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 1wci_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGQYRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRIGHHSTSD DSSAYRXXXX DATA SEQUENCE XXXWDKQDHP 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 0.000 176.544 176.600 -0.093 0.000 0.988 6 K CA 0.000 56.292 56.287 0.009 0.000 0.838 6 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 7 P HA 0.084 nan 4.420 nan 0.000 0.268 7 P C -0.292 176.836 177.300 -0.286 0.000 1.205 7 P CA -0.253 62.525 63.100 -0.538 0.000 0.771 7 P CB 0.637 31.954 31.700 -0.639 0.000 0.858 8 Q N 0.868 120.423 119.800 -0.409 0.000 2.189 8 Q HA 0.199 4.540 4.340 0.001 0.000 0.223 8 Q C -0.143 175.688 176.000 -0.282 0.000 0.828 8 Q CA -0.091 55.523 55.803 -0.315 0.000 0.967 8 Q CB 0.076 28.640 28.738 -0.290 0.000 1.139 8 Q HN 0.465 nan 8.270 nan 0.000 0.497 9 F N 2.989 122.911 119.950 -0.046 0.000 2.538 9 F HA 0.086 4.613 4.527 0.001 0.000 0.371 9 F C -0.777 175.000 175.800 -0.039 0.000 1.087 9 F CA -1.414 56.567 58.000 -0.032 0.000 1.250 9 F CB 0.103 39.085 39.000 -0.031 0.000 1.110 9 F HN -0.027 nan 8.300 nan 0.000 0.570 10 P HA -0.073 nan 4.420 nan 0.000 0.220 10 P C 1.575 178.911 177.300 0.060 0.000 1.148 10 P CA 1.227 64.368 63.100 0.068 0.000 0.803 10 P CB 0.005 31.735 31.700 0.050 0.000 0.782 11 G N -0.676 108.172 108.800 0.079 0.000 2.572 11 G HA2 0.257 4.217 3.960 0.001 0.000 0.216 11 G HA3 0.257 4.217 3.960 0.001 0.000 0.216 11 G C 0.563 175.467 174.900 0.007 0.000 1.133 11 G CA 0.698 45.814 45.100 0.027 0.000 0.791 11 G HN 0.629 nan 8.290 nan 0.000 0.538 12 A N -1.052 121.781 122.820 0.022 0.000 2.609 12 A HA 0.703 5.023 4.320 0.001 0.000 0.291 12 A C -0.734 176.849 177.584 -0.002 0.000 1.096 12 A CA -0.236 51.798 52.037 -0.005 0.000 0.684 12 A CB 1.260 20.243 19.000 -0.030 0.000 1.282 12 A HN 0.463 nan 8.150 nan 0.000 0.412 13 S N 0.133 115.819 115.700 -0.024 0.000 2.498 13 S HA 0.757 5.228 4.470 0.001 0.000 0.324 13 S C -0.378 174.191 174.600 -0.052 0.000 1.071 13 S CA 0.401 58.579 58.200 -0.036 0.000 1.113 13 S CB 0.191 63.372 63.200 -0.032 0.000 0.976 13 S HN 2.306 nan 8.310 nan 0.000 0.462 14 A N 4.149 126.923 122.820 -0.077 0.000 2.601 14 A HA 0.704 5.025 4.320 0.001 0.000 0.291 14 A C -1.050 176.442 177.584 -0.155 0.000 1.075 14 A CA -0.881 51.099 52.037 -0.095 0.000 0.671 14 A CB 0.889 19.838 19.000 -0.086 0.000 1.277 14 A HN 0.652 nan 8.150 nan 0.000 0.417 15 E N -0.043 120.080 120.200 -0.130 0.000 2.312 15 E HA 0.514 4.864 4.350 0.001 0.000 0.259 15 E C -1.006 175.480 176.600 -0.190 0.000 1.122 15 E CA -0.249 56.060 56.400 -0.152 0.000 0.922 15 E CB 0.509 30.183 29.700 -0.043 0.000 1.109 15 E HN 0.422 nan 8.360 nan 0.000 0.442 16 F N 0.656 120.621 119.950 0.025 0.000 2.410 16 F HA 0.315 4.842 4.527 0.001 0.000 0.334 16 F C 0.717 176.519 175.800 0.002 0.000 1.134 16 F CA -0.274 57.740 58.000 0.023 0.000 1.227 16 F CB 0.452 39.468 39.000 0.027 0.000 1.194 16 F HN 0.200 nan 8.300 nan 0.000 0.571 17 I N 1.860 122.566 120.570 0.227 0.000 2.545 17 I HA 0.245 4.415 4.170 0.001 0.000 0.292 17 I C -0.342 175.819 176.117 0.073 0.000 1.040 17 I CA -0.681 60.682 61.300 0.105 0.000 1.068 17 I CB 1.665 39.691 38.000 0.043 0.000 1.251 17 I HN 0.678 nan 8.210 nan 0.000 0.424 18 D N 6.196 126.618 120.400 0.037 0.000 2.342 18 D HA 0.063 4.703 4.640 0.001 0.000 0.221 18 D C -0.405 175.890 176.300 -0.009 0.000 1.101 18 D CA -0.061 53.940 54.000 0.003 0.000 0.837 18 D CB 0.136 40.932 40.800 -0.007 0.000 0.938 18 D HN 0.470 nan 8.370 nan 0.000 0.508 19 K N -0.090 120.303 120.400 -0.010 0.000 2.469 19 K HA 0.414 4.734 4.320 0.001 0.000 0.254 19 K C -0.988 175.586 176.600 -0.044 0.000 0.939 19 K CA -1.075 55.200 56.287 -0.020 0.000 0.812 19 K CB 2.202 34.696 32.500 -0.009 0.000 1.301 19 K HN 0.009 nan 8.250 nan 0.000 0.433 20 L N 2.257 123.448 121.223 -0.053 0.000 2.315 20 L HA 0.211 4.552 4.340 0.001 0.000 0.283 20 L C -0.960 175.844 176.870 -0.109 0.000 1.089 20 L CA 0.254 55.026 54.840 -0.114 0.000 0.833 20 L CB 0.274 42.282 42.059 -0.085 0.000 1.170 20 L HN 0.717 nan 8.230 nan 0.000 0.442 21 E N 5.300 125.388 120.200 -0.187 0.000 2.302 21 E HA 0.254 4.604 4.350 0.001 0.000 0.263 21 E C -1.382 175.104 176.600 -0.190 0.000 0.897 21 E CA -0.556 55.786 56.400 -0.096 0.000 0.809 21 E CB 1.545 31.223 29.700 -0.038 0.000 1.270 21 E HN 0.368 nan 8.360 nan 0.000 0.410 22 F N 1.888 121.837 119.950 -0.002 0.000 2.429 22 F HA 0.218 4.745 4.527 0.000 0.000 0.348 22 F C 0.655 176.451 175.800 -0.006 0.000 1.109 22 F CA -0.468 57.529 58.000 -0.006 0.000 1.232 22 F CB 0.433 39.429 39.000 -0.006 0.000 1.157 22 F HN 0.347 nan 8.300 nan 0.000 0.564 23 I N 2.811 123.477 120.570 0.160 0.000 2.396 23 I HA 0.103 4.274 4.170 0.001 0.000 0.289 23 I C -0.138 176.039 176.117 0.100 0.000 1.056 23 I CA 0.048 61.401 61.300 0.089 0.000 1.365 23 I CB 0.499 38.524 38.000 0.042 0.000 1.407 23 I HN 0.509 nan 8.210 nan 0.000 0.509 24 Q N 7.141 126.985 119.800 0.073 0.000 2.235 24 Q HA 0.482 4.822 4.340 0.001 0.000 0.250 24 Q C -2.092 173.928 176.000 0.033 0.000 0.909 24 Q CA -1.790 54.044 55.803 0.051 0.000 0.910 24 Q CB 0.475 29.240 28.738 0.044 0.000 1.223 24 Q HN 0.397 nan 8.270 nan 0.000 0.432 25 P HA 0.086 nan 4.420 nan 0.000 0.275 25 P C -0.990 176.322 177.300 0.020 0.000 1.228 25 P CA -0.423 62.689 63.100 0.019 0.000 0.786 25 P CB 0.584 32.295 31.700 0.019 0.000 0.927 26 N N 1.906 120.617 118.700 0.017 0.000 2.918 26 N HA 0.090 4.830 4.740 0.001 0.000 0.247 26 N C 0.522 176.046 175.510 0.024 0.000 1.117 26 N CA -0.119 52.943 53.050 0.020 0.000 1.005 26 N CB 0.889 39.386 38.487 0.016 0.000 1.297 26 N HN 0.102 nan 8.380 nan 0.000 0.513 27 V N 0.850 120.781 119.914 0.030 0.000 2.672 27 V HA -0.032 4.088 4.120 0.001 0.000 0.242 27 V C 2.014 178.134 176.094 0.044 0.000 1.059 27 V CA 0.432 62.756 62.300 0.040 0.000 1.081 27 V CB -0.009 31.844 31.823 0.050 0.000 0.752 27 V HN 0.354 nan 8.190 nan 0.000 0.472 28 I N 0.297 120.889 120.570 0.037 0.000 2.226 28 I HA -0.103 4.068 4.170 0.001 0.000 0.245 28 I C 1.346 177.484 176.117 0.035 0.000 1.100 28 I CA 1.271 62.593 61.300 0.036 0.000 1.374 28 I CB -0.398 37.620 38.000 0.029 0.000 1.057 28 I HN 0.118 nan 8.210 nan 0.000 0.413 29 S N 1.082 116.801 115.700 0.031 0.000 2.891 29 S HA 0.537 5.008 4.470 0.001 0.000 0.186 29 S C 0.562 175.179 174.600 0.028 0.000 1.401 29 S CA -0.485 57.733 58.200 0.029 0.000 1.035 29 S CB -0.020 63.195 63.200 0.024 0.000 1.293 29 S HN 0.395 nan 8.310 nan 0.000 0.493 30 G N 1.180 109.999 108.800 0.033 0.000 2.588 30 G HA2 0.496 4.456 3.960 0.001 0.000 0.278 30 G HA3 0.496 4.456 3.960 0.001 0.000 0.278 30 G C 0.045 174.960 174.900 0.025 0.000 1.307 30 G CA -0.848 44.269 45.100 0.028 0.000 1.016 30 G HN 0.584 nan 8.290 nan 0.000 0.503 31 I N 2.630 123.210 120.570 0.017 0.000 2.668 31 I HA 0.059 4.230 4.170 0.001 0.000 0.285 31 I C -1.287 174.848 176.117 0.030 0.000 1.168 31 I CA -0.978 60.332 61.300 0.016 0.000 1.424 31 I CB 0.821 38.823 38.000 0.003 0.000 1.377 31 I HN 0.291 nan 8.210 nan 0.000 0.560 32 P HA 0.164 nan 4.420 nan 0.000 0.272 32 P C -0.656 176.688 177.300 0.073 0.000 1.240 32 P CA -0.069 63.064 63.100 0.055 0.000 0.791 32 P CB 0.832 32.566 31.700 0.057 0.000 0.978 33 I N 1.606 122.228 120.570 0.087 0.000 2.307 33 I HA 0.148 4.318 4.170 0.001 0.000 0.289 33 I C 0.335 176.541 176.117 0.149 0.000 1.021 33 I CA -1.000 60.363 61.300 0.104 0.000 1.224 33 I CB 0.239 38.291 38.000 0.088 0.000 1.376 33 I HN 0.297 nan 8.210 nan 0.000 0.470 34 Y N 8.293 128.611 120.300 0.029 0.000 2.544 34 Y HA 0.274 4.824 4.550 0.000 0.000 0.330 34 Y C 0.161 176.090 175.900 0.048 0.000 1.136 34 Y CA -0.174 57.947 58.100 0.035 0.000 1.417 34 Y CB 0.302 38.779 38.460 0.029 0.000 1.229 34 Y HN 0.557 nan 8.280 nan 0.000 0.532 35 R N 4.874 125.163 120.500 -0.353 0.000 2.604 35 R HA 0.546 4.886 4.340 0.001 0.000 0.281 35 R C -1.566 174.485 176.300 -0.415 0.000 1.020 35 R CA -0.621 55.273 56.100 -0.343 0.000 0.899 35 R CB 1.477 31.714 30.300 -0.105 0.000 1.205 35 R HN 0.629 nan 8.270 nan 0.000 0.450 36 V N 3.737 123.448 119.914 -0.340 0.000 2.908 36 V HA 0.171 4.291 4.120 0.001 0.000 0.240 36 V C 0.790 176.850 176.094 -0.056 0.000 1.117 36 V CA 0.917 63.096 62.300 -0.202 0.000 1.133 36 V CB 0.199 31.947 31.823 -0.125 0.000 0.857 36 V HN 0.783 nan 8.190 nan 0.000 0.478 37 M N 0.800 120.389 119.600 -0.017 0.000 2.535 37 M HA 0.662 5.142 4.480 0.001 0.000 0.314 37 M C -0.929 175.380 176.300 0.015 0.000 1.153 37 M CA -0.894 54.425 55.300 0.030 0.000 0.924 37 M CB 1.849 34.505 32.600 0.093 0.000 1.710 37 M HN 0.199 nan 8.290 nan 0.000 0.451 38 D N 1.787 122.201 120.400 0.024 0.000 2.414 38 D HA 0.217 4.857 4.640 0.001 0.000 0.251 38 D C 0.442 176.759 176.300 0.028 0.000 1.252 38 D CA -0.404 53.605 54.000 0.014 0.000 0.999 38 D CB 0.641 41.442 40.800 0.002 0.000 1.093 38 D HN 0.751 nan 8.370 nan 0.000 0.515 39 R N -1.327 119.184 120.500 0.017 0.000 2.237 39 R HA -0.043 4.297 4.340 0.001 0.000 0.219 39 R C 1.185 177.504 176.300 0.032 0.000 1.080 39 R CA 0.745 56.867 56.100 0.037 0.000 0.995 39 R CB -0.052 30.256 30.300 0.013 0.000 0.875 39 R HN 0.407 nan 8.270 nan 0.000 0.462 40 Q N -0.436 119.344 119.800 -0.033 0.000 2.280 40 Q HA 0.112 4.452 4.340 0.001 0.000 0.202 40 Q C 0.695 176.679 176.000 -0.026 0.000 0.903 40 Q CA 0.488 56.199 55.803 -0.153 0.000 0.948 40 Q CB 1.146 29.779 28.738 -0.174 0.000 1.058 40 Q HN 0.503 nan 8.270 nan 0.000 0.493 41 G N 1.362 110.221 108.800 0.099 0.000 2.179 41 G HA2 -0.236 3.724 3.960 0.001 0.000 0.257 41 G HA3 -0.236 3.724 3.960 0.001 0.000 0.257 41 G C 0.041 175.065 174.900 0.207 0.000 1.010 41 G CA 0.119 45.334 45.100 0.192 0.000 0.736 41 G HN 0.232 nan 8.290 nan 0.000 0.513 42 Q N -0.043 119.823 119.800 0.110 0.000 2.243 42 Q HA 0.462 4.802 4.340 0.001 0.000 0.252 42 Q C 0.840 176.900 176.000 0.100 0.000 0.909 42 Q CA -0.837 55.024 55.803 0.097 0.000 0.922 42 Q CB 1.331 30.088 28.738 0.031 0.000 1.215 42 Q HN 0.287 nan 8.270 nan 0.000 0.427 43 I N 3.461 124.097 120.570 0.110 0.000 2.598 43 I HA -0.077 4.094 4.170 0.001 0.000 0.284 43 I C 1.628 177.761 176.117 0.025 0.000 1.140 43 I CA 0.385 61.718 61.300 0.055 0.000 1.420 43 I CB -0.098 37.920 38.000 0.029 0.000 1.387 43 I HN 0.669 nan 8.210 nan 0.000 0.553 44 I N 4.707 125.283 120.570 0.009 0.000 2.480 44 I HA -0.101 4.070 4.170 0.001 0.000 0.251 44 I C 0.757 176.881 176.117 0.011 0.000 1.124 44 I CA 0.888 62.192 61.300 0.007 0.000 1.444 44 I CB -0.015 37.983 38.000 -0.003 0.000 1.098 44 I HN 0.592 nan 8.210 nan 0.000 0.428 45 N N 0.133 118.838 118.700 0.009 0.000 2.577 45 N HA 0.215 4.956 4.740 0.001 0.000 0.275 45 N C -2.134 173.387 175.510 0.017 0.000 1.091 45 N CA -1.988 51.076 53.050 0.023 0.000 0.843 45 N CB 1.511 40.022 38.487 0.040 0.000 1.295 45 N HN -0.268 nan 8.380 nan 0.000 0.530 46 P HA -0.202 nan 4.420 nan 0.000 0.218 46 P C 1.133 178.457 177.300 0.040 0.000 1.152 46 P CA 1.551 64.671 63.100 0.033 0.000 0.857 46 P CB 0.226 31.961 31.700 0.058 0.000 0.787 47 S N -1.516 114.212 115.700 0.047 0.000 2.507 47 S HA -0.097 4.374 4.470 0.001 0.000 0.235 47 S C 1.518 176.148 174.600 0.051 0.000 0.988 47 S CA 0.858 59.092 58.200 0.056 0.000 0.944 47 S CB -0.700 62.532 63.200 0.052 0.000 0.762 47 S HN 0.123 nan 8.310 nan 0.000 0.526 48 E N 1.154 121.377 120.200 0.039 0.000 2.474 48 E HA 0.167 4.518 4.350 0.001 0.000 0.195 48 E C -0.291 176.291 176.600 -0.030 0.000 1.039 48 E CA -0.005 56.432 56.400 0.063 0.000 0.881 48 E CB -0.165 29.613 29.700 0.130 0.000 0.970 48 E HN 0.560 nan 8.360 nan 0.000 0.486 49 D N 2.370 122.681 120.400 -0.148 0.000 2.371 49 D HA 0.001 4.641 4.640 0.001 0.000 0.256 49 D C -1.411 174.643 176.300 -0.411 0.000 1.193 49 D CA -1.797 51.962 54.000 -0.401 0.000 0.881 49 D CB 1.329 41.753 40.800 -0.627 0.000 1.143 49 D HN -0.092 nan 8.370 nan 0.000 0.473 50 P HA -0.070 nan 4.420 nan 0.000 0.237 50 P C -0.327 176.889 177.300 -0.139 0.000 1.178 50 P CA 0.148 63.145 63.100 -0.172 0.000 0.766 50 P CB -0.012 31.608 31.700 -0.133 0.000 0.876 51 H N -0.597 118.364 119.070 -0.183 0.000 2.415 51 H HA -0.135 4.422 4.556 0.000 0.000 0.323 51 H C 0.233 175.531 175.328 -0.049 0.000 1.035 51 H CA 0.202 56.201 56.048 -0.081 0.000 1.098 51 H CB -2.223 27.535 29.762 -0.007 0.000 1.575 51 H HN 0.305 nan 8.280 nan 0.000 0.387 52 L N 1.860 123.034 121.223 -0.083 0.000 2.485 52 L HA 0.098 4.439 4.340 0.001 0.000 0.275 52 L C -1.140 175.815 176.870 0.141 0.000 1.207 52 L CA -1.532 53.292 54.840 -0.027 0.000 0.855 52 L CB 0.125 42.104 42.059 -0.133 0.000 1.114 52 L HN 0.085 nan 8.230 nan 0.000 0.485 53 P HA 0.042 nan 4.420 nan 0.000 0.272 53 P C 0.222 177.454 177.300 -0.114 0.000 1.230 53 P CA -0.509 62.612 63.100 0.034 0.000 0.788 53 P CB 0.734 32.428 31.700 -0.010 0.000 0.949 54 K N 1.354 121.469 120.400 -0.475 0.000 2.059 54 K HA -0.262 4.058 4.320 0.001 0.000 0.212 54 K C 1.826 178.137 176.600 -0.481 0.000 1.050 54 K CA 2.062 57.697 56.287 -1.088 0.000 0.927 54 K CB -0.172 31.515 32.500 -1.355 0.000 0.714 54 K HN 0.507 nan 8.250 nan 0.000 0.447 55 E N 0.462 120.491 120.200 -0.286 0.000 2.110 55 E HA -0.245 4.105 4.350 0.001 0.000 0.193 55 E C 1.988 178.539 176.600 -0.082 0.000 0.988 55 E CA 1.404 57.707 56.400 -0.161 0.000 0.804 55 E CB 0.056 29.688 29.700 -0.113 0.000 0.745 55 E HN 0.245 nan 8.360 nan 0.000 0.458 56 K N -0.107 120.270 120.400 -0.038 0.000 2.057 56 K HA -0.097 4.224 4.320 0.001 0.000 0.206 56 K C 1.997 178.651 176.600 0.090 0.000 1.050 56 K CA 1.267 57.582 56.287 0.048 0.000 0.935 56 K CB 0.093 32.628 32.500 0.058 0.000 0.715 56 K HN 0.015 nan 8.250 nan 0.000 0.439 57 V N 1.549 121.526 119.914 0.105 0.000 2.358 57 V HA -0.229 3.891 4.120 0.001 0.000 0.246 57 V C 2.241 178.408 176.094 0.122 0.000 1.047 57 V CA 1.507 63.935 62.300 0.214 0.000 1.035 57 V CB -0.400 31.724 31.823 0.502 0.000 0.658 57 V HN 0.311 nan 8.190 nan 0.000 0.452 58 L N -0.107 121.126 121.223 0.016 0.000 2.083 58 L HA -0.206 4.134 4.340 0.001 0.000 0.209 58 L C 2.600 179.414 176.870 -0.093 0.000 1.083 58 L CA 1.881 56.666 54.840 -0.092 0.000 0.752 58 L CB -0.582 41.388 42.059 -0.147 0.000 0.899 58 L HN 0.317 nan 8.230 nan 0.000 0.433 59 K N 0.648 121.026 120.400 -0.037 0.000 2.057 59 K HA -0.177 4.143 4.320 0.001 0.000 0.207 59 K C 2.141 178.803 176.600 0.104 0.000 1.049 59 K CA 1.196 57.478 56.287 -0.008 0.000 0.931 59 K CB -0.061 32.438 32.500 -0.002 0.000 0.714 59 K HN 0.215 nan 8.250 nan 0.000 0.440 60 L N -0.075 121.251 121.223 0.171 0.000 2.012 60 L HA -0.227 4.113 4.340 0.001 0.000 0.210 60 L C 2.540 179.461 176.870 0.085 0.000 1.073 60 L CA 1.572 56.510 54.840 0.163 0.000 0.748 60 L CB -0.697 41.419 42.059 0.096 0.000 0.891 60 L HN 0.270 nan 8.230 nan 0.000 0.431 61 Y N 1.029 121.274 120.300 -0.092 0.000 2.133 61 Y HA -0.228 4.323 4.550 0.001 0.000 0.287 61 Y C 2.579 178.392 175.900 -0.145 0.000 1.134 61 Y CA 1.541 59.538 58.100 -0.172 0.000 1.133 61 Y CB -0.127 38.127 38.460 -0.344 0.000 0.987 61 Y HN -0.028 nan 8.280 nan 0.000 0.502 62 K N -0.406 119.803 120.400 -0.318 0.000 2.097 62 K HA -0.135 4.185 4.320 0.001 0.000 0.206 62 K C 2.232 178.851 176.600 0.031 0.000 1.049 62 K CA 1.474 57.567 56.287 -0.324 0.000 0.933 62 K CB -0.220 31.886 32.500 -0.657 0.000 0.717 62 K HN 0.228 nan 8.250 nan 0.000 0.442 63 S N 1.135 116.853 115.700 0.029 0.000 2.368 63 S HA -0.091 4.380 4.470 0.001 0.000 0.225 63 S C 1.931 176.577 174.600 0.077 0.000 1.030 63 S CA 1.171 59.438 58.200 0.111 0.000 0.999 63 S CB -0.088 63.228 63.200 0.194 0.000 0.844 63 S HN 0.252 nan 8.310 nan 0.000 0.459 64 M N 1.268 120.871 119.600 0.006 0.000 2.117 64 M HA -0.111 4.369 4.480 0.001 0.000 0.262 64 M C 2.551 178.832 176.300 -0.033 0.000 1.065 64 M CA 1.801 57.089 55.300 -0.019 0.000 1.114 64 M CB -1.305 31.264 32.600 -0.052 0.000 1.361 64 M HN 0.537 nan 8.290 nan 0.000 0.408 65 T N -1.042 113.451 114.554 -0.101 0.000 2.942 65 T HA -0.044 4.306 4.350 0.001 0.000 0.265 65 T C 1.708 176.426 174.700 0.031 0.000 1.062 65 T CA 0.496 62.566 62.100 -0.049 0.000 1.139 65 T CB -0.485 68.336 68.868 -0.078 0.000 0.883 65 T HN 0.191 nan 8.240 nan 0.000 0.468 66 L N 0.715 122.012 121.223 0.124 0.000 2.046 66 L HA 0.201 4.542 4.340 0.001 0.000 0.208 66 L C 2.248 179.121 176.870 0.005 0.000 1.077 66 L CA 1.279 56.158 54.840 0.065 0.000 0.747 66 L CB -1.075 41.099 42.059 0.190 0.000 0.896 66 L HN 0.274 nan 8.230 nan 0.000 0.432 67 L N -0.046 121.188 121.223 0.017 0.000 2.046 67 L HA -0.231 4.109 4.340 0.001 0.000 0.208 67 L C 2.336 179.222 176.870 0.028 0.000 1.077 67 L CA 1.898 56.727 54.840 -0.019 0.000 0.747 67 L CB -1.172 40.897 42.059 0.016 0.000 0.896 67 L HN 0.515 nan 8.230 nan 0.000 0.432 68 N N -1.322 117.417 118.700 0.065 0.000 2.120 68 N HA -0.190 4.551 4.740 0.001 0.000 0.188 68 N C 1.557 177.123 175.510 0.093 0.000 1.024 68 N CA 1.920 55.053 53.050 0.139 0.000 0.852 68 N CB 0.057 38.604 38.487 0.101 0.000 1.003 68 N HN 0.434 nan 8.380 nan 0.000 0.424 69 T N 1.448 116.002 114.554 -0.000 0.000 2.708 69 T HA -0.147 4.203 4.350 0.001 0.000 0.266 69 T C 1.940 176.613 174.700 -0.045 0.000 1.037 69 T CA 1.314 63.382 62.100 -0.053 0.000 1.146 69 T CB -0.160 68.632 68.868 -0.127 0.000 0.865 69 T HN 0.295 nan 8.240 nan 0.000 0.435 70 M N 0.906 120.480 119.600 -0.044 0.000 2.086 70 M HA -0.145 4.336 4.480 0.001 0.000 0.261 70 M C 1.759 178.036 176.300 -0.039 0.000 1.067 70 M CA 1.741 57.007 55.300 -0.058 0.000 1.116 70 M CB -0.196 32.345 32.600 -0.098 0.000 1.348 70 M HN 0.028 nan 8.290 nan 0.000 0.407 71 D N 0.271 120.706 120.400 0.059 0.000 2.116 71 D HA -0.184 4.456 4.640 0.001 0.000 0.193 71 D C 2.039 178.423 176.300 0.141 0.000 0.998 71 D CA 1.454 55.549 54.000 0.158 0.000 0.836 71 D CB -0.284 40.601 40.800 0.142 0.000 0.951 71 D HN 0.417 nan 8.370 nan 0.000 0.449 72 R N -0.098 120.498 120.500 0.160 0.000 2.081 72 R HA -0.025 4.315 4.340 0.001 0.000 0.235 72 R C 2.593 178.908 176.300 0.024 0.000 1.131 72 R CA 0.714 56.895 56.100 0.134 0.000 0.960 72 R CB -0.247 30.084 30.300 0.052 0.000 0.856 72 R HN 0.245 nan 8.270 nan 0.000 0.436 73 I N 0.664 121.181 120.570 -0.087 0.000 2.202 73 I HA -0.281 3.889 4.170 0.001 0.000 0.242 73 I C 2.155 178.132 176.117 -0.234 0.000 1.091 73 I CA 1.288 62.460 61.300 -0.214 0.000 1.368 73 I CB -0.145 37.683 38.000 -0.287 0.000 1.058 73 I HN 0.151 nan 8.210 nan 0.000 0.410 74 L N -0.873 120.170 121.223 -0.300 0.000 2.156 74 L HA -0.224 4.116 4.340 0.001 0.000 0.208 74 L C 2.610 179.163 176.870 -0.529 0.000 1.095 74 L CA 1.148 55.681 54.840 -0.511 0.000 0.770 74 L CB -0.640 40.788 42.059 -1.052 0.000 0.914 74 L HN 0.263 nan 8.230 nan 0.000 0.439 75 Y N 1.374 121.410 120.300 -0.440 0.000 2.145 75 Y HA -0.334 4.217 4.550 0.001 0.000 0.286 75 Y C 2.635 178.488 175.900 -0.078 0.000 1.145 75 Y CA 2.108 60.138 58.100 -0.117 0.000 1.148 75 Y CB 0.005 38.502 38.460 0.062 0.000 0.981 75 Y HN 0.158 nan 8.280 nan 0.000 0.507 76 E N -0.255 119.969 120.200 0.041 0.000 2.085 76 E HA -0.210 4.140 4.350 0.001 0.000 0.194 76 E C 2.456 179.003 176.600 -0.087 0.000 0.994 76 E CA 1.625 58.009 56.400 -0.026 0.000 0.801 76 E CB -0.674 29.016 29.700 -0.016 0.000 0.743 76 E HN 0.361 nan 8.360 nan 0.000 0.453 77 S N -0.677 114.976 115.700 -0.078 0.000 2.368 77 S HA -0.208 4.262 4.470 0.001 0.000 0.225 77 S C 1.920 176.481 174.600 -0.064 0.000 1.030 77 S CA 1.490 59.709 58.200 0.033 0.000 0.999 77 S CB -0.353 62.981 63.200 0.224 0.000 0.844 77 S HN 0.358 nan 8.310 nan 0.000 0.459 78 Q N 0.903 120.601 119.800 -0.170 0.000 2.050 78 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 78 Q C 2.218 178.099 176.000 -0.198 0.000 0.980 78 Q CA 1.251 56.938 55.803 -0.193 0.000 0.840 78 Q CB -0.335 28.256 28.738 -0.244 0.000 0.898 78 Q HN 0.440 nan 8.270 nan 0.000 0.424 79 R N 0.360 120.696 120.500 -0.273 0.000 2.127 79 R HA -0.129 4.211 4.340 0.001 0.000 0.238 79 R C 2.002 178.246 176.300 -0.094 0.000 1.134 79 R CA 1.225 57.206 56.100 -0.199 0.000 0.975 79 R CB -0.321 29.869 30.300 -0.182 0.000 0.865 79 R HN 0.510 nan 8.270 nan 0.000 0.447 80 Q N -0.711 119.050 119.800 -0.065 0.000 2.403 80 Q HA 0.103 4.443 4.340 0.001 0.000 0.203 80 Q C 0.658 176.648 176.000 -0.016 0.000 0.932 80 Q CA 0.493 56.284 55.803 -0.021 0.000 0.945 80 Q CB 0.593 29.340 28.738 0.014 0.000 1.045 80 Q HN 0.554 nan 8.270 nan 0.000 0.511 81 G N 1.501 110.278 108.800 -0.038 0.000 2.148 81 G HA2 -0.331 3.630 3.960 0.001 0.000 0.254 81 G HA3 -0.331 3.630 3.960 0.001 0.000 0.254 81 G C 0.775 175.657 174.900 -0.030 0.000 0.981 81 G CA 0.477 45.557 45.100 -0.033 0.000 0.670 81 G HN 0.328 nan 8.290 nan 0.000 0.528 82 R N -0.296 120.193 120.500 -0.020 0.000 2.119 82 R HA 0.269 4.610 4.340 0.001 0.000 0.222 82 R C 1.652 177.848 176.300 -0.175 0.000 1.088 82 R CA 1.454 57.552 56.100 -0.003 0.000 0.984 82 R CB -0.007 30.370 30.300 0.129 0.000 0.884 82 R HN 0.776 nan 8.270 nan 0.000 0.447 83 I N -3.071 117.349 120.570 -0.249 0.000 2.892 83 I HA 0.294 4.465 4.170 0.001 0.000 0.306 83 I C 0.919 176.960 176.117 -0.127 0.000 1.078 83 I CA -0.782 60.321 61.300 -0.328 0.000 1.032 83 I CB 2.294 40.006 38.000 -0.480 0.000 1.229 83 I HN -0.164 nan 8.210 nan 0.000 0.435 84 S N 2.766 118.433 115.700 -0.055 0.000 2.496 84 S HA 0.222 4.693 4.470 0.001 0.000 0.224 84 S C 0.016 174.702 174.600 0.142 0.000 0.996 84 S CA 0.218 58.433 58.200 0.024 0.000 0.927 84 S CB -0.265 62.949 63.200 0.023 0.000 0.774 84 S HN 0.719 nan 8.310 nan 0.000 0.524 85 F N -0.328 119.589 119.950 -0.054 0.000 2.725 85 F HA 0.634 5.161 4.527 0.001 0.000 0.309 85 F C -1.892 173.958 175.800 0.084 0.000 1.132 85 F CA -1.360 56.629 58.000 -0.018 0.000 0.957 85 F CB 0.984 39.958 39.000 -0.042 0.000 1.286 85 F HN 0.039 nan 8.300 nan 0.000 0.440 86 Y N 4.496 124.151 120.300 -1.074 0.000 2.624 86 Y HA 0.760 5.310 4.550 0.001 0.000 0.334 86 Y C -1.812 173.536 175.900 -0.919 0.000 1.155 86 Y CA -1.338 56.312 58.100 -0.750 0.000 1.046 86 Y CB 2.042 40.319 38.460 -0.305 0.000 1.316 86 Y HN 0.639 nan 8.280 nan 0.000 0.457 87 M N 4.301 123.144 119.600 -1.262 0.000 2.267 87 M HA 0.418 4.898 4.480 0.001 0.000 0.289 87 M C -0.546 175.272 176.300 -0.803 0.000 1.043 87 M CA -0.878 53.935 55.300 -0.813 0.000 0.928 87 M CB 2.311 34.540 32.600 -0.619 0.000 1.613 87 M HN 0.750 nan 8.290 nan 0.000 0.450 88 T N -1.959 112.317 114.554 -0.464 0.000 2.862 88 T HA 0.426 4.776 4.350 0.001 0.000 0.276 88 T C 0.374 174.831 174.700 -0.404 0.000 0.974 88 T CA -0.768 61.031 62.100 -0.503 0.000 0.966 88 T CB 0.953 69.237 68.868 -0.973 0.000 1.072 88 T HN 0.670 nan 8.240 nan 0.000 0.538 89 N N -0.259 118.207 118.700 -0.390 0.000 2.282 89 N HA 0.109 4.849 4.740 0.001 0.000 0.240 89 N C -0.972 174.485 175.510 -0.089 0.000 1.182 89 N CA -0.146 52.823 53.050 -0.134 0.000 0.874 89 N CB 0.211 38.712 38.487 0.024 0.000 1.126 89 N HN 0.534 nan 8.380 nan 0.000 0.516 90 Y N 1.045 121.336 120.300 -0.015 0.000 2.632 90 Y HA 0.209 4.760 4.550 0.001 0.000 0.329 90 Y C 1.843 177.709 175.900 -0.057 0.000 1.174 90 Y CA 0.539 58.637 58.100 -0.003 0.000 1.469 90 Y CB -0.005 38.462 38.460 0.010 0.000 1.242 90 Y HN 0.327 nan 8.280 nan 0.000 0.540 91 G N 2.282 111.099 108.800 0.029 0.000 2.234 91 G HA2 -0.275 3.685 3.960 0.001 0.000 0.235 91 G HA3 -0.275 3.685 3.960 0.001 0.000 0.235 91 G C 0.767 175.550 174.900 -0.196 0.000 0.997 91 G CA 0.261 45.236 45.100 -0.208 0.000 0.623 91 G HN 0.612 nan 8.290 nan 0.000 0.514 92 E N 0.143 120.241 120.200 -0.169 0.000 2.538 92 E HA 0.243 4.593 4.350 0.001 0.000 0.207 92 E C 1.501 177.805 176.600 -0.494 0.000 1.002 92 E CA 0.166 56.430 56.400 -0.227 0.000 0.952 92 E CB 0.255 29.879 29.700 -0.126 0.000 1.031 92 E HN 0.526 nan 8.360 nan 0.000 0.476 93 E N 0.783 120.754 120.200 -0.382 0.000 2.204 93 E HA -0.138 4.212 4.350 0.001 0.000 0.195 93 E C 2.066 178.518 176.600 -0.247 0.000 0.990 93 E CA 1.257 57.422 56.400 -0.391 0.000 0.821 93 E CB -0.273 29.366 29.700 -0.102 0.000 0.750 93 E HN 0.326 nan 8.360 nan 0.000 0.477 94 G N 0.441 109.153 108.800 -0.147 0.000 2.403 94 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 94 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 94 G C 1.758 176.653 174.900 -0.009 0.000 1.154 94 G CA 1.341 46.405 45.100 -0.059 0.000 0.784 94 G HN 0.441 nan 8.290 nan 0.000 0.538 95 T N -1.276 113.279 114.554 0.002 0.000 2.777 95 T HA -0.144 4.206 4.350 0.001 0.000 0.266 95 T C 2.115 176.862 174.700 0.079 0.000 1.040 95 T CA 1.583 63.770 62.100 0.145 0.000 1.141 95 T CB -0.480 68.564 68.868 0.293 0.000 0.868 95 T HN 0.302 nan 8.240 nan 0.000 0.444 96 H N 1.748 120.760 119.070 -0.096 0.000 2.293 96 H HA 0.053 4.609 4.556 0.001 0.000 0.300 96 H C 2.763 178.015 175.328 -0.126 0.000 1.082 96 H CA 1.702 57.646 56.048 -0.173 0.000 1.308 96 H CB -1.096 28.598 29.762 -0.112 0.000 1.375 96 H HN 0.479 nan 8.280 nan 0.000 0.495 97 V N -1.548 118.403 119.914 0.061 0.000 2.488 97 V HA 0.091 4.211 4.120 0.001 0.000 0.246 97 V C 2.450 178.462 176.094 -0.136 0.000 1.046 97 V CA 1.729 64.002 62.300 -0.045 0.000 1.053 97 V CB -1.246 30.598 31.823 0.035 0.000 0.679 97 V HN 0.405 nan 8.190 nan 0.000 0.458 98 G N 1.295 110.083 108.800 -0.020 0.000 2.446 98 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 98 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 98 G C 1.857 176.810 174.900 0.089 0.000 1.168 98 G CA 1.880 47.027 45.100 0.078 0.000 0.771 98 G HN 0.806 nan 8.290 nan 0.000 0.551 99 S N 1.075 116.780 115.700 0.009 0.000 2.377 99 S HA 0.267 4.737 4.470 0.001 0.000 0.223 99 S C 2.641 177.209 174.600 -0.053 0.000 1.030 99 S CA 1.315 59.497 58.200 -0.030 0.000 0.970 99 S CB -0.506 62.551 63.200 -0.239 0.000 0.830 99 S HN 0.588 nan 8.310 nan 0.000 0.473 100 A N 2.191 124.956 122.820 -0.091 0.000 1.940 100 A HA 0.243 4.564 4.320 0.001 0.000 0.219 100 A C 2.473 179.909 177.584 -0.246 0.000 1.176 100 A CA 1.784 53.760 52.037 -0.101 0.000 0.631 100 A CB -1.412 17.545 19.000 -0.071 0.000 0.814 100 A HN 0.891 nan 8.150 nan 0.000 0.446 101 A N -0.557 121.972 122.820 -0.485 0.000 2.067 101 A HA 0.280 4.601 4.320 0.001 0.000 0.219 101 A C 2.246 179.930 177.584 0.166 0.000 1.158 101 A CA 1.606 53.456 52.037 -0.311 0.000 0.661 101 A CB -0.623 18.225 19.000 -0.253 0.000 0.801 101 A HN 1.031 nan 8.150 nan 0.000 0.452 102 A N -0.851 122.006 122.820 0.061 0.000 2.208 102 A HA 0.439 4.759 4.320 0.001 0.000 0.209 102 A C 0.873 178.409 177.584 -0.079 0.000 1.161 102 A CA -0.032 51.905 52.037 -0.167 0.000 0.782 102 A CB -0.282 18.433 19.000 -0.475 0.000 0.816 102 A HN 0.429 nan 8.150 nan 0.000 0.477 103 L N -0.125 121.094 121.223 -0.007 0.000 2.421 103 L HA 0.250 4.590 4.340 0.001 0.000 0.263 103 L C 0.353 177.253 176.870 0.049 0.000 1.122 103 L CA -0.821 54.025 54.840 0.009 0.000 0.804 103 L CB 0.510 42.591 42.059 0.036 0.000 1.150 103 L HN 0.197 nan 8.230 nan 0.000 0.457 104 D N 0.710 121.124 120.400 0.023 0.000 2.382 104 D HA -0.027 4.613 4.640 0.001 0.000 0.240 104 D C 0.592 176.921 176.300 0.047 0.000 1.146 104 D CA 0.093 54.111 54.000 0.029 0.000 0.897 104 D CB 1.023 41.818 40.800 -0.009 0.000 1.197 104 D HN 0.506 nan 8.370 nan 0.000 0.432 105 N N -0.094 118.643 118.700 0.060 0.000 2.223 105 N HA -0.156 4.585 4.740 0.001 0.000 0.185 105 N C 1.343 176.875 175.510 0.037 0.000 1.016 105 N CA 1.607 54.708 53.050 0.086 0.000 0.863 105 N CB 0.143 38.686 38.487 0.094 0.000 0.983 105 N HN 0.474 nan 8.380 nan 0.000 0.429 106 T N -2.727 111.766 114.554 -0.101 0.000 3.107 106 T HA 0.121 4.471 4.350 0.001 0.000 0.249 106 T C -0.008 174.493 174.700 -0.331 0.000 1.096 106 T CA -0.331 61.512 62.100 -0.428 0.000 1.012 106 T CB 0.008 68.621 68.868 -0.426 0.000 0.977 106 T HN -0.112 nan 8.240 nan 0.000 0.527 107 D N 2.005 122.335 120.400 -0.116 0.000 2.455 107 D HA 0.212 4.852 4.640 0.001 0.000 0.241 107 D C -0.175 176.119 176.300 -0.010 0.000 1.138 107 D CA -0.284 53.682 54.000 -0.057 0.000 0.877 107 D CB 0.898 41.689 40.800 -0.016 0.000 1.187 107 D HN 0.205 nan 8.370 nan 0.000 0.451 108 L N 3.225 124.453 121.223 0.009 0.000 2.305 108 L HA 0.233 4.573 4.340 0.001 0.000 0.281 108 L C -0.803 176.087 176.870 0.034 0.000 1.085 108 L CA -0.326 54.536 54.840 0.037 0.000 0.813 108 L CB 1.356 43.450 42.059 0.059 0.000 1.157 108 L HN 0.081 nan 8.230 nan 0.000 0.436 109 V N 5.900 125.780 119.914 -0.056 0.000 2.435 109 V HA 0.441 4.562 4.120 0.001 0.000 0.290 109 V C -0.426 175.441 176.094 -0.378 0.000 1.030 109 V CA -0.394 61.853 62.300 -0.089 0.000 0.881 109 V CB 1.206 32.999 31.823 -0.051 0.000 0.983 109 V HN 0.509 nan 8.190 nan 0.000 0.445 110 F N 2.360 122.209 119.950 -0.168 0.000 2.480 110 F HA 0.849 5.376 4.527 0.001 0.000 0.329 110 F C 0.787 176.531 175.800 -0.093 0.000 1.091 110 F CA -0.230 57.663 58.000 -0.178 0.000 0.972 110 F CB 2.211 41.177 39.000 -0.057 0.000 1.150 110 F HN 0.634 nan 8.300 nan 0.000 0.467 111 G N 1.100 109.897 108.800 -0.005 0.000 3.022 111 G HA2 0.435 4.396 3.960 0.001 0.000 0.284 111 G HA3 0.435 4.396 3.960 0.001 0.000 0.284 111 G C -0.585 174.341 174.900 0.043 0.000 1.375 111 G CA -0.358 44.763 45.100 0.035 0.000 0.902 111 G HN 0.574 nan 8.290 nan 0.000 0.538 112 Q N -2.360 117.419 119.800 -0.035 0.000 2.644 112 Q HA 0.241 4.581 4.340 0.001 0.000 0.220 112 Q C 0.996 176.841 176.000 -0.259 0.000 0.866 112 Q CA 1.186 56.878 55.803 -0.184 0.000 0.915 112 Q CB 0.386 28.919 28.738 -0.342 0.000 1.191 112 Q HN 0.905 nan 8.270 nan 0.000 0.641 113 Y N -3.672 116.625 120.300 -0.006 0.000 3.168 113 Y HA 0.310 4.861 4.550 0.001 0.000 0.356 113 Y C 0.016 175.883 175.900 -0.055 0.000 0.941 113 Y CA -0.388 57.667 58.100 -0.076 0.000 0.936 113 Y CB -0.502 37.872 38.460 -0.143 0.000 1.343 113 Y HN -0.005 nan 8.280 nan 0.000 0.489 114 R N 1.522 122.048 120.500 0.043 0.000 3.135 114 R HA 0.420 4.760 4.340 0.001 0.000 0.343 114 R C -0.820 175.427 176.300 -0.089 0.000 1.227 114 R CA 0.152 56.316 56.100 0.107 0.000 1.227 114 R CB 0.202 30.609 30.300 0.178 0.000 1.436 114 R HN 0.353 nan 8.270 nan 0.000 0.595 115 E N -0.906 119.122 120.200 -0.287 0.000 2.921 115 E HA 0.179 4.530 4.350 0.001 0.000 0.203 115 E C 0.657 176.922 176.600 -0.558 0.000 0.975 115 E CA 0.012 55.899 56.400 -0.854 0.000 1.225 115 E CB 1.314 30.606 29.700 -0.679 0.000 1.048 115 E HN 0.354 nan 8.360 nan 0.000 0.477 116 A N 0.676 123.367 122.820 -0.214 0.000 2.019 116 A HA -0.067 4.253 4.320 0.001 0.000 0.219 116 A C 2.203 179.780 177.584 -0.012 0.000 1.164 116 A CA 1.693 53.725 52.037 -0.008 0.000 0.644 116 A CB -0.819 18.223 19.000 0.070 0.000 0.805 116 A HN 0.372 nan 8.150 nan 0.000 0.449 117 G N -0.610 108.238 108.800 0.080 0.000 2.448 117 G HA2 -0.080 3.880 3.960 0.001 0.000 0.219 117 G HA3 -0.080 3.880 3.960 0.001 0.000 0.219 117 G C 1.418 176.400 174.900 0.136 0.000 1.127 117 G CA 1.136 46.371 45.100 0.225 0.000 0.766 117 G HN 0.326 nan 8.290 nan 0.000 0.552 118 V N 0.689 120.586 119.914 -0.027 0.000 2.307 118 V HA -0.113 4.007 4.120 0.001 0.000 0.245 118 V C 2.861 179.002 176.094 0.079 0.000 1.045 118 V CA 1.347 63.676 62.300 0.048 0.000 1.024 118 V CB -0.430 31.418 31.823 0.041 0.000 0.651 118 V HN 0.348 nan 8.190 nan 0.000 0.449 119 L N -1.150 119.992 121.223 -0.134 0.000 2.046 119 L HA -0.243 4.097 4.340 0.001 0.000 0.208 119 L C 2.520 179.456 176.870 0.111 0.000 1.077 119 L CA 1.964 56.663 54.840 -0.236 0.000 0.747 119 L CB -0.424 41.254 42.059 -0.636 0.000 0.896 119 L HN 0.377 nan 8.230 nan 0.000 0.432 120 M N -1.157 118.622 119.600 0.297 0.000 2.117 120 M HA -0.283 4.198 4.480 0.001 0.000 0.262 120 M C 2.127 178.552 176.300 0.208 0.000 1.065 120 M CA 1.830 57.329 55.300 0.331 0.000 1.114 120 M CB -0.591 32.150 32.600 0.236 0.000 1.361 120 M HN 0.197 nan 8.290 nan 0.000 0.408 121 Y N 0.352 120.716 120.300 0.106 0.000 2.242 121 Y HA -0.070 4.480 4.550 0.001 0.000 0.291 121 Y C 1.598 177.546 175.900 0.081 0.000 1.137 121 Y CA 1.675 59.828 58.100 0.087 0.000 1.181 121 Y CB -0.077 38.435 38.460 0.086 0.000 0.989 121 Y HN 0.178 nan 8.280 nan 0.000 0.527 122 R N 0.915 121.497 120.500 0.136 0.000 2.325 122 R HA -0.035 4.305 4.340 0.001 0.000 0.214 122 R C -0.475 175.836 176.300 0.018 0.000 0.961 122 R CA 0.848 56.986 56.100 0.064 0.000 1.086 122 R CB -0.287 30.084 30.300 0.119 0.000 1.037 122 R HN 0.354 nan 8.270 nan 0.000 0.493 123 D N -0.913 119.492 120.400 0.008 0.000 2.907 123 D HA -0.243 4.397 4.640 0.001 0.000 0.226 123 D C -0.764 175.553 176.300 0.027 0.000 1.141 123 D CA 0.870 54.875 54.000 0.008 0.000 0.779 123 D CB -1.560 39.222 40.800 -0.030 0.000 1.095 123 D HN 0.288 nan 8.370 nan 0.000 0.430 124 Y N 1.085 121.297 120.300 -0.147 0.000 2.544 124 Y HA 0.303 4.853 4.550 0.001 0.000 0.330 124 Y C -1.902 173.831 175.900 -0.278 0.000 1.136 124 Y CA -1.611 56.287 58.100 -0.337 0.000 1.417 124 Y CB 0.552 38.605 38.460 -0.678 0.000 1.229 124 Y HN -0.126 nan 8.280 nan 0.000 0.532 125 P HA 0.033 nan 4.420 nan 0.000 0.268 125 P C 0.815 177.943 177.300 -0.287 0.000 1.205 125 P CA 0.135 63.028 63.100 -0.345 0.000 0.771 125 P CB 0.753 32.245 31.700 -0.347 0.000 0.858 126 L N 1.745 122.974 121.223 0.010 0.000 2.051 126 L HA -0.267 4.073 4.340 0.001 0.000 0.214 126 L C 2.280 179.187 176.870 0.061 0.000 1.076 126 L CA 1.827 56.760 54.840 0.155 0.000 0.758 126 L CB -0.654 41.468 42.059 0.105 0.000 0.890 126 L HN 0.560 nan 8.230 nan 0.000 0.433 127 E N 0.575 120.741 120.200 -0.057 0.000 2.118 127 E HA -0.237 4.114 4.350 0.001 0.000 0.195 127 E C 2.253 178.787 176.600 -0.110 0.000 0.992 127 E CA 1.211 57.566 56.400 -0.076 0.000 0.804 127 E CB 0.004 29.642 29.700 -0.103 0.000 0.741 127 E HN 0.529 nan 8.360 nan 0.000 0.458 128 L N -0.516 120.524 121.223 -0.305 0.000 2.209 128 L HA -0.019 4.322 4.340 0.001 0.000 0.207 128 L C 2.195 178.969 176.870 -0.160 0.000 1.094 128 L CA 0.162 54.779 54.840 -0.373 0.000 0.790 128 L CB -0.305 41.242 42.059 -0.853 0.000 0.932 128 L HN 0.125 nan 8.230 nan 0.000 0.447 129 F N 0.181 120.027 119.950 -0.173 0.000 2.095 129 F HA -0.261 4.267 4.527 0.001 0.000 0.298 129 F C 2.600 178.532 175.800 0.220 0.000 1.104 129 F CA 1.742 59.741 58.000 -0.002 0.000 1.232 129 F CB -0.484 38.467 39.000 -0.082 0.000 0.987 129 F HN -0.029 nan 8.300 nan 0.000 0.475 130 M N -0.851 118.964 119.600 0.359 0.000 2.200 130 M HA -0.125 4.356 4.480 0.001 0.000 0.265 130 M C 2.385 178.886 176.300 0.336 0.000 1.066 130 M CA 1.396 56.908 55.300 0.354 0.000 1.127 130 M CB -0.380 32.368 32.600 0.247 0.000 1.379 130 M HN 0.161 nan 8.290 nan 0.000 0.420 131 A N -0.354 122.583 122.820 0.195 0.000 1.908 131 A HA -0.235 4.085 4.320 0.001 0.000 0.218 131 A C 2.094 179.810 177.584 0.221 0.000 1.181 131 A CA 1.625 53.754 52.037 0.153 0.000 0.627 131 A CB -0.746 18.292 19.000 0.063 0.000 0.818 131 A HN 0.490 nan 8.150 nan 0.000 0.445 132 Q N -0.381 119.598 119.800 0.298 0.000 2.046 132 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 132 Q C 2.293 178.458 176.000 0.275 0.000 0.975 132 Q CA 1.961 57.954 55.803 0.317 0.000 0.836 132 Q CB -0.555 28.479 28.738 0.493 0.000 0.896 132 Q HN 0.687 nan 8.270 nan 0.000 0.428 133 C N -0.158 119.350 119.300 0.347 0.000 2.425 133 C HA -0.130 4.330 4.460 0.001 0.000 0.277 133 C C 2.362 177.358 174.990 0.010 0.000 1.280 133 C CA 0.401 59.544 59.018 0.209 0.000 1.744 133 C CB -1.279 26.616 27.740 0.257 0.000 1.989 133 C HN 0.501 nan 8.230 nan 0.000 0.491 134 Y N 0.535 120.883 120.300 0.080 0.000 2.544 134 Y HA 0.215 4.765 4.550 0.001 0.000 0.286 134 Y C 2.021 177.912 175.900 -0.016 0.000 1.141 134 Y CA 0.867 58.967 58.100 -0.001 0.000 1.299 134 Y CB -0.608 37.815 38.460 -0.062 0.000 1.030 134 Y HN 0.394 nan 8.280 nan 0.000 0.543 135 G N 1.796 110.677 108.800 0.133 0.000 2.323 135 G HA2 -0.366 3.595 3.960 0.001 0.000 0.292 135 G HA3 -0.366 3.595 3.960 0.001 0.000 0.292 135 G C -0.108 174.820 174.900 0.047 0.000 1.040 135 G CA 0.450 45.597 45.100 0.080 0.000 0.942 135 G HN 0.547 nan 8.290 nan 0.000 0.506 136 N N -0.693 118.044 118.700 0.061 0.000 2.476 136 N HA 0.541 5.282 4.740 0.001 0.000 0.287 136 N C 1.864 177.374 175.510 -0.000 0.000 1.262 136 N CA -0.664 52.383 53.050 -0.006 0.000 0.980 136 N CB 0.233 38.701 38.487 -0.032 0.000 1.163 136 N HN 0.599 nan 8.380 nan 0.000 0.592 137 I N -3.832 116.726 120.570 -0.019 0.000 2.700 137 I HA -0.083 4.088 4.170 0.001 0.000 0.261 137 I C 0.868 176.989 176.117 0.007 0.000 1.219 137 I CA 1.064 62.365 61.300 0.001 0.000 1.463 137 I CB -0.351 37.647 38.000 -0.004 0.000 1.092 137 I HN 0.301 nan 8.210 nan 0.000 0.452 138 S N 0.060 115.758 115.700 -0.003 0.000 2.527 138 S HA -0.036 4.434 4.470 0.001 0.000 0.222 138 S C 0.612 175.221 174.600 0.016 0.000 0.985 138 S CA 0.180 58.377 58.200 -0.005 0.000 0.921 138 S CB -0.617 62.566 63.200 -0.028 0.000 0.772 138 S HN 0.550 nan 8.310 nan 0.000 0.529 139 D N 1.513 121.938 120.400 0.042 0.000 2.382 139 D HA 0.077 4.717 4.640 0.001 0.000 0.259 139 D C 0.915 177.256 176.300 0.070 0.000 1.224 139 D CA 0.083 54.129 54.000 0.076 0.000 0.894 139 D CB 0.361 41.220 40.800 0.098 0.000 1.127 139 D HN 0.106 nan 8.370 nan 0.000 0.487 140 L N 3.157 124.426 121.223 0.077 0.000 2.376 140 L HA 0.066 4.406 4.340 0.001 0.000 0.219 140 L C 2.189 179.103 176.870 0.074 0.000 1.133 140 L CA 0.731 55.611 54.840 0.067 0.000 0.816 140 L CB -0.094 42.004 42.059 0.064 0.000 0.933 140 L HN 0.546 nan 8.230 nan 0.000 0.449 141 G N -0.558 108.298 108.800 0.093 0.000 2.920 141 G HA2 -0.080 3.880 3.960 0.001 0.000 0.208 141 G HA3 -0.080 3.880 3.960 0.001 0.000 0.208 141 G C 0.864 175.806 174.900 0.069 0.000 1.159 141 G CA -0.184 44.967 45.100 0.086 0.000 0.784 141 G HN 0.385 nan 8.290 nan 0.000 0.535 142 K N -1.533 118.908 120.400 0.069 0.000 3.160 142 K HA -0.204 4.116 4.320 0.001 0.000 0.280 142 K C 1.351 177.991 176.600 0.066 0.000 1.154 142 K CA 0.354 56.680 56.287 0.064 0.000 0.822 142 K CB -1.732 30.804 32.500 0.059 0.000 1.239 142 K HN 1.039 nan 8.250 nan 0.000 0.489 143 G N -0.013 108.828 108.800 0.068 0.000 2.166 143 G HA2 -0.394 3.566 3.960 0.001 0.000 0.260 143 G HA3 -0.394 3.566 3.960 0.001 0.000 0.260 143 G C 0.766 175.691 174.900 0.042 0.000 0.986 143 G CA 0.911 46.049 45.100 0.063 0.000 0.683 143 G HN 0.491 nan 8.290 nan 0.000 0.527 144 R N -0.580 119.938 120.500 0.029 0.000 2.127 144 R HA 0.142 4.482 4.340 0.001 0.000 0.217 144 R C 1.452 177.730 176.300 -0.037 0.000 1.074 144 R CA 0.831 56.930 56.100 -0.002 0.000 0.991 144 R CB 0.064 30.362 30.300 -0.004 0.000 0.895 144 R HN 0.521 nan 8.270 nan 0.000 0.450 145 Q N 0.236 120.012 119.800 -0.040 0.000 2.204 145 Q HA 0.272 4.612 4.340 0.001 0.000 0.254 145 Q C -0.288 175.597 176.000 -0.191 0.000 0.981 145 Q CA -0.654 55.067 55.803 -0.136 0.000 0.897 145 Q CB 1.904 30.587 28.738 -0.091 0.000 1.273 145 Q HN 0.051 nan 8.270 nan 0.000 0.464 146 M N 1.896 121.256 119.600 -0.399 0.000 2.245 146 M HA 0.033 4.513 4.480 0.001 0.000 0.312 146 M C -2.091 174.118 176.300 -0.152 0.000 1.070 146 M CA -1.009 54.081 55.300 -0.350 0.000 1.162 146 M CB -0.031 32.212 32.600 -0.594 0.000 1.448 146 M HN 0.242 nan 8.290 nan 0.000 0.446 147 P HA -0.063 nan 4.420 nan 0.000 0.267 147 P C 0.104 177.538 177.300 0.225 0.000 1.201 147 P CA 0.376 63.585 63.100 0.182 0.000 0.775 147 P CB 0.329 32.190 31.700 0.268 0.000 0.854 148 V N -0.581 119.271 119.914 -0.103 0.000 2.612 148 V HA -0.269 3.852 4.120 0.001 0.000 0.144 148 V C -0.210 175.508 176.094 -0.626 0.000 0.487 148 V CA 1.570 63.467 62.300 -0.671 0.000 1.265 148 V CB -3.173 28.452 31.823 -0.330 0.000 1.456 148 V HN 0.650 nan 8.190 nan 0.000 1.046 149 H N 0.881 119.704 119.070 -0.412 0.000 2.680 149 H HA 0.638 5.195 4.556 0.001 0.000 0.224 149 H C 0.092 175.380 175.328 -0.067 0.000 1.866 149 H CA -0.170 55.784 56.048 -0.157 0.000 1.302 149 H CB -0.467 29.267 29.762 -0.046 0.000 1.709 149 H HN 0.702 nan 8.280 nan 0.000 0.537 150 Y N 0.033 120.457 120.300 0.207 0.000 2.300 150 Y HA 0.538 5.089 4.550 0.001 0.000 0.328 150 Y C 1.283 177.256 175.900 0.121 0.000 1.270 150 Y CA -0.692 57.474 58.100 0.111 0.000 1.352 150 Y CB 1.242 39.673 38.460 -0.048 0.000 1.286 150 Y HN 0.487 nan 8.280 nan 0.000 0.536 151 G N -0.734 108.179 108.800 0.189 0.000 2.732 151 G HA2 0.467 4.427 3.960 0.001 0.000 0.296 151 G HA3 0.467 4.427 3.960 0.001 0.000 0.296 151 G C -2.234 172.655 174.900 -0.018 0.000 1.448 151 G CA -0.709 44.492 45.100 0.169 0.000 0.911 151 G HN 0.833 nan 8.290 nan 0.000 0.528 152 C N 3.068 122.354 119.300 -0.023 0.000 2.727 152 C HA 0.573 5.033 4.460 0.001 0.000 0.369 152 C C 1.287 176.242 174.990 -0.057 0.000 1.067 152 C CA -0.721 58.253 59.018 -0.074 0.000 1.273 152 C CB 0.776 28.368 27.740 -0.247 0.000 1.778 152 C HN 1.029 nan 8.230 nan 0.000 0.467 153 K N 2.694 123.059 120.400 -0.059 0.000 2.057 153 K HA -0.156 4.164 4.320 0.001 0.000 0.206 153 K C 1.808 178.253 176.600 -0.260 0.000 1.050 153 K CA 2.196 58.411 56.287 -0.120 0.000 0.935 153 K CB -0.038 32.420 32.500 -0.071 0.000 0.715 153 K HN 0.891 nan 8.250 nan 0.000 0.439 154 E N 0.532 120.626 120.200 -0.177 0.000 2.118 154 E HA -0.194 4.157 4.350 0.001 0.000 0.195 154 E C 1.116 177.548 176.600 -0.279 0.000 0.992 154 E CA 1.173 57.454 56.400 -0.199 0.000 0.804 154 E CB 0.173 29.833 29.700 -0.067 0.000 0.741 154 E HN 0.253 nan 8.360 nan 0.000 0.458 155 R N -0.568 119.828 120.500 -0.173 0.000 2.466 155 R HA 0.130 4.471 4.340 0.001 0.000 0.279 155 R C -0.417 175.928 176.300 0.075 0.000 0.976 155 R CA 0.063 56.151 56.100 -0.020 0.000 1.081 155 R CB 0.233 30.537 30.300 0.007 0.000 1.215 155 R HN 0.259 nan 8.270 nan 0.000 0.546 156 H N -0.650 118.448 119.070 0.045 0.000 2.756 156 H HA -0.229 4.327 4.556 0.001 0.000 0.315 156 H C -1.066 174.280 175.328 0.030 0.000 1.210 156 H CA 0.882 56.941 56.048 0.017 0.000 1.150 156 H CB -1.749 28.026 29.762 0.021 0.000 1.463 156 H HN 0.228 nan 8.280 nan 0.000 0.427 157 F N 0.734 120.619 119.950 -0.108 0.000 2.500 157 F HA 0.406 4.933 4.527 0.001 0.000 0.349 157 F C -0.277 175.403 175.800 -0.200 0.000 1.127 157 F CA -0.748 57.166 58.000 -0.144 0.000 0.998 157 F CB 0.861 39.763 39.000 -0.162 0.000 1.237 157 F HN -0.096 nan 8.300 nan 0.000 0.439 158 V N 4.568 124.189 119.914 -0.488 0.000 2.637 158 V HA 0.067 4.188 4.120 0.001 0.000 0.296 158 V C 0.631 176.605 176.094 -0.201 0.000 1.046 158 V CA -0.174 61.873 62.300 -0.423 0.000 1.066 158 V CB 0.937 32.219 31.823 -0.901 0.000 0.968 158 V HN 0.778 nan 8.190 nan 0.000 0.483 159 T N 6.913 121.449 114.554 -0.030 0.000 2.800 159 T HA 0.040 4.391 4.350 0.001 0.000 0.283 159 T C 0.376 175.118 174.700 0.069 0.000 0.999 159 T CA -0.073 62.076 62.100 0.082 0.000 1.176 159 T CB -0.324 68.590 68.868 0.077 0.000 0.973 159 T HN 0.277 nan 8.240 nan 0.000 0.519 160 I N 3.831 124.473 120.570 0.119 0.000 2.815 160 I HA 0.081 4.251 4.170 0.001 0.000 0.291 160 I C 1.107 177.272 176.117 0.080 0.000 1.209 160 I CA 0.417 61.751 61.300 0.056 0.000 1.431 160 I CB 0.089 38.086 38.000 -0.005 0.000 1.351 160 I HN 0.785 nan 8.210 nan 0.000 0.585 161 S N 3.248 118.996 115.700 0.081 0.000 2.570 161 S HA 0.452 4.923 4.470 0.001 0.000 0.286 161 S C 0.597 175.286 174.600 0.149 0.000 1.099 161 S CA -0.644 57.654 58.200 0.162 0.000 0.913 161 S CB 1.887 65.159 63.200 0.120 0.000 1.085 161 S HN 0.494 nan 8.310 nan 0.000 0.480 162 S N 1.130 116.976 115.700 0.243 0.000 2.383 162 S HA 0.112 4.582 4.470 0.001 0.000 0.227 162 S C -1.878 172.817 174.600 0.159 0.000 1.026 162 S CA 0.525 58.871 58.200 0.244 0.000 0.981 162 S CB -1.534 61.799 63.200 0.221 0.000 0.818 162 S HN 0.677 nan 8.310 nan 0.000 0.472 163 P HA 0.109 nan 4.420 nan 0.000 0.262 163 P C -0.619 176.721 177.300 0.066 0.000 1.199 163 P CA 0.249 63.388 63.100 0.065 0.000 0.763 163 P CB 0.192 31.913 31.700 0.034 0.000 0.790 164 L N 2.672 123.934 121.223 0.066 0.000 2.426 164 L HA 0.266 4.606 4.340 0.001 0.000 0.271 164 L C 1.385 178.253 176.870 -0.003 0.000 1.169 164 L CA 0.309 55.185 54.840 0.061 0.000 0.836 164 L CB 0.017 42.122 42.059 0.077 0.000 1.112 164 L HN 0.625 nan 8.230 nan 0.000 0.465 165 A N 0.888 123.696 122.820 -0.020 0.000 3.413 165 A HA -0.277 4.043 4.320 0.001 0.000 0.268 165 A C 1.704 179.211 177.584 -0.128 0.000 1.128 165 A CA 1.611 53.581 52.037 -0.112 0.000 1.062 165 A CB -2.380 16.508 19.000 -0.186 0.000 1.121 165 A HN 0.935 nan 8.150 nan 0.000 0.895 166 T N -0.960 113.552 114.554 -0.070 0.000 2.849 166 T HA -0.197 4.154 4.350 0.001 0.000 0.270 166 T C 1.727 176.377 174.700 -0.083 0.000 1.066 166 T CA 1.683 63.737 62.100 -0.076 0.000 1.130 166 T CB -0.436 68.414 68.868 -0.031 0.000 0.864 166 T HN 1.106 nan 8.240 nan 0.000 0.481 167 Q N 1.211 120.984 119.800 -0.044 0.000 2.435 167 Q HA 0.086 4.426 4.340 0.001 0.000 0.207 167 Q C 2.106 177.984 176.000 -0.202 0.000 0.956 167 Q CA 0.616 56.389 55.803 -0.050 0.000 0.917 167 Q CB -0.710 28.110 28.738 0.136 0.000 0.997 167 Q HN 0.603 nan 8.270 nan 0.000 0.497 168 I N 2.453 122.919 120.570 -0.174 0.000 2.133 168 I HA -0.160 4.011 4.170 0.001 0.000 0.238 168 I C -0.354 175.658 176.117 -0.175 0.000 1.074 168 I CA 1.299 62.499 61.300 -0.167 0.000 1.342 168 I CB -1.505 36.292 38.000 -0.339 0.000 1.053 168 I HN 0.144 nan 8.210 nan 0.000 0.404 169 P HA -0.147 nan 4.420 nan 0.000 0.221 169 P C 1.345 178.493 177.300 -0.253 0.000 1.150 169 P CA 1.414 64.353 63.100 -0.268 0.000 0.800 169 P CB -0.047 31.424 31.700 -0.383 0.000 0.787 170 Q N 0.209 119.833 119.800 -0.293 0.000 2.050 170 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 170 Q C 2.479 178.120 176.000 -0.598 0.000 0.980 170 Q CA 1.797 57.400 55.803 -0.335 0.000 0.840 170 Q CB -0.780 27.798 28.738 -0.266 0.000 0.898 170 Q HN 0.188 nan 8.270 nan 0.000 0.424 171 A N 0.475 122.708 122.820 -0.978 0.000 1.940 171 A HA -0.168 4.153 4.320 0.001 0.000 0.219 171 A C 2.349 179.714 177.584 -0.365 0.000 1.176 171 A CA 1.512 52.906 52.037 -1.071 0.000 0.631 171 A CB -0.761 17.786 19.000 -0.754 0.000 0.814 171 A HN 0.223 nan 8.150 nan 0.000 0.446 172 V N -0.176 119.616 119.914 -0.203 0.000 2.343 172 V HA -0.178 3.942 4.120 0.001 0.000 0.247 172 V C 2.828 178.935 176.094 0.023 0.000 1.051 172 V CA 1.956 64.233 62.300 -0.037 0.000 1.036 172 V CB -1.479 30.390 31.823 0.075 0.000 0.654 172 V HN 0.614 nan 8.190 nan 0.000 0.451 173 G N -0.371 108.421 108.800 -0.013 0.000 2.418 173 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 173 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 173 G C 1.749 176.714 174.900 0.108 0.000 1.158 173 G CA 1.055 46.191 45.100 0.060 0.000 0.771 173 G HN 0.613 nan 8.290 nan 0.000 0.545 174 A N 1.017 123.874 122.820 0.061 0.000 1.930 174 A HA 0.323 4.643 4.320 0.001 0.000 0.217 174 A C 2.775 180.425 177.584 0.110 0.000 1.175 174 A CA 2.093 54.213 52.037 0.138 0.000 0.627 174 A CB -0.625 18.545 19.000 0.284 0.000 0.815 174 A HN 0.735 nan 8.150 nan 0.000 0.443 175 A N -1.672 121.189 122.820 0.068 0.000 1.930 175 A HA -0.065 4.256 4.320 0.001 0.000 0.217 175 A C 2.109 179.727 177.584 0.057 0.000 1.175 175 A CA 1.505 53.566 52.037 0.040 0.000 0.627 175 A CB -0.744 18.248 19.000 -0.013 0.000 0.815 175 A HN 0.665 nan 8.150 nan 0.000 0.443 176 Y N 0.612 120.917 120.300 0.009 0.000 2.181 176 Y HA -0.104 4.446 4.550 0.001 0.000 0.288 176 Y C 2.664 178.576 175.900 0.020 0.000 1.146 176 Y CA 1.324 59.434 58.100 0.017 0.000 1.164 176 Y CB -0.397 38.081 38.460 0.031 0.000 0.982 176 Y HN 0.314 nan 8.280 nan 0.000 0.515 177 A N 0.315 123.223 122.820 0.146 0.000 1.902 177 A HA -0.148 4.172 4.320 0.001 0.000 0.217 177 A C 2.405 179.982 177.584 -0.012 0.000 1.181 177 A CA 1.867 53.952 52.037 0.079 0.000 0.623 177 A CB -1.485 17.586 19.000 0.119 0.000 0.818 177 A HN 0.588 nan 8.150 nan 0.000 0.443 178 A N -0.070 122.746 122.820 -0.006 0.000 1.902 178 A HA -0.196 4.124 4.320 0.001 0.000 0.217 178 A C 2.124 179.664 177.584 -0.073 0.000 1.181 178 A CA 2.110 54.131 52.037 -0.026 0.000 0.623 178 A CB -0.501 18.493 19.000 -0.009 0.000 0.818 178 A HN 0.593 nan 8.150 nan 0.000 0.443 179 K N -0.526 119.796 120.400 -0.130 0.000 2.032 179 K HA -0.187 4.134 4.320 0.001 0.000 0.209 179 K C 2.311 178.800 176.600 -0.184 0.000 1.048 179 K CA 1.559 57.740 56.287 -0.176 0.000 0.927 179 K CB -0.220 32.115 32.500 -0.275 0.000 0.712 179 K HN 0.393 nan 8.250 nan 0.000 0.441 180 R N -0.239 120.118 120.500 -0.237 0.000 2.081 180 R HA -0.082 4.259 4.340 0.001 0.000 0.235 180 R C 2.248 178.498 176.300 -0.084 0.000 1.131 180 R CA 1.241 57.237 56.100 -0.172 0.000 0.960 180 R CB -0.329 29.882 30.300 -0.148 0.000 0.856 180 R HN 0.293 nan 8.270 nan 0.000 0.436 181 A N 0.849 123.632 122.820 -0.061 0.000 2.216 181 A HA -0.106 4.214 4.320 0.001 0.000 0.214 181 A C 0.327 177.891 177.584 -0.033 0.000 1.160 181 A CA 0.609 52.629 52.037 -0.030 0.000 0.725 181 A CB -0.366 18.626 19.000 -0.013 0.000 0.784 181 A HN 0.536 nan 8.150 nan 0.000 0.472 182 N N -2.753 115.918 118.700 -0.049 0.000 2.738 182 N HA -0.213 4.527 4.740 0.001 0.000 0.249 182 N C 0.664 176.154 175.510 -0.033 0.000 1.047 182 N CA 0.644 53.669 53.050 -0.042 0.000 0.707 182 N CB -1.098 37.370 38.487 -0.033 0.000 0.937 182 N HN 0.573 nan 8.380 nan 0.000 0.545 183 A N 0.847 123.646 122.820 -0.036 0.000 2.015 183 A HA -0.056 4.264 4.320 0.001 0.000 0.219 183 A C 1.346 178.911 177.584 -0.031 0.000 1.163 183 A CA 1.144 53.163 52.037 -0.030 0.000 0.646 183 A CB -0.077 18.906 19.000 -0.030 0.000 0.806 183 A HN 0.703 nan 8.150 nan 0.000 0.448 184 N N -0.605 118.076 118.700 -0.033 0.000 2.707 184 N HA -0.200 4.541 4.740 0.001 0.000 0.253 184 N C -0.061 175.426 175.510 -0.039 0.000 0.998 184 N CA 1.229 54.260 53.050 -0.033 0.000 0.751 184 N CB -0.747 37.723 38.487 -0.027 0.000 0.920 184 N HN 0.812 nan 8.380 nan 0.000 0.539 185 R N -0.175 120.300 120.500 -0.041 0.000 2.744 185 R HA 0.635 4.975 4.340 0.001 0.000 0.279 185 R C -1.245 175.031 176.300 -0.040 0.000 0.977 185 R CA -0.681 55.391 56.100 -0.046 0.000 0.906 185 R CB 1.940 32.211 30.300 -0.048 0.000 1.197 185 R HN -0.028 nan 8.270 nan 0.000 0.463 186 V N 3.686 123.575 119.914 -0.042 0.000 2.881 186 V HA 0.589 4.709 4.120 0.001 0.000 0.316 186 V C -0.926 175.153 176.094 -0.025 0.000 1.070 186 V CA -0.668 61.607 62.300 -0.043 0.000 0.976 186 V CB 2.285 34.071 31.823 -0.061 0.000 1.038 186 V HN 0.599 nan 8.190 nan 0.000 0.446 187 V N 5.778 125.676 119.914 -0.026 0.000 2.513 187 V HA 0.541 4.662 4.120 0.001 0.000 0.299 187 V C -0.147 175.920 176.094 -0.044 0.000 1.035 187 V CA -0.482 61.829 62.300 0.018 0.000 0.889 187 V CB 1.620 33.476 31.823 0.055 0.000 0.988 187 V HN 0.737 nan 8.190 nan 0.000 0.440 188 I N 3.847 124.409 120.570 -0.012 0.000 2.530 188 I HA 0.658 4.829 4.170 0.001 0.000 0.297 188 I C -0.955 175.133 176.117 -0.049 0.000 1.011 188 I CA -0.320 60.910 61.300 -0.118 0.000 1.107 188 I CB 1.590 39.461 38.000 -0.215 0.000 1.285 188 I HN 0.771 nan 8.210 nan 0.000 0.436 189 C N 7.424 126.679 119.300 -0.076 0.000 2.383 189 C HA 0.551 5.012 4.460 0.001 0.000 0.330 189 C C -0.989 174.140 174.990 0.233 0.000 1.168 189 C CA -0.421 58.690 59.018 0.154 0.000 1.374 189 C CB -0.263 27.600 27.740 0.206 0.000 2.014 189 C HN 0.721 nan 8.230 nan 0.000 0.439 190 Y N 5.484 125.946 120.300 0.270 0.000 2.320 190 Y HA 0.755 5.306 4.550 0.001 0.000 0.324 190 Y C 0.322 176.396 175.900 0.290 0.000 1.190 190 Y CA -0.073 58.142 58.100 0.192 0.000 1.215 190 Y CB 0.968 39.445 38.460 0.028 0.000 1.221 190 Y HN 0.722 nan 8.280 nan 0.000 0.486 191 F N -1.424 118.691 119.950 0.275 0.000 2.741 191 F HA 0.784 5.311 4.527 0.001 0.000 0.311 191 F C -0.364 175.505 175.800 0.116 0.000 1.149 191 F CA -1.775 56.296 58.000 0.118 0.000 0.930 191 F CB 0.482 39.535 39.000 0.088 0.000 1.312 191 F HN 0.597 nan 8.300 nan 0.000 0.450 192 G N 0.085 108.994 108.800 0.183 0.000 2.522 192 G HA2 0.438 4.399 3.960 0.001 0.000 0.304 192 G HA3 0.438 4.399 3.960 0.001 0.000 0.304 192 G C 0.296 175.323 174.900 0.212 0.000 1.210 192 G CA -0.084 45.086 45.100 0.117 0.000 0.960 192 G HN 0.930 nan 8.290 nan 0.000 0.497 193 E N -0.136 120.161 120.200 0.161 0.000 2.208 193 E HA -0.027 4.323 4.350 0.001 0.000 0.193 193 E C 2.081 178.809 176.600 0.213 0.000 0.988 193 E CA 1.312 57.838 56.400 0.211 0.000 0.828 193 E CB -0.947 28.890 29.700 0.227 0.000 0.763 193 E HN 0.478 nan 8.360 nan 0.000 0.478 194 G N 1.591 110.486 108.800 0.158 0.000 2.433 194 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 194 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 194 G C 1.850 176.815 174.900 0.108 0.000 1.186 194 G CA 1.750 46.919 45.100 0.115 0.000 0.779 194 G HN 0.501 nan 8.290 nan 0.000 0.543 195 A N 1.140 124.040 122.820 0.134 0.000 1.978 195 A HA 0.213 4.533 4.320 0.001 0.000 0.220 195 A C 2.718 180.311 177.584 0.015 0.000 1.170 195 A CA 2.171 54.261 52.037 0.088 0.000 0.636 195 A CB -0.678 18.403 19.000 0.134 0.000 0.810 195 A HN 0.899 nan 8.150 nan 0.000 0.448 196 A N -0.853 122.030 122.820 0.105 0.000 2.125 196 A HA 0.003 4.323 4.320 0.001 0.000 0.219 196 A C 2.218 179.754 177.584 -0.080 0.000 1.156 196 A CA 1.665 53.692 52.037 -0.017 0.000 0.671 196 A CB -0.573 18.556 19.000 0.215 0.000 0.794 196 A HN 0.415 nan 8.150 nan 0.000 0.459 197 S N -0.034 115.659 115.700 -0.011 0.000 2.489 197 S HA 0.009 4.479 4.470 0.001 0.000 0.228 197 S C 0.670 175.224 174.600 -0.077 0.000 0.995 197 S CA 0.082 58.269 58.200 -0.021 0.000 0.934 197 S CB -0.085 63.127 63.200 0.021 0.000 0.771 197 S HN 0.569 nan 8.310 nan 0.000 0.522 198 E N 0.617 120.752 120.200 -0.108 0.000 2.383 198 E HA 0.124 4.475 4.350 0.001 0.000 0.264 198 E C 1.391 177.895 176.600 -0.160 0.000 1.050 198 E CA 0.051 56.379 56.400 -0.120 0.000 0.896 198 E CB 0.675 30.301 29.700 -0.123 0.000 0.982 198 E HN 0.288 nan 8.360 nan 0.000 0.424 199 G N 3.019 111.744 108.800 -0.125 0.000 2.475 199 G HA2 -0.288 3.672 3.960 0.001 0.000 0.220 199 G HA3 -0.288 3.672 3.960 0.001 0.000 0.220 199 G C 0.944 175.754 174.900 -0.150 0.000 1.125 199 G CA 0.571 45.605 45.100 -0.111 0.000 0.755 199 G HN 0.419 nan 8.290 nan 0.000 0.565 200 D N 0.794 121.076 120.400 -0.197 0.000 2.221 200 D HA -0.023 4.617 4.640 0.001 0.000 0.204 200 D C 2.718 178.771 176.300 -0.411 0.000 0.982 200 D CA 1.060 54.899 54.000 -0.269 0.000 0.857 200 D CB -0.299 40.360 40.800 -0.235 0.000 0.934 200 D HN 0.343 nan 8.370 nan 0.000 0.475 201 A N 0.031 122.544 122.820 -0.511 0.000 1.930 201 A HA -0.211 4.109 4.320 0.001 0.000 0.217 201 A C 2.031 178.996 177.584 -1.033 0.000 1.175 201 A CA 1.761 53.245 52.037 -0.920 0.000 0.627 201 A CB -0.758 17.668 19.000 -0.957 0.000 0.815 201 A HN 0.323 nan 8.150 nan 0.000 0.443 202 H N 0.047 118.723 119.070 -0.657 0.000 2.389 202 H HA 0.093 4.649 4.556 0.001 0.000 0.299 202 H C 2.117 177.266 175.328 -0.298 0.000 1.081 202 H CA 1.711 57.522 56.048 -0.394 0.000 1.345 202 H CB -0.257 29.433 29.762 -0.119 0.000 1.393 202 H HN 0.371 nan 8.280 nan 0.000 0.520 203 A N 0.075 122.716 122.820 -0.298 0.000 1.858 203 A HA -0.075 4.245 4.320 0.001 0.000 0.216 203 A C 2.725 180.079 177.584 -0.384 0.000 1.190 203 A CA 1.645 53.472 52.037 -0.351 0.000 0.617 203 A CB -1.474 17.273 19.000 -0.421 0.000 0.827 203 A HN 0.604 nan 8.150 nan 0.000 0.443 204 G N -1.240 107.309 108.800 -0.418 0.000 2.421 204 G HA2 -0.139 3.821 3.960 0.001 0.000 0.216 204 G HA3 -0.139 3.821 3.960 0.001 0.000 0.216 204 G C 1.349 176.213 174.900 -0.060 0.000 1.171 204 G CA 1.100 46.064 45.100 -0.227 0.000 0.775 204 G HN 0.345 nan 8.290 nan 0.000 0.543 205 F N 1.383 120.923 119.950 -0.684 0.000 2.134 205 F HA -0.040 4.487 4.527 0.001 0.000 0.299 205 F C 2.469 177.986 175.800 -0.471 0.000 1.097 205 F CA 0.965 58.436 58.000 -0.882 0.000 1.264 205 F CB -1.046 37.012 39.000 -1.571 0.000 1.001 205 F HN 0.174 nan 8.300 nan 0.000 0.479 206 N N -0.032 118.555 118.700 -0.187 0.000 2.171 206 N HA -0.170 4.571 4.740 0.001 0.000 0.184 206 N C 1.790 177.404 175.510 0.173 0.000 1.021 206 N CA 1.086 54.185 53.050 0.082 0.000 0.854 206 N CB -0.508 38.020 38.487 0.067 0.000 0.994 206 N HN 0.000 nan 8.380 nan 0.000 0.426 207 F N 1.130 121.040 119.950 -0.065 0.000 2.126 207 F HA 0.003 4.531 4.527 0.001 0.000 0.299 207 F C 2.408 178.225 175.800 0.028 0.000 1.096 207 F CA 0.979 58.961 58.000 -0.030 0.000 1.255 207 F CB -1.130 37.840 39.000 -0.049 0.000 0.997 207 F HN 0.097 nan 8.300 nan 0.000 0.479 208 A N -0.229 122.764 122.820 0.288 0.000 1.940 208 A HA -0.071 4.249 4.320 0.001 0.000 0.219 208 A C 2.438 180.109 177.584 0.144 0.000 1.176 208 A CA 1.963 54.142 52.037 0.238 0.000 0.631 208 A CB -1.228 18.001 19.000 0.381 0.000 0.814 208 A HN 0.312 nan 8.150 nan 0.000 0.446 209 A N -0.526 122.367 122.820 0.121 0.000 1.872 209 A HA -0.029 4.291 4.320 0.001 0.000 0.214 209 A C 2.465 180.072 177.584 0.039 0.000 1.187 209 A CA 2.351 54.427 52.037 0.065 0.000 0.614 209 A CB -1.301 17.744 19.000 0.075 0.000 0.826 209 A HN 0.769 nan 8.150 nan 0.000 0.442 210 T N -1.866 112.700 114.554 0.020 0.000 2.951 210 T HA 0.061 4.411 4.350 0.001 0.000 0.268 210 T C 1.501 176.186 174.700 -0.026 0.000 1.073 210 T CA 1.359 63.442 62.100 -0.029 0.000 1.134 210 T CB -0.357 68.454 68.868 -0.096 0.000 0.884 210 T HN 0.247 nan 8.240 nan 0.000 0.479 211 L N 0.430 121.655 121.223 0.003 0.000 2.592 211 L HA 0.328 4.668 4.340 0.001 0.000 0.227 211 L C 0.102 177.073 176.870 0.168 0.000 1.127 211 L CA -0.048 54.833 54.840 0.070 0.000 0.884 211 L CB -0.586 41.490 42.059 0.029 0.000 1.065 211 L HN 0.318 nan 8.230 nan 0.000 0.457 212 E N -0.031 120.228 120.200 0.099 0.000 2.414 212 E HA -0.192 4.159 4.350 0.001 0.000 0.173 212 E C -0.711 175.934 176.600 0.075 0.000 1.551 212 E CA -0.117 56.324 56.400 0.068 0.000 0.661 212 E CB -1.609 28.118 29.700 0.044 0.000 1.108 212 E HN 0.346 nan 8.360 nan 0.000 0.365 213 C N 1.997 121.343 119.300 0.077 0.000 2.411 213 C HA 0.455 4.915 4.460 0.001 0.000 0.330 213 C C -1.807 173.184 174.990 0.002 0.000 1.224 213 C CA -1.541 57.512 59.018 0.057 0.000 1.770 213 C CB 0.958 28.755 27.740 0.095 0.000 2.297 213 C HN 0.331 nan 8.230 nan 0.000 0.507 214 P HA 0.311 nan 4.420 nan 0.000 0.252 214 P C -0.666 176.595 177.300 -0.065 0.000 1.727 214 P CA 0.570 63.658 63.100 -0.019 0.000 1.134 214 P CB 0.051 31.737 31.700 -0.024 0.000 1.876 215 I N 2.687 123.183 120.570 -0.123 0.000 2.647 215 I HA 0.444 4.614 4.170 0.001 0.000 0.295 215 I C -0.981 174.951 176.117 -0.308 0.000 1.078 215 I CA -1.778 59.357 61.300 -0.275 0.000 1.048 215 I CB 2.233 39.948 38.000 -0.475 0.000 1.239 215 I HN -0.044 nan 8.210 nan 0.000 0.421 216 I N 7.120 127.520 120.570 -0.283 0.000 2.330 216 I HA 0.291 4.462 4.170 0.001 0.000 0.289 216 I C -1.063 174.912 176.117 -0.237 0.000 1.001 216 I CA -0.447 60.746 61.300 -0.178 0.000 1.193 216 I CB 0.968 38.923 38.000 -0.074 0.000 1.345 216 I HN 0.344 nan 8.210 nan 0.000 0.461 217 F N 6.398 126.382 119.950 0.057 0.000 2.420 217 F HA 0.315 4.842 4.527 0.001 0.000 0.352 217 F C -0.161 175.669 175.800 0.050 0.000 1.108 217 F CA -0.407 57.701 58.000 0.181 0.000 1.162 217 F CB 0.614 39.724 39.000 0.184 0.000 1.118 217 F HN 0.262 nan 8.300 nan 0.000 0.510 218 F N 4.518 124.439 119.950 -0.048 0.000 2.434 218 F HA 0.419 4.946 4.527 0.001 0.000 0.355 218 F C -0.640 174.824 175.800 -0.560 0.000 1.115 218 F CA -1.252 56.579 58.000 -0.282 0.000 1.010 218 F CB 0.645 39.367 39.000 -0.463 0.000 1.234 218 F HN 0.493 nan 8.300 nan 0.000 0.439 219 C N 7.610 126.494 119.300 -0.695 0.000 2.265 219 C HA 0.550 5.010 4.460 0.001 0.000 0.332 219 C C 0.255 175.068 174.990 -0.295 0.000 1.248 219 C CA -0.658 57.902 59.018 -0.763 0.000 1.727 219 C CB -0.337 27.089 27.740 -0.524 0.000 2.348 219 C HN 0.855 nan 8.230 nan 0.000 0.519 220 R N 4.560 125.018 120.500 -0.069 0.000 2.242 220 R HA 0.174 4.514 4.340 0.001 0.000 0.334 220 R C -0.133 176.170 176.300 0.005 0.000 1.071 220 R CA 0.000 56.139 56.100 0.064 0.000 0.922 220 R CB 0.273 30.655 30.300 0.137 0.000 1.023 220 R HN 0.667 nan 8.270 nan 0.000 0.458 221 N N 3.227 121.922 118.700 -0.009 0.000 2.589 221 N HA 0.002 4.742 4.740 0.001 0.000 0.232 221 N C -0.437 175.065 175.510 -0.013 0.000 1.015 221 N CA -0.324 52.733 53.050 0.013 0.000 0.931 221 N CB 0.653 39.154 38.487 0.023 0.000 1.150 221 N HN 0.524 nan 8.380 nan 0.000 0.512 222 N N 2.538 121.223 118.700 -0.024 0.000 2.273 222 N HA 0.175 4.916 4.740 0.001 0.000 0.231 222 N C 1.041 176.456 175.510 -0.158 0.000 1.134 222 N CA 0.165 53.151 53.050 -0.105 0.000 0.856 222 N CB 0.174 38.607 38.487 -0.090 0.000 1.068 222 N HN 0.552 nan 8.380 nan 0.000 0.510 223 G N -1.060 107.665 108.800 -0.125 0.000 2.284 223 G HA2 -0.282 3.678 3.960 0.001 0.000 0.247 223 G HA3 -0.282 3.678 3.960 0.001 0.000 0.247 223 G C -0.503 174.067 174.900 -0.550 0.000 1.012 223 G CA 0.487 45.421 45.100 -0.277 0.000 0.618 223 G HN 0.418 nan 8.290 nan 0.000 0.521 224 Y N -0.115 120.133 120.300 -0.087 0.000 2.534 224 Y HA 0.664 5.214 4.550 0.001 0.000 0.345 224 Y C 0.064 175.938 175.900 -0.043 0.000 1.031 224 Y CA -0.428 57.627 58.100 -0.074 0.000 1.022 224 Y CB 2.264 40.686 38.460 -0.063 0.000 1.292 224 Y HN 0.639 nan 8.280 nan 0.000 0.459 225 A N 4.142 127.020 122.820 0.097 0.000 2.360 225 A HA 0.737 5.057 4.320 0.001 0.000 0.309 225 A C 0.388 177.918 177.584 -0.090 0.000 1.311 225 A CA -0.415 51.647 52.037 0.041 0.000 0.805 225 A CB -0.513 18.498 19.000 0.018 0.000 1.144 225 A HN 0.865 nan 8.150 nan 0.000 0.486 226 I N 0.667 121.129 120.570 -0.179 0.000 4.906 226 I HA -0.469 3.702 4.170 0.001 0.000 0.038 226 I C 2.125 177.926 176.117 -0.525 0.000 0.635 226 I CA 2.139 63.221 61.300 -0.364 0.000 0.216 226 I CB -1.287 36.433 38.000 -0.466 0.000 0.325 226 I HN 0.799 nan 8.210 nan 0.000 0.150 227 S N -0.350 114.931 115.700 -0.698 0.000 2.535 227 S HA 0.127 4.598 4.470 0.001 0.000 0.214 227 S C 0.554 174.895 174.600 -0.432 0.000 0.980 227 S CA 0.361 57.814 58.200 -1.245 0.000 0.907 227 S CB -0.029 62.693 63.200 -0.797 0.000 0.790 227 S HN 0.547 nan 8.310 nan 0.000 0.510 228 T N 6.021 120.464 114.554 -0.186 0.000 2.728 228 T HA 0.422 4.772 4.350 0.001 0.000 0.296 228 T C -2.568 172.116 174.700 -0.026 0.000 0.940 228 T CA -1.255 60.798 62.100 -0.078 0.000 1.013 228 T CB 1.351 70.163 68.868 -0.093 0.000 0.912 228 T HN 0.319 nan 8.240 nan 0.000 0.484 229 P HA 0.159 nan 4.420 nan 0.000 0.276 229 P C 1.151 178.261 177.300 -0.317 0.000 1.252 229 P CA -0.432 62.482 63.100 -0.309 0.000 0.802 229 P CB 0.616 32.200 31.700 -0.193 0.000 1.035 230 T N -2.606 111.702 114.554 -0.410 0.000 2.929 230 T HA -0.161 4.189 4.350 0.001 0.000 0.271 230 T C 1.751 176.077 174.700 -0.623 0.000 1.085 230 T CA 1.674 63.438 62.100 -0.560 0.000 1.125 230 T CB -1.347 67.222 68.868 -0.499 0.000 0.874 230 T HN 0.511 nan 8.240 nan 0.000 0.494 231 S N 1.696 117.186 115.700 -0.351 0.000 2.469 231 S HA -0.090 4.380 4.470 0.001 0.000 0.238 231 S C 1.636 176.113 174.600 -0.206 0.000 0.998 231 S CA 0.907 58.963 58.200 -0.239 0.000 0.957 231 S CB -0.439 62.686 63.200 -0.124 0.000 0.764 231 S HN 0.746 nan 8.310 nan 0.000 0.514 232 E N -0.372 119.703 120.200 -0.209 0.000 2.498 232 E HA 0.163 4.514 4.350 0.001 0.000 0.203 232 E C 1.613 178.117 176.600 -0.159 0.000 1.013 232 E CA -0.029 56.284 56.400 -0.144 0.000 0.927 232 E CB 0.152 29.793 29.700 -0.098 0.000 1.012 232 E HN 0.428 nan 8.360 nan 0.000 0.482 233 Q N 0.056 119.690 119.800 -0.277 0.000 2.297 233 Q HA 0.032 4.372 4.340 0.001 0.000 0.203 233 Q C -0.507 175.444 176.000 -0.082 0.000 0.931 233 Q CA 0.786 56.466 55.803 -0.205 0.000 0.885 233 Q CB 0.449 29.035 28.738 -0.253 0.000 0.991 233 Q HN 0.261 nan 8.270 nan 0.000 0.498 234 Y N -4.819 115.471 120.300 -0.017 0.000 2.713 234 Y HA 0.647 5.198 4.550 0.001 0.000 0.335 234 Y C -0.157 175.737 175.900 -0.009 0.000 1.222 234 Y CA -1.176 56.918 58.100 -0.010 0.000 1.061 234 Y CB 0.453 38.915 38.460 0.003 0.000 1.314 234 Y HN -0.375 nan 8.280 nan 0.000 0.453 235 R N 0.471 121.143 120.500 0.286 0.000 2.521 235 R HA 0.345 4.685 4.340 0.001 0.000 0.289 235 R C 0.467 176.875 176.300 0.179 0.000 0.936 235 R CA 0.293 56.500 56.100 0.179 0.000 1.089 235 R CB 1.187 31.532 30.300 0.074 0.000 1.348 235 R HN 1.014 nan 8.270 nan 0.000 0.536 236 G N 0.327 109.234 108.800 0.179 0.000 2.510 236 G HA2 0.006 3.967 3.960 0.001 0.000 0.280 236 G HA3 0.006 3.967 3.960 0.001 0.000 0.280 236 G C -0.640 174.296 174.900 0.060 0.000 1.386 236 G CA -0.248 44.896 45.100 0.073 0.000 1.047 236 G HN -0.001 nan 8.290 nan 0.000 0.527 237 D N -0.170 120.225 120.400 -0.009 0.000 2.608 237 D HA 0.433 5.073 4.640 0.001 0.000 0.224 237 D C 1.225 177.444 176.300 -0.134 0.000 1.123 237 D CA 1.140 55.131 54.000 -0.015 0.000 1.030 237 D CB -0.738 40.060 40.800 -0.004 0.000 1.093 237 D HN 0.883 nan 8.370 nan 0.000 0.497 238 G N 1.911 110.506 108.800 -0.341 0.000 2.641 238 G HA2 -0.323 3.637 3.960 0.001 0.000 0.254 238 G HA3 -0.323 3.637 3.960 0.001 0.000 0.254 238 G C 0.749 175.322 174.900 -0.546 0.000 1.315 238 G CA -0.027 44.694 45.100 -0.631 0.000 0.907 238 G HN 0.362 nan 8.290 nan 0.000 0.572 239 I N 1.317 121.698 120.570 -0.316 0.000 2.703 239 I HA 0.203 4.374 4.170 0.001 0.000 0.259 239 I C 3.151 179.247 176.117 -0.036 0.000 1.151 239 I CA 2.075 63.308 61.300 -0.112 0.000 1.470 239 I CB -0.931 37.091 38.000 0.036 0.000 1.112 239 I HN 0.838 nan 8.210 nan 0.000 0.437 240 A N 0.538 123.317 122.820 -0.069 0.000 1.940 240 A HA -0.148 4.173 4.320 0.001 0.000 0.219 240 A C 2.440 180.002 177.584 -0.036 0.000 1.176 240 A CA 1.836 53.841 52.037 -0.053 0.000 0.631 240 A CB -0.949 18.019 19.000 -0.054 0.000 0.814 240 A HN 0.371 nan 8.150 nan 0.000 0.446 241 A N -0.490 122.303 122.820 -0.045 0.000 2.172 241 A HA -0.057 4.263 4.320 0.001 0.000 0.216 241 A C 2.099 179.681 177.584 -0.003 0.000 1.154 241 A CA 1.078 53.098 52.037 -0.028 0.000 0.701 241 A CB -0.383 18.596 19.000 -0.035 0.000 0.789 241 A HN 0.586 nan 8.150 nan 0.000 0.465 242 R N -0.729 119.793 120.500 0.038 0.000 2.153 242 R HA -0.009 4.332 4.340 0.001 0.000 0.218 242 R C 2.317 178.735 176.300 0.197 0.000 1.072 242 R CA 0.721 56.900 56.100 0.131 0.000 0.990 242 R CB -0.412 30.054 30.300 0.276 0.000 0.889 242 R HN 0.483 nan 8.270 nan 0.000 0.452 243 G N 2.531 111.390 108.800 0.098 0.000 2.459 243 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 243 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 243 G C -0.904 174.034 174.900 0.062 0.000 1.183 243 G CA 0.571 45.693 45.100 0.036 0.000 0.776 243 G HN 0.229 nan 8.290 nan 0.000 0.552 244 P HA -0.074 nan 4.420 nan 0.000 0.216 244 P C 2.090 179.375 177.300 -0.024 0.000 1.150 244 P CA 1.741 64.829 63.100 -0.019 0.000 0.843 244 P CB -0.431 31.251 31.700 -0.030 0.000 0.787 245 G N -1.797 106.970 108.800 -0.055 0.000 2.462 245 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 245 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 245 G C 0.793 175.566 174.900 -0.212 0.000 1.121 245 G CA 0.597 45.600 45.100 -0.161 0.000 0.758 245 G HN 0.296 nan 8.290 nan 0.000 0.559 246 Y N -0.071 120.228 120.300 -0.003 0.000 2.466 246 Y HA 0.358 4.908 4.550 0.001 0.000 0.272 246 Y C 2.015 177.894 175.900 -0.035 0.000 1.169 246 Y CA -0.088 58.010 58.100 -0.004 0.000 1.285 246 Y CB 0.409 38.880 38.460 0.017 0.000 1.078 246 Y HN 0.256 nan 8.280 nan 0.000 0.523 247 G N 0.901 109.741 108.800 0.067 0.000 2.136 247 G HA2 -0.288 3.672 3.960 0.001 0.000 0.242 247 G HA3 -0.288 3.672 3.960 0.001 0.000 0.242 247 G C -0.081 174.795 174.900 -0.041 0.000 0.989 247 G CA -0.042 45.060 45.100 0.003 0.000 0.682 247 G HN 0.308 nan 8.290 nan 0.000 0.522 248 I N 1.750 122.295 120.570 -0.041 0.000 2.336 248 I HA 0.355 4.526 4.170 0.001 0.000 0.292 248 I C 1.022 177.017 176.117 -0.203 0.000 0.991 248 I CA -1.046 60.168 61.300 -0.143 0.000 1.227 248 I CB 1.160 39.078 38.000 -0.137 0.000 1.366 248 I HN -0.028 nan 8.210 nan 0.000 0.466 249 M N 4.813 124.189 119.600 -0.374 0.000 2.269 249 M HA 0.138 4.618 4.480 0.001 0.000 0.350 249 M C -0.123 176.064 176.300 -0.189 0.000 1.429 249 M CA 0.813 55.904 55.300 -0.350 0.000 1.063 249 M CB -0.078 32.104 32.600 -0.697 0.000 1.841 249 M HN 0.508 nan 8.290 nan 0.000 0.455 250 S N 3.788 119.445 115.700 -0.072 0.000 2.549 250 S HA 0.842 5.313 4.470 0.001 0.000 0.280 250 S C -0.772 173.820 174.600 -0.014 0.000 1.109 250 S CA -0.772 57.404 58.200 -0.040 0.000 0.905 250 S CB 2.808 65.972 63.200 -0.061 0.000 1.081 250 S HN 0.735 nan 8.310 nan 0.000 0.477 251 I N 1.214 121.771 120.570 -0.022 0.000 2.918 251 I HA 0.556 4.726 4.170 0.001 0.000 0.301 251 I C -1.385 174.707 176.117 -0.041 0.000 1.312 251 I CA -0.743 60.541 61.300 -0.028 0.000 1.007 251 I CB 2.017 39.998 38.000 -0.032 0.000 1.281 251 I HN 0.614 nan 8.210 nan 0.000 0.440 252 R N 5.419 125.912 120.500 -0.012 0.000 2.599 252 R HA 0.797 5.138 4.340 0.001 0.000 0.295 252 R C -1.720 174.615 176.300 0.058 0.000 0.963 252 R CA -0.540 55.555 56.100 -0.008 0.000 0.883 252 R CB 1.925 32.229 30.300 0.005 0.000 1.171 252 R HN 0.481 nan 8.270 nan 0.000 0.450 253 V N -0.041 119.900 119.914 0.045 0.000 3.001 253 V HA 0.431 4.552 4.120 0.001 0.000 0.314 253 V C -0.695 175.447 176.094 0.079 0.000 1.099 253 V CA -1.092 61.281 62.300 0.123 0.000 0.989 253 V CB 1.900 33.816 31.823 0.156 0.000 1.040 253 V HN 0.779 nan 8.190 nan 0.000 0.434 254 D N 2.404 122.850 120.400 0.078 0.000 2.342 254 D HA 0.277 4.917 4.640 0.001 0.000 0.260 254 D C 1.273 177.618 176.300 0.074 0.000 1.278 254 D CA 0.890 54.932 54.000 0.070 0.000 0.910 254 D CB 1.208 42.034 40.800 0.043 0.000 1.079 254 D HN 0.918 nan 8.370 nan 0.000 0.496 255 G N 3.704 112.550 108.800 0.078 0.000 2.598 255 G HA2 -0.206 3.755 3.960 0.001 0.000 0.215 255 G HA3 -0.206 3.755 3.960 0.001 0.000 0.215 255 G C 1.153 176.093 174.900 0.066 0.000 1.131 255 G CA -0.116 45.040 45.100 0.093 0.000 0.785 255 G HN 0.424 nan 8.290 nan 0.000 0.539 256 N N 0.764 119.504 118.700 0.066 0.000 2.383 256 N HA 0.060 4.801 4.740 0.001 0.000 0.192 256 N C -0.490 175.037 175.510 0.028 0.000 1.141 256 N CA 0.176 53.259 53.050 0.055 0.000 0.851 256 N CB 0.556 39.118 38.487 0.126 0.000 0.976 256 N HN 0.199 nan 8.380 nan 0.000 0.465 257 D N 0.625 121.032 120.400 0.011 0.000 2.446 257 D HA 0.054 4.694 4.640 0.001 0.000 0.251 257 D C 1.465 177.728 176.300 -0.061 0.000 1.137 257 D CA -0.502 53.472 54.000 -0.044 0.000 0.890 257 D CB 1.148 41.929 40.800 -0.032 0.000 1.071 257 D HN -0.099 nan 8.370 nan 0.000 0.528 258 V N 2.284 122.094 119.914 -0.173 0.000 2.370 258 V HA -0.229 3.891 4.120 0.001 0.000 0.252 258 V C 1.730 177.799 176.094 -0.042 0.000 1.068 258 V CA 1.293 63.490 62.300 -0.173 0.000 1.061 258 V CB -1.063 30.566 31.823 -0.322 0.000 0.656 258 V HN 0.320 nan 8.190 nan 0.000 0.455 259 F N 1.614 121.551 119.950 -0.023 0.000 2.234 259 F HA 0.342 4.869 4.527 0.001 0.000 0.296 259 F C 2.707 178.551 175.800 0.072 0.000 1.089 259 F CA 0.589 58.583 58.000 -0.010 0.000 1.343 259 F CB -1.392 37.520 39.000 -0.147 0.000 1.040 259 F HN 0.253 nan 8.300 nan 0.000 0.498 260 A N 0.070 122.979 122.820 0.148 0.000 1.902 260 A HA -0.106 4.214 4.320 0.001 0.000 0.217 260 A C 2.424 180.169 177.584 0.269 0.000 1.181 260 A CA 1.901 53.982 52.037 0.072 0.000 0.623 260 A CB -1.196 17.718 19.000 -0.143 0.000 0.818 260 A HN 0.150 nan 8.150 nan 0.000 0.443 261 V N -1.297 118.755 119.914 0.230 0.000 2.295 261 V HA -0.294 3.826 4.120 0.001 0.000 0.246 261 V C 2.350 178.606 176.094 0.269 0.000 1.049 261 V CA 2.183 64.650 62.300 0.278 0.000 1.024 261 V CB -1.071 30.919 31.823 0.280 0.000 0.648 261 V HN 0.717 nan 8.190 nan 0.000 0.447 262 Y N 1.868 122.266 120.300 0.163 0.000 2.097 262 Y HA -0.269 4.282 4.550 0.001 0.000 0.282 262 Y C 2.553 178.531 175.900 0.130 0.000 1.152 262 Y CA 2.246 60.425 58.100 0.132 0.000 1.136 262 Y CB -0.408 38.150 38.460 0.162 0.000 0.975 262 Y HN 0.274 nan 8.280 nan 0.000 0.498 263 N N 0.505 119.351 118.700 0.243 0.000 2.069 263 N HA -0.195 4.545 4.740 0.001 0.000 0.191 263 N C 1.981 177.494 175.510 0.005 0.000 1.031 263 N CA 1.677 54.810 53.050 0.139 0.000 0.852 263 N CB -0.928 37.763 38.487 0.339 0.000 1.018 263 N HN 0.552 nan 8.380 nan 0.000 0.423 264 A N 0.131 123.007 122.820 0.095 0.000 1.902 264 A HA -0.116 4.205 4.320 0.001 0.000 0.217 264 A C 2.358 179.902 177.584 -0.066 0.000 1.181 264 A CA 2.043 54.078 52.037 -0.003 0.000 0.623 264 A CB -1.083 17.958 19.000 0.067 0.000 0.818 264 A HN 0.326 nan 8.150 nan 0.000 0.443 265 T N -0.403 114.132 114.554 -0.031 0.000 2.777 265 T HA -0.129 4.221 4.350 0.001 0.000 0.266 265 T C 1.972 176.546 174.700 -0.210 0.000 1.040 265 T CA 1.690 63.750 62.100 -0.066 0.000 1.141 265 T CB -0.174 68.695 68.868 0.000 0.000 0.868 265 T HN 0.652 nan 8.240 nan 0.000 0.444 266 K N 0.990 121.189 120.400 -0.335 0.000 2.026 266 K HA -0.185 4.135 4.320 0.001 0.000 0.208 266 K C 2.312 178.757 176.600 -0.259 0.000 1.048 266 K CA 1.689 57.758 56.287 -0.363 0.000 0.929 266 K CB -0.067 32.115 32.500 -0.531 0.000 0.713 266 K HN 0.157 nan 8.250 nan 0.000 0.439 267 E N 0.347 120.401 120.200 -0.243 0.000 2.072 267 E HA -0.055 4.296 4.350 0.001 0.000 0.190 267 E C 1.680 178.025 176.600 -0.425 0.000 0.982 267 E CA 1.395 57.641 56.400 -0.256 0.000 0.803 267 E CB -0.263 29.315 29.700 -0.204 0.000 0.755 267 E HN 0.399 nan 8.360 nan 0.000 0.453 268 A N 1.333 123.863 122.820 -0.483 0.000 1.908 268 A HA -0.211 4.110 4.320 0.001 0.000 0.218 268 A C 2.302 179.511 177.584 -0.624 0.000 1.181 268 A CA 1.720 53.257 52.037 -0.833 0.000 0.627 268 A CB -0.628 18.104 19.000 -0.447 0.000 0.818 268 A HN 0.194 nan 8.150 nan 0.000 0.445 269 R N -0.282 120.012 120.500 -0.343 0.000 2.073 269 R HA -0.140 4.201 4.340 0.001 0.000 0.234 269 R C 2.442 178.616 176.300 -0.210 0.000 1.134 269 R CA 1.749 57.715 56.100 -0.224 0.000 0.952 269 R CB -0.447 29.756 30.300 -0.162 0.000 0.850 269 R HN 0.601 nan 8.270 nan 0.000 0.433 270 R N 0.340 120.709 120.500 -0.218 0.000 2.083 270 R HA -0.130 4.210 4.340 0.001 0.000 0.237 270 R C 2.348 178.553 176.300 -0.159 0.000 1.137 270 R CA 1.780 57.785 56.100 -0.159 0.000 0.951 270 R CB -0.068 30.147 30.300 -0.141 0.000 0.851 270 R HN 0.229 nan 8.270 nan 0.000 0.434 271 R N -0.458 119.882 120.500 -0.267 0.000 2.075 271 R HA 0.042 4.383 4.340 0.001 0.000 0.226 271 R C 2.371 178.669 176.300 -0.002 0.000 1.114 271 R CA 0.948 56.949 56.100 -0.165 0.000 0.972 271 R CB -0.242 29.920 30.300 -0.229 0.000 0.869 271 R HN 0.229 nan 8.270 nan 0.000 0.437 272 A N 0.988 123.753 122.820 -0.092 0.000 1.908 272 A HA -0.137 4.183 4.320 0.001 0.000 0.218 272 A C 2.328 179.935 177.584 0.038 0.000 1.181 272 A CA 1.591 53.708 52.037 0.134 0.000 0.627 272 A CB -0.546 18.502 19.000 0.080 0.000 0.818 272 A HN 0.110 nan 8.150 nan 0.000 0.445 273 V N -0.462 119.435 119.914 -0.027 0.000 2.379 273 V HA -0.152 3.968 4.120 0.001 0.000 0.245 273 V C 2.978 179.062 176.094 -0.017 0.000 1.044 273 V CA 1.758 64.041 62.300 -0.029 0.000 1.036 273 V CB -1.186 30.609 31.823 -0.046 0.000 0.664 273 V HN 0.601 nan 8.190 nan 0.000 0.453 274 A N -0.240 122.571 122.820 -0.014 0.000 1.968 274 A HA -0.150 4.171 4.320 0.001 0.000 0.217 274 A C 2.056 179.647 177.584 0.011 0.000 1.169 274 A CA 1.648 53.682 52.037 -0.006 0.000 0.638 274 A CB -0.242 18.753 19.000 -0.009 0.000 0.812 274 A HN 0.631 nan 8.150 nan 0.000 0.446 275 E N -1.334 118.888 120.200 0.037 0.000 2.511 275 E HA 0.115 4.465 4.350 0.001 0.000 0.209 275 E C -0.622 176.000 176.600 0.036 0.000 0.986 275 E CA -0.226 56.202 56.400 0.046 0.000 0.974 275 E CB 0.092 29.845 29.700 0.087 0.000 1.030 275 E HN 0.662 nan 8.360 nan 0.000 0.490 276 N N 2.524 121.243 118.700 0.032 0.000 2.667 276 N HA -0.235 4.506 4.740 0.001 0.000 0.263 276 N C -0.897 174.630 175.510 0.028 0.000 1.038 276 N CA 0.645 53.705 53.050 0.017 0.000 0.749 276 N CB -0.712 37.768 38.487 -0.010 0.000 0.892 276 N HN 0.326 nan 8.380 nan 0.000 0.546 277 Q N -0.783 119.053 119.800 0.059 0.000 2.315 277 Q HA 0.593 4.933 4.340 0.001 0.000 0.273 277 Q C -3.215 172.795 176.000 0.018 0.000 1.053 277 Q CA -1.977 53.833 55.803 0.010 0.000 0.817 277 Q CB 3.094 31.809 28.738 -0.039 0.000 1.326 277 Q HN -0.105 nan 8.270 nan 0.000 0.423 278 P HA 0.251 nan 4.420 nan 0.000 0.274 278 P C -1.236 175.938 177.300 -0.210 0.000 1.231 278 P CA -0.066 62.999 63.100 -0.058 0.000 0.790 278 P CB 0.474 32.187 31.700 0.023 0.000 0.951 279 F N 0.891 120.798 119.950 -0.072 0.000 2.565 279 F HA 0.439 4.966 4.527 0.000 0.000 0.313 279 F C -0.047 175.744 175.800 -0.014 0.000 1.091 279 F CA -0.951 57.019 58.000 -0.049 0.000 0.915 279 F CB 1.901 40.858 39.000 -0.071 0.000 1.208 279 F HN 0.071 nan 8.300 nan 0.000 0.453 280 L N 4.738 126.018 121.223 0.096 0.000 2.313 280 L HA 0.694 5.034 4.340 0.001 0.000 0.283 280 L C -1.264 175.591 176.870 -0.025 0.000 1.013 280 L CA -0.372 54.487 54.840 0.032 0.000 0.816 280 L CB 1.024 43.001 42.059 -0.135 0.000 1.236 280 L HN 0.480 nan 8.230 nan 0.000 0.419 281 I N 4.527 125.025 120.570 -0.120 0.000 2.389 281 I HA 0.382 4.553 4.170 0.001 0.000 0.288 281 I C -0.461 175.376 176.117 -0.466 0.000 0.999 281 I CA -0.475 60.654 61.300 -0.285 0.000 1.129 281 I CB 1.827 39.588 38.000 -0.398 0.000 1.288 281 I HN 0.638 nan 8.210 nan 0.000 0.444 282 E N 6.039 126.049 120.200 -0.317 0.000 2.092 282 E HA 0.606 4.957 4.350 0.001 0.000 0.271 282 E C -0.903 175.531 176.600 -0.277 0.000 0.919 282 E CA -0.696 55.525 56.400 -0.299 0.000 0.760 282 E CB 1.370 30.980 29.700 -0.150 0.000 1.106 282 E HN 0.716 nan 8.360 nan 0.000 0.408 283 A N 6.303 128.918 122.820 -0.343 0.000 2.252 283 A HA 0.394 4.714 4.320 0.001 0.000 0.309 283 A C -0.232 177.327 177.584 -0.040 0.000 1.285 283 A CA -0.718 51.230 52.037 -0.147 0.000 0.900 283 A CB 0.393 19.373 19.000 -0.034 0.000 1.157 283 A HN 0.634 nan 8.150 nan 0.000 0.536 284 M N 3.522 123.119 119.600 -0.005 0.000 2.146 284 M HA 0.313 4.794 4.480 0.001 0.000 0.352 284 M C 0.525 176.823 176.300 -0.004 0.000 1.343 284 M CA 0.311 55.616 55.300 0.009 0.000 1.115 284 M CB -0.205 32.423 32.600 0.047 0.000 1.657 284 M HN 0.850 nan 8.290 nan 0.000 0.471 285 T N 0.043 114.558 114.554 -0.065 0.000 2.626 285 T HA 0.713 5.063 4.350 0.001 0.000 0.279 285 T C -1.513 172.999 174.700 -0.313 0.000 0.983 285 T CA -0.747 61.269 62.100 -0.140 0.000 1.059 285 T CB 1.945 70.770 68.868 -0.073 0.000 1.396 285 T HN 0.537 nan 8.240 nan 0.000 0.519 286 Y N 0.015 119.999 120.300 -0.528 0.000 2.401 286 Y HA 0.545 5.096 4.550 0.001 0.000 0.330 286 Y C -0.318 175.417 175.900 -0.274 0.000 1.071 286 Y CA -0.948 56.780 58.100 -0.620 0.000 1.049 286 Y CB 1.721 39.263 38.460 -1.529 0.000 1.239 286 Y HN 0.736 nan 8.280 nan 0.000 0.437 287 R N 6.978 127.111 120.500 -0.611 0.000 2.309 287 R HA 0.244 4.584 4.340 0.001 0.000 0.331 287 R C 0.423 176.588 176.300 -0.226 0.000 1.116 287 R CA 0.348 56.271 56.100 -0.295 0.000 0.970 287 R CB 0.008 30.198 30.300 -0.184 0.000 1.024 287 R HN 0.995 nan 8.270 nan 0.000 0.472 288 I N 2.447 123.047 120.570 0.051 0.000 2.406 288 I HA -0.066 4.104 4.170 0.001 0.000 0.249 288 I C 1.557 177.732 176.117 0.098 0.000 1.122 288 I CA 0.775 62.198 61.300 0.205 0.000 1.431 288 I CB -0.209 37.938 38.000 0.245 0.000 1.087 288 I HN 0.614 nan 8.210 nan 0.000 0.424 289 G N -0.175 108.686 108.800 0.102 0.000 2.621 289 G HA2 0.138 4.099 3.960 0.001 0.000 0.271 289 G HA3 0.138 4.099 3.960 0.001 0.000 0.271 289 G C -0.168 174.663 174.900 -0.115 0.000 1.236 289 G CA -0.420 44.689 45.100 0.014 0.000 0.958 289 G HN 0.159 nan 8.290 nan 0.000 0.512 290 H N -1.181 117.909 119.070 0.033 0.000 2.822 290 H HA -0.025 4.531 4.556 0.001 0.000 0.373 290 H C 1.343 176.715 175.328 0.074 0.000 1.223 290 H CA 0.803 56.888 56.048 0.061 0.000 1.436 290 H CB 0.590 30.408 29.762 0.092 0.000 1.439 290 H HN 0.778 nan 8.280 nan 0.000 0.618 291 H N 0.706 119.902 119.070 0.211 0.000 2.353 291 H HA -0.100 4.456 4.556 0.001 0.000 0.300 291 H C 0.276 175.641 175.328 0.062 0.000 1.090 291 H CA 1.495 57.620 56.048 0.128 0.000 1.327 291 H CB 0.430 30.275 29.762 0.139 0.000 1.383 291 H HN 0.567 nan 8.280 nan 0.000 0.508 292 S N -3.104 112.578 115.700 -0.030 0.000 2.703 292 S HA 0.127 4.597 4.470 0.001 0.000 0.273 292 S C 0.976 175.584 174.600 0.012 0.000 1.178 292 S CA -0.231 57.867 58.200 -0.171 0.000 0.838 292 S CB 0.618 63.739 63.200 -0.131 0.000 1.178 292 S HN 0.326 nan 8.310 nan 0.000 0.494 293 T N -0.776 113.693 114.554 -0.142 0.000 3.072 293 T HA 0.078 4.428 4.350 0.001 0.000 0.266 293 T C 1.266 175.962 174.700 -0.005 0.000 1.127 293 T CA 1.245 63.297 62.100 -0.079 0.000 1.107 293 T CB -0.671 68.044 68.868 -0.255 0.000 0.910 293 T HN 0.485 nan 8.240 nan 0.000 0.513 294 S N 1.159 116.917 115.700 0.097 0.000 2.593 294 S HA 0.185 4.655 4.470 0.001 0.000 0.217 294 S C 0.122 174.783 174.600 0.101 0.000 0.966 294 S CA -0.290 57.984 58.200 0.123 0.000 0.914 294 S CB -0.119 63.201 63.200 0.200 0.000 0.776 294 S HN 0.688 nan 8.310 nan 0.000 0.523 295 D N 1.537 121.996 120.400 0.099 0.000 2.391 295 D HA 0.298 4.938 4.640 0.001 0.000 0.245 295 D C -1.543 174.724 176.300 -0.054 0.000 1.069 295 D CA -0.513 53.559 54.000 0.121 0.000 0.831 295 D CB 1.206 42.176 40.800 0.284 0.000 1.204 295 D HN -0.174 nan 8.370 nan 0.000 0.503 296 D N 2.035 122.408 120.400 -0.045 0.000 2.473 296 D HA 0.105 4.746 4.640 0.001 0.000 0.226 296 D C 0.767 177.037 176.300 -0.050 0.000 1.089 296 D CA -0.439 53.469 54.000 -0.153 0.000 0.883 296 D CB 0.968 41.702 40.800 -0.110 0.000 1.029 296 D HN 0.263 nan 8.370 nan 0.000 0.517 297 S N 1.608 117.357 115.700 0.081 0.000 2.474 297 S HA -0.174 4.297 4.470 0.001 0.000 0.235 297 S C 1.709 175.872 174.600 -0.728 0.000 0.997 297 S CA 0.873 58.791 58.200 -0.469 0.000 0.949 297 S CB -0.389 62.711 63.200 -0.166 0.000 0.766 297 S HN 0.377 nan 8.310 nan 0.000 0.517 298 S N 1.561 117.101 115.700 -0.267 0.000 2.515 298 S HA 0.271 4.741 4.470 0.001 0.000 0.231 298 S C 1.801 176.286 174.600 -0.193 0.000 0.987 298 S CA 0.384 58.465 58.200 -0.198 0.000 0.936 298 S CB -0.555 62.612 63.200 -0.055 0.000 0.766 298 S HN 0.721 nan 8.310 nan 0.000 0.528 299 A N 0.986 123.675 122.820 -0.219 0.000 2.121 299 A HA 0.121 4.441 4.320 0.001 0.000 0.218 299 A C 1.531 179.134 177.584 0.032 0.000 1.154 299 A CA 0.982 52.986 52.037 -0.054 0.000 0.679 299 A CB -0.674 18.360 19.000 0.057 0.000 0.795 299 A HN 1.013 nan 8.150 nan 0.000 0.458 300 Y N -2.285 118.024 120.300 0.014 0.000 2.791 300 Y HA 0.475 5.026 4.550 0.001 0.000 0.263 300 Y C 0.019 175.932 175.900 0.023 0.000 1.089 300 Y CA -0.612 57.499 58.100 0.019 0.000 1.253 300 Y CB -0.244 38.222 38.460 0.012 0.000 1.360 300 Y HN 0.346 nan 8.280 nan 0.000 0.569 310 D N 1.048 121.605 120.400 0.263 0.000 2.144 310 D HA -0.110 4.530 4.640 0.001 0.000 0.199 310 D C 1.581 177.978 176.300 0.162 0.000 0.984 310 D CA 1.685 55.834 54.000 0.250 0.000 0.834 310 D CB 0.296 41.183 40.800 0.145 0.000 0.955 310 D HN 0.133 nan 8.370 nan 0.000 0.465 311 K N -1.201 119.246 120.400 0.078 0.000 2.348 311 K HA 0.222 4.542 4.320 0.001 0.000 0.194 311 K C 1.606 178.222 176.600 0.027 0.000 1.052 311 K CA 0.265 56.573 56.287 0.034 0.000 1.004 311 K CB 0.550 33.050 32.500 0.000 0.000 0.873 311 K HN 0.015 nan 8.250 nan 0.000 0.523 312 Q N -0.281 119.517 119.800 -0.002 0.000 2.211 312 Q HA 0.101 4.441 4.340 0.001 0.000 0.242 312 Q C -0.761 175.220 176.000 -0.032 0.000 0.825 312 Q CA 0.136 55.912 55.803 -0.045 0.000 0.951 312 Q CB 1.270 29.927 28.738 -0.134 0.000 1.130 312 Q HN -0.025 nan 8.270 nan 0.000 0.496 313 D N 0.241 120.661 120.400 0.034 0.000 2.668 313 D HA 0.064 4.705 4.640 0.001 0.000 0.247 313 D C -1.802 174.671 176.300 0.288 0.000 1.268 313 D CA -0.169 53.904 54.000 0.121 0.000 0.842 313 D CB 0.245 41.038 40.800 -0.012 0.000 1.399 313 D HN 0.092 nan 8.370 nan 0.000 0.530 314 H N 2.561 121.727 119.070 0.160 0.000 2.489 314 H HA 0.346 4.903 4.556 0.001 0.000 0.343 314 H C -1.840 173.553 175.328 0.108 0.000 1.086 314 H CA -1.833 54.305 56.048 0.149 0.000 1.198 314 H CB 2.549 32.374 29.762 0.105 0.000 1.490 314 H HN 0.043 nan 8.280 nan 0.000 0.504 315 P HA -0.119 nan 4.420 nan 0.000 0.216 315 P C 1.622 179.048 177.300 0.209 0.000 1.150 315 P CA 1.017 64.180 63.100 0.105 0.000 0.837 315 P CB 0.717 32.411 31.700 -0.009 0.000 0.786 316 I N -0.568 120.270 120.570 0.448 0.000 2.233 316 I HA -0.165 4.005 4.170 0.001 0.000 0.243 316 I C 2.730 178.955 176.117 0.181 0.000 1.093 316 I CA 1.422 62.878 61.300 0.261 0.000 1.380 316 I CB -0.747 37.346 38.000 0.156 0.000 1.067 316 I HN 0.015 nan 8.210 nan 0.000 0.413 317 S N 0.609 116.384 115.700 0.125 0.000 2.382 317 S HA -0.218 4.252 4.470 0.001 0.000 0.228 317 S C 2.233 176.842 174.600 0.015 0.000 1.027 317 S CA 1.414 59.615 58.200 0.001 0.000 0.991 317 S CB -0.235 62.983 63.200 0.030 0.000 0.823 317 S HN 0.278 nan 8.310 nan 0.000 0.469 318 R N -0.092 120.494 120.500 0.144 0.000 2.073 318 R HA -0.068 4.272 4.340 0.001 0.000 0.234 318 R C 2.290 178.651 176.300 0.101 0.000 1.134 318 R CA 1.603 57.803 56.100 0.166 0.000 0.952 318 R CB -0.481 29.886 30.300 0.111 0.000 0.850 318 R HN 0.430 nan 8.270 nan 0.000 0.433 319 L N 1.315 122.563 121.223 0.043 0.000 2.046 319 L HA -0.139 4.202 4.340 0.001 0.000 0.208 319 L C 2.412 179.265 176.870 -0.028 0.000 1.077 319 L CA 1.750 56.592 54.840 0.003 0.000 0.747 319 L CB -0.638 41.438 42.059 0.028 0.000 0.896 319 L HN 0.113 nan 8.230 nan 0.000 0.432 320 R N -1.666 118.772 120.500 -0.105 0.000 2.091 320 R HA -0.206 4.135 4.340 0.001 0.000 0.238 320 R C 2.327 178.526 176.300 -0.169 0.000 1.136 320 R CA 1.579 57.491 56.100 -0.314 0.000 0.959 320 R CB -0.335 29.831 30.300 -0.223 0.000 0.856 320 R HN 0.528 nan 8.270 nan 0.000 0.437 321 H N -1.042 118.036 119.070 0.013 0.000 2.387 321 H HA -0.181 4.375 4.556 0.001 0.000 0.299 321 H C 1.735 177.065 175.328 0.004 0.000 1.090 321 H CA 1.671 57.729 56.048 0.017 0.000 1.332 321 H CB -0.563 29.220 29.762 0.035 0.000 1.386 321 H HN 0.333 nan 8.280 nan 0.000 0.516 322 Y N 1.553 121.888 120.300 0.057 0.000 2.114 322 Y HA -0.205 4.346 4.550 0.000 0.000 0.284 322 Y C 2.539 178.399 175.900 -0.067 0.000 1.143 322 Y CA 1.220 59.325 58.100 0.008 0.000 1.135 322 Y CB -0.637 37.857 38.460 0.056 0.000 0.980 322 Y HN 0.004 nan 8.280 nan 0.000 0.499 323 L N -0.452 120.729 121.223 -0.070 0.000 2.013 323 L HA -0.296 4.045 4.340 0.001 0.000 0.212 323 L C 2.476 179.275 176.870 -0.119 0.000 1.073 323 L CA 1.594 56.382 54.840 -0.086 0.000 0.753 323 L CB -0.863 41.158 42.059 -0.064 0.000 0.890 323 L HN 0.303 nan 8.230 nan 0.000 0.432 324 L N -0.254 120.939 121.223 -0.050 0.000 2.042 324 L HA -0.234 4.106 4.340 0.001 0.000 0.210 324 L C 2.874 179.663 176.870 -0.135 0.000 1.076 324 L CA 1.716 56.546 54.840 -0.016 0.000 0.749 324 L CB -0.783 41.305 42.059 0.049 0.000 0.893 324 L HN 0.411 nan 8.230 nan 0.000 0.432 325 S N -1.260 114.297 115.700 -0.239 0.000 2.423 325 S HA -0.169 4.301 4.470 0.001 0.000 0.231 325 S C 1.871 176.218 174.600 -0.420 0.000 1.014 325 S CA 0.715 58.744 58.200 -0.284 0.000 0.965 325 S CB -0.190 62.838 63.200 -0.288 0.000 0.785 325 S HN 0.404 nan 8.310 nan 0.000 0.495 326 Q N 0.689 120.075 119.800 -0.690 0.000 2.424 326 Q HA 0.271 4.611 4.340 0.001 0.000 0.204 326 Q C 1.412 177.080 176.000 -0.553 0.000 0.933 326 Q CA 0.713 55.950 55.803 -0.944 0.000 0.929 326 Q CB -0.171 27.249 28.738 -2.196 0.000 1.037 326 Q HN 0.817 nan 8.270 nan 0.000 0.511 327 G N 0.204 108.846 108.800 -0.264 0.000 2.182 327 G HA2 -0.181 3.779 3.960 0.001 0.000 0.248 327 G HA3 -0.181 3.779 3.960 0.001 0.000 0.248 327 G C -0.025 175.047 174.900 0.287 0.000 1.042 327 G CA 0.222 45.333 45.100 0.020 0.000 0.775 327 G HN 0.281 nan 8.290 nan 0.000 0.501 328 W N -0.787 120.533 121.300 0.033 0.000 3.220 328 W HA 0.561 5.222 4.660 0.001 0.000 0.328 328 W C 0.941 177.616 176.519 0.260 0.000 1.205 328 W CA -1.177 56.224 57.345 0.094 0.000 1.773 328 W CB -0.135 29.355 29.460 0.049 0.000 1.086 328 W HN 0.373 nan 8.180 nan 0.000 0.622 329 W N 1.650 123.015 121.300 0.108 0.000 3.146 329 W HA 0.293 4.954 4.660 0.000 0.000 0.319 329 W C -1.549 174.973 176.519 0.004 0.000 1.258 329 W CA -0.668 56.688 57.345 0.018 0.000 1.189 329 W CB 1.671 31.084 29.460 -0.077 0.000 1.412 329 W HN -0.124 nan 8.180 nan 0.000 0.567 330 D N -0.308 119.925 120.400 -0.278 0.000 2.677 330 D HA 0.189 4.829 4.640 0.001 0.000 0.298 330 D C 0.511 176.625 176.300 -0.310 0.000 1.250 330 D CA -0.414 53.472 54.000 -0.191 0.000 0.888 330 D CB 0.726 41.449 40.800 -0.129 0.000 1.397 330 D HN 0.275 nan 8.370 nan 0.000 0.461 331 E N 0.148 120.259 120.200 -0.149 0.000 2.085 331 E HA -0.239 4.111 4.350 0.001 0.000 0.194 331 E C 1.394 177.903 176.600 -0.152 0.000 0.994 331 E CA 1.424 57.760 56.400 -0.108 0.000 0.801 331 E CB -0.006 29.665 29.700 -0.049 0.000 0.743 331 E HN 0.731 nan 8.360 nan 0.000 0.453 332 E N 1.122 121.221 120.200 -0.169 0.000 2.038 332 E HA -0.224 4.127 4.350 0.001 0.000 0.195 332 E C 2.172 178.630 176.600 -0.235 0.000 1.000 332 E CA 1.296 57.602 56.400 -0.156 0.000 0.803 332 E CB 0.068 29.692 29.700 -0.127 0.000 0.750 332 E HN 0.249 nan 8.360 nan 0.000 0.448 333 Q N -0.089 119.441 119.800 -0.449 0.000 2.096 333 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 333 Q C 2.135 177.746 176.000 -0.648 0.000 0.982 333 Q CA 1.610 56.973 55.803 -0.734 0.000 0.850 333 Q CB -0.105 27.809 28.738 -1.374 0.000 0.901 333 Q HN 0.220 nan 8.270 nan 0.000 0.422 334 E N 1.303 121.167 120.200 -0.560 0.000 2.077 334 E HA -0.185 4.166 4.350 0.001 0.000 0.193 334 E C 1.534 178.248 176.600 0.189 0.000 0.989 334 E CA 1.498 57.977 56.400 0.131 0.000 0.800 334 E CB 0.113 29.953 29.700 0.234 0.000 0.746 334 E HN 0.175 nan 8.360 nan 0.000 0.452 335 K N -0.151 120.271 120.400 0.037 0.000 2.026 335 K HA -0.035 4.285 4.320 0.001 0.000 0.208 335 K C 2.185 178.818 176.600 0.055 0.000 1.048 335 K CA 1.263 57.574 56.287 0.040 0.000 0.929 335 K CB -0.273 32.225 32.500 -0.003 0.000 0.713 335 K HN 0.209 nan 8.250 nan 0.000 0.439 336 A N 1.089 123.936 122.820 0.045 0.000 1.933 336 A HA -0.194 4.127 4.320 0.001 0.000 0.218 336 A C 1.921 179.618 177.584 0.188 0.000 1.175 336 A CA 1.196 53.279 52.037 0.077 0.000 0.628 336 A CB -0.841 18.189 19.000 0.049 0.000 0.814 336 A HN 0.673 nan 8.150 nan 0.000 0.444 337 W N 0.498 121.853 121.300 0.092 0.000 2.453 337 W HA -0.095 4.566 4.660 0.001 0.000 0.289 337 W C 2.231 178.833 176.519 0.140 0.000 1.215 337 W CA 1.108 58.569 57.345 0.193 0.000 1.297 337 W CB -0.234 29.500 29.460 0.458 0.000 1.113 337 W HN 0.375 nan 8.180 nan 0.000 0.551 338 R N 1.427 121.934 120.500 0.013 0.000 2.096 338 R HA -0.267 4.073 4.340 0.001 0.000 0.240 338 R C 2.435 178.616 176.300 -0.198 0.000 1.139 338 R CA 2.452 58.465 56.100 -0.144 0.000 0.952 338 R CB -0.559 29.741 30.300 0.001 0.000 0.854 338 R HN 0.115 nan 8.270 nan 0.000 0.436 339 K N 0.212 120.550 120.400 -0.103 0.000 2.025 339 K HA -0.229 4.091 4.320 0.001 0.000 0.207 339 K C 2.197 178.720 176.600 -0.128 0.000 1.049 339 K CA 1.793 58.025 56.287 -0.092 0.000 0.933 339 K CB -0.156 32.323 32.500 -0.034 0.000 0.714 339 K HN 0.251 nan 8.250 nan 0.000 0.438 340 Q N 0.613 120.341 119.800 -0.120 0.000 2.084 340 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 340 Q C 2.005 177.830 176.000 -0.292 0.000 0.978 340 Q CA 2.240 57.975 55.803 -0.113 0.000 0.844 340 Q CB -0.114 28.662 28.738 0.063 0.000 0.898 340 Q HN 0.507 nan 8.270 nan 0.000 0.426 341 S N -0.027 115.280 115.700 -0.655 0.000 2.383 341 S HA -0.119 4.352 4.470 0.001 0.000 0.227 341 S C 1.919 176.302 174.600 -0.363 0.000 1.026 341 S CA 0.695 58.458 58.200 -0.729 0.000 0.981 341 S CB -0.360 62.066 63.200 -1.291 0.000 0.818 341 S HN 0.352 nan 8.310 nan 0.000 0.472 342 R N 1.178 121.500 120.500 -0.296 0.000 2.083 342 R HA -0.063 4.278 4.340 0.001 0.000 0.237 342 R C 2.787 179.006 176.300 -0.134 0.000 1.137 342 R CA 1.683 57.672 56.100 -0.185 0.000 0.951 342 R CB -0.418 29.793 30.300 -0.148 0.000 0.851 342 R HN 0.575 nan 8.270 nan 0.000 0.434 343 R N 1.476 121.904 120.500 -0.119 0.000 2.073 343 R HA -0.145 4.195 4.340 0.001 0.000 0.234 343 R C 1.939 178.206 176.300 -0.055 0.000 1.134 343 R CA 1.726 57.783 56.100 -0.071 0.000 0.952 343 R CB -0.042 30.227 30.300 -0.053 0.000 0.850 343 R HN 0.073 nan 8.270 nan 0.000 0.433 344 K N -0.104 120.254 120.400 -0.071 0.000 2.032 344 K HA -0.118 4.203 4.320 0.001 0.000 0.209 344 K C 2.028 178.614 176.600 -0.024 0.000 1.048 344 K CA 1.776 58.040 56.287 -0.038 0.000 0.927 344 K CB -0.086 32.390 32.500 -0.040 0.000 0.712 344 K HN 0.052 nan 8.250 nan 0.000 0.441 345 V N 1.142 121.025 119.914 -0.052 0.000 2.358 345 V HA -0.228 3.892 4.120 0.001 0.000 0.246 345 V C 2.255 178.362 176.094 0.021 0.000 1.047 345 V CA 1.371 63.658 62.300 -0.022 0.000 1.035 345 V CB -0.297 31.486 31.823 -0.067 0.000 0.658 345 V HN 0.351 nan 8.190 nan 0.000 0.452 346 M N -0.372 119.219 119.600 -0.015 0.000 2.175 346 M HA -0.146 4.334 4.480 0.001 0.000 0.264 346 M C 2.170 178.524 176.300 0.090 0.000 1.063 346 M CA 1.568 56.884 55.300 0.026 0.000 1.119 346 M CB -1.156 31.426 32.600 -0.030 0.000 1.377 346 M HN 0.544 nan 8.290 nan 0.000 0.415 347 E N 0.299 120.523 120.200 0.040 0.000 2.051 347 E HA -0.169 4.181 4.350 0.001 0.000 0.192 347 E C 1.945 178.562 176.600 0.029 0.000 0.991 347 E CA 1.526 57.942 56.400 0.027 0.000 0.799 347 E CB 0.086 29.789 29.700 0.006 0.000 0.748 347 E HN 0.414 nan 8.360 nan 0.000 0.449 348 A N 0.495 123.342 122.820 0.044 0.000 1.898 348 A HA -0.134 4.186 4.320 0.001 0.000 0.216 348 A C 1.994 179.596 177.584 0.031 0.000 1.181 348 A CA 1.140 53.194 52.037 0.029 0.000 0.620 348 A CB -0.867 18.165 19.000 0.053 0.000 0.819 348 A HN 0.511 nan 8.150 nan 0.000 0.442 349 F N 1.122 121.037 119.950 -0.059 0.000 2.069 349 F HA -0.195 4.332 4.527 0.001 0.000 0.298 349 F C 2.245 177.953 175.800 -0.153 0.000 1.113 349 F CA 2.343 60.295 58.000 -0.080 0.000 1.214 349 F CB -0.317 38.662 39.000 -0.036 0.000 0.978 349 F HN 0.366 nan 8.300 nan 0.000 0.474 350 E N -0.355 119.847 120.200 0.003 0.000 2.085 350 E HA -0.320 4.030 4.350 0.001 0.000 0.194 350 E C 2.208 178.682 176.600 -0.210 0.000 0.994 350 E CA 1.416 57.748 56.400 -0.114 0.000 0.801 350 E CB -0.438 29.270 29.700 0.013 0.000 0.743 350 E HN 0.611 nan 8.360 nan 0.000 0.453 351 Q N 0.738 120.444 119.800 -0.157 0.000 2.084 351 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 351 Q C 2.171 178.015 176.000 -0.261 0.000 0.978 351 Q CA 1.515 57.220 55.803 -0.163 0.000 0.844 351 Q CB -0.147 28.527 28.738 -0.106 0.000 0.898 351 Q HN 0.237 nan 8.270 nan 0.000 0.426 352 A N 0.921 123.525 122.820 -0.360 0.000 1.933 352 A HA -0.201 4.120 4.320 0.001 0.000 0.218 352 A C 1.795 178.913 177.584 -0.777 0.000 1.175 352 A CA 1.600 53.330 52.037 -0.512 0.000 0.628 352 A CB -0.478 18.184 19.000 -0.563 0.000 0.814 352 A HN 0.532 nan 8.150 nan 0.000 0.444 353 E N -0.578 119.089 120.200 -0.888 0.000 2.208 353 E HA -0.166 4.184 4.350 0.001 0.000 0.193 353 E C 2.123 178.491 176.600 -0.387 0.000 0.988 353 E CA 1.117 57.060 56.400 -0.762 0.000 0.828 353 E CB -0.114 29.171 29.700 -0.693 0.000 0.763 353 E HN 0.839 nan 8.360 nan 0.000 0.478 354 R N 1.117 121.439 120.500 -0.298 0.000 2.246 354 R HA 0.122 4.463 4.340 0.001 0.000 0.199 354 R C 0.596 176.809 176.300 -0.144 0.000 0.984 354 R CA 0.114 56.108 56.100 -0.175 0.000 1.015 354 R CB -0.072 30.151 30.300 -0.129 0.000 0.930 354 R HN -0.181 nan 8.270 nan 0.000 0.475 355 K N 2.907 123.203 120.400 -0.174 0.000 2.326 355 K HA 0.174 4.494 4.320 0.001 0.000 0.275 355 K C -2.093 174.438 176.600 -0.115 0.000 1.018 355 K CA -1.837 54.375 56.287 -0.125 0.000 0.962 355 K CB 0.579 33.005 32.500 -0.124 0.000 0.953 355 K HN 0.040 nan 8.250 nan 0.000 0.475 356 P HA 0.060 nan 4.420 nan 0.000 0.274 356 P C -0.894 176.320 177.300 -0.144 0.000 1.256 356 P CA -0.328 62.717 63.100 -0.092 0.000 0.795 356 P CB 0.641 32.319 31.700 -0.036 0.000 1.038 357 K N 0.660 120.888 120.400 -0.287 0.000 2.102 357 K HA 0.457 4.777 4.320 0.001 0.000 0.244 357 K C -2.164 174.362 176.600 -0.125 0.000 1.021 357 K CA -2.315 53.754 56.287 -0.364 0.000 0.913 357 K CB -1.060 30.848 32.500 -0.985 0.000 1.062 357 K HN 0.307 nan 8.250 nan 0.000 0.485 358 P HA 0.065 nan 4.420 nan 0.000 0.276 358 P C -0.268 177.190 177.300 0.263 0.000 1.252 358 P CA -0.543 62.632 63.100 0.124 0.000 0.802 358 P CB 0.370 32.140 31.700 0.116 0.000 1.035 359 N N 2.013 120.829 118.700 0.194 0.000 2.359 359 N HA -0.050 4.690 4.740 0.001 0.000 0.261 359 N C -1.510 174.118 175.510 0.197 0.000 1.267 359 N CA -0.832 52.336 53.050 0.196 0.000 0.864 359 N CB -0.071 38.493 38.487 0.127 0.000 1.063 359 N HN 0.181 nan 8.380 nan 0.000 0.474 360 P HA -0.074 nan 4.420 nan 0.000 0.221 360 P C 0.598 177.979 177.300 0.136 0.000 1.145 360 P CA 1.158 64.295 63.100 0.062 0.000 0.795 360 P CB 0.171 31.820 31.700 -0.084 0.000 0.775 361 N N -0.613 118.189 118.700 0.170 0.000 2.192 361 N HA -0.132 4.608 4.740 0.001 0.000 0.188 361 N C 1.290 176.959 175.510 0.265 0.000 1.013 361 N CA 0.624 53.821 53.050 0.245 0.000 0.863 361 N CB -0.540 38.032 38.487 0.142 0.000 0.990 361 N HN 0.150 nan 8.380 nan 0.000 0.430 362 L N 1.044 122.365 121.223 0.164 0.000 2.633 362 L HA -0.065 4.276 4.340 0.001 0.000 0.235 362 L C 2.005 178.914 176.870 0.064 0.000 1.163 362 L CA 0.172 55.084 54.840 0.121 0.000 0.859 362 L CB -0.327 41.793 42.059 0.102 0.000 0.973 362 L HN 0.387 nan 8.230 nan 0.000 0.451 363 L N -1.027 120.195 121.223 -0.002 0.000 2.201 363 L HA -0.174 4.166 4.340 0.001 0.000 0.212 363 L C 1.865 178.523 176.870 -0.354 0.000 1.105 363 L CA 1.481 56.175 54.840 -0.243 0.000 0.775 363 L CB -0.044 41.755 42.059 -0.433 0.000 0.913 363 L HN 0.131 nan 8.230 nan 0.000 0.440 364 F N -0.460 119.504 119.950 0.024 0.000 2.717 364 F HA 0.142 4.670 4.527 0.001 0.000 0.295 364 F C 1.710 177.534 175.800 0.041 0.000 1.117 364 F CA -0.001 58.017 58.000 0.029 0.000 1.361 364 F CB -0.154 38.862 39.000 0.026 0.000 1.112 364 F HN 0.063 nan 8.300 nan 0.000 0.594 365 S N -0.530 115.286 115.700 0.193 0.000 2.632 365 S HA 0.246 4.717 4.470 0.001 0.000 0.271 365 S C 0.218 174.872 174.600 0.090 0.000 1.260 365 S CA -0.471 57.813 58.200 0.139 0.000 1.010 365 S CB 1.203 64.472 63.200 0.114 0.000 0.965 365 S HN 0.335 nan 8.310 nan 0.000 0.534 366 D N -0.965 119.485 120.400 0.084 0.000 3.028 366 D HA -0.144 4.497 4.640 0.001 0.000 0.207 366 D C 0.957 177.262 176.300 0.009 0.000 1.100 366 D CA 0.947 54.978 54.000 0.051 0.000 0.995 366 D CB -1.949 38.873 40.800 0.036 0.000 1.108 366 D HN 0.333 nan 8.370 nan 0.000 0.421 367 V N -0.773 119.151 119.914 0.015 0.000 2.261 367 V HA -0.172 3.948 4.120 0.001 0.000 0.246 367 V C 1.233 177.144 176.094 -0.304 0.000 1.047 367 V CA 1.774 64.009 62.300 -0.108 0.000 1.015 367 V CB -0.283 31.522 31.823 -0.029 0.000 0.642 367 V HN 0.228 nan 8.190 nan 0.000 0.446 368 Y N -1.439 118.886 120.300 0.041 0.000 2.602 368 Y HA 0.316 4.867 4.550 0.001 0.000 0.330 368 Y C 1.414 177.335 175.900 0.036 0.000 1.114 368 Y CA -0.512 57.609 58.100 0.035 0.000 1.182 368 Y CB 0.983 39.463 38.460 0.033 0.000 1.305 368 Y HN -0.153 nan 8.280 nan 0.000 0.502 369 Q N 0.496 120.416 119.800 0.200 0.000 2.030 369 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 369 Q C 0.453 176.525 176.000 0.120 0.000 0.986 369 Q CA 1.560 57.436 55.803 0.122 0.000 0.843 369 Q CB -0.005 28.790 28.738 0.096 0.000 0.904 369 Q HN 0.739 nan 8.270 nan 0.000 0.420 370 E N 0.201 120.477 120.200 0.125 0.000 2.322 370 E HA 0.107 4.457 4.350 0.001 0.000 0.257 370 E C -0.671 175.999 176.600 0.115 0.000 1.155 370 E CA -0.402 56.050 56.400 0.088 0.000 0.936 370 E CB 0.640 30.368 29.700 0.048 0.000 1.130 370 E HN 0.256 nan 8.360 nan 0.000 0.465 371 M N 1.548 121.196 119.600 0.079 0.000 2.101 371 M HA 0.314 4.794 4.480 0.001 0.000 0.340 371 M C -2.372 173.945 176.300 0.029 0.000 1.057 371 M CA -2.000 53.354 55.300 0.090 0.000 0.984 371 M CB 1.404 34.051 32.600 0.079 0.000 1.560 371 M HN 0.230 nan 8.290 nan 0.000 0.435 372 P HA 0.067 nan 4.420 nan 0.000 0.267 372 P C -0.121 177.161 177.300 -0.031 0.000 1.200 372 P CA 0.075 63.132 63.100 -0.071 0.000 0.772 372 P CB 0.706 32.317 31.700 -0.149 0.000 0.855 373 A N 2.577 125.372 122.820 -0.041 0.000 1.940 373 A HA -0.238 4.083 4.320 0.001 0.000 0.219 373 A C 1.943 179.510 177.584 -0.028 0.000 1.176 373 A CA 1.435 53.452 52.037 -0.032 0.000 0.631 373 A CB -0.877 18.103 19.000 -0.033 0.000 0.814 373 A HN 0.540 nan 8.150 nan 0.000 0.446 374 Q N -1.195 118.591 119.800 -0.023 0.000 2.167 374 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 374 Q C 2.010 178.016 176.000 0.009 0.000 0.970 374 Q CA 1.021 56.819 55.803 -0.009 0.000 0.855 374 Q CB -0.387 28.350 28.738 -0.003 0.000 0.911 374 Q HN 0.583 nan 8.270 nan 0.000 0.438 375 L N 0.738 121.980 121.223 0.031 0.000 2.109 375 L HA -0.085 4.256 4.340 0.001 0.000 0.207 375 L C 2.444 179.298 176.870 -0.026 0.000 1.086 375 L CA 1.562 56.450 54.840 0.080 0.000 0.760 375 L CB -0.408 41.752 42.059 0.167 0.000 0.910 375 L HN 0.028 nan 8.230 nan 0.000 0.437 376 R N -0.379 120.089 120.500 -0.054 0.000 2.105 376 R HA -0.230 4.111 4.340 0.001 0.000 0.239 376 R C 2.401 178.600 176.300 -0.168 0.000 1.135 376 R CA 1.767 57.791 56.100 -0.126 0.000 0.967 376 R CB -0.187 30.070 30.300 -0.070 0.000 0.861 376 R HN 0.337 nan 8.270 nan 0.000 0.442 377 K N 0.303 120.640 120.400 -0.105 0.000 2.063 377 K HA -0.230 4.090 4.320 0.001 0.000 0.208 377 K C 2.013 178.537 176.600 -0.128 0.000 1.048 377 K CA 1.928 58.160 56.287 -0.092 0.000 0.928 377 K CB 0.025 32.496 32.500 -0.047 0.000 0.713 377 K HN 0.320 nan 8.250 nan 0.000 0.442 378 Q N 0.070 119.791 119.800 -0.132 0.000 2.079 378 Q HA -0.210 4.130 4.340 0.001 0.000 0.200 378 Q C 2.240 177.976 176.000 -0.439 0.000 0.974 378 Q CA 1.603 57.336 55.803 -0.117 0.000 0.840 378 Q CB -0.030 28.776 28.738 0.113 0.000 0.898 378 Q HN 0.435 nan 8.270 nan 0.000 0.430 379 Q N 1.058 120.263 119.800 -0.992 0.000 2.096 379 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 379 Q C 1.581 177.265 176.000 -0.526 0.000 0.982 379 Q CA 1.528 56.493 55.803 -1.396 0.000 0.850 379 Q CB 0.132 28.205 28.738 -1.108 0.000 0.901 379 Q HN 0.391 nan 8.270 nan 0.000 0.422 380 E N -0.300 119.709 120.200 -0.318 0.000 2.110 380 E HA -0.175 4.175 4.350 0.001 0.000 0.193 380 E C 2.032 178.571 176.600 -0.102 0.000 0.988 380 E CA 1.120 57.423 56.400 -0.162 0.000 0.804 380 E CB -0.115 29.518 29.700 -0.111 0.000 0.745 380 E HN 0.230 nan 8.360 nan 0.000 0.458 381 S N 0.600 116.241 115.700 -0.099 0.000 2.368 381 S HA -0.154 4.317 4.470 0.001 0.000 0.225 381 S C 1.958 176.566 174.600 0.013 0.000 1.030 381 S CA 0.845 59.029 58.200 -0.027 0.000 0.999 381 S CB -0.134 63.052 63.200 -0.023 0.000 0.844 381 S HN 0.199 nan 8.310 nan 0.000 0.459 382 L N 1.881 123.097 121.223 -0.012 0.000 2.046 382 L HA 0.123 4.463 4.340 0.001 0.000 0.208 382 L C 2.522 179.413 176.870 0.036 0.000 1.077 382 L CA 2.116 56.983 54.840 0.046 0.000 0.747 382 L CB -1.319 40.820 42.059 0.134 0.000 0.896 382 L HN 0.329 nan 8.230 nan 0.000 0.432 383 A N -0.343 122.468 122.820 -0.015 0.000 1.883 383 A HA -0.246 4.074 4.320 0.001 0.000 0.217 383 A C 2.439 180.024 177.584 0.003 0.000 1.186 383 A CA 1.974 54.001 52.037 -0.017 0.000 0.624 383 A CB -0.605 18.371 19.000 -0.040 0.000 0.822 383 A HN 0.505 nan 8.150 nan 0.000 0.444 384 R N -1.866 118.644 120.500 0.017 0.000 2.091 384 R HA -0.185 4.155 4.340 0.001 0.000 0.238 384 R C 2.268 178.615 176.300 0.080 0.000 1.136 384 R CA 1.729 57.850 56.100 0.035 0.000 0.959 384 R CB -0.586 29.740 30.300 0.043 0.000 0.856 384 R HN 0.808 nan 8.270 nan 0.000 0.437 385 H N 0.835 119.929 119.070 0.040 0.000 2.319 385 H HA -0.073 4.484 4.556 0.001 0.000 0.299 385 H C 1.881 177.273 175.328 0.107 0.000 1.092 385 H CA 1.723 57.843 56.048 0.121 0.000 1.302 385 H CB -0.136 29.645 29.762 0.033 0.000 1.373 385 H HN 0.070 nan 8.280 nan 0.000 0.497 386 L N -0.137 121.077 121.223 -0.015 0.000 2.217 386 L HA -0.136 4.205 4.340 0.001 0.000 0.211 386 L C 2.506 179.332 176.870 -0.072 0.000 1.107 386 L CA 0.957 55.734 54.840 -0.105 0.000 0.783 386 L CB -0.384 41.605 42.059 -0.117 0.000 0.919 386 L HN 0.424 nan 8.230 nan 0.000 0.442 387 Q N -0.589 119.176 119.800 -0.058 0.000 2.124 387 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 387 Q C 2.079 178.008 176.000 -0.118 0.000 0.977 387 Q CA 2.007 57.770 55.803 -0.068 0.000 0.850 387 Q CB -0.079 28.628 28.738 -0.052 0.000 0.901 387 Q HN 0.468 nan 8.270 nan 0.000 0.429 388 T N -0.919 113.527 114.554 -0.179 0.000 2.939 388 T HA -0.034 4.317 4.350 0.001 0.000 0.254 388 T C 0.591 174.997 174.700 -0.490 0.000 1.041 388 T CA 0.841 62.712 62.100 -0.383 0.000 1.142 388 T CB 0.016 68.570 68.868 -0.522 0.000 0.874 388 T HN 0.256 nan 8.240 nan 0.000 0.452 389 Y N 0.481 120.690 120.300 -0.150 0.000 2.584 389 Y HA 0.429 4.979 4.550 0.001 0.000 0.254 389 Y C 2.129 178.111 175.900 0.136 0.000 1.177 389 Y CA -0.974 57.130 58.100 0.006 0.000 1.216 389 Y CB -0.164 38.225 38.460 -0.119 0.000 1.172 389 Y HN 0.196 nan 8.280 nan 0.000 0.529 390 G N 1.065 109.928 108.800 0.104 0.000 2.475 390 G HA2 -0.339 3.622 3.960 0.001 0.000 0.220 390 G HA3 -0.339 3.622 3.960 0.001 0.000 0.220 390 G C 1.514 176.495 174.900 0.136 0.000 1.125 390 G CA 1.343 46.520 45.100 0.129 0.000 0.755 390 G HN 0.643 nan 8.290 nan 0.000 0.565 391 E N -0.187 119.981 120.200 -0.053 0.000 2.267 391 E HA -0.204 4.146 4.350 0.001 0.000 0.197 391 E C 1.487 177.965 176.600 -0.203 0.000 0.998 391 E CA 1.092 57.381 56.400 -0.185 0.000 0.830 391 E CB -0.443 29.057 29.700 -0.334 0.000 0.751 391 E HN 0.524 nan 8.360 nan 0.000 0.491 392 H N -0.909 118.231 119.070 0.116 0.000 2.539 392 H HA 0.159 4.716 4.556 0.001 0.000 0.267 392 H C -0.426 174.676 175.328 -0.378 0.000 0.982 392 H CA 0.330 56.318 56.048 -0.101 0.000 1.146 392 H CB -0.122 29.563 29.762 -0.129 0.000 1.382 392 H HN 0.202 nan 8.280 nan 0.000 0.577 393 Y N 0.647 121.009 120.300 0.103 0.000 2.524 393 Y HA 0.290 4.841 4.550 0.001 0.000 0.344 393 Y C -1.742 174.187 175.900 0.049 0.000 1.012 393 Y CA -3.023 55.119 58.100 0.070 0.000 1.068 393 Y CB 1.251 39.737 38.460 0.042 0.000 1.249 393 Y HN -0.111 nan 8.280 nan 0.000 0.468 394 P HA 0.096 nan 4.420 nan 0.000 0.238 394 P C 0.520 177.965 177.300 0.242 0.000 1.714 394 P CA 0.490 63.739 63.100 0.249 0.000 0.908 394 P CB -0.277 31.718 31.700 0.492 0.000 1.893 395 L N -0.383 120.919 121.223 0.131 0.000 2.191 395 L HA -0.145 4.196 4.340 0.001 0.000 0.212 395 L C 1.506 178.457 176.870 0.135 0.000 1.103 395 L CA 1.315 56.232 54.840 0.128 0.000 0.769 395 L CB -0.566 41.534 42.059 0.068 0.000 0.908 395 L HN 0.048 nan 8.230 nan 0.000 0.438 396 D N -1.284 119.095 120.400 -0.036 0.000 2.371 396 D HA -0.097 4.543 4.640 0.001 0.000 0.221 396 D C 1.712 177.997 176.300 -0.025 0.000 0.986 396 D CA 0.899 54.852 54.000 -0.080 0.000 0.899 396 D CB -0.028 40.672 40.800 -0.167 0.000 0.902 396 D HN 0.468 nan 8.370 nan 0.000 0.530 397 H N -1.940 117.241 119.070 0.184 0.000 2.562 397 H HA 0.178 4.734 4.556 0.001 0.000 0.267 397 H C -0.078 175.214 175.328 -0.060 0.000 0.959 397 H CA -0.214 55.870 56.048 0.060 0.000 1.204 397 H CB 0.448 30.251 29.762 0.068 0.000 1.430 397 H HN -0.017 nan 8.280 nan 0.000 0.545 398 F N 1.085 121.119 119.950 0.139 0.000 2.480 398 F HA 0.155 4.682 4.527 0.001 0.000 0.329 398 F C 0.352 176.191 175.800 0.065 0.000 1.091 398 F CA -1.492 56.568 58.000 0.100 0.000 0.972 398 F CB 1.119 40.178 39.000 0.098 0.000 1.150 398 F HN -0.031 nan 8.300 nan 0.000 0.467 399 D N 2.725 123.242 120.400 0.195 0.000 2.449 399 D HA 0.211 4.851 4.640 0.001 0.000 0.236 399 D C -0.292 176.088 176.300 0.133 0.000 1.149 399 D CA 0.644 54.718 54.000 0.123 0.000 0.878 399 D CB 0.477 41.330 40.800 0.089 0.000 1.198 399 D HN 0.548 nan 8.370 nan 0.000 0.446 400 K N 0.000 120.452 120.400 0.087 0.000 2.780 400 K HA 0.000 4.320 4.320 0.001 0.000 0.191 400 K CA 0.000 56.327 56.287 0.067 0.000 0.838 400 K CB 0.000 32.538 32.500 0.063 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543