179.886 177.584 0.031 0.000 1.181 272 A CA 1.266 53.364 52.037 0.102 0.000 0.623 272 A CB -0.438 18.596 19.000 0.056 0.000 0.818 272 A HN 0.093 nan 8.150 nan 0.000 0.443 273 V N -0.345 119.549 119.914 -0.033 0.000 2.379 273 V HA -0.163 3.958 4.120 0.001 0.000 0.245 273 V C 3.005 179.089 176.094 -0.017 0.000 1.044 273 V CA 1.754 64.036 62.300 -0.030 0.000 1.036 273 V CB -1.010 30.785 31.823 -0.046 0.000 0.664 273 V HN 0.598 nan 8.190 nan 0.000 0.453 274 A N -0.463 122.346 122.820 -0.018 0.000 1.969 274 A HA -0.168 4.153 4.320 0.001 0.000 0.218 274 A C 2.043 179.633 177.584 0.010 0.000 1.169 274 A CA 1.724 53.755 52.037 -0.009 0.000 0.635 274 A CB -0.233 18.758 19.000 -0.014 0.000 0.810 274 A HN 0.638 nan 8.150 nan 0.000 0.445 275 E N -1.486 118.736 120.200 0.037 0.000 2.511 275 E HA 0.110 4.461 4.350 0.001 0.000 0.209 275 E C -0.624 176.001 176.600 0.043 0.000 0.986 275 E CA -0.223 56.208 56.400 0.051 0.000 0.974 275 E CB 0.123 29.883 29.700 0.100 0.000 1.030 275 E HN 0.663 nan 8.360 nan 0.000 0.490 276 N N 2.651 121.373 118.700 0.037 0.000 2.688 276 N HA -0.228 4.512 4.740 0.001 0.000 0.258 276 N C -0.938 174.593 175.510 0.035 0.000 1.016 276 N CA 0.701 53.764 53.050 0.023 0.000 0.747 276 N CB -0.727 37.757 38.487 -0.004 0.000 0.895 276 N HN 0.345 nan 8.380 nan 0.000 0.543 277 Q N -1.258 118.584 119.800 0.071 0.000 2.379 277 Q HA 0.629 4.970 4.340 0.001 0.000 0.278 277 Q C -3.249 172.762 176.000 0.019 0.000 1.068 277 Q CA -2.033 53.779 55.803 0.015 0.000 0.816 277 Q CB 3.128 31.837 28.738 -0.048 0.000 1.387 277 Q HN -0.116 nan 8.270 nan 0.000 0.413 278 P HA 0.242 nan 4.420 nan 0.000 0.274 278 P C -1.240 175.898 177.300 -0.270 0.000 1.231 278 P CA -0.057 62.993 63.100 -0.083 0.000 0.790 278 P CB 0.442 32.139 31.700 -0.004 0.000 0.951 279 F N 0.821 120.721 119.950 -0.084 0.000 2.565 279 F HA 0.455 4.982 4.527 0.001 0.000 0.313 279 F C -0.048 175.740 175.800 -0.020 0.000 1.091 279 F CA -0.935 57.031 58.000 -0.057 0.000 0.915 279 F CB 1.890 40.845 39.000 -0.076 0.000 1.208 279 F HN 0.067 nan 8.300 nan 0.000 0.453 280 L N 4.692 125.963 121.223 0.081 0.000 2.333 280 L HA 0.699 5.039 4.340 0.001 0.000 0.280 280 L C -1.315 175.543 176.870 -0.021 0.000 1.004 280 L CA -0.341 54.519 54.840 0.035 0.000 0.820 280 L CB 1.048 43.037 42.059 -0.117 0.000 1.247 280 L HN 0.485 nan 8.230 nan 0.000 0.416 281 I N 4.422 124.923 120.570 -0.114 0.000 2.389 281 I HA 0.394 4.565 4.170 0.001 0.000 0.288 281 I C -0.461 175.381 176.117 -0.458 0.000 0.999 281 I CA -0.492 60.634 61.300 -0.290 0.000 1.129 281 I CB 1.882 39.623 38.000 -0.430 0.000 1.288 281 I HN 0.632 nan 8.210 nan 0.000 0.444 282 E N 5.902 125.906 120.200 -0.326 0.000 2.092 282 E HA 0.619 4.970 4.350 0.001 0.000 0.271 282 E C -0.985 175.429 176.600 -0.309 0.000 0.919 282 E CA -0.677 55.541 56.400 -0.304 0.000 0.760 282 E CB 1.391 31.001 29.700 -0.151 0.000 1.106 282 E HN 0.720 nan 8.360 nan 0.000 0.408 283 A N 6.084 128.676 122.820 -0.381 0.000 2.260 283 A HA 0.451 4.771 4.320 0.001 0.000 0.314 283 A C -0.334 177.176 177.584 -0.123 0.000 1.257 283 A CA -0.743 51.158 52.037 -0.227 0.000 0.871 283 A CB 0.546 19.447 19.000 -0.166 0.000 1.166 283 A HN 0.622 nan 8.150 nan 0.000 0.522 284 M N 3.339 122.871 119.600 -0.113 0.000 2.120 284 M HA 0.361 4.842 4.480 0.001 0.000 0.354 284 M C 0.576 176.753 176.300 -0.206 0.000 1.287 284 M CA 0.151 55.372 55.300 -0.131 0.000 1.103 284 M CB 0.079 32.605 32.600 -0.124 0.000 1.623 284 M HN 0.899 nan 8.290 nan 0.000 0.471 285 T N -0.078 114.344 114.554 -0.220 0.000 2.626 285 T HA 0.765 5.115 4.350 0.001 0.000 0.279 285 T C -1.185 173.286 174.700 -0.382 0.000 0.983 285 T CA -0.660 61.248 62.100 -0.321 0.000 1.059 285 T CB 1.357 70.163 68.868 -0.103 0.000 1.396 285 T HN 0.388 nan 8.240 nan 0.000 0.519 286 Y N -0.327 120.014 120.300 0.069 0.000 2.409 286 Y HA 0.623 5.173 4.550 0.001 0.000 0.343 286 Y C 0.494 176.459 175.900 0.108 0.000 0.973 286 Y CA -1.352 56.808 58.100 0.099 0.000 1.064 286 Y CB 1.659 40.166 38.460 0.079 0.000 1.207 286 Y HN 0.542 nan 8.280 nan 0.000 0.452 287 R N 3.652 124.329 120.500 0.296 0.000 2.248 287 R HA 0.329 4.670 4.340 0.001 0.000 0.337 287 R C 0.511 176.912 176.300 0.169 0.000 1.106 287 R CA 0.166 56.390 56.100 0.207 0.000 0.959 287 R CB -0.047 30.374 30.300 0.200 0.000 1.075 287 R HN 0.932 nan 8.270 nan 0.000 0.480 288 I N 2.089 122.767 120.570 0.180 0.000 2.286 288 I HA -0.072 4.098 4.170 0.001 0.000 0.245 288 I C 1.597 177.795 176.117 0.136 0.000 1.104 288 I CA 0.860 62.255 61.300 0.158 0.000 1.397 288 I CB -0.172 37.945 38.000 0.195 0.000 1.072 288 I HN 0.614 nan 8.210 nan 0.000 0.417 292 S N 0.473 116.130 115.700 -0.070 0.000 2.724 292 S HA 0.408 4.878 4.470 0.001 0.000 0.278 292 S C -0.007 174.592 174.600 -0.002 0.000 1.190 292 S CA 0.004 58.127 58.200 -0.129 0.000 0.860 292 S CB 1.883 65.140 63.200 0.094 0.000 1.206 292 S HN 0.484 nan 8.310 nan 0.000 0.507 314 H N 0.571 119.715 119.070 0.123 0.000 2.690 314 H HA 0.388 4.945 4.556 0.001 0.000 0.368 314 H C -2.000 173.375 175.328 0.079 0.000 1.150 314 H CA -1.753 54.358 56.048 0.105 0.000 1.174 314 H CB 2.736 32.538 29.762 0.068 0.000 1.684 314 H HN -0.125 nan 8.280 nan 0.000 0.538 315 P HA -0.103 nan 4.420 nan 0.000 0.218 315 P C 1.617 179.009 177.300 0.153 0.000 1.148 315 P CA 1.001 64.096 63.100 -0.008 0.000 0.822 315 P CB 0.734 32.367 31.700 -0.111 0.000 0.784 316 I N 0.569 121.393 120.570 0.423 0.000 2.202 316 I HA -0.203 3.968 4.170 0.001 0.000 0.242 316 I C 2.592 178.837 176.117 0.213 0.000 1.091 316 I CA 1.879 63.346 61.300 0.279 0.000 1.368 316 I CB -0.698 37.413 38.000 0.186 0.000 1.058 316 I HN 0.027 nan 8.210 nan 0.000 0.410 317 S N 0.641 116.439 115.700 0.164 0.000 2.402 317 S HA -0.202 4.269 4.470 0.001 0.000 0.229 317 S C 2.039 176.594 174.600 -0.074 0.000 1.021 317 S CA 0.811 58.996 58.200 -0.025 0.000 0.974 317 S CB -0.514 62.684 63.200 -0.005 0.000 0.800 317 S HN 0.368 nan 8.310 nan 0.000 0.484 318 R N 0.577 121.157 120.500 0.133 0.000 2.073 318 R HA -0.014 4.326 4.340 0.001 0.000 0.234 318 R C 2.328 178.702 176.300 0.125 0.000 1.134 318 R CA 1.389 57.605 56.100 0.193 0.000 0.952 318 R CB -0.484 29.893 30.300 0.128 0.000 0.850 318 R HN 0.414 nan 8.270 nan 0.000 0.433 319 L N 1.309 122.563 121.223 0.052 0.000 2.083 319 L HA -0.128 4.213 4.340 0.001 0.000 0.209 319 L C 2.438 179.313 176.870 0.007 0.000 1.083 319 L CA 1.684 56.537 54.840 0.022 0.000 0.752 319 L CB -0.572 41.481 42.059 -0.011 0.000 0.899 319 L HN 0.131 nan 8.230 nan 0.000 0.433 320 R N -1.565 118.900 120.500 -0.060 0.000 2.083 320 R HA -0.204 4.136 4.340 0.001 0.000 0.237 320 R C 2.323 178.558 176.300 -0.108 0.000 1.137 320 R CA 1.690 57.648 56.100 -0.236 0.000 0.951 320 R CB -0.368 29.850 30.300 -0.136 0.000 0.851 320 R HN 0.528 nan 8.270 nan 0.000 0.434 321 H N -0.947 118.162 119.070 0.064 0.000 2.352 321 H HA -0.200 4.356 4.556 0.001 0.000 0.299 321 H C 1.847 177.202 175.328 0.046 0.000 1.097 321 H CA 1.763 57.846 56.048 0.058 0.000 1.311 321 H CB -0.799 29.005 29.762 0.070 0.000 1.377 321 H HN 0.345 nan 8.280 nan 0.000 0.504 322 Y N 1.594 121.955 120.300 0.102 0.000 2.097 322 Y HA -0.238 4.313 4.550 0.001 0.000 0.282 322 Y C 2.611 178.494 175.900 -0.028 0.000 1.152 322 Y CA 1.359 59.485 58.100 0.043 0.000 1.136 322 Y CB -0.673 37.848 38.460 0.100 0.000 0.975 322 Y HN 0.013 nan 8.280 nan 0.000 0.498 323 L N -0.367 120.854 121.223 -0.003 0.000 2.042 323 L HA -0.195 4.145 4.340 0.001 0.000 0.210 323 L C 0.757 177.597 176.870 -0.051 0.000 1.076 323 L CA 0.674 55.499 54.840 -0.025 0.000 0.749 323 L CB -0.561 41.470 42.059 -0.046 0.000 0.893 323 L HN 0.128 nan 8.230 nan 0.000 0.432 324 L N -0.187 121.034 121.223 -0.004 0.000 2.363 324 L HA 0.054 4.394 4.340 0.001 0.000 0.286 324 L C 0.499 177.315 176.870 -0.090 0.000 1.106 324 L CA 0.686 55.530 54.840 0.006 0.000 0.859 324 L CB 0.607 42.711 42.059 0.075 0.000 1.223 324 L HN 0.146 nan 8.230 nan 0.000 0.446 325 S N 0.396 115.991 115.700 -0.174 0.000 1.907 325 S HA -0.127 4.344 4.470 0.001 0.000 0.234 325 S C 1.131 175.495 174.600 -0.393 0.000 0.686 325 S CA -0.316 57.741 58.200 -0.239 0.000 0.988 325 S CB -0.628 62.429 63.200 -0.239 0.000 0.890 325 S HN 0.567 nan 8.310 nan 0.000 0.523 326 Q N 1.156 120.583 119.800 -0.622 0.000 2.424 326 Q HA 0.351 4.691 4.340 0.001 0.000 0.204 326 Q C 1.381 177.120 176.000 -0.435 0.000 0.933 326 Q CA 1.192 56.504 55.803 -0.819 0.000 0.929 326 Q CB -0.069 27.565 28.738 -1.840 0.000 1.037 326 Q HN 0.991 nan 8.270 nan 0.000 0.511 327 G N 0.380 109.072 108.800 -0.179 0.000 2.225 327 G HA2 -0.191 3.770 3.960 0.001 0.000 0.264 327 G HA3 -0.191 3.770 3.960 0.001 0.000 0.264 327 G C -0.079 174.998 174.900 0.295 0.000 1.060 327 G CA 0.277 45.406 45.100 0.049 0.000 0.833 327 G HN 0.298 nan 8.290 nan 0.000 0.498 328 W N -0.881 120.440 121.300 0.035 0.000 3.132 328 W HA 0.573 5.234 4.660 0.002 0.000 0.364 328 W C 0.886 177.563 176.519 0.264 0.000 1.129 328 W CA -1.229 56.174 57.345 0.095 0.000 1.815 328 W CB -0.230 29.261 29.460 0.052 0.000 1.099 328 W HN 0.391 nan 8.180 nan 0.000 0.605 329 W N 1.440 122.799 121.300 0.099 0.000 3.057 329 W HA 0.279 4.939 4.660 0.001 0.000 0.328 329 W C -1.630 174.890 176.519 0.001 0.000 1.232 329 W CA -0.644 56.705 57.345 0.007 0.000 1.187 329 W CB 1.341 30.747 29.460 -0.090 0.000 1.417 329 W HN -0.093 nan 8.180 nan 0.000 0.569 330 D N -0.414 119.809 120.400 -0.294 0.000 2.713 330 D HA 0.142 4.783 4.640 0.001 0.000 0.306 330 D C 0.290 176.399 176.300 -0.319 0.000 1.299 330 D CA -0.434 53.449 54.000 -0.194 0.000 0.823 330 D CB 0.656 41.379 40.800 -0.128 0.000 1.353 330 D HN 0.224 nan 8.370 nan 0.000 0.447 331 E N -0.099 120.010 120.200 -0.153 0.000 2.110 331 E HA -0.195 4.156 4.350 0.001 0.000 0.193 331 E C 1.401 177.909 176.600 -0.153 0.000 0.988 331 E CA 1.293 57.626 56.400 -0.111 0.000 0.804 331 E CB 0.066 29.739 29.700 -0.045 0.000 0.745 331 E HN 0.691 nan 8.360 nan 0.000 0.458 332 E N 1.010 121.107 120.200 -0.173 0.000 2.038 332 E HA -0.228 4.123 4.350 0.001 0.000 0.195 332 E C 2.095 178.552 176.600 -0.239 0.000 1.000 332 E CA 1.422 57.726 56.400 -0.160 0.000 0.803 332 E CB 0.057 29.680 29.700 -0.129 0.000 0.750 332 E HN 0.223 nan 8.360 nan 0.000 0.448 333 Q N -0.096 119.429 119.800 -0.459 0.000 2.096 333 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 333 Q C 2.172 177.777 176.000 -0.659 0.000 0.982 333 Q CA 1.666 57.018 55.803 -0.752 0.000 0.850 333 Q CB -0.129 27.774 28.738 -1.391 0.000 0.901 333 Q HN 0.263 nan 8.270 nan 0.000 0.422 334 E N 1.280 121.139 120.200 -0.567 0.000 2.051 334 E HA -0.187 4.164 4.350 0.001 0.000 0.192 334 E C 1.614 178.331 176.600 0.195 0.000 0.991 334 E CA 1.458 57.945 56.400 0.145 0.000 0.799 334 E CB 0.109 29.954 29.700 0.241 0.000 0.748 334 E HN 0.163 nan 8.360 nan 0.000 0.449 335 K N -0.200 120.224 120.400 0.040 0.000 2.026 335 K HA -0.106 4.215 4.320 0.001 0.000 0.208 335 K C 2.192 178.826 176.600 0.056 0.000 1.048 335 K CA 1.322 57.633 56.287 0.040 0.000 0.929 335 K CB -0.290 32.208 32.500 -0.004 0.000 0.713 335 K HN 0.222 nan 8.250 nan 0.000 0.439 336 A N 1.097 123.946 122.820 0.048 0.000 1.902 336 A HA -0.196 4.124 4.320 0.001 0.000 0.217 336 A C 1.934 179.633 177.584 0.192 0.000 1.181 336 A CA 1.201 53.286 52.037 0.081 0.000 0.623 336 A CB -0.916 18.115 19.000 0.052 0.000 0.818 336 A HN 0.682 nan 8.150 nan 0.000 0.443 337 W N 0.445 121.805 121.300 0.099 0.000 2.436 337 W HA -0.102 4.559 4.660 0.001 0.000 0.284 337 W C 2.205 178.810 176.519 0.142 0.000 1.225 337 W CA 1.226 58.689 57.345 0.197 0.000 1.271 337 W CB -0.181 29.554 29.460 0.457 0.000 1.114 337 W HN 0.343 nan 8.180 nan 0.000 0.559 338 R N 1.179 121.686 120.500 0.012 0.000 2.096 338 R HA -0.204 4.137 4.340 0.001 0.000 0.235 338 R C 2.406 178.588 176.300 -0.197 0.000 1.127 338 R CA 1.907 57.914 56.100 -0.155 0.000 0.968 338 R CB -0.372 29.927 30.300 -0.002 0.000 0.861 338 R HN 0.091 nan 8.270 nan 0.000 0.440 339 K N 0.362 120.697 120.400 -0.107 0.000 2.001 339 K HA -0.226 4.094 4.320 0.001 0.000 0.208 339 K C 2.149 178.669 176.600 -0.134 0.000 1.048 339 K CA 1.766 57.997 56.287 -0.093 0.000 0.932 339 K CB -0.120 32.359 32.500 -0.035 0.000 0.715 339 K HN 0.155 nan 8.250 nan 0.000 0.437 340 Q N 0.448 120.171 119.800 -0.128 0.000 2.084 340 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 340 Q C 1.936 177.767 176.000 -0.281 0.000 0.978 340 Q CA 2.164 57.896 55.803 -0.118 0.000 0.844 340 Q CB -0.079 28.683 28.738 0.039 0.000 0.898 340 Q HN 0.487 nan 8.270 nan 0.000 0.426 341 S N -0.142 115.198 115.700 -0.601 0.000 2.387 341 S HA -0.077 4.394 4.470 0.001 0.000 0.226 341 S C 1.997 176.388 174.600 -0.349 0.000 1.026 341 S CA 0.410 58.204 58.200 -0.677 0.000 0.972 341 S CB -0.320 62.160 63.200 -1.201 0.000 0.814 341 S HN 0.295 nan 8.310 nan 0.000 0.477 342 R N 1.577 121.905 120.500 -0.287 0.000 2.081 342 R HA -0.040 4.301 4.340 0.001 0.000 0.235 342 R C 2.727 178.945 176.300 -0.136 0.000 1.131 342 R CA 1.533 57.522 56.100 -0.185 0.000 0.960 342 R CB -0.476 29.731 30.300 -0.155 0.000 0.856 342 R HN 0.615 nan 8.270 nan 0.000 0.436 343 R N 1.036 121.462 120.500 -0.123 0.000 2.073 343 R HA -0.133 4.207 4.340 0.001 0.000 0.234 343 R C 1.945 178.209 176.300 -0.061 0.000 1.134 343 R CA 1.711 57.765 56.100 -0.077 0.000 0.952 343 R CB -0.083 30.182 30.300 -0.059 0.000 0.850 343 R HN 0.097 nan 8.270 nan 0.000 0.433 344 K N 0.013 120.367 120.400 -0.076 0.000 2.057 344 K HA -0.076 4.245 4.320 0.001 0.000 0.207 344 K C 2.070 178.651 176.600 -0.032 0.000 1.049 344 K CA 1.527 57.786 56.287 -0.045 0.000 0.931 344 K CB -0.031 32.442 32.500 -0.045 0.000 0.714 344 K HN 0.039 nan 8.250 nan 0.000 0.440 345 V N 1.340 121.219 119.914 -0.058 0.000 2.358 345 V HA -0.246 3.875 4.120 0.001 0.000 0.246 345 V C 2.285 178.389 176.094 0.016 0.000 1.047 345 V CA 1.446 63.729 62.300 -0.029 0.000 1.035 345 V CB -0.300 31.478 31.823 -0.074 0.000 0.658 345 V HN 0.350 nan 8.190 nan 0.000 0.452 346 M N -0.428 119.160 119.600 -0.021 0.000 2.175 346 M HA -0.143 4.338 4.480 0.001 0.000 0.264 346 M C 2.172 178.515 176.300 0.072 0.000 1.063 346 M CA 1.572 56.880 55.300 0.014 0.000 1.119 346 M CB -1.189 31.382 32.600 -0.049 0.000 1.377 346 M HN 0.557 nan 8.290 nan 0.000 0.415 347 E N 0.377 120.593 120.200 0.027 0.000 2.058 347 E HA -0.174 4.176 4.350 0.001 0.000 0.194 347 E C 1.961 178.574 176.600 0.023 0.000 0.997 347 E CA 1.542 57.954 56.400 0.019 0.000 0.801 347 E CB 0.068 29.767 29.700 -0.001 0.000 0.746 347 E HN 0.404 nan 8.360 nan 0.000 0.450 348 A N 0.619 123.459 122.820 0.034 0.000 1.902 348 A HA -0.164 4.156 4.320 0.001 0.000 0.217 348 A C 2.034 179.632 177.584 0.023 0.000 1.181 348 A CA 1.334 53.385 52.037 0.023 0.000 0.623 348 A CB -0.952 18.074 19.000 0.044 0.000 0.818 348 A HN 0.531 nan 8.150 nan 0.000 0.443 349 F N 0.907 120.819 119.950 -0.063 0.000 2.102 349 F HA -0.178 4.349 4.527 0.001 0.000 0.298 349 F C 2.211 177.922 175.800 -0.148 0.000 1.105 349 F CA 2.294 60.245 58.000 -0.081 0.000 1.239 349 F CB -0.285 38.687 39.000 -0.047 0.000 0.991 349 F HN 0.358 nan 8.300 nan 0.000 0.474 350 E N -0.293 119.935 120.200 0.045 0.000 2.085 350 E HA -0.327 4.024 4.350 0.001 0.000 0.194 350 E C 2.215 178.698 176.600 -0.196 0.000 0.994 350 E CA 1.529 57.883 56.400 -0.075 0.000 0.801 350 E CB -0.391 29.322 29.700 0.021 0.000 0.743 350 E HN 0.605 nan 8.360 nan 0.000 0.453 351 Q N 0.522 120.230 119.800 -0.154 0.000 2.079 351 Q HA -0.163 4.178 4.340 0.001 0.000 0.200 351 Q C 2.124 177.968 176.000 -0.260 0.000 0.974 351 Q CA 1.407 57.114 55.803 -0.161 0.000 0.840 351 Q CB -0.116 28.560 28.738 -0.103 0.000 0.898 351 Q HN 0.240 nan 8.270 nan 0.000 0.430 352 A N 0.941 123.542 122.820 -0.365 0.000 1.930 352 A HA -0.176 4.145 4.320 0.001 0.000 0.217 352 A C 1.800 178.900 177.584 -0.806 0.000 1.175 352 A CA 1.460 53.193 52.037 -0.507 0.000 0.627 352 A CB -0.418 18.291 19.000 -0.485 0.000 0.815 352 A HN 0.512 nan 8.150 nan 0.000 0.443 353 E N -0.511 119.123 120.200 -0.943 0.000 2.208 353 E HA -0.176 4.175 4.350 0.001 0.000 0.193 353 E C 2.218 178.539 176.600 -0.464 0.000 0.988 353 E CA 1.141 57.021 56.400 -0.868 0.000 0.828 353 E CB -0.130 29.108 29.700 -0.769 0.000 0.763 353 E HN 0.827 nan 8.360 nan 0.000 0.478 354 R N 1.376 121.674 120.500 -0.337 0.000 2.161 354 R HA 0.067 4.408 4.340 0.001 0.000 0.213 354 R C 0.646 176.864 176.300 -0.136 0.000 1.055 354 R CA 0.278 56.263 56.100 -0.193 0.000 0.996 354 R CB -0.144 30.078 30.300 -0.130 0.000 0.901 354 R HN -0.175 nan 8.270 nan 0.000 0.456 355 K N 2.987 123.286 120.400 -0.168 0.000 2.436 355 K HA 0.133 4.454 4.320 0.001 0.000 0.275 355 K C -2.117 174.434 176.600 -0.081 0.000 0.999 355 K CA -1.700 54.523 56.287 -0.106 0.000 0.980 355 K CB 0.534 32.966 32.500 -0.113 0.000 0.919 355 K HN 0.100 nan 8.250 nan 0.000 0.484 356 P HA 0.035 nan 4.420 nan 0.000 0.273 356 P C -0.841 176.399 177.300 -0.100 0.000 1.250 356 P CA -0.265 62.819 63.100 -0.027 0.000 0.793 356 P CB 0.634 32.338 31.700 0.006 0.000 1.011 357 K N 0.607 120.866 120.400 -0.235 0.000 2.102 357 K HA 0.428 4.748 4.320 0.001 0.000 0.244 357 K C -2.174 174.397 176.600 -0.047 0.000 1.021 357 K CA -2.184 53.939 56.287 -0.274 0.000 0.913 357 K CB -1.048 30.973 32.500 -0.800 0.000 1.062 357 K HN 0.304 nan 8.250 nan 0.000 0.485 358 P HA 0.026 nan 4.420 nan 0.000 0.274 358 P C -0.183 177.282 177.300 0.274 0.000 1.237 358 P CA -0.442 62.746 63.100 0.146 0.000 0.793 358 P CB 0.342 32.120 31.700 0.130 0.000 0.977 359 N N 2.342 121.160 118.700 0.197 0.000 2.359 359 N HA -0.047 4.694 4.740 0.001 0.000 0.261 359 N C -1.476 174.139 175.510 0.176 0.000 1.267 359 N CA -0.945 52.219 53.050 0.191 0.000 0.864 359 N CB -0.055 38.505 38.487 0.121 0.000 1.063 359 N HN 0.179 nan 8.380 nan 0.000 0.474 360 P HA -0.104 nan 4.420 nan 0.000 0.218 360 P C 0.828 178.196 177.300 0.113 0.000 1.146 360 P CA 0.885 63.998 63.100 0.023 0.000 0.813 360 P CB 0.270 31.894 31.700 -0.127 0.000 0.778 361 N N -0.448 118.345 118.700 0.154 0.000 2.184 361 N HA -0.152 4.589 4.740 0.001 0.000 0.190 361 N C 1.471 177.135 175.510 0.255 0.000 1.011 361 N CA 1.033 54.224 53.050 0.234 0.000 0.867 361 N CB -0.872 37.696 38.487 0.133 0.000 0.993 361 N HN 0.244 nan 8.380 nan 0.000 0.433 362 L N 0.710 122.025 121.223 0.155 0.000 2.633 362 L HA -0.021 4.319 4.340 0.001 0.000 0.235 362 L C 2.125 179.031 176.870 0.060 0.000 1.163 362 L CA 0.049 54.959 54.840 0.116 0.000 0.859 362 L CB -0.276 41.842 42.059 0.098 0.000 0.973 362 L HN 0.209 nan 8.230 nan 0.000 0.451 363 L N -1.032 120.187 121.223 -0.006 0.000 2.191 363 L HA -0.191 4.150 4.340 0.001 0.000 0.212 363 L C 1.816 178.489 176.870 -0.329 0.000 1.103 363 L CA 1.475 56.175 54.840 -0.232 0.000 0.769 363 L CB -0.026 41.769 42.059 -0.439 0.000 0.908 363 L HN 0.144 nan 8.230 nan 0.000 0.438 364 F N -0.863 119.098 119.950 0.018 0.000 2.678 364 F HA 0.141 4.669 4.527 0.001 0.000 0.291 364 F C 1.718 177.538 175.800 0.034 0.000 1.123 364 F CA 0.026 58.040 58.000 0.023 0.000 1.395 364 F CB -0.136 38.877 39.000 0.021 0.000 1.121 364 F HN 0.054 nan 8.300 nan 0.000 0.592 365 S N -0.533 115.277 115.700 0.183 0.000 2.632 365 S HA 0.227 4.697 4.470 0.001 0.000 0.267 365 S C 0.257 174.906 174.600 0.082 0.000 1.276 365 S CA -0.437 57.842 58.200 0.132 0.000 0.998 365 S CB 1.138 64.403 63.200 0.108 0.000 0.953 365 S HN 0.342 nan 8.310 nan 0.000 0.547 366 D N -0.940 119.506 120.400 0.076 0.000 3.046 366 D HA -0.142 4.499 4.640 0.001 0.000 0.210 366 D C 0.952 177.251 176.300 -0.001 0.000 1.124 366 D CA 0.964 54.990 54.000 0.043 0.000 0.986 366 D CB -1.941 38.877 40.800 0.029 0.000 1.118 366 D HN 0.341 nan 8.370 nan 0.000 0.416 367 V N -0.880 119.034 119.914 -0.000 0.000 2.307 367 V HA -0.159 3.962 4.120 0.001 0.000 0.245 367 V C 1.195 177.078 176.094 -0.351 0.000 1.045 367 V CA 1.730 63.950 62.300 -0.134 0.000 1.024 367 V CB -0.278 31.515 31.823 -0.051 0.000 0.651 367 V HN 0.224 nan 8.190 nan 0.000 0.449 368 Y N -1.563 118.759 120.300 0.038 0.000 2.650 368 Y HA 0.332 4.883 4.550 0.001 0.000 0.331 368 Y C 1.387 177.307 175.900 0.034 0.000 1.082 368 Y CA -0.623 57.496 58.100 0.033 0.000 1.171 368 Y CB 1.025 39.503 38.460 0.031 0.000 1.326 368 Y HN -0.195 nan 8.280 nan 0.000 0.513 369 Q N 0.511 120.430 119.800 0.200 0.000 1.993 369 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 369 Q C 0.512 176.582 176.000 0.115 0.000 0.984 369 Q CA 1.489 57.363 55.803 0.119 0.000 0.837 369 Q CB -0.040 28.754 28.738 0.094 0.000 0.902 369 Q HN 0.762 nan 8.270 nan 0.000 0.423 370 E N 0.247 120.518 120.200 0.118 0.000 2.385 370 E HA 0.067 4.417 4.350 0.001 0.000 0.254 370 E C -0.547 176.121 176.600 0.114 0.000 1.228 370 E CA -0.284 56.167 56.400 0.084 0.000 0.956 370 E CB 0.514 30.242 29.700 0.047 0.000 1.116 370 E HN 0.266 nan 8.360 nan 0.000 0.507 371 M N 1.238 120.885 119.600 0.078 0.000 2.101 371 M HA 0.324 4.804 4.480 0.001 0.000 0.340 371 M C -2.432 173.887 176.300 0.033 0.000 1.057 371 M CA -2.170 53.185 55.300 0.092 0.000 0.984 371 M CB 1.759 34.405 32.600 0.077 0.000 1.560 371 M HN 0.194 nan 8.290 nan 0.000 0.435 372 P HA 0.054 nan 4.420 nan 0.000 0.267 372 P C -0.184 177.101 177.300 -0.025 0.000 1.200 372 P CA 0.153 63.216 63.100 -0.062 0.000 0.772 372 P CB 0.683 32.311 31.700 -0.119 0.000 0.855 373 A N 3.037 125.835 122.820 -0.037 0.000 1.948 373 A HA -0.258 4.062 4.320 0.001 0.000 0.220 373 A C 1.953 179.521 177.584 -0.026 0.000 1.177 373 A CA 1.536 53.555 52.037 -0.030 0.000 0.636 373 A CB -1.011 17.970 19.000 -0.031 0.000 0.815 373 A HN 0.527 nan 8.150 nan 0.000 0.449 374 Q N -1.230 118.558 119.800 -0.020 0.000 2.167 374 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 374 Q C 2.025 178.030 176.000 0.009 0.000 0.970 374 Q CA 1.189 56.987 55.803 -0.008 0.000 0.855 374 Q CB -0.393 28.344 28.738 -0.001 0.000 0.911 374 Q HN 0.608 nan 8.270 nan 0.000 0.438 375 L N 0.658 121.900 121.223 0.032 0.000 2.109 375 L HA -0.068 4.273 4.340 0.001 0.000 0.207 375 L C 2.469 179.322 176.870 -0.029 0.000 1.086 375 L CA 1.486 56.374 54.840 0.081 0.000 0.760 375 L CB -0.391 41.769 42.059 0.169 0.000 0.910 375 L HN 0.023 nan 8.230 nan 0.000 0.437 376 R N -0.166 120.302 120.500 -0.054 0.000 2.091 376 R HA -0.245 4.096 4.340 0.001 0.000 0.238 376 R C 2.416 178.616 176.300 -0.166 0.000 1.136 376 R CA 1.971 57.998 56.100 -0.123 0.000 0.959 376 R CB -0.265 29.994 30.300 -0.068 0.000 0.856 376 R HN 0.380 nan 8.270 nan 0.000 0.437 377 K N 0.241 120.578 120.400 -0.105 0.000 2.097 377 K HA -0.212 4.109 4.320 0.001 0.000 0.206 377 K C 2.005 178.528 176.600 -0.130 0.000 1.049 377 K CA 1.826 58.056 56.287 -0.094 0.000 0.933 377 K CB 0.016 32.486 32.500 -0.049 0.000 0.717 377 K HN 0.345 nan 8.250 nan 0.000 0.442 378 Q N 0.253 119.972 119.800 -0.134 0.000 2.079 378 Q HA -0.208 4.133 4.340 0.001 0.000 0.200 378 Q C 2.246 177.975 176.000 -0.453 0.000 0.974 378 Q CA 1.641 57.370 55.803 -0.123 0.000 0.840 378 Q CB -0.030 28.769 28.738 0.101 0.000 0.898 378 Q HN 0.442 nan 8.270 nan 0.000 0.430 379 Q N 0.904 120.110 119.800 -0.989 0.000 2.096 379 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 379 Q C 1.577 177.266 176.000 -0.518 0.000 0.982 379 Q CA 1.488 56.471 55.803 -1.367 0.000 0.850 379 Q CB 0.148 28.220 28.738 -1.109 0.000 0.901 379 Q HN 0.399 nan 8.270 nan 0.000 0.422 380 E N -0.409 119.603 120.200 -0.314 0.000 2.106 380 E HA -0.157 4.194 4.350 0.001 0.000 0.192 380 E C 2.014 178.553 176.600 -0.102 0.000 0.984 380 E CA 1.051 57.355 56.400 -0.160 0.000 0.806 380 E CB -0.084 29.549 29.700 -0.112 0.000 0.750 380 E HN 0.215 nan 8.360 nan 0.000 0.458 381 S N 0.744 116.383 115.700 -0.102 0.000 2.368 381 S HA -0.158 4.313 4.470 0.001 0.000 0.225 381 S C 1.995 176.600 174.600 0.008 0.000 1.030 381 S CA 0.861 59.042 58.200 -0.031 0.000 0.999 381 S CB -0.147 63.037 63.200 -0.026 0.000 0.844 381 S HN 0.208 nan 8.310 nan 0.000 0.459 382 L N 1.953 123.165 121.223 -0.018 0.000 2.046 382 L HA 0.102 4.443 4.340 0.001 0.000 0.208 382 L C 2.538 179.428 176.870 0.034 0.000 1.077 382 L CA 2.171 57.036 54.840 0.041 0.000 0.747 382 L CB -1.317 40.818 42.059 0.127 0.000 0.896 382 L HN 0.347 nan 8.230 nan 0.000 0.432 383 A N -0.518 122.292 122.820 -0.017 0.000 1.902 383 A HA -0.218 4.103 4.320 0.001 0.000 0.217 383 A C 2.439 180.027 177.584 0.006 0.000 1.181 383 A CA 1.786 53.814 52.037 -0.016 0.000 0.623 383 A CB -0.550 18.426 19.000 -0.039 0.000 0.818 383 A HN 0.505 nan 8.150 nan 0.000 0.443 384 R N -1.832 118.681 120.500 0.022 0.000 2.081 384 R HA -0.162 4.179 4.340 0.001 0.000 0.235 384 R C 2.253 178.606 176.300 0.088 0.000 1.131 384 R CA 1.646 57.771 56.100 0.041 0.000 0.960 384 R CB -0.532 29.797 30.300 0.049 0.000 0.856 384 R HN 0.799 nan 8.270 nan 0.000 0.436 385 H N 0.836 119.932 119.070 0.044 0.000 2.352 385 H HA -0.058 4.499 4.556 0.001 0.000 0.299 385 H C 1.841 177.247 175.328 0.129 0.000 1.097 385 H CA 1.625 57.749 56.048 0.128 0.000 1.311 385 H CB -0.105 29.679 29.762 0.037 0.000 1.377 385 H HN 0.069 nan 8.280 nan 0.000 0.504 386 L N -0.137 121.077 121.223 -0.015 0.000 2.217 386 L HA -0.120 4.221 4.340 0.001 0.000 0.211 386 L C 2.499 179.336 176.870 -0.055 0.000 1.107 386 L CA 0.825 55.611 54.840 -0.090 0.000 0.783 386 L CB -0.384 41.614 42.059 -0.101 0.000 0.919 386 L HN 0.421 nan 8.230 nan 0.000 0.442 387 Q N -0.408 119.365 119.800 -0.045 0.000 2.061 387 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 387 Q C 2.111 178.046 176.000 -0.108 0.000 0.984 387 Q CA 2.154 57.922 55.803 -0.058 0.000 0.846 387 Q CB -0.143 28.567 28.738 -0.045 0.000 0.902 387 Q HN 0.467 nan 8.270 nan 0.000 0.421 388 T N -0.828 113.623 114.554 -0.171 0.000 2.894 388 T HA -0.047 4.304 4.350 0.001 0.000 0.258 388 T C 0.624 175.041 174.700 -0.472 0.000 1.043 388 T CA 0.892 62.763 62.100 -0.382 0.000 1.141 388 T CB -0.011 68.516 68.868 -0.569 0.000 0.873 388 T HN 0.257 nan 8.240 nan 0.000 0.449 389 Y N 0.398 120.622 120.300 -0.128 0.000 2.584 389 Y HA 0.439 4.990 4.550 0.001 0.000 0.254 389 Y C 2.093 178.097 175.900 0.172 0.000 1.177 389 Y CA -0.981 57.138 58.100 0.032 0.000 1.216 389 Y CB -0.067 38.328 38.460 -0.108 0.000 1.172 389 Y HN 0.193 nan 8.280 nan 0.000 0.529 390 G N 0.803 109.689 108.800 0.143 0.000 2.448 390 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 390 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 390 G C 1.519 176.520 174.900 0.169 0.000 1.127 390 G CA 1.095 46.308 45.100 0.189 0.000 0.766 390 G HN 0.622 nan 8.290 nan 0.000 0.552 391 E N 0.080 120.261 120.200 -0.032 0.000 2.267 391 E HA -0.216 4.135 4.350 0.001 0.000 0.197 391 E C 1.364 177.854 176.600 -0.183 0.000 0.998 391 E CA 1.025 57.328 56.400 -0.162 0.000 0.830 391 E CB -0.471 29.037 29.700 -0.319 0.000 0.751 391 E HN 0.529 nan 8.360 nan 0.000 0.491 392 H N -0.960 118.161 119.070 0.086 0.000 2.539 392 H HA 0.155 4.712 4.556 0.001 0.000 0.269 392 H C -0.379 174.689 175.328 -0.434 0.000 0.980 392 H CA 0.300 56.257 56.048 -0.152 0.000 1.152 392 H CB -0.103 29.536 29.762 -0.205 0.000 1.407 392 H HN 0.196 nan 8.280 nan 0.000 0.564 393 Y N 1.011 121.384 120.300 0.121 0.000 2.509 393 Y HA 0.293 4.844 4.550 0.001 0.000 0.341 393 Y C -1.806 174.140 175.900 0.076 0.000 1.038 393 Y CA -2.900 55.251 58.100 0.084 0.000 1.089 393 Y CB 1.452 39.944 38.460 0.053 0.000 1.241 393 Y HN -0.089 nan 8.280 nan 0.000 0.468 394 P HA 0.153 nan 4.420 nan 0.000 0.220 394 P C 0.101 177.603 177.300 0.337 0.000 1.806 394 P CA 0.342 63.588 63.100 0.243 0.000 0.976 394 P CB -0.165 31.701 31.700 0.276 0.000 1.952 395 L N -0.299 121.073 121.223 0.249 0.000 2.478 395 L HA -0.061 4.279 4.340 0.001 0.000 0.223 395 L C 1.881 178.902 176.870 0.252 0.000 1.140 395 L CA 0.463 55.455 54.840 0.254 0.000 0.842 395 L CB -0.584 41.557 42.059 0.136 0.000 0.953 395 L HN 0.057 nan 8.230 nan 0.000 0.452 396 D N 0.184 120.691 120.400 0.180 0.000 2.204 396 D HA -0.251 4.389 4.640 0.001 0.000 0.189 396 D C 1.480 177.727 176.300 -0.088 0.000 1.006 396 D CA 1.623 55.643 54.000 0.034 0.000 0.855 396 D CB -0.058 40.786 40.800 0.072 0.000 0.946 396 D HN 0.362 nan 8.370 nan 0.000 0.448 397 H N -1.739 117.390 119.070 0.098 0.000 2.475 397 H HA 0.171 4.728 4.556 0.001 0.000 0.276 397 H C -0.418 174.812 175.328 -0.163 0.000 1.126 397 H CA -0.315 55.709 56.048 -0.039 0.000 1.023 397 H CB -0.173 29.525 29.762 -0.105 0.000 1.669 397 H HN 0.043 nan 8.280 nan 0.000 0.573 398 F N 1.229 121.238 119.950 0.098 0.000 2.404 398 F HA 0.113 4.640 4.527 0.001 0.000 0.339 398 F C 0.963 176.792 175.800 0.047 0.000 1.105 398 F CA -0.886 57.161 58.000 0.077 0.000 1.087 398 F CB 1.028 40.074 39.000 0.076 0.000 1.143 398 F HN 0.057 nan 8.300 nan 0.000 0.491 399 D N 2.990 123.508 120.400 0.197 0.000 2.449 399 D HA 0.153 4.794 4.640 0.001 0.000 0.236 399 D C -0.073 176.304 176.300 0.129 0.000 1.149 399 D CA 0.639 54.713 54.000 0.123 0.000 0.878 399 D CB 0.515 41.371 40.800 0.093 0.000 1.198 399 D HN 0.369 nan 8.370 nan 0.000 0.446 400 K N 0.000 120.448 120.400 0.080 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.324 56.287 0.061 0.000 0.838 400 K CB 0.000 32.532 32.500 0.054 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543