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 2j9f_1_C 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 DSSAYXXXXX DATA SEQUENCE XXXXXXXDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.539 176.600 -0.101 0.000 0.988 6 K CA 0.000 56.299 56.287 0.020 0.000 0.838 6 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 7 P HA 0.125 nan 4.420 nan 0.000 0.268 7 P C 0.136 177.239 177.300 -0.327 0.000 1.205 7 P CA -0.079 62.673 63.100 -0.580 0.000 0.771 7 P CB 0.612 31.922 31.700 -0.651 0.000 0.858 8 Q N 1.047 120.560 119.800 -0.479 0.000 2.194 8 Q HA 0.191 4.531 4.340 -0.000 0.000 0.214 8 Q C -0.152 175.653 176.000 -0.325 0.000 0.838 8 Q CA -0.131 55.462 55.803 -0.350 0.000 0.972 8 Q CB 0.031 28.584 28.738 -0.307 0.000 1.131 8 Q HN 0.459 nan 8.270 nan 0.000 0.498 9 F N 3.155 123.075 119.950 -0.050 0.000 2.578 9 F HA 0.068 4.595 4.527 -0.000 0.000 0.376 9 F C -0.745 175.030 175.800 -0.042 0.000 1.085 9 F CA -1.405 56.573 58.000 -0.037 0.000 1.260 9 F CB 0.009 38.985 39.000 -0.039 0.000 1.095 9 F HN -0.019 nan 8.300 nan 0.000 0.573 10 P HA -0.075 nan 4.420 nan 0.000 0.217 10 P C 1.686 179.020 177.300 0.057 0.000 1.151 10 P CA 1.356 64.495 63.100 0.066 0.000 0.828 10 P CB -0.048 31.682 31.700 0.049 0.000 0.788 11 G N -0.330 108.512 108.800 0.070 0.000 2.470 11 G HA2 0.139 4.099 3.960 -0.000 0.000 0.220 11 G HA3 0.139 4.099 3.960 -0.000 0.000 0.220 11 G C 0.650 175.554 174.900 0.007 0.000 1.121 11 G CA 0.807 45.922 45.100 0.025 0.000 0.766 11 G HN 0.665 nan 8.290 nan 0.000 0.553 12 A N -1.267 121.567 122.820 0.023 0.000 2.594 12 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 12 A C -0.687 176.898 177.584 0.002 0.000 1.105 12 A CA -0.091 51.944 52.037 -0.002 0.000 0.694 12 A CB 1.344 20.328 19.000 -0.027 0.000 1.291 12 A HN 0.568 nan 8.150 nan 0.000 0.410 13 S N -0.021 115.666 115.700 -0.021 0.000 2.640 13 S HA 0.778 5.248 4.470 -0.000 0.000 0.320 13 S C -0.406 174.164 174.600 -0.050 0.000 1.097 13 S CA 0.451 58.630 58.200 -0.034 0.000 1.092 13 S CB 0.345 63.526 63.200 -0.031 0.000 0.988 13 S HN 2.358 nan 8.310 nan 0.000 0.470 14 A N 3.925 126.700 122.820 -0.075 0.000 2.536 14 A HA 0.800 5.120 4.320 -0.000 0.000 0.293 14 A C -1.446 176.048 177.584 -0.151 0.000 1.119 14 A CA -0.809 51.173 52.037 -0.092 0.000 0.654 14 A CB 0.844 19.794 19.000 -0.083 0.000 1.291 14 A HN 0.615 nan 8.150 nan 0.000 0.439 15 E N -0.390 119.731 120.200 -0.131 0.000 2.243 15 E HA 0.631 4.981 4.350 -0.000 0.000 0.260 15 E C -1.243 175.268 176.600 -0.149 0.000 0.985 15 E CA -0.357 55.957 56.400 -0.144 0.000 0.858 15 E CB 0.839 30.517 29.700 -0.036 0.000 1.210 15 E HN 0.399 nan 8.360 nan 0.000 0.411 16 F N 0.638 120.604 119.950 0.026 0.000 2.380 16 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 16 F C 0.678 176.480 175.800 0.004 0.000 1.136 16 F CA -0.403 57.612 58.000 0.025 0.000 1.171 16 F CB 0.586 39.603 39.000 0.029 0.000 1.230 16 F HN 0.210 nan 8.300 nan 0.000 0.554 17 I N 1.472 122.177 120.570 0.224 0.000 2.582 17 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 17 I C -0.474 175.684 176.117 0.068 0.000 1.066 17 I CA -0.605 60.755 61.300 0.100 0.000 1.053 17 I CB 1.638 39.663 38.000 0.042 0.000 1.241 17 I HN 0.683 nan 8.210 nan 0.000 0.421 18 D N 5.579 125.999 120.400 0.034 0.000 2.368 18 D HA 0.145 4.785 4.640 -0.000 0.000 0.218 18 D C -0.509 175.786 176.300 -0.007 0.000 1.112 18 D CA 0.052 54.055 54.000 0.004 0.000 0.834 18 D CB 0.178 40.975 40.800 -0.005 0.000 0.953 18 D HN 0.326 nan 8.370 nan 0.000 0.505 19 K N 0.123 120.518 120.400 -0.008 0.000 2.422 19 K HA 0.384 4.704 4.320 -0.000 0.000 0.251 19 K C -1.287 175.290 176.600 -0.037 0.000 0.933 19 K CA -1.252 55.025 56.287 -0.016 0.000 0.798 19 K CB 2.630 35.126 32.500 -0.007 0.000 1.238 19 K HN -0.069 nan 8.250 nan 0.000 0.428 20 L N 2.627 123.822 121.223 -0.047 0.000 2.369 20 L HA 0.150 4.490 4.340 -0.000 0.000 0.279 20 L C -0.927 175.890 176.870 -0.087 0.000 1.108 20 L CA 0.937 55.718 54.840 -0.099 0.000 0.852 20 L CB -0.010 42.001 42.059 -0.080 0.000 1.169 20 L HN 0.568 nan 8.230 nan 0.000 0.452 21 E N 5.043 125.153 120.200 -0.150 0.000 2.281 21 E HA 0.261 4.611 4.350 -0.000 0.000 0.266 21 E C -1.300 175.219 176.600 -0.136 0.000 0.893 21 E CA -0.470 55.888 56.400 -0.070 0.000 0.798 21 E CB 1.202 30.886 29.700 -0.027 0.000 1.245 21 E HN 0.359 nan 8.360 nan 0.000 0.410 22 F N 1.906 121.855 119.950 -0.003 0.000 2.389 22 F HA 0.284 4.811 4.527 0.000 0.000 0.337 22 F C 0.594 176.390 175.800 -0.007 0.000 1.112 22 F CA -0.484 57.512 58.000 -0.007 0.000 1.192 22 F CB 0.548 39.544 39.000 -0.008 0.000 1.185 22 F HN 0.333 nan 8.300 nan 0.000 0.552 23 I N 2.607 123.281 120.570 0.174 0.000 2.352 23 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 23 I C -0.217 175.958 176.117 0.097 0.000 1.036 23 I CA -0.080 61.276 61.300 0.094 0.000 1.336 23 I CB 0.670 38.699 38.000 0.048 0.000 1.407 23 I HN 0.455 nan 8.210 nan 0.000 0.497 24 Q N 7.628 127.469 119.800 0.068 0.000 2.256 24 Q HA 0.414 4.754 4.340 -0.000 0.000 0.254 24 Q C -2.118 173.900 176.000 0.031 0.000 0.916 24 Q CA -1.925 53.906 55.803 0.047 0.000 0.932 24 Q CB 0.535 29.296 28.738 0.038 0.000 1.207 24 Q HN 0.385 nan 8.270 nan 0.000 0.426 25 P HA 0.064 nan 4.420 nan 0.000 0.269 25 P C -0.813 176.498 177.300 0.019 0.000 1.209 25 P CA -0.250 62.861 63.100 0.018 0.000 0.776 25 P CB 0.547 32.258 31.700 0.017 0.000 0.876 26 N N 1.576 120.286 118.700 0.017 0.000 3.105 26 N HA 0.127 4.867 4.740 -0.000 0.000 0.256 26 N C 0.905 176.429 175.510 0.022 0.000 1.174 26 N CA -0.204 52.857 53.050 0.018 0.000 1.030 26 N CB 0.283 38.780 38.487 0.015 0.000 1.305 26 N HN 0.076 nan 8.380 nan 0.000 0.509 27 V N 0.551 120.481 119.914 0.027 0.000 2.685 27 V HA 0.049 4.169 4.120 -0.000 0.000 0.244 27 V C 2.065 178.181 176.094 0.037 0.000 1.054 27 V CA 0.640 62.962 62.300 0.037 0.000 1.076 27 V CB -0.152 31.699 31.823 0.047 0.000 0.725 27 V HN 0.503 nan 8.190 nan 0.000 0.467 28 I N -0.201 120.386 120.570 0.030 0.000 2.286 28 I HA -0.118 4.051 4.170 -0.000 0.000 0.248 28 I C 1.339 177.473 176.117 0.027 0.000 1.115 28 I CA 1.343 62.660 61.300 0.027 0.000 1.392 28 I CB 0.094 38.107 38.000 0.022 0.000 1.065 28 I HN 0.198 nan 8.210 nan 0.000 0.418 29 S N 0.573 116.288 115.700 0.025 0.000 2.150 29 S HA 0.471 4.941 4.470 -0.000 0.000 0.171 29 S C 0.260 174.874 174.600 0.024 0.000 1.620 29 S CA -0.565 57.650 58.200 0.024 0.000 1.190 29 S CB -0.050 63.162 63.200 0.021 0.000 1.102 29 S HN 0.323 nan 8.310 nan 0.000 0.464 30 G N 1.982 110.799 108.800 0.028 0.000 2.553 30 G HA2 0.438 4.397 3.960 -0.000 0.000 0.278 30 G HA3 0.438 4.397 3.960 -0.000 0.000 0.278 30 G C 0.019 174.932 174.900 0.022 0.000 1.349 30 G CA -0.772 44.343 45.100 0.025 0.000 1.037 30 G HN 0.652 nan 8.290 nan 0.000 0.508 31 I N 2.627 123.207 120.570 0.017 0.000 2.683 31 I HA 0.078 4.248 4.170 -0.000 0.000 0.286 31 I C -1.335 174.798 176.117 0.026 0.000 1.175 31 I CA -1.024 60.286 61.300 0.016 0.000 1.429 31 I CB 0.890 38.894 38.000 0.006 0.000 1.371 31 I HN 0.276 nan 8.210 nan 0.000 0.569 32 P HA 0.158 nan 4.420 nan 0.000 0.272 32 P C -0.621 176.717 177.300 0.064 0.000 1.230 32 P CA -0.076 63.052 63.100 0.047 0.000 0.788 32 P CB 0.759 32.489 31.700 0.051 0.000 0.949 33 I N 2.008 122.620 120.570 0.070 0.000 2.301 33 I HA 0.116 4.285 4.170 -0.000 0.000 0.292 33 I C 0.465 176.657 176.117 0.125 0.000 1.046 33 I CA -0.904 60.446 61.300 0.082 0.000 1.282 33 I CB -0.003 38.030 38.000 0.054 0.000 1.409 33 I HN 0.307 nan 8.210 nan 0.000 0.484 34 Y N 8.207 128.515 120.300 0.012 0.000 2.465 34 Y HA 0.304 4.854 4.550 -0.000 0.000 0.331 34 Y C -0.033 175.884 175.900 0.028 0.000 1.102 34 Y CA -0.024 58.087 58.100 0.019 0.000 1.358 34 Y CB 0.297 38.767 38.460 0.016 0.000 1.213 34 Y HN 0.511 nan 8.280 nan 0.000 0.525 35 R N 4.170 124.428 120.500 -0.402 0.000 2.795 35 R HA 0.581 4.921 4.340 -0.000 0.000 0.275 35 R C -0.826 175.164 176.300 -0.517 0.000 0.981 35 R CA -0.608 55.254 56.100 -0.397 0.000 0.917 35 R CB 1.955 32.169 30.300 -0.144 0.000 1.202 35 R HN 0.685 nan 8.270 nan 0.000 0.469 36 V N 2.271 121.973 119.914 -0.354 0.000 2.996 36 V HA 0.182 4.302 4.120 -0.000 0.000 0.235 36 V C 0.513 176.571 176.094 -0.061 0.000 1.205 36 V CA 0.546 62.725 62.300 -0.203 0.000 1.225 36 V CB 0.459 32.206 31.823 -0.126 0.000 0.995 36 V HN 0.690 nan 8.190 nan 0.000 0.484 37 M N 0.853 120.441 119.600 -0.020 0.000 2.528 37 M HA 0.671 5.151 4.480 -0.000 0.000 0.321 37 M C -0.798 175.508 176.300 0.010 0.000 1.153 37 M CA -0.881 54.436 55.300 0.029 0.000 0.951 37 M CB 1.634 34.293 32.600 0.097 0.000 1.705 37 M HN 0.220 nan 8.290 nan 0.000 0.451 38 D N 1.520 121.935 120.400 0.025 0.000 2.414 38 D HA 0.197 4.837 4.640 -0.000 0.000 0.259 38 D C 0.487 176.806 176.300 0.033 0.000 1.269 38 D CA -0.375 53.635 54.000 0.017 0.000 1.028 38 D CB 0.558 41.365 40.800 0.011 0.000 1.093 38 D HN 0.722 nan 8.370 nan 0.000 0.545 39 R N -1.241 119.275 120.500 0.027 0.000 2.285 39 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 39 R C 1.307 177.641 176.300 0.056 0.000 1.068 39 R CA 0.807 56.936 56.100 0.048 0.000 1.004 39 R CB -0.138 30.181 30.300 0.032 0.000 0.873 39 R HN 0.525 nan 8.270 nan 0.000 0.467 40 Q N -0.370 119.434 119.800 0.006 0.000 2.246 40 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 40 Q C 0.508 176.535 176.000 0.045 0.000 0.883 40 Q CA 0.306 56.062 55.803 -0.077 0.000 0.952 40 Q CB 1.227 29.899 28.738 -0.110 0.000 1.078 40 Q HN 0.472 nan 8.270 nan 0.000 0.493 41 G N 1.518 110.399 108.800 0.136 0.000 2.179 41 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 41 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 41 G C -0.044 174.990 174.900 0.223 0.000 1.010 41 G CA 0.151 45.376 45.100 0.208 0.000 0.736 41 G HN 0.327 nan 8.290 nan 0.000 0.513 42 Q N -0.306 119.571 119.800 0.129 0.000 2.241 42 Q HA 0.448 4.788 4.340 -0.000 0.000 0.254 42 Q C 0.616 176.675 176.000 0.098 0.000 0.917 42 Q CA -0.943 54.926 55.803 0.111 0.000 0.919 42 Q CB 1.372 30.136 28.738 0.045 0.000 1.237 42 Q HN 0.255 nan 8.270 nan 0.000 0.434 43 I N 4.046 124.679 120.570 0.105 0.000 2.587 43 I HA -0.095 4.074 4.170 -0.000 0.000 0.284 43 I C 1.420 177.551 176.117 0.023 0.000 1.134 43 I CA 0.740 62.068 61.300 0.047 0.000 1.410 43 I CB 0.117 38.126 38.000 0.016 0.000 1.392 43 I HN 0.711 nan 8.210 nan 0.000 0.545 44 I N 4.849 125.425 120.570 0.009 0.000 2.500 44 I HA -0.117 4.053 4.170 -0.000 0.000 0.252 44 I C 0.763 176.886 176.117 0.011 0.000 1.142 44 I CA 0.894 62.199 61.300 0.008 0.000 1.451 44 I CB -0.117 37.883 38.000 0.000 0.000 1.093 44 I HN 0.590 nan 8.210 nan 0.000 0.430 45 N N 0.231 118.936 118.700 0.008 0.000 2.607 45 N HA 0.213 4.953 4.740 -0.000 0.000 0.271 45 N C -2.130 173.386 175.510 0.010 0.000 1.142 45 N CA -1.957 51.105 53.050 0.019 0.000 0.810 45 N CB 1.457 39.966 38.487 0.037 0.000 1.306 45 N HN -0.279 nan 8.380 nan 0.000 0.536 46 P HA -0.218 nan 4.420 nan 0.000 0.218 46 P C 1.235 178.548 177.300 0.021 0.000 1.152 46 P CA 1.556 64.665 63.100 0.016 0.000 0.857 46 P CB 0.222 31.952 31.700 0.049 0.000 0.787 47 S N -1.142 114.580 115.700 0.036 0.000 2.442 47 S HA -0.155 4.315 4.470 -0.000 0.000 0.236 47 S C 1.591 176.213 174.600 0.037 0.000 1.007 47 S CA 1.047 59.275 58.200 0.047 0.000 0.965 47 S CB -0.779 62.449 63.200 0.047 0.000 0.773 47 S HN 0.142 nan 8.310 nan 0.000 0.504 48 E N 1.153 121.368 120.200 0.025 0.000 2.472 48 E HA 0.173 4.523 4.350 -0.000 0.000 0.196 48 E C -0.216 176.350 176.600 -0.056 0.000 1.033 48 E CA -0.016 56.413 56.400 0.047 0.000 0.886 48 E CB -0.276 29.496 29.700 0.121 0.000 0.944 48 E HN 0.555 nan 8.360 nan 0.000 0.492 49 D N 2.402 122.686 120.400 -0.192 0.000 2.401 49 D HA -0.013 4.627 4.640 -0.000 0.000 0.254 49 D C -1.391 174.620 176.300 -0.483 0.000 1.192 49 D CA -1.646 52.078 54.000 -0.460 0.000 0.885 49 D CB 1.311 41.687 40.800 -0.706 0.000 1.147 49 D HN -0.073 nan 8.370 nan 0.000 0.478 50 P HA -0.062 nan 4.420 nan 0.000 0.236 50 P C -0.325 176.887 177.300 -0.148 0.000 1.177 50 P CA 0.228 63.214 63.100 -0.189 0.000 0.773 50 P CB 0.065 31.701 31.700 -0.107 0.000 0.878 51 H N -1.141 117.821 119.070 -0.180 0.000 2.692 51 H HA -0.123 4.433 4.556 -0.000 0.000 0.316 51 H C 0.125 175.433 175.328 -0.033 0.000 1.176 51 H CA 0.145 56.152 56.048 -0.070 0.000 1.142 51 H CB -2.388 27.369 29.762 -0.008 0.000 1.475 51 H HN 0.295 nan 8.280 nan 0.000 0.423 52 L N 1.988 123.186 121.223 -0.042 0.000 2.426 52 L HA 0.153 4.492 4.340 -0.000 0.000 0.271 52 L C -1.115 175.835 176.870 0.134 0.000 1.169 52 L CA -1.551 53.284 54.840 -0.009 0.000 0.836 52 L CB 0.317 42.303 42.059 -0.123 0.000 1.112 52 L HN 0.027 nan 8.230 nan 0.000 0.465 53 P HA -0.015 nan 4.420 nan 0.000 0.269 53 P C 0.143 177.367 177.300 -0.127 0.000 1.215 53 P CA -0.315 62.795 63.100 0.017 0.000 0.780 53 P CB 0.770 32.460 31.700 -0.017 0.000 0.898 54 K N 1.951 122.066 120.400 -0.475 0.000 2.059 54 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 54 K C 1.876 178.180 176.600 -0.494 0.000 1.050 54 K CA 2.174 57.810 56.287 -1.085 0.000 0.927 54 K CB -0.218 31.441 32.500 -1.401 0.000 0.714 54 K HN 0.503 nan 8.250 nan 0.000 0.447 55 E N 0.477 120.498 120.200 -0.298 0.000 2.085 55 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 55 E C 2.002 178.549 176.600 -0.090 0.000 0.994 55 E CA 1.613 57.911 56.400 -0.170 0.000 0.801 55 E CB 0.034 29.663 29.700 -0.118 0.000 0.743 55 E HN 0.253 nan 8.360 nan 0.000 0.453 56 K N -0.213 120.161 120.400 -0.044 0.000 2.062 56 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 56 K C 2.002 178.653 176.600 0.085 0.000 1.051 56 K CA 1.163 57.475 56.287 0.042 0.000 0.941 56 K CB 0.132 32.670 32.500 0.063 0.000 0.719 56 K HN 0.023 nan 8.250 nan 0.000 0.440 57 V N 1.580 121.555 119.914 0.102 0.000 2.407 57 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 57 V C 2.201 178.370 176.094 0.126 0.000 1.055 57 V CA 1.487 63.918 62.300 0.217 0.000 1.049 57 V CB -0.415 31.716 31.823 0.514 0.000 0.662 57 V HN 0.316 nan 8.190 nan 0.000 0.455 58 L N -0.167 121.066 121.223 0.017 0.000 2.093 58 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 58 L C 2.603 179.427 176.870 -0.077 0.000 1.085 58 L CA 1.785 56.579 54.840 -0.077 0.000 0.755 58 L CB -0.550 41.433 42.059 -0.127 0.000 0.904 58 L HN 0.322 nan 8.230 nan 0.000 0.435 59 K N 0.629 121.013 120.400 -0.026 0.000 2.057 59 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 59 K C 2.151 178.815 176.600 0.105 0.000 1.050 59 K CA 1.098 57.381 56.287 -0.007 0.000 0.935 59 K CB -0.008 32.487 32.500 -0.008 0.000 0.715 59 K HN 0.217 nan 8.250 nan 0.000 0.439 60 L N -0.065 121.262 121.223 0.173 0.000 2.017 60 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 60 L C 2.508 179.432 176.870 0.089 0.000 1.073 60 L CA 1.463 56.406 54.840 0.171 0.000 0.745 60 L CB -0.646 41.470 42.059 0.096 0.000 0.894 60 L HN 0.257 nan 8.230 nan 0.000 0.432 61 Y N 1.080 121.325 120.300 -0.093 0.000 2.145 61 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 61 Y C 2.568 178.385 175.900 -0.138 0.000 1.145 61 Y CA 1.619 59.612 58.100 -0.177 0.000 1.148 61 Y CB -0.092 38.149 38.460 -0.365 0.000 0.981 61 Y HN -0.014 nan 8.280 nan 0.000 0.507 62 K N -0.661 119.626 120.400 -0.188 0.000 2.211 62 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 62 K C 2.237 178.900 176.600 0.105 0.000 1.050 62 K CA 1.303 57.480 56.287 -0.184 0.000 0.945 62 K CB -0.144 32.022 32.500 -0.557 0.000 0.732 62 K HN 0.195 nan 8.250 nan 0.000 0.451 63 S N 1.106 116.847 115.700 0.068 0.000 2.368 63 S HA -0.055 4.414 4.470 -0.000 0.000 0.224 63 S C 1.911 176.565 174.600 0.091 0.000 1.029 63 S CA 1.088 59.368 58.200 0.133 0.000 0.988 63 S CB -0.054 63.273 63.200 0.211 0.000 0.838 63 S HN 0.238 nan 8.310 nan 0.000 0.462 64 M N 1.242 120.852 119.600 0.017 0.000 2.086 64 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 64 M C 2.571 178.843 176.300 -0.047 0.000 1.067 64 M CA 1.803 57.086 55.300 -0.028 0.000 1.116 64 M CB -1.086 31.465 32.600 -0.082 0.000 1.348 64 M HN 0.506 nan 8.290 nan 0.000 0.407 65 T N -0.684 113.800 114.554 -0.116 0.000 2.857 65 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 65 T C 1.671 176.377 174.700 0.011 0.000 1.048 65 T CA 0.807 62.862 62.100 -0.075 0.000 1.139 65 T CB -0.565 68.240 68.868 -0.106 0.000 0.874 65 T HN 0.227 nan 8.240 nan 0.000 0.455 66 L N 0.773 122.065 121.223 0.115 0.000 2.083 66 L HA 0.195 4.535 4.340 -0.000 0.000 0.209 66 L C 2.263 179.120 176.870 -0.021 0.000 1.083 66 L CA 1.316 56.178 54.840 0.037 0.000 0.752 66 L CB -1.050 41.115 42.059 0.176 0.000 0.899 66 L HN 0.304 nan 8.230 nan 0.000 0.433 67 L N -0.072 121.151 121.223 -0.000 0.000 2.046 67 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 67 L C 2.321 179.195 176.870 0.006 0.000 1.077 67 L CA 1.988 56.806 54.840 -0.037 0.000 0.747 67 L CB -1.190 40.869 42.059 0.001 0.000 0.896 67 L HN 0.520 nan 8.230 nan 0.000 0.432 68 N N -1.198 117.529 118.700 0.045 0.000 2.120 68 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 68 N C 1.578 177.135 175.510 0.079 0.000 1.024 68 N CA 2.018 55.143 53.050 0.126 0.000 0.852 68 N CB -0.014 38.522 38.487 0.081 0.000 1.003 68 N HN 0.456 nan 8.380 nan 0.000 0.424 69 T N 1.378 115.919 114.554 -0.023 0.000 2.746 69 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 69 T C 1.909 176.566 174.700 -0.070 0.000 1.039 69 T CA 1.253 63.308 62.100 -0.075 0.000 1.142 69 T CB -0.138 68.636 68.868 -0.157 0.000 0.866 69 T HN 0.311 nan 8.240 nan 0.000 0.444 70 M N 0.800 120.357 119.600 -0.072 0.000 2.132 70 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 70 M C 1.668 177.923 176.300 -0.075 0.000 1.065 70 M CA 1.676 56.921 55.300 -0.091 0.000 1.122 70 M CB -0.131 32.387 32.600 -0.137 0.000 1.365 70 M HN 0.011 nan 8.290 nan 0.000 0.411 71 D N 0.371 120.784 120.400 0.022 0.000 2.104 71 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 71 D C 2.032 178.389 176.300 0.095 0.000 0.994 71 D CA 1.379 55.443 54.000 0.106 0.000 0.830 71 D CB -0.254 40.589 40.800 0.071 0.000 0.959 71 D HN 0.405 nan 8.370 nan 0.000 0.452 72 R N 0.022 120.612 120.500 0.149 0.000 2.083 72 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 72 R C 2.567 178.873 176.300 0.010 0.000 1.137 72 R CA 0.827 57.006 56.100 0.132 0.000 0.951 72 R CB -0.267 30.062 30.300 0.049 0.000 0.851 72 R HN 0.250 nan 8.270 nan 0.000 0.434 73 I N 0.559 121.063 120.570 -0.110 0.000 2.252 73 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 73 I C 2.119 178.070 176.117 -0.277 0.000 1.102 73 I CA 1.236 62.388 61.300 -0.247 0.000 1.385 73 I CB -0.144 37.655 38.000 -0.335 0.000 1.064 73 I HN 0.149 nan 8.210 nan 0.000 0.414 74 L N -0.860 120.164 121.223 -0.333 0.000 2.156 74 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 74 L C 2.615 179.158 176.870 -0.545 0.000 1.095 74 L CA 1.052 55.575 54.840 -0.528 0.000 0.770 74 L CB -0.608 40.838 42.059 -1.021 0.000 0.914 74 L HN 0.246 nan 8.230 nan 0.000 0.439 75 Y N 1.375 121.395 120.300 -0.467 0.000 2.145 75 Y HA -0.323 4.227 4.550 -0.000 0.000 0.286 75 Y C 2.617 178.468 175.900 -0.083 0.000 1.145 75 Y CA 2.094 60.109 58.100 -0.142 0.000 1.148 75 Y CB 0.014 38.501 38.460 0.046 0.000 0.981 75 Y HN 0.162 nan 8.280 nan 0.000 0.507 76 E N -0.203 119.996 120.200 -0.002 0.000 2.110 76 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 76 E C 2.447 178.988 176.600 -0.098 0.000 0.988 76 E CA 1.572 57.944 56.400 -0.046 0.000 0.804 76 E CB -0.675 29.016 29.700 -0.015 0.000 0.745 76 E HN 0.362 nan 8.360 nan 0.000 0.458 77 S N -0.637 115.013 115.700 -0.083 0.000 2.383 77 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 77 S C 1.940 176.504 174.600 -0.060 0.000 1.030 77 S CA 1.525 59.749 58.200 0.040 0.000 1.002 77 S CB -0.347 62.987 63.200 0.224 0.000 0.829 77 S HN 0.363 nan 8.310 nan 0.000 0.467 78 Q N 0.658 120.354 119.800 -0.172 0.000 2.079 78 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 78 Q C 2.107 177.994 176.000 -0.187 0.000 0.974 78 Q CA 1.112 56.804 55.803 -0.185 0.000 0.840 78 Q CB -0.270 28.335 28.738 -0.222 0.000 0.898 78 Q HN 0.402 nan 8.270 nan 0.000 0.430 79 R N 0.497 120.840 120.500 -0.261 0.000 2.120 79 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 79 R C 1.996 178.244 176.300 -0.086 0.000 1.123 79 R CA 1.083 57.070 56.100 -0.188 0.000 0.975 79 R CB -0.462 29.727 30.300 -0.185 0.000 0.866 79 R HN 0.491 nan 8.270 nan 0.000 0.446 80 Q N -0.591 119.174 119.800 -0.058 0.000 2.451 80 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 80 Q C 0.563 176.557 176.000 -0.010 0.000 0.947 80 Q CA 0.553 56.347 55.803 -0.015 0.000 0.937 80 Q CB 0.462 29.212 28.738 0.020 0.000 1.025 80 Q HN 0.547 nan 8.270 nan 0.000 0.511 81 G N 1.460 110.242 108.800 -0.030 0.000 2.136 81 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.242 81 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.242 81 G C 0.729 175.617 174.900 -0.019 0.000 0.989 81 G CA 0.416 45.501 45.100 -0.025 0.000 0.682 81 G HN 0.324 nan 8.290 nan 0.000 0.522 82 R N -0.289 120.205 120.500 -0.010 0.000 2.153 82 R HA 0.263 4.603 4.340 -0.000 0.000 0.218 82 R C 1.607 177.827 176.300 -0.134 0.000 1.072 82 R CA 1.411 57.518 56.100 0.012 0.000 0.990 82 R CB 0.030 30.408 30.300 0.129 0.000 0.889 82 R HN 0.773 nan 8.270 nan 0.000 0.452 83 I N -2.746 117.703 120.570 -0.202 0.000 2.785 83 I HA 0.291 4.461 4.170 -0.000 0.000 0.302 83 I C 0.972 177.027 176.117 -0.103 0.000 1.069 83 I CA -0.776 60.353 61.300 -0.284 0.000 1.045 83 I CB 2.299 40.056 38.000 -0.406 0.000 1.236 83 I HN -0.163 nan 8.210 nan 0.000 0.429 84 S N 3.423 119.098 115.700 -0.042 0.000 2.489 84 S HA 0.166 4.636 4.470 -0.000 0.000 0.228 84 S C 0.060 174.754 174.600 0.156 0.000 0.995 84 S CA 0.330 58.551 58.200 0.035 0.000 0.934 84 S CB -0.284 62.932 63.200 0.028 0.000 0.771 84 S HN 0.739 nan 8.310 nan 0.000 0.522 85 F N -0.637 119.286 119.950 -0.045 0.000 2.741 85 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 85 F C -1.953 173.899 175.800 0.087 0.000 1.149 85 F CA -1.493 56.501 58.000 -0.011 0.000 0.930 85 F CB 0.946 39.922 39.000 -0.040 0.000 1.312 85 F HN 0.014 nan 8.300 nan 0.000 0.450 86 Y N 3.416 123.105 120.300 -1.019 0.000 2.604 86 Y HA 0.719 5.269 4.550 -0.000 0.000 0.331 86 Y C -1.832 173.559 175.900 -0.848 0.000 1.158 86 Y CA -1.358 56.319 58.100 -0.705 0.000 1.056 86 Y CB 1.942 40.224 38.460 -0.295 0.000 1.330 86 Y HN 0.643 nan 8.280 nan 0.000 0.457 87 M N 4.519 123.362 119.600 -1.262 0.000 2.267 87 M HA 0.390 4.870 4.480 -0.000 0.000 0.289 87 M C -0.507 175.300 176.300 -0.822 0.000 1.043 87 M CA -0.886 53.924 55.300 -0.816 0.000 0.928 87 M CB 2.259 34.465 32.600 -0.655 0.000 1.613 87 M HN 0.751 nan 8.290 nan 0.000 0.450 88 T N -1.729 112.552 114.554 -0.455 0.000 2.847 88 T HA 0.405 4.755 4.350 -0.000 0.000 0.279 88 T C 0.388 174.870 174.700 -0.363 0.000 0.984 88 T CA -0.686 61.133 62.100 -0.468 0.000 0.988 88 T CB 0.934 69.276 68.868 -0.876 0.000 1.040 88 T HN 0.690 nan 8.240 nan 0.000 0.528 89 N N -0.231 118.258 118.700 -0.351 0.000 2.238 89 N HA 0.100 4.840 4.740 -0.000 0.000 0.235 89 N C -0.926 174.557 175.510 -0.045 0.000 1.209 89 N CA -0.163 52.831 53.050 -0.093 0.000 0.879 89 N CB 0.241 38.772 38.487 0.073 0.000 1.136 89 N HN 0.552 nan 8.380 nan 0.000 0.517 90 Y N 1.165 121.470 120.300 0.008 0.000 2.717 90 Y HA 0.151 4.701 4.550 -0.000 0.000 0.330 90 Y C 1.877 177.764 175.900 -0.021 0.000 1.217 90 Y CA 0.573 58.685 58.100 0.020 0.000 1.506 90 Y CB -0.226 38.246 38.460 0.019 0.000 1.268 90 Y HN 0.315 nan 8.280 nan 0.000 0.561 91 G N 2.142 110.973 108.800 0.053 0.000 2.234 91 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 91 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 91 G C 0.774 175.565 174.900 -0.180 0.000 0.987 91 G CA 0.415 45.397 45.100 -0.196 0.000 0.625 91 G HN 0.646 nan 8.290 nan 0.000 0.532 92 E N -0.052 120.055 120.200 -0.154 0.000 2.526 92 E HA 0.228 4.578 4.350 -0.000 0.000 0.208 92 E C 1.620 177.874 176.600 -0.576 0.000 0.997 92 E CA 0.226 56.481 56.400 -0.241 0.000 0.961 92 E CB 0.217 29.853 29.700 -0.107 0.000 1.030 92 E HN 0.540 nan 8.360 nan 0.000 0.483 93 E N 0.832 120.777 120.200 -0.424 0.000 2.118 93 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 93 E C 2.091 178.530 176.600 -0.268 0.000 0.992 93 E CA 1.362 57.530 56.400 -0.387 0.000 0.804 93 E CB -0.326 29.308 29.700 -0.110 0.000 0.741 93 E HN 0.317 nan 8.360 nan 0.000 0.458 94 G N 0.440 109.128 108.800 -0.187 0.000 2.408 94 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 94 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 94 G C 1.762 176.634 174.900 -0.047 0.000 1.150 94 G CA 1.422 46.460 45.100 -0.103 0.000 0.776 94 G HN 0.449 nan 8.290 nan 0.000 0.542 95 T N -1.768 112.762 114.554 -0.040 0.000 2.867 95 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 95 T C 1.932 176.662 174.700 0.050 0.000 1.057 95 T CA 1.520 63.693 62.100 0.120 0.000 1.136 95 T CB -0.607 68.431 68.868 0.284 0.000 0.874 95 T HN 0.586 nan 8.240 nan 0.000 0.466 96 H N 1.097 120.106 119.070 -0.102 0.000 2.307 96 H HA 0.062 4.617 4.556 -0.000 0.000 0.303 96 H C 2.798 178.044 175.328 -0.137 0.000 1.073 96 H CA 1.254 57.193 56.048 -0.182 0.000 1.338 96 H CB -0.150 29.532 29.762 -0.134 0.000 1.389 96 H HN 0.364 nan 8.280 nan 0.000 0.503 97 V N -0.559 119.378 119.914 0.037 0.000 2.453 97 V HA 0.016 4.136 4.120 -0.000 0.000 0.247 97 V C 2.369 178.363 176.094 -0.166 0.000 1.048 97 V CA 1.767 64.022 62.300 -0.075 0.000 1.049 97 V CB -1.099 30.737 31.823 0.022 0.000 0.672 97 V HN 0.448 nan 8.190 nan 0.000 0.457 98 G N 0.943 109.718 108.800 -0.042 0.000 2.422 98 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 98 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 98 G C 1.829 176.782 174.900 0.088 0.000 1.146 98 G CA 1.623 46.758 45.100 0.058 0.000 0.769 98 G HN 0.813 nan 8.290 nan 0.000 0.547 99 S N 0.968 116.676 115.700 0.012 0.000 2.377 99 S HA 0.296 4.766 4.470 -0.000 0.000 0.223 99 S C 2.634 177.206 174.600 -0.046 0.000 1.030 99 S CA 1.211 59.404 58.200 -0.012 0.000 0.970 99 S CB -0.442 62.650 63.200 -0.180 0.000 0.830 99 S HN 0.522 nan 8.310 nan 0.000 0.473 100 A N 2.285 125.046 122.820 -0.097 0.000 1.940 100 A HA 0.240 4.560 4.320 -0.000 0.000 0.219 100 A C 2.488 179.930 177.584 -0.237 0.000 1.176 100 A CA 1.804 53.773 52.037 -0.115 0.000 0.631 100 A CB -1.459 17.476 19.000 -0.107 0.000 0.814 100 A HN 0.889 nan 8.150 nan 0.000 0.446 101 A N -0.520 122.003 122.820 -0.496 0.000 2.019 101 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 101 A C 2.256 179.945 177.584 0.173 0.000 1.164 101 A CA 1.729 53.598 52.037 -0.280 0.000 0.644 101 A CB -0.645 18.218 19.000 -0.228 0.000 0.805 101 A HN 1.055 nan 8.150 nan 0.000 0.449 102 A N -0.982 121.875 122.820 0.061 0.000 2.169 102 A HA 0.460 4.780 4.320 -0.000 0.000 0.212 102 A C 0.895 178.430 177.584 -0.081 0.000 1.153 102 A CA 0.011 51.955 52.037 -0.155 0.000 0.756 102 A CB -0.248 18.487 19.000 -0.443 0.000 0.813 102 A HN 0.430 nan 8.150 nan 0.000 0.471 103 L N -0.344 120.872 121.223 -0.011 0.000 2.400 103 L HA 0.391 4.731 4.340 -0.000 0.000 0.264 103 L C -0.578 176.316 176.870 0.039 0.000 1.061 103 L CA -1.096 53.743 54.840 -0.000 0.000 0.799 103 L CB 0.504 42.575 42.059 0.021 0.000 1.240 103 L HN 0.003 nan 8.230 nan 0.000 0.461 104 D N 0.061 120.469 120.400 0.014 0.000 2.304 104 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 104 D C 0.780 177.094 176.300 0.024 0.000 1.089 104 D CA -0.175 53.835 54.000 0.018 0.000 0.910 104 D CB 0.726 41.516 40.800 -0.017 0.000 1.199 104 D HN 0.352 nan 8.370 nan 0.000 0.426 105 N N -0.010 118.715 118.700 0.041 0.000 2.520 105 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 105 N C 1.158 176.642 175.510 -0.042 0.000 1.068 105 N CA 0.748 53.833 53.050 0.057 0.000 0.911 105 N CB 0.053 38.596 38.487 0.092 0.000 0.961 105 N HN 0.495 nan 8.380 nan 0.000 0.446 106 T N -2.896 111.546 114.554 -0.187 0.000 3.086 106 T HA 0.098 4.447 4.350 -0.000 0.000 0.250 106 T C 0.292 174.732 174.700 -0.434 0.000 1.074 106 T CA -0.418 61.331 62.100 -0.585 0.000 0.988 106 T CB 0.222 68.821 68.868 -0.449 0.000 0.988 106 T HN -0.173 nan 8.240 nan 0.000 0.530 107 D N 2.209 122.510 120.400 -0.165 0.000 2.458 107 D HA 0.193 4.833 4.640 -0.000 0.000 0.243 107 D C -0.098 176.194 176.300 -0.013 0.000 1.146 107 D CA -0.310 53.648 54.000 -0.070 0.000 0.877 107 D CB 0.889 41.673 40.800 -0.027 0.000 1.176 107 D HN 0.184 nan 8.370 nan 0.000 0.461 108 L N 3.687 124.928 121.223 0.029 0.000 2.410 108 L HA 0.127 4.467 4.340 -0.000 0.000 0.273 108 L C -0.644 176.264 176.870 0.063 0.000 1.152 108 L CA -0.032 54.851 54.840 0.071 0.000 0.855 108 L CB 1.050 43.177 42.059 0.113 0.000 1.129 108 L HN 0.087 nan 8.230 nan 0.000 0.463 109 V N 6.049 125.938 119.914 -0.041 0.000 2.483 109 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 109 V C -0.495 175.388 176.094 -0.352 0.000 1.035 109 V CA -0.445 61.810 62.300 -0.075 0.000 0.896 109 V CB 1.381 33.158 31.823 -0.076 0.000 0.986 109 V HN 0.506 nan 8.190 nan 0.000 0.447 110 F N 2.288 122.149 119.950 -0.149 0.000 2.507 110 F HA 0.829 5.356 4.527 -0.000 0.000 0.325 110 F C 0.694 176.455 175.800 -0.066 0.000 1.116 110 F CA -0.266 57.645 58.000 -0.148 0.000 0.930 110 F CB 2.277 41.256 39.000 -0.035 0.000 1.146 110 F HN 0.635 nan 8.300 nan 0.000 0.447 111 G N 1.454 110.247 108.800 -0.012 0.000 3.105 111 G HA2 0.415 4.375 3.960 -0.000 0.000 0.277 111 G HA3 0.415 4.375 3.960 -0.000 0.000 0.277 111 G C -0.467 174.457 174.900 0.039 0.000 1.375 111 G CA -0.376 44.749 45.100 0.042 0.000 0.962 111 G HN 0.565 nan 8.290 nan 0.000 0.541 112 Q N -2.106 117.671 119.800 -0.039 0.000 2.499 112 Q HA 0.219 4.559 4.340 -0.000 0.000 0.213 112 Q C 1.048 176.881 176.000 -0.280 0.000 0.929 112 Q CA 1.498 57.179 55.803 -0.203 0.000 0.904 112 Q CB 0.235 28.759 28.738 -0.358 0.000 1.052 112 Q HN 0.926 nan 8.270 nan 0.000 0.589 113 Y N -3.943 116.351 120.300 -0.011 0.000 3.221 113 Y HA 0.268 4.818 4.550 -0.000 0.000 0.361 113 Y C 0.013 175.876 175.900 -0.062 0.000 0.952 113 Y CA -0.332 57.721 58.100 -0.078 0.000 0.931 113 Y CB -0.667 37.706 38.460 -0.145 0.000 1.323 113 Y HN -0.001 nan 8.280 nan 0.000 0.478 114 R N 1.512 122.053 120.500 0.069 0.000 3.135 114 R HA 0.417 4.757 4.340 -0.000 0.000 0.343 114 R C -0.790 175.425 176.300 -0.142 0.000 1.227 114 R CA 0.141 56.299 56.100 0.096 0.000 1.227 114 R CB 0.196 30.607 30.300 0.186 0.000 1.436 114 R HN 0.332 nan 8.270 nan 0.000 0.595 115 E N -0.865 119.122 120.200 -0.354 0.000 3.029 115 E HA 0.183 4.532 4.350 -0.000 0.000 0.196 115 E C 0.700 176.962 176.600 -0.564 0.000 0.973 115 E CA 0.011 55.831 56.400 -0.967 0.000 1.242 115 E CB 1.259 30.495 29.700 -0.773 0.000 1.056 115 E HN 0.351 nan 8.360 nan 0.000 0.469 116 A N 0.700 123.398 122.820 -0.203 0.000 2.032 116 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 116 A C 2.212 179.802 177.584 0.010 0.000 1.165 116 A CA 1.832 53.871 52.037 0.004 0.000 0.645 116 A CB -0.886 18.164 19.000 0.084 0.000 0.807 116 A HN 0.384 nan 8.150 nan 0.000 0.453 117 G N -0.731 108.125 108.800 0.093 0.000 2.448 117 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.219 117 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.219 117 G C 1.413 176.397 174.900 0.140 0.000 1.127 117 G CA 1.123 46.354 45.100 0.219 0.000 0.766 117 G HN 0.343 nan 8.290 nan 0.000 0.552 118 V N 0.595 120.508 119.914 -0.003 0.000 2.358 118 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 118 V C 2.835 178.979 176.094 0.085 0.000 1.047 118 V CA 1.281 63.614 62.300 0.056 0.000 1.035 118 V CB -0.361 31.482 31.823 0.033 0.000 0.658 118 V HN 0.344 nan 8.190 nan 0.000 0.452 119 L N -1.269 119.890 121.223 -0.107 0.000 2.093 119 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 119 L C 2.473 179.404 176.870 0.102 0.000 1.085 119 L CA 1.620 56.316 54.840 -0.240 0.000 0.755 119 L CB -0.366 41.280 42.059 -0.688 0.000 0.904 119 L HN 0.363 nan 8.230 nan 0.000 0.435 120 M N -1.019 118.754 119.600 0.288 0.000 2.117 120 M HA -0.288 4.191 4.480 -0.000 0.000 0.262 120 M C 2.155 178.583 176.300 0.213 0.000 1.065 120 M CA 1.885 57.377 55.300 0.320 0.000 1.114 120 M CB -0.605 32.130 32.600 0.225 0.000 1.361 120 M HN 0.181 nan 8.290 nan 0.000 0.408 121 Y N 0.343 120.706 120.300 0.105 0.000 2.274 121 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 121 Y C 1.621 177.569 175.900 0.081 0.000 1.145 121 Y CA 1.720 59.872 58.100 0.087 0.000 1.203 121 Y CB -0.047 38.463 38.460 0.084 0.000 0.984 121 Y HN 0.182 nan 8.280 nan 0.000 0.533 122 R N 0.723 121.315 120.500 0.154 0.000 2.325 122 R HA -0.028 4.312 4.340 -0.000 0.000 0.214 122 R C -0.436 175.884 176.300 0.033 0.000 0.961 122 R CA 0.804 56.955 56.100 0.085 0.000 1.086 122 R CB -0.187 30.191 30.300 0.130 0.000 1.037 122 R HN 0.340 nan 8.270 nan 0.000 0.493 123 D N -0.477 119.937 120.400 0.024 0.000 2.907 123 D HA -0.243 4.397 4.640 -0.000 0.000 0.226 123 D C -0.744 175.586 176.300 0.051 0.000 1.141 123 D CA 0.891 54.908 54.000 0.029 0.000 0.779 123 D CB -1.462 39.331 40.800 -0.013 0.000 1.095 123 D HN 0.270 nan 8.370 nan 0.000 0.430 124 Y N 0.956 121.175 120.300 -0.136 0.000 2.632 124 Y HA 0.264 4.814 4.550 -0.000 0.000 0.329 124 Y C -1.854 173.898 175.900 -0.245 0.000 1.174 124 Y CA -1.602 56.306 58.100 -0.320 0.000 1.469 124 Y CB 0.465 38.503 38.460 -0.703 0.000 1.242 124 Y HN -0.105 nan 8.280 nan 0.000 0.540 125 P HA 0.013 nan 4.420 nan 0.000 0.266 125 P C 0.743 177.887 177.300 -0.260 0.000 1.195 125 P CA 0.270 63.184 63.100 -0.309 0.000 0.768 125 P CB 0.699 32.205 31.700 -0.324 0.000 0.838 126 L N 1.864 123.098 121.223 0.018 0.000 2.127 126 L HA -0.216 4.123 4.340 -0.000 0.000 0.211 126 L C 2.287 179.205 176.870 0.080 0.000 1.089 126 L CA 1.632 56.577 54.840 0.175 0.000 0.757 126 L CB -0.583 41.549 42.059 0.122 0.000 0.899 126 L HN 0.539 nan 8.230 nan 0.000 0.434 127 E N 0.720 120.897 120.200 -0.039 0.000 2.118 127 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 127 E C 2.264 178.808 176.600 -0.093 0.000 0.992 127 E CA 1.095 57.462 56.400 -0.054 0.000 0.804 127 E CB 0.019 29.669 29.700 -0.083 0.000 0.741 127 E HN 0.521 nan 8.360 nan 0.000 0.458 128 L N -0.373 120.673 121.223 -0.295 0.000 2.179 128 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 128 L C 2.189 178.958 176.870 -0.169 0.000 1.096 128 L CA 0.339 54.939 54.840 -0.399 0.000 0.779 128 L CB -0.304 41.206 42.059 -0.915 0.000 0.922 128 L HN 0.154 nan 8.230 nan 0.000 0.443 129 F N -0.206 119.645 119.950 -0.165 0.000 2.102 129 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 129 F C 2.615 178.566 175.800 0.252 0.000 1.105 129 F CA 1.309 59.330 58.000 0.035 0.000 1.239 129 F CB -0.405 38.558 39.000 -0.062 0.000 0.991 129 F HN -0.006 nan 8.300 nan 0.000 0.474 130 M N -0.292 119.532 119.600 0.374 0.000 2.117 130 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 130 M C 2.520 179.028 176.300 0.346 0.000 1.065 130 M CA 1.624 57.138 55.300 0.356 0.000 1.114 130 M CB -1.802 30.941 32.600 0.238 0.000 1.361 130 M HN 0.184 nan 8.290 nan 0.000 0.408 131 A N -0.443 122.505 122.820 0.213 0.000 1.933 131 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 131 A C 2.229 179.941 177.584 0.213 0.000 1.175 131 A CA 1.488 53.624 52.037 0.164 0.000 0.628 131 A CB -0.638 18.405 19.000 0.072 0.000 0.814 131 A HN 0.498 nan 8.150 nan 0.000 0.444 132 Q N -0.261 119.709 119.800 0.283 0.000 2.049 132 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 132 Q C 2.253 178.396 176.000 0.239 0.000 0.971 132 Q CA 1.923 57.900 55.803 0.289 0.000 0.833 132 Q CB -0.591 28.422 28.738 0.457 0.000 0.896 132 Q HN 0.669 nan 8.270 nan 0.000 0.434 133 C N -0.013 119.465 119.300 0.296 0.000 2.425 133 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 133 C C 2.378 177.333 174.990 -0.058 0.000 1.280 133 C CA 0.506 59.609 59.018 0.142 0.000 1.744 133 C CB -1.327 26.516 27.740 0.171 0.000 1.989 133 C HN 0.500 nan 8.230 nan 0.000 0.491 134 Y N 0.338 120.677 120.300 0.065 0.000 2.523 134 Y HA 0.228 4.778 4.550 -0.000 0.000 0.279 134 Y C 2.043 177.931 175.900 -0.021 0.000 1.139 134 Y CA 0.920 59.013 58.100 -0.012 0.000 1.296 134 Y CB -0.493 37.925 38.460 -0.070 0.000 1.045 134 Y HN 0.384 nan 8.280 nan 0.000 0.538 135 G N 1.665 110.542 108.800 0.129 0.000 2.273 135 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.280 135 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.280 135 G C -0.127 174.801 174.900 0.047 0.000 1.047 135 G CA 0.401 45.548 45.100 0.078 0.000 0.869 135 G HN 0.544 nan 8.290 nan 0.000 0.502 136 N N -0.582 118.155 118.700 0.062 0.000 2.405 136 N HA 0.529 5.269 4.740 -0.000 0.000 0.269 136 N C 1.874 177.386 175.510 0.003 0.000 1.249 136 N CA -0.553 52.494 53.050 -0.004 0.000 0.974 136 N CB 0.218 38.686 38.487 -0.032 0.000 1.204 136 N HN 0.609 nan 8.380 nan 0.000 0.565 137 I N -3.699 116.860 120.570 -0.017 0.000 2.530 137 I HA -0.125 4.045 4.170 -0.000 0.000 0.257 137 I C 0.881 177.004 176.117 0.011 0.000 1.179 137 I CA 1.196 62.499 61.300 0.004 0.000 1.440 137 I CB -0.414 37.585 38.000 -0.001 0.000 1.087 137 I HN 0.316 nan 8.210 nan 0.000 0.440 138 S N -0.166 115.536 115.700 0.002 0.000 2.593 138 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 138 S C 0.536 175.148 174.600 0.020 0.000 0.966 138 S CA -0.064 58.137 58.200 0.001 0.000 0.914 138 S CB -0.610 62.578 63.200 -0.020 0.000 0.776 138 S HN 0.519 nan 8.310 nan 0.000 0.523 139 D N 1.547 121.974 120.400 0.045 0.000 2.371 139 D HA 0.092 4.732 4.640 -0.000 0.000 0.256 139 D C 0.944 177.287 176.300 0.072 0.000 1.193 139 D CA 0.051 54.097 54.000 0.077 0.000 0.881 139 D CB 0.407 41.265 40.800 0.097 0.000 1.143 139 D HN 0.086 nan 8.370 nan 0.000 0.473 140 L N 3.171 124.443 121.223 0.082 0.000 2.376 140 L HA 0.040 4.380 4.340 -0.000 0.000 0.219 140 L C 2.124 179.042 176.870 0.081 0.000 1.133 140 L CA 0.810 55.694 54.840 0.073 0.000 0.816 140 L CB -0.084 42.020 42.059 0.074 0.000 0.933 140 L HN 0.559 nan 8.230 nan 0.000 0.449 141 G N -0.752 108.108 108.800 0.100 0.000 2.920 141 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.208 141 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.208 141 G C 0.866 175.810 174.900 0.074 0.000 1.159 141 G CA -0.198 44.957 45.100 0.092 0.000 0.784 141 G HN 0.358 nan 8.290 nan 0.000 0.535 142 K N -1.320 119.124 120.400 0.072 0.000 3.069 142 K HA -0.210 4.110 4.320 -0.000 0.000 0.267 142 K C 1.356 177.998 176.600 0.070 0.000 1.082 142 K CA 0.316 56.644 56.287 0.067 0.000 0.782 142 K CB -1.692 30.846 32.500 0.063 0.000 1.230 142 K HN 0.992 nan 8.250 nan 0.000 0.488 143 G N 0.072 108.915 108.800 0.071 0.000 2.187 143 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.261 143 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.261 143 G C 0.788 175.717 174.900 0.047 0.000 1.000 143 G CA 0.979 46.119 45.100 0.067 0.000 0.718 143 G HN 0.528 nan 8.290 nan 0.000 0.519 144 R N -0.628 119.893 120.500 0.035 0.000 2.119 144 R HA 0.116 4.456 4.340 -0.000 0.000 0.222 144 R C 1.455 177.737 176.300 -0.029 0.000 1.088 144 R CA 0.909 57.012 56.100 0.005 0.000 0.984 144 R CB 0.051 30.353 30.300 0.004 0.000 0.884 144 R HN 0.537 nan 8.270 nan 0.000 0.447 145 Q N 0.779 120.561 119.800 -0.031 0.000 2.204 145 Q HA 0.283 4.623 4.340 -0.000 0.000 0.254 145 Q C -0.109 175.788 176.000 -0.172 0.000 0.981 145 Q CA -0.659 55.073 55.803 -0.118 0.000 0.897 145 Q CB 1.950 30.649 28.738 -0.065 0.000 1.273 145 Q HN 0.095 nan 8.270 nan 0.000 0.464 146 M N -0.397 118.979 119.600 -0.373 0.000 2.207 146 M HA 0.350 4.830 4.480 -0.000 0.000 0.311 146 M C -2.349 173.875 176.300 -0.127 0.000 1.127 146 M CA -1.409 53.716 55.300 -0.292 0.000 1.181 146 M CB -0.401 31.929 32.600 -0.448 0.000 1.409 146 M HN 0.122 nan 8.290 nan 0.000 0.461 147 P HA -0.036 nan 4.420 nan 0.000 0.267 147 P C 0.383 177.789 177.300 0.175 0.000 1.195 147 P CA 0.814 64.007 63.100 0.155 0.000 0.773 147 P CB 0.386 32.224 31.700 0.230 0.000 0.837 148 V N -0.819 118.986 119.914 -0.181 0.000 2.612 148 V HA -0.273 3.847 4.120 -0.000 0.000 0.144 148 V C -0.106 175.602 176.094 -0.644 0.000 0.487 148 V CA 1.667 63.545 62.300 -0.704 0.000 1.265 148 V CB -3.164 28.456 31.823 -0.339 0.000 1.456 148 V HN 0.655 nan 8.190 nan 0.000 1.046 149 H N 0.847 119.669 119.070 -0.414 0.000 2.640 149 H HA 0.626 5.182 4.556 -0.000 0.000 0.220 149 H C 0.177 175.475 175.328 -0.050 0.000 1.852 149 H CA -0.228 55.738 56.048 -0.137 0.000 1.275 149 H CB -0.524 29.218 29.762 -0.033 0.000 1.675 149 H HN 0.723 nan 8.280 nan 0.000 0.523 150 Y N -0.152 120.268 120.300 0.201 0.000 2.314 150 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 150 Y C 1.353 177.321 175.900 0.114 0.000 1.266 150 Y CA -0.456 57.708 58.100 0.107 0.000 1.391 150 Y CB 1.000 39.430 38.460 -0.051 0.000 1.306 150 Y HN 0.438 nan 8.280 nan 0.000 0.558 151 G N -0.738 108.177 108.800 0.192 0.000 2.742 151 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 151 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 151 G C -2.215 172.682 174.900 -0.004 0.000 1.436 151 G CA -0.712 44.483 45.100 0.159 0.000 0.928 151 G HN 0.839 nan 8.290 nan 0.000 0.520 152 C N 2.996 122.292 119.300 -0.006 0.000 2.789 152 C HA 0.532 4.992 4.460 -0.000 0.000 0.367 152 C C 1.278 176.243 174.990 -0.041 0.000 1.062 152 C CA -0.729 58.258 59.018 -0.051 0.000 1.297 152 C CB 0.700 28.310 27.740 -0.218 0.000 1.794 152 C HN 1.019 nan 8.230 nan 0.000 0.474 153 K N 2.408 122.777 120.400 -0.051 0.000 2.025 153 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 153 K C 1.678 178.133 176.600 -0.242 0.000 1.049 153 K CA 1.908 58.123 56.287 -0.120 0.000 0.933 153 K CB 0.063 32.518 32.500 -0.075 0.000 0.714 153 K HN 0.850 nan 8.250 nan 0.000 0.438 154 E N 0.046 120.157 120.200 -0.148 0.000 2.160 154 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 154 E C 1.197 177.706 176.600 -0.152 0.000 0.991 154 E CA 1.080 57.392 56.400 -0.147 0.000 0.810 154 E CB 0.109 29.787 29.700 -0.037 0.000 0.742 154 E HN 0.283 nan 8.360 nan 0.000 0.466 155 R N 0.137 120.591 120.500 -0.077 0.000 2.552 155 R HA 0.133 4.473 4.340 -0.000 0.000 0.314 155 R C -0.549 175.850 176.300 0.165 0.000 1.041 155 R CA -0.137 56.005 56.100 0.069 0.000 1.076 155 R CB 0.145 30.472 30.300 0.045 0.000 1.290 155 R HN 0.229 nan 8.270 nan 0.000 0.563 156 H N 0.022 119.121 119.070 0.048 0.000 2.506 156 H HA -0.234 4.322 4.556 -0.000 0.000 0.323 156 H C -1.038 174.316 175.328 0.043 0.000 1.076 156 H CA 0.878 56.943 56.048 0.028 0.000 1.108 156 H CB -1.431 28.348 29.762 0.028 0.000 1.569 156 H HN 0.260 nan 8.280 nan 0.000 0.399 157 F N 0.771 120.664 119.950 -0.097 0.000 2.610 157 F HA 0.343 4.870 4.527 -0.000 0.000 0.355 157 F C -0.302 175.378 175.800 -0.200 0.000 1.140 157 F CA -0.769 57.145 58.000 -0.143 0.000 1.037 157 F CB 0.855 39.752 39.000 -0.171 0.000 1.287 157 F HN -0.076 nan 8.300 nan 0.000 0.457 158 V N 4.453 124.095 119.914 -0.454 0.000 2.599 158 V HA 0.018 4.138 4.120 -0.000 0.000 0.300 158 V C 0.708 176.688 176.094 -0.191 0.000 1.034 158 V CA 0.013 62.062 62.300 -0.418 0.000 1.115 158 V CB 0.499 31.780 31.823 -0.904 0.000 0.934 158 V HN 0.782 nan 8.190 nan 0.000 0.485 159 T N 6.939 121.476 114.554 -0.027 0.000 2.849 159 T HA 0.055 4.405 4.350 -0.000 0.000 0.289 159 T C 0.358 175.097 174.700 0.065 0.000 1.010 159 T CA -0.120 62.029 62.100 0.081 0.000 1.161 159 T CB -0.214 68.702 68.868 0.079 0.000 0.989 159 T HN 0.293 nan 8.240 nan 0.000 0.523 160 I N 3.567 124.205 120.570 0.113 0.000 2.754 160 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 160 I C 1.059 177.222 176.117 0.076 0.000 1.166 160 I CA 0.252 61.582 61.300 0.050 0.000 1.417 160 I CB 0.360 38.350 38.000 -0.018 0.000 1.382 160 I HN 0.804 nan 8.210 nan 0.000 0.588 161 S N 2.888 118.635 115.700 0.079 0.000 2.548 161 S HA 0.434 4.904 4.470 -0.000 0.000 0.286 161 S C 0.573 175.276 174.600 0.170 0.000 1.098 161 S CA -0.643 57.660 58.200 0.172 0.000 0.930 161 S CB 1.817 65.093 63.200 0.127 0.000 1.070 161 S HN 0.489 nan 8.310 nan 0.000 0.480 162 S N 1.279 117.149 115.700 0.282 0.000 2.382 162 S HA 0.073 4.543 4.470 -0.000 0.000 0.228 162 S C -1.843 172.866 174.600 0.181 0.000 1.027 162 S CA 0.662 59.030 58.200 0.281 0.000 0.991 162 S CB -1.599 61.750 63.200 0.248 0.000 0.823 162 S HN 0.689 nan 8.310 nan 0.000 0.469 163 P HA 0.118 nan 4.420 nan 0.000 0.261 163 P C -0.578 176.769 177.300 0.079 0.000 1.203 163 P CA 0.195 63.341 63.100 0.078 0.000 0.767 163 P CB 0.097 31.824 31.700 0.045 0.000 0.785 164 L N 2.690 123.963 121.223 0.083 0.000 2.456 164 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 164 L C 1.449 178.323 176.870 0.007 0.000 1.189 164 L CA 0.383 55.264 54.840 0.068 0.000 0.846 164 L CB -0.199 41.914 42.059 0.090 0.000 1.111 164 L HN 0.617 nan 8.230 nan 0.000 0.475 165 A N 1.094 123.908 122.820 -0.010 0.000 3.413 165 A HA -0.280 4.040 4.320 -0.000 0.000 0.268 165 A C 1.736 179.258 177.584 -0.103 0.000 1.128 165 A CA 1.670 53.651 52.037 -0.094 0.000 1.062 165 A CB -2.342 16.552 19.000 -0.176 0.000 1.121 165 A HN 0.945 nan 8.150 nan 0.000 0.895 166 T N -0.988 113.536 114.554 -0.049 0.000 2.881 166 T HA -0.199 4.150 4.350 -0.000 0.000 0.270 166 T C 1.768 176.437 174.700 -0.052 0.000 1.068 166 T CA 1.662 63.730 62.100 -0.053 0.000 1.131 166 T CB -0.445 68.415 68.868 -0.013 0.000 0.871 166 T HN 1.099 nan 8.240 nan 0.000 0.479 167 Q N 1.440 121.236 119.800 -0.006 0.000 2.369 167 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 167 Q C 2.124 178.046 176.000 -0.131 0.000 0.963 167 Q CA 0.756 56.567 55.803 0.015 0.000 0.894 167 Q CB -0.756 28.097 28.738 0.191 0.000 0.965 167 Q HN 0.623 nan 8.270 nan 0.000 0.475 168 I N 2.394 122.892 120.570 -0.120 0.000 2.113 168 I HA -0.171 3.999 4.170 -0.000 0.000 0.238 168 I C -0.374 175.666 176.117 -0.128 0.000 1.070 168 I CA 1.331 62.562 61.300 -0.116 0.000 1.332 168 I CB -1.659 36.174 38.000 -0.279 0.000 1.044 168 I HN 0.149 nan 8.210 nan 0.000 0.402 169 P HA -0.134 nan 4.420 nan 0.000 0.223 169 P C 1.339 178.505 177.300 -0.224 0.000 1.151 169 P CA 1.355 64.312 63.100 -0.238 0.000 0.787 169 P CB -0.045 31.434 31.700 -0.368 0.000 0.788 170 Q N 0.006 119.650 119.800 -0.259 0.000 2.079 170 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 170 Q C 2.426 178.075 176.000 -0.584 0.000 0.974 170 Q CA 1.587 57.212 55.803 -0.296 0.000 0.840 170 Q CB -0.680 27.941 28.738 -0.194 0.000 0.898 170 Q HN 0.179 nan 8.270 nan 0.000 0.430 171 A N 0.494 122.746 122.820 -0.947 0.000 1.940 171 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 171 A C 2.330 179.679 177.584 -0.392 0.000 1.176 171 A CA 1.386 52.763 52.037 -1.100 0.000 0.631 171 A CB -0.715 17.829 19.000 -0.760 0.000 0.814 171 A HN 0.214 nan 8.150 nan 0.000 0.446 172 V N -0.139 119.650 119.914 -0.207 0.000 2.343 172 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 172 V C 2.812 178.917 176.094 0.017 0.000 1.051 172 V CA 1.956 64.231 62.300 -0.040 0.000 1.036 172 V CB -1.473 30.395 31.823 0.075 0.000 0.654 172 V HN 0.610 nan 8.190 nan 0.000 0.451 173 G N -0.383 108.407 108.800 -0.017 0.000 2.418 173 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 173 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 173 G C 1.753 176.713 174.900 0.100 0.000 1.158 173 G CA 1.012 46.145 45.100 0.055 0.000 0.771 173 G HN 0.610 nan 8.290 nan 0.000 0.545 174 A N 1.005 123.851 122.820 0.044 0.000 1.969 174 A HA 0.326 4.646 4.320 -0.000 0.000 0.218 174 A C 2.759 180.404 177.584 0.101 0.000 1.169 174 A CA 2.089 54.200 52.037 0.123 0.000 0.635 174 A CB -0.601 18.553 19.000 0.256 0.000 0.810 174 A HN 0.725 nan 8.150 nan 0.000 0.445 175 A N -1.704 121.149 122.820 0.056 0.000 1.929 175 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 175 A C 2.099 179.717 177.584 0.056 0.000 1.176 175 A CA 1.470 53.526 52.037 0.033 0.000 0.628 175 A CB -0.724 18.263 19.000 -0.022 0.000 0.816 175 A HN 0.659 nan 8.150 nan 0.000 0.444 176 Y N 0.649 120.951 120.300 0.003 0.000 2.145 176 Y HA -0.101 4.448 4.550 -0.000 0.000 0.286 176 Y C 2.662 178.573 175.900 0.019 0.000 1.145 176 Y CA 1.306 59.414 58.100 0.014 0.000 1.148 176 Y CB -0.421 38.056 38.460 0.027 0.000 0.981 176 Y HN 0.312 nan 8.280 nan 0.000 0.507 177 A N 0.342 123.243 122.820 0.134 0.000 1.902 177 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 177 A C 2.409 179.984 177.584 -0.015 0.000 1.181 177 A CA 1.940 54.020 52.037 0.071 0.000 0.623 177 A CB -1.500 17.571 19.000 0.117 0.000 0.818 177 A HN 0.591 nan 8.150 nan 0.000 0.443 178 A N -0.169 122.648 122.820 -0.005 0.000 1.902 178 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 178 A C 2.159 179.702 177.584 -0.069 0.000 1.181 178 A CA 2.011 54.036 52.037 -0.020 0.000 0.623 178 A CB -0.489 18.510 19.000 -0.002 0.000 0.818 178 A HN 0.556 nan 8.150 nan 0.000 0.443 179 K N -0.402 119.924 120.400 -0.124 0.000 2.032 179 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 179 K C 2.251 178.739 176.600 -0.186 0.000 1.048 179 K CA 1.471 57.657 56.287 -0.168 0.000 0.927 179 K CB -0.246 32.105 32.500 -0.248 0.000 0.712 179 K HN 0.415 nan 8.250 nan 0.000 0.441 180 R N -0.261 120.091 120.500 -0.247 0.000 2.096 180 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 180 R C 2.124 178.371 176.300 -0.088 0.000 1.127 180 R CA 1.179 57.169 56.100 -0.184 0.000 0.968 180 R CB -0.224 29.975 30.300 -0.169 0.000 0.861 180 R HN 0.250 nan 8.270 nan 0.000 0.440 181 A N 0.761 123.542 122.820 -0.064 0.000 2.235 181 A HA -0.040 4.280 4.320 -0.000 0.000 0.208 181 A C 0.547 178.113 177.584 -0.030 0.000 1.172 181 A CA 0.041 52.059 52.037 -0.030 0.000 0.786 181 A CB -0.174 18.820 19.000 -0.010 0.000 0.804 181 A HN 0.422 nan 8.150 nan 0.000 0.479 182 N N -2.066 116.607 118.700 -0.046 0.000 2.693 182 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 182 N C 1.044 176.537 175.510 -0.028 0.000 1.119 182 N CA 0.775 53.802 53.050 -0.038 0.000 0.717 182 N CB -1.135 37.334 38.487 -0.030 0.000 1.071 182 N HN 0.652 nan 8.380 nan 0.000 0.555 183 A N 0.529 123.333 122.820 -0.027 0.000 1.978 183 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 183 A C 1.207 178.777 177.584 -0.024 0.000 1.170 183 A CA 1.744 53.769 52.037 -0.020 0.000 0.636 183 A CB -0.064 18.927 19.000 -0.014 0.000 0.810 183 A HN 0.559 nan 8.150 nan 0.000 0.448 184 N N -1.412 117.270 118.700 -0.029 0.000 2.783 184 N HA -0.128 4.612 4.740 -0.000 0.000 0.247 184 N C -0.415 175.074 175.510 -0.035 0.000 1.089 184 N CA 1.188 54.219 53.050 -0.031 0.000 0.690 184 N CB -1.016 37.455 38.487 -0.026 0.000 0.991 184 N HN 0.719 nan 8.380 nan 0.000 0.552 185 R N -0.968 119.510 120.500 -0.036 0.000 2.807 185 R HA 0.769 5.109 4.340 -0.000 0.000 0.276 185 R C -0.585 175.692 176.300 -0.038 0.000 0.979 185 R CA -0.709 55.367 56.100 -0.041 0.000 0.928 185 R CB 2.596 32.872 30.300 -0.040 0.000 1.191 185 R HN -0.006 nan 8.270 nan 0.000 0.471 186 V N 1.942 121.831 119.914 -0.041 0.000 3.019 186 V HA 0.600 4.720 4.120 -0.000 0.000 0.317 186 V C -0.940 175.139 176.094 -0.025 0.000 1.094 186 V CA -0.715 61.558 62.300 -0.045 0.000 1.000 186 V CB 2.334 34.117 31.823 -0.067 0.000 1.060 186 V HN 0.431 nan 8.190 nan 0.000 0.443 187 V N 5.373 125.269 119.914 -0.031 0.000 2.555 187 V HA 0.557 4.676 4.120 -0.000 0.000 0.302 187 V C -0.281 175.784 176.094 -0.049 0.000 1.038 187 V CA -0.521 61.788 62.300 0.015 0.000 0.887 187 V CB 1.676 33.524 31.823 0.041 0.000 0.991 187 V HN 0.726 nan 8.190 nan 0.000 0.434 188 I N 3.967 124.531 120.570 -0.010 0.000 2.530 188 I HA 0.685 4.855 4.170 -0.000 0.000 0.297 188 I C -0.973 175.115 176.117 -0.049 0.000 1.011 188 I CA -0.258 60.971 61.300 -0.118 0.000 1.107 188 I CB 1.532 39.413 38.000 -0.197 0.000 1.285 188 I HN 0.772 nan 8.210 nan 0.000 0.436 189 C N 7.442 126.694 119.300 -0.080 0.000 2.383 189 C HA 0.557 5.017 4.460 -0.000 0.000 0.330 189 C C -1.076 174.041 174.990 0.211 0.000 1.168 189 C CA -0.428 58.683 59.018 0.154 0.000 1.374 189 C CB -0.062 27.819 27.740 0.235 0.000 2.014 189 C HN 0.724 nan 8.230 nan 0.000 0.439 190 Y N 5.662 126.120 120.300 0.263 0.000 2.334 190 Y HA 0.743 5.293 4.550 -0.000 0.000 0.328 190 Y C 0.306 176.363 175.900 0.262 0.000 1.130 190 Y CA -0.086 58.111 58.100 0.161 0.000 1.163 190 Y CB 0.953 39.415 38.460 0.004 0.000 1.207 190 Y HN 0.727 nan 8.280 nan 0.000 0.471 191 F N -1.221 118.893 119.950 0.273 0.000 2.741 191 F HA 0.797 5.324 4.527 -0.000 0.000 0.311 191 F C -0.342 175.537 175.800 0.132 0.000 1.149 191 F CA -1.754 56.322 58.000 0.127 0.000 0.930 191 F CB 0.543 39.600 39.000 0.096 0.000 1.312 191 F HN 0.596 nan 8.300 nan 0.000 0.450 192 G N 0.169 109.093 108.800 0.208 0.000 2.522 192 G HA2 0.417 4.377 3.960 -0.000 0.000 0.304 192 G HA3 0.417 4.377 3.960 -0.000 0.000 0.304 192 G C 0.378 175.424 174.900 0.243 0.000 1.210 192 G CA -0.085 45.106 45.100 0.152 0.000 0.960 192 G HN 0.954 nan 8.290 nan 0.000 0.497 193 E N 0.096 120.411 120.200 0.192 0.000 2.204 193 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 193 E C 2.028 178.763 176.600 0.226 0.000 0.989 193 E CA 1.480 58.018 56.400 0.230 0.000 0.824 193 E CB -0.858 28.995 29.700 0.254 0.000 0.756 193 E HN 0.476 nan 8.360 nan 0.000 0.477 194 G N 1.423 110.331 108.800 0.179 0.000 2.414 194 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 194 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 194 G C 1.853 176.822 174.900 0.115 0.000 1.188 194 G CA 1.589 46.768 45.100 0.132 0.000 0.783 194 G HN 0.493 nan 8.290 nan 0.000 0.537 195 A N 1.180 124.083 122.820 0.139 0.000 2.024 195 A HA 0.203 4.523 4.320 -0.000 0.000 0.220 195 A C 2.703 180.291 177.584 0.007 0.000 1.164 195 A CA 2.150 54.239 52.037 0.087 0.000 0.643 195 A CB -0.661 18.417 19.000 0.130 0.000 0.806 195 A HN 0.871 nan 8.150 nan 0.000 0.451 196 A N -0.854 122.016 122.820 0.083 0.000 2.125 196 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 196 A C 2.218 179.732 177.584 -0.116 0.000 1.156 196 A CA 1.697 53.700 52.037 -0.056 0.000 0.671 196 A CB -0.550 18.540 19.000 0.150 0.000 0.794 196 A HN 0.419 nan 8.150 nan 0.000 0.459 197 S N -0.038 115.642 115.700 -0.032 0.000 2.496 197 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 197 S C 0.648 175.198 174.600 -0.083 0.000 0.996 197 S CA 0.010 58.189 58.200 -0.035 0.000 0.927 197 S CB -0.066 63.143 63.200 0.015 0.000 0.774 197 S HN 0.578 nan 8.310 nan 0.000 0.524 198 E N 0.613 120.748 120.200 -0.108 0.000 2.404 198 E HA 0.117 4.467 4.350 -0.000 0.000 0.261 198 E C 1.398 177.908 176.600 -0.150 0.000 1.074 198 E CA 0.082 56.413 56.400 -0.115 0.000 0.917 198 E CB 0.529 30.162 29.700 -0.113 0.000 0.965 198 E HN 0.287 nan 8.360 nan 0.000 0.433 199 G N 2.461 111.192 108.800 -0.115 0.000 2.450 199 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 199 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 199 G C 0.906 175.730 174.900 -0.126 0.000 1.130 199 G CA 0.474 45.516 45.100 -0.096 0.000 0.760 199 G HN 0.397 nan 8.290 nan 0.000 0.557 200 D N 0.746 121.041 120.400 -0.175 0.000 2.263 200 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 200 D C 2.672 178.756 176.300 -0.360 0.000 0.971 200 D CA 0.946 54.804 54.000 -0.238 0.000 0.867 200 D CB -0.191 40.485 40.800 -0.206 0.000 0.929 200 D HN 0.337 nan 8.370 nan 0.000 0.492 201 A N 0.027 122.577 122.820 -0.449 0.000 1.897 201 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 201 A C 2.025 179.081 177.584 -0.880 0.000 1.181 201 A CA 1.586 53.136 52.037 -0.811 0.000 0.620 201 A CB -0.721 17.734 19.000 -0.907 0.000 0.821 201 A HN 0.282 nan 8.150 nan 0.000 0.443 202 H N 0.211 118.931 119.070 -0.583 0.000 2.353 202 H HA 0.041 4.597 4.556 -0.000 0.000 0.300 202 H C 2.149 177.324 175.328 -0.255 0.000 1.090 202 H CA 1.793 57.630 56.048 -0.351 0.000 1.327 202 H CB -0.286 29.406 29.762 -0.117 0.000 1.383 202 H HN 0.378 nan 8.280 nan 0.000 0.508 203 A N 0.032 122.686 122.820 -0.276 0.000 1.851 203 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 203 A C 2.747 180.116 177.584 -0.359 0.000 1.195 203 A CA 1.720 53.553 52.037 -0.340 0.000 0.622 203 A CB -1.495 17.256 19.000 -0.416 0.000 0.831 203 A HN 0.604 nan 8.150 nan 0.000 0.444 204 G N -1.152 107.428 108.800 -0.367 0.000 2.459 204 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 204 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 204 G C 1.354 176.234 174.900 -0.034 0.000 1.183 204 G CA 1.172 46.162 45.100 -0.183 0.000 0.776 204 G HN 0.337 nan 8.290 nan 0.000 0.552 205 F N 1.449 120.982 119.950 -0.696 0.000 2.095 205 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 205 F C 2.509 178.017 175.800 -0.486 0.000 1.104 205 F CA 1.098 58.566 58.000 -0.888 0.000 1.232 205 F CB -1.101 36.981 39.000 -1.529 0.000 0.987 205 F HN 0.157 nan 8.300 nan 0.000 0.475 206 N N -0.113 118.461 118.700 -0.210 0.000 2.084 206 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 206 N C 1.825 177.436 175.510 0.169 0.000 1.030 206 N CA 1.270 54.364 53.050 0.073 0.000 0.849 206 N CB -0.562 37.967 38.487 0.069 0.000 1.012 206 N HN 0.031 nan 8.380 nan 0.000 0.423 207 F N 0.982 120.892 119.950 -0.066 0.000 2.126 207 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 207 F C 2.389 178.198 175.800 0.016 0.000 1.096 207 F CA 1.047 59.026 58.000 -0.035 0.000 1.255 207 F CB -1.074 37.895 39.000 -0.051 0.000 0.997 207 F HN 0.102 nan 8.300 nan 0.000 0.479 208 A N -0.313 122.667 122.820 0.267 0.000 1.933 208 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 208 A C 2.420 180.075 177.584 0.119 0.000 1.175 208 A CA 1.863 54.023 52.037 0.205 0.000 0.628 208 A CB -1.204 17.985 19.000 0.315 0.000 0.814 208 A HN 0.311 nan 8.150 nan 0.000 0.444 209 A N -0.442 122.438 122.820 0.100 0.000 1.874 209 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 209 A C 2.461 180.062 177.584 0.028 0.000 1.189 209 A CA 2.308 54.376 52.037 0.052 0.000 0.615 209 A CB -1.319 17.720 19.000 0.065 0.000 0.830 209 A HN 0.753 nan 8.150 nan 0.000 0.443 210 T N -1.640 112.920 114.554 0.009 0.000 2.867 210 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 210 T C 1.483 176.162 174.700 -0.034 0.000 1.057 210 T CA 1.485 63.561 62.100 -0.040 0.000 1.136 210 T CB -0.392 68.407 68.868 -0.115 0.000 0.874 210 T HN 0.247 nan 8.240 nan 0.000 0.466 211 L N 0.447 121.666 121.223 -0.007 0.000 2.607 211 L HA 0.333 4.673 4.340 -0.000 0.000 0.228 211 L C 0.147 177.108 176.870 0.153 0.000 1.123 211 L CA -0.106 54.769 54.840 0.058 0.000 0.890 211 L CB -0.600 41.457 42.059 -0.003 0.000 1.103 211 L HN 0.292 nan 8.230 nan 0.000 0.468 212 E N 0.120 120.372 120.200 0.087 0.000 2.393 212 E HA -0.206 4.144 4.350 -0.000 0.000 0.169 212 E C -0.678 175.966 176.600 0.073 0.000 1.591 212 E CA -0.091 56.347 56.400 0.062 0.000 0.661 212 E CB -1.445 28.282 29.700 0.044 0.000 1.097 212 E HN 0.367 nan 8.360 nan 0.000 0.356 213 C N 2.208 121.551 119.300 0.072 0.000 2.355 213 C HA 0.416 4.875 4.460 -0.000 0.000 0.332 213 C C -1.705 173.282 174.990 -0.005 0.000 1.255 213 C CA -1.530 57.519 59.018 0.052 0.000 1.792 213 C CB 0.821 28.612 27.740 0.084 0.000 2.300 213 C HN 0.338 nan 8.230 nan 0.000 0.515 214 P HA 0.313 nan 4.420 nan 0.000 0.252 214 P C -0.644 176.612 177.300 -0.074 0.000 1.727 214 P CA 0.631 63.715 63.100 -0.026 0.000 1.134 214 P CB 0.110 31.792 31.700 -0.030 0.000 1.876 215 I N 2.767 123.259 120.570 -0.130 0.000 2.769 215 I HA 0.444 4.613 4.170 -0.000 0.000 0.298 215 I C -1.188 174.730 176.117 -0.333 0.000 1.128 215 I CA -1.750 59.381 61.300 -0.281 0.000 1.031 215 I CB 2.387 40.096 38.000 -0.485 0.000 1.235 215 I HN -0.049 nan 8.210 nan 0.000 0.423 216 I N 6.828 127.211 120.570 -0.312 0.000 2.362 216 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 216 I C -1.146 174.818 176.117 -0.255 0.000 0.994 216 I CA -0.438 60.741 61.300 -0.202 0.000 1.158 216 I CB 1.214 39.159 38.000 -0.093 0.000 1.315 216 I HN 0.325 nan 8.210 nan 0.000 0.451 217 F N 6.455 126.419 119.950 0.023 0.000 2.411 217 F HA 0.332 4.859 4.527 -0.000 0.000 0.355 217 F C -0.211 175.605 175.800 0.028 0.000 1.117 217 F CA -0.487 57.593 58.000 0.134 0.000 1.139 217 F CB 0.708 39.757 39.000 0.082 0.000 1.120 217 F HN 0.242 nan 8.300 nan 0.000 0.493 218 F N 4.557 124.463 119.950 -0.072 0.000 2.382 218 F HA 0.424 4.951 4.527 -0.000 0.000 0.361 218 F C -0.498 174.960 175.800 -0.570 0.000 1.109 218 F CA -1.208 56.620 58.000 -0.288 0.000 1.031 218 F CB 0.594 39.316 39.000 -0.463 0.000 1.234 218 F HN 0.480 nan 8.300 nan 0.000 0.445 219 C N 7.521 126.458 119.300 -0.604 0.000 2.285 219 C HA 0.561 5.021 4.460 -0.000 0.000 0.335 219 C C 0.151 175.011 174.990 -0.217 0.000 1.267 219 C CA -0.691 57.925 59.018 -0.670 0.000 1.762 219 C CB -0.256 27.209 27.740 -0.458 0.000 2.365 219 C HN 0.855 nan 8.230 nan 0.000 0.527 220 R N 4.624 125.106 120.500 -0.029 0.000 2.205 220 R HA 0.205 4.545 4.340 -0.000 0.000 0.342 220 R C -0.238 176.107 176.300 0.075 0.000 1.058 220 R CA -0.073 56.099 56.100 0.119 0.000 0.904 220 R CB 0.234 30.650 30.300 0.193 0.000 1.089 220 R HN 0.643 nan 8.270 nan 0.000 0.471 221 N N 3.176 121.915 118.700 0.064 0.000 2.589 221 N HA -0.004 4.736 4.740 -0.000 0.000 0.232 221 N C -0.299 175.271 175.510 0.099 0.000 1.015 221 N CA -0.363 52.740 53.050 0.090 0.000 0.931 221 N CB 0.650 39.187 38.487 0.082 0.000 1.150 221 N HN 0.512 nan 8.380 nan 0.000 0.512 222 N N 2.531 121.291 118.700 0.099 0.000 2.251 222 N HA 0.150 4.890 4.740 -0.000 0.000 0.217 222 N C 1.085 176.614 175.510 0.033 0.000 1.124 222 N CA 0.274 53.369 53.050 0.075 0.000 0.843 222 N CB 0.063 38.592 38.487 0.070 0.000 1.024 222 N HN 0.539 nan 8.380 nan 0.000 0.501 223 G N -1.206 107.610 108.800 0.025 0.000 2.267 223 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 223 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 223 G C -0.458 174.186 174.900 -0.427 0.000 0.998 223 G CA 0.660 45.681 45.100 -0.132 0.000 0.620 223 G HN 0.445 nan 8.290 nan 0.000 0.529 224 Y N -0.408 119.882 120.300 -0.017 0.000 2.544 224 Y HA 0.644 5.194 4.550 -0.000 0.000 0.342 224 Y C 0.046 175.953 175.900 0.012 0.000 1.062 224 Y CA -0.420 57.670 58.100 -0.018 0.000 1.023 224 Y CB 2.248 40.708 38.460 0.000 0.000 1.308 224 Y HN 0.626 nan 8.280 nan 0.000 0.457 225 A N 4.108 127.005 122.820 0.128 0.000 2.536 225 A HA 0.751 5.071 4.320 -0.000 0.000 0.329 225 A C 0.277 177.829 177.584 -0.054 0.000 1.321 225 A CA -0.340 51.741 52.037 0.075 0.000 0.804 225 A CB -0.637 18.390 19.000 0.045 0.000 1.126 225 A HN 0.872 nan 8.150 nan 0.000 0.480 226 I N 0.266 120.765 120.570 -0.119 0.000 4.905 226 I HA -0.451 3.719 4.170 -0.000 0.000 0.038 226 I C 2.104 177.925 176.117 -0.494 0.000 0.635 226 I CA 1.978 63.072 61.300 -0.343 0.000 0.223 226 I CB -1.237 36.480 38.000 -0.472 0.000 0.329 226 I HN 0.779 nan 8.210 nan 0.000 0.150 227 S N -0.229 115.063 115.700 -0.681 0.000 2.535 227 S HA 0.135 4.605 4.470 -0.000 0.000 0.214 227 S C 0.544 174.908 174.600 -0.394 0.000 0.980 227 S CA 0.440 57.932 58.200 -1.181 0.000 0.907 227 S CB -0.060 62.673 63.200 -0.778 0.000 0.790 227 S HN 0.544 nan 8.310 nan 0.000 0.510 228 T N 6.100 120.551 114.554 -0.172 0.000 2.727 228 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 228 T C -2.547 172.124 174.700 -0.049 0.000 0.915 228 T CA -1.172 60.885 62.100 -0.072 0.000 1.066 228 T CB 1.084 69.901 68.868 -0.086 0.000 0.891 228 T HN 0.332 nan 8.240 nan 0.000 0.516 229 P HA 0.116 nan 4.420 nan 0.000 0.274 229 P C 1.255 178.347 177.300 -0.346 0.000 1.237 229 P CA -0.370 62.495 63.100 -0.392 0.000 0.793 229 P CB 0.526 32.069 31.700 -0.262 0.000 0.977 230 T N -2.538 111.759 114.554 -0.429 0.000 2.897 230 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 230 T C 1.700 176.023 174.700 -0.627 0.000 1.084 230 T CA 1.677 63.448 62.100 -0.549 0.000 1.123 230 T CB -1.321 67.260 68.868 -0.479 0.000 0.865 230 T HN 0.503 nan 8.240 nan 0.000 0.496 231 S N 1.537 117.016 115.700 -0.368 0.000 2.474 231 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 231 S C 1.664 176.130 174.600 -0.222 0.000 0.997 231 S CA 0.762 58.805 58.200 -0.262 0.000 0.949 231 S CB -0.371 62.741 63.200 -0.147 0.000 0.766 231 S HN 0.737 nan 8.310 nan 0.000 0.517 232 E N -0.259 119.809 120.200 -0.220 0.000 2.498 232 E HA 0.156 4.506 4.350 -0.000 0.000 0.203 232 E C 1.654 178.161 176.600 -0.155 0.000 1.013 232 E CA -0.021 56.290 56.400 -0.148 0.000 0.927 232 E CB 0.127 29.764 29.700 -0.104 0.000 1.012 232 E HN 0.411 nan 8.360 nan 0.000 0.482 233 Q N 0.060 119.703 119.800 -0.261 0.000 2.297 233 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 233 Q C -0.509 175.455 176.000 -0.060 0.000 0.931 233 Q CA 0.829 56.520 55.803 -0.188 0.000 0.885 233 Q CB 0.424 29.031 28.738 -0.218 0.000 0.991 233 Q HN 0.258 nan 8.270 nan 0.000 0.498 234 Y N -4.991 115.296 120.300 -0.022 0.000 2.741 234 Y HA 0.617 5.167 4.550 -0.000 0.000 0.339 234 Y C -0.206 175.685 175.900 -0.016 0.000 1.226 234 Y CA -1.186 56.905 58.100 -0.016 0.000 1.072 234 Y CB 0.441 38.899 38.460 -0.004 0.000 1.331 234 Y HN -0.378 nan 8.280 nan 0.000 0.453 235 R N 0.564 121.212 120.500 0.247 0.000 2.509 235 R HA 0.343 4.682 4.340 -0.000 0.000 0.297 235 R C 0.442 176.842 176.300 0.166 0.000 0.951 235 R CA 0.303 56.493 56.100 0.150 0.000 1.103 235 R CB 1.228 31.563 30.300 0.057 0.000 1.283 235 R HN 0.999 nan 8.270 nan 0.000 0.534 236 G N 0.380 109.294 108.800 0.191 0.000 2.543 236 G HA2 0.006 3.966 3.960 -0.000 0.000 0.290 236 G HA3 0.006 3.966 3.960 -0.000 0.000 0.290 236 G C -0.627 174.324 174.900 0.086 0.000 1.310 236 G CA -0.283 44.868 45.100 0.085 0.000 1.025 236 G HN -0.016 nan 8.290 nan 0.000 0.502 237 D N -0.128 120.281 120.400 0.014 0.000 2.608 237 D HA 0.418 5.058 4.640 -0.000 0.000 0.224 237 D C 1.329 177.571 176.300 -0.097 0.000 1.123 237 D CA 1.173 55.177 54.000 0.007 0.000 1.030 237 D CB -0.762 40.043 40.800 0.009 0.000 1.093 237 D HN 0.852 nan 8.370 nan 0.000 0.497 238 G N 2.110 110.764 108.800 -0.243 0.000 2.598 238 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.269 238 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.269 238 G C 0.817 175.381 174.900 -0.560 0.000 1.289 238 G CA 0.104 44.845 45.100 -0.598 0.000 0.926 238 G HN 0.396 nan 8.290 nan 0.000 0.567 239 I N 1.333 121.704 120.570 -0.330 0.000 2.703 239 I HA 0.215 4.385 4.170 -0.000 0.000 0.259 239 I C 3.151 179.266 176.117 -0.003 0.000 1.151 239 I CA 2.037 63.269 61.300 -0.112 0.000 1.470 239 I CB -0.887 37.134 38.000 0.035 0.000 1.112 239 I HN 0.806 nan 8.210 nan 0.000 0.437 240 A N 0.626 123.425 122.820 -0.035 0.000 1.948 240 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 240 A C 2.458 180.042 177.584 -0.001 0.000 1.177 240 A CA 1.955 53.983 52.037 -0.015 0.000 0.636 240 A CB -1.021 17.961 19.000 -0.029 0.000 0.815 240 A HN 0.381 nan 8.150 nan 0.000 0.449 241 A N -0.586 122.224 122.820 -0.017 0.000 2.121 241 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 241 A C 2.149 179.745 177.584 0.020 0.000 1.154 241 A CA 1.246 53.279 52.037 -0.007 0.000 0.679 241 A CB -0.391 18.596 19.000 -0.022 0.000 0.795 241 A HN 0.598 nan 8.150 nan 0.000 0.458 242 R N -0.850 119.690 120.500 0.067 0.000 2.119 242 R HA -0.003 4.337 4.340 -0.000 0.000 0.222 242 R C 2.401 178.855 176.300 0.257 0.000 1.088 242 R CA 0.727 56.924 56.100 0.162 0.000 0.984 242 R CB -0.522 29.954 30.300 0.293 0.000 0.884 242 R HN 0.487 nan 8.270 nan 0.000 0.447 243 G N 2.698 111.609 108.800 0.186 0.000 2.553 243 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 243 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 243 G C -0.921 174.040 174.900 0.102 0.000 1.195 243 G CA 0.785 45.952 45.100 0.113 0.000 0.779 243 G HN 0.249 nan 8.290 nan 0.000 0.577 244 P HA -0.071 nan 4.420 nan 0.000 0.216 244 P C 2.022 179.317 177.300 -0.008 0.000 1.150 244 P CA 1.748 64.846 63.100 -0.003 0.000 0.843 244 P CB -0.498 31.191 31.700 -0.018 0.000 0.787 245 G N -2.211 106.566 108.800 -0.038 0.000 2.498 245 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 245 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 245 G C 0.738 175.522 174.900 -0.193 0.000 1.119 245 G CA 0.485 45.499 45.100 -0.143 0.000 0.766 245 G HN 0.290 nan 8.290 nan 0.000 0.552 246 Y N -0.447 119.859 120.300 0.010 0.000 2.458 246 Y HA 0.360 4.910 4.550 -0.000 0.000 0.256 246 Y C 1.938 177.822 175.900 -0.027 0.000 1.159 246 Y CA -0.191 57.914 58.100 0.008 0.000 1.261 246 Y CB 0.605 39.087 38.460 0.037 0.000 1.119 246 Y HN 0.223 nan 8.280 nan 0.000 0.524 247 G N 1.155 110.005 108.800 0.082 0.000 2.149 247 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 247 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 247 G C -0.138 174.738 174.900 -0.039 0.000 1.018 247 G CA -0.031 45.073 45.100 0.007 0.000 0.728 247 G HN 0.301 nan 8.290 nan 0.000 0.508 248 I N 1.406 121.953 120.570 -0.038 0.000 2.336 248 I HA 0.345 4.514 4.170 -0.000 0.000 0.292 248 I C 0.935 176.929 176.117 -0.205 0.000 0.991 248 I CA -1.055 60.159 61.300 -0.143 0.000 1.227 248 I CB 1.228 39.149 38.000 -0.131 0.000 1.366 248 I HN -0.032 nan 8.210 nan 0.000 0.466 249 M N 5.045 124.411 119.600 -0.390 0.000 2.303 249 M HA 0.140 4.620 4.480 -0.000 0.000 0.350 249 M C -0.092 176.083 176.300 -0.208 0.000 1.518 249 M CA 0.750 55.828 55.300 -0.370 0.000 1.070 249 M CB -0.126 32.020 32.600 -0.756 0.000 1.910 249 M HN 0.517 nan 8.290 nan 0.000 0.458 250 S N 4.188 119.838 115.700 -0.083 0.000 2.599 250 S HA 0.869 5.338 4.470 -0.000 0.000 0.294 250 S C -0.581 174.012 174.600 -0.011 0.000 1.094 250 S CA -0.829 57.350 58.200 -0.035 0.000 0.931 250 S CB 2.907 66.081 63.200 -0.043 0.000 1.093 250 S HN 0.749 nan 8.310 nan 0.000 0.488 251 I N 0.852 121.412 120.570 -0.017 0.000 2.908 251 I HA 0.494 4.664 4.170 -0.000 0.000 0.300 251 I C -1.530 174.567 176.117 -0.034 0.000 1.385 251 I CA -0.668 60.618 61.300 -0.023 0.000 1.004 251 I CB 2.031 40.014 38.000 -0.029 0.000 1.309 251 I HN 0.630 nan 8.210 nan 0.000 0.449 252 R N 5.808 126.305 120.500 -0.006 0.000 2.494 252 R HA 0.794 5.134 4.340 -0.000 0.000 0.305 252 R C -1.705 174.631 176.300 0.060 0.000 0.959 252 R CA -0.509 55.590 56.100 -0.001 0.000 0.864 252 R CB 1.870 32.175 30.300 0.009 0.000 1.159 252 R HN 0.477 nan 8.270 nan 0.000 0.446 253 V N 0.010 119.950 119.914 0.043 0.000 3.040 253 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 253 V C -0.784 175.342 176.094 0.053 0.000 1.115 253 V CA -1.093 61.270 62.300 0.105 0.000 0.998 253 V CB 1.935 33.846 31.823 0.147 0.000 1.042 253 V HN 0.776 nan 8.190 nan 0.000 0.433 254 D N 2.192 122.613 120.400 0.035 0.000 2.344 254 D HA 0.301 4.941 4.640 -0.000 0.000 0.253 254 D C 1.276 177.593 176.300 0.028 0.000 1.255 254 D CA 0.845 54.854 54.000 0.016 0.000 0.894 254 D CB 1.268 42.055 40.800 -0.021 0.000 1.067 254 D HN 0.921 nan 8.370 nan 0.000 0.492 255 G N 3.775 112.602 108.800 0.045 0.000 2.559 255 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 255 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 255 G C 1.180 176.091 174.900 0.020 0.000 1.126 255 G CA -0.050 45.090 45.100 0.067 0.000 0.778 255 G HN 0.437 nan 8.290 nan 0.000 0.543 256 N N 0.615 119.312 118.700 -0.005 0.000 2.336 256 N HA 0.048 4.788 4.740 -0.000 0.000 0.189 256 N C -0.436 175.042 175.510 -0.053 0.000 1.113 256 N CA 0.164 53.190 53.050 -0.040 0.000 0.858 256 N CB 0.553 39.023 38.487 -0.029 0.000 0.970 256 N HN 0.182 nan 8.380 nan 0.000 0.471 257 D N 0.824 121.192 120.400 -0.052 0.000 2.464 257 D HA 0.062 4.702 4.640 -0.000 0.000 0.243 257 D C 1.502 177.739 176.300 -0.106 0.000 1.104 257 D CA -0.465 53.478 54.000 -0.095 0.000 0.883 257 D CB 1.164 41.916 40.800 -0.079 0.000 1.050 257 D HN -0.103 nan 8.370 nan 0.000 0.524 258 V N 2.209 121.990 119.914 -0.221 0.000 2.453 258 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 258 V C 1.818 177.872 176.094 -0.068 0.000 1.068 258 V CA 1.210 63.389 62.300 -0.202 0.000 1.070 258 V CB -1.089 30.529 31.823 -0.341 0.000 0.664 258 V HN 0.296 nan 8.190 nan 0.000 0.461 259 F N 1.804 121.728 119.950 -0.042 0.000 2.163 259 F HA 0.237 4.764 4.527 -0.000 0.000 0.297 259 F C 2.735 178.565 175.800 0.050 0.000 1.094 259 F CA 0.845 58.827 58.000 -0.030 0.000 1.290 259 F CB -1.469 37.434 39.000 -0.163 0.000 1.017 259 F HN 0.249 nan 8.300 nan 0.000 0.483 260 A N 0.057 122.951 122.820 0.122 0.000 1.898 260 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 260 A C 2.428 180.154 177.584 0.237 0.000 1.181 260 A CA 1.850 53.895 52.037 0.014 0.000 0.620 260 A CB -1.210 17.652 19.000 -0.230 0.000 0.819 260 A HN 0.158 nan 8.150 nan 0.000 0.442 261 V N -1.302 118.732 119.914 0.200 0.000 2.295 261 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 261 V C 2.357 178.608 176.094 0.262 0.000 1.049 261 V CA 2.199 64.653 62.300 0.256 0.000 1.024 261 V CB -1.076 30.900 31.823 0.255 0.000 0.648 261 V HN 0.716 nan 8.190 nan 0.000 0.447 262 Y N 1.806 122.196 120.300 0.151 0.000 2.097 262 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 262 Y C 2.552 178.529 175.900 0.128 0.000 1.152 262 Y CA 2.218 60.394 58.100 0.127 0.000 1.136 262 Y CB -0.390 38.161 38.460 0.152 0.000 0.975 262 Y HN 0.279 nan 8.280 nan 0.000 0.498 263 N N 0.491 119.348 118.700 0.262 0.000 2.069 263 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 263 N C 1.986 177.512 175.510 0.027 0.000 1.031 263 N CA 1.762 54.911 53.050 0.166 0.000 0.852 263 N CB -0.945 37.759 38.487 0.361 0.000 1.018 263 N HN 0.548 nan 8.380 nan 0.000 0.423 264 A N 0.065 122.949 122.820 0.107 0.000 1.902 264 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 264 A C 2.332 179.881 177.584 -0.058 0.000 1.181 264 A CA 2.029 54.071 52.037 0.008 0.000 0.623 264 A CB -1.035 18.013 19.000 0.080 0.000 0.818 264 A HN 0.349 nan 8.150 nan 0.000 0.443 265 T N -0.373 114.164 114.554 -0.028 0.000 2.821 265 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 265 T C 2.019 176.594 174.700 -0.207 0.000 1.046 265 T CA 1.715 63.776 62.100 -0.065 0.000 1.139 265 T CB -0.145 68.729 68.868 0.010 0.000 0.871 265 T HN 0.483 nan 8.240 nan 0.000 0.454 266 K N 1.462 121.668 120.400 -0.323 0.000 2.026 266 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 266 K C 2.259 178.703 176.600 -0.260 0.000 1.048 266 K CA 1.493 57.565 56.287 -0.358 0.000 0.929 266 K CB -0.297 31.885 32.500 -0.529 0.000 0.713 266 K HN 0.196 nan 8.250 nan 0.000 0.439 267 E N -0.063 119.993 120.200 -0.240 0.000 2.072 267 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 267 E C 1.695 178.040 176.600 -0.426 0.000 0.985 267 E CA 1.533 57.781 56.400 -0.253 0.000 0.801 267 E CB -0.455 29.126 29.700 -0.198 0.000 0.750 267 E HN 0.333 nan 8.360 nan 0.000 0.452 268 A N 1.112 123.640 122.820 -0.486 0.000 1.908 268 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 268 A C 2.311 179.494 177.584 -0.669 0.000 1.181 268 A CA 1.756 53.284 52.037 -0.850 0.000 0.627 268 A CB -0.624 18.124 19.000 -0.420 0.000 0.818 268 A HN 0.227 nan 8.150 nan 0.000 0.445 269 R N -0.466 119.815 120.500 -0.366 0.000 2.070 269 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 269 R C 2.483 178.644 176.300 -0.232 0.000 1.137 269 R CA 1.643 57.594 56.100 -0.249 0.000 0.945 269 R CB -0.393 29.803 30.300 -0.174 0.000 0.845 269 R HN 0.580 nan 8.270 nan 0.000 0.430 270 R N 0.457 120.820 120.500 -0.230 0.000 2.096 270 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 270 R C 2.306 178.505 176.300 -0.168 0.000 1.139 270 R CA 2.035 58.034 56.100 -0.168 0.000 0.952 270 R CB -0.118 30.094 30.300 -0.146 0.000 0.854 270 R HN 0.259 nan 8.270 nan 0.000 0.436 271 R N -0.461 119.877 120.500 -0.271 0.000 2.093 271 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 271 R C 2.359 178.639 176.300 -0.034 0.000 1.101 271 R CA 0.942 56.942 56.100 -0.168 0.000 0.979 271 R CB -0.232 29.940 30.300 -0.214 0.000 0.877 271 R HN 0.258 nan 8.270 nan 0.000 0.441 272 A N 1.019 123.748 122.820 -0.152 0.000 1.902 272 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 272 A C 2.347 179.942 177.584 0.018 0.000 1.181 272 A CA 1.473 53.552 52.037 0.070 0.000 0.623 272 A CB -0.523 18.486 19.000 0.015 0.000 0.818 272 A HN 0.101 nan 8.150 nan 0.000 0.443 273 V N -0.320 119.569 119.914 -0.042 0.000 2.358 273 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 273 V C 3.005 179.085 176.094 -0.023 0.000 1.047 273 V CA 1.845 64.122 62.300 -0.037 0.000 1.035 273 V CB -1.245 30.546 31.823 -0.053 0.000 0.658 273 V HN 0.609 nan 8.190 nan 0.000 0.452 274 A N 0.088 122.895 122.820 -0.021 0.000 1.873 274 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 274 A C 2.085 179.673 177.584 0.007 0.000 1.186 274 A CA 1.731 53.761 52.037 -0.010 0.000 0.616 274 A CB -0.333 18.659 19.000 -0.014 0.000 0.823 274 A HN 0.622 nan 8.150 nan 0.000 0.442 275 E N -0.623 119.597 120.200 0.033 0.000 2.472 275 E HA 0.056 4.405 4.350 -0.000 0.000 0.196 275 E C -0.466 176.155 176.600 0.034 0.000 1.033 275 E CA -0.140 56.285 56.400 0.043 0.000 0.886 275 E CB 0.142 29.889 29.700 0.079 0.000 0.944 275 E HN 0.444 nan 8.360 nan 0.000 0.492 276 N N 2.336 121.054 118.700 0.031 0.000 2.696 276 N HA -0.185 4.555 4.740 -0.000 0.000 0.256 276 N C -1.034 174.494 175.510 0.030 0.000 1.031 276 N CA 1.193 54.252 53.050 0.016 0.000 0.730 276 N CB -1.158 37.324 38.487 -0.009 0.000 0.894 276 N HN 0.516 nan 8.380 nan 0.000 0.544 277 Q N -1.159 118.681 119.800 0.065 0.000 2.345 277 Q HA 0.658 4.998 4.340 -0.000 0.000 0.275 277 Q C -3.200 172.824 176.000 0.040 0.000 1.063 277 Q CA -1.662 54.154 55.803 0.022 0.000 0.819 277 Q CB 3.375 32.095 28.738 -0.030 0.000 1.356 277 Q HN -0.083 nan 8.270 nan 0.000 0.418 278 P HA 0.285 nan 4.420 nan 0.000 0.277 278 P C -1.249 175.933 177.300 -0.197 0.000 1.240 278 P CA -0.114 62.947 63.100 -0.066 0.000 0.798 278 P CB 0.499 32.186 31.700 -0.022 0.000 0.979 279 F N 0.569 120.453 119.950 -0.110 0.000 2.565 279 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 279 F C -0.176 175.597 175.800 -0.045 0.000 1.091 279 F CA -0.915 57.039 58.000 -0.076 0.000 0.915 279 F CB 1.929 40.876 39.000 -0.090 0.000 1.208 279 F HN 0.063 nan 8.300 nan 0.000 0.453 280 L N 4.629 125.902 121.223 0.084 0.000 2.356 280 L HA 0.711 5.051 4.340 -0.000 0.000 0.277 280 L C -1.375 175.483 176.870 -0.020 0.000 0.996 280 L CA -0.391 54.467 54.840 0.029 0.000 0.822 280 L CB 1.154 43.150 42.059 -0.105 0.000 1.256 280 L HN 0.482 nan 8.230 nan 0.000 0.413 281 I N 4.448 124.947 120.570 -0.118 0.000 2.418 281 I HA 0.390 4.559 4.170 -0.000 0.000 0.287 281 I C -0.506 175.342 176.117 -0.447 0.000 1.008 281 I CA -0.472 60.659 61.300 -0.283 0.000 1.104 281 I CB 1.886 39.626 38.000 -0.433 0.000 1.264 281 I HN 0.634 nan 8.210 nan 0.000 0.438 282 E N 5.979 126.003 120.200 -0.294 0.000 2.113 282 E HA 0.616 4.966 4.350 -0.000 0.000 0.273 282 E C -0.894 175.557 176.600 -0.249 0.000 0.924 282 E CA -0.689 55.557 56.400 -0.258 0.000 0.764 282 E CB 1.357 30.988 29.700 -0.115 0.000 1.104 282 E HN 0.714 nan 8.360 nan 0.000 0.406 283 A N 6.438 129.081 122.820 -0.295 0.000 2.252 283 A HA 0.402 4.721 4.320 -0.000 0.000 0.309 283 A C -0.223 177.362 177.584 0.002 0.000 1.285 283 A CA -0.730 51.236 52.037 -0.118 0.000 0.900 283 A CB 0.405 19.401 19.000 -0.005 0.000 1.157 283 A HN 0.635 nan 8.150 nan 0.000 0.536 284 M N 3.397 123.012 119.600 0.025 0.000 2.162 284 M HA 0.354 4.834 4.480 -0.000 0.000 0.356 284 M C 0.640 176.987 176.300 0.079 0.000 1.303 284 M CA 0.258 55.593 55.300 0.058 0.000 1.116 284 M CB -0.048 32.587 32.600 0.057 0.000 1.632 284 M HN 0.912 nan 8.290 nan 0.000 0.469 285 T N -0.152 114.465 114.554 0.105 0.000 2.572 285 T HA 0.682 5.032 4.350 -0.000 0.000 0.274 285 T C -1.619 173.209 174.700 0.214 0.000 0.949 285 T CA -0.683 61.492 62.100 0.124 0.000 1.126 285 T CB 1.818 70.741 68.868 0.092 0.000 1.478 285 T HN 0.558 nan 8.240 nan 0.000 0.492 286 Y N -0.011 120.326 120.300 0.062 0.000 2.479 286 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 286 Y C -0.451 175.514 175.900 0.108 0.000 1.055 286 Y CA -0.951 57.212 58.100 0.105 0.000 1.023 286 Y CB 1.840 40.354 38.460 0.090 0.000 1.287 286 Y HN 0.797 nan 8.280 nan 0.000 0.447 287 R N 6.852 127.133 120.500 -0.365 0.000 2.325 287 R HA 0.274 4.614 4.340 -0.000 0.000 0.323 287 R C 0.402 176.648 176.300 -0.090 0.000 1.177 287 R CA 0.270 56.287 56.100 -0.140 0.000 1.018 287 R CB -0.078 30.183 30.300 -0.065 0.000 1.070 287 R HN 0.996 nan 8.270 nan 0.000 0.495 288 I N 2.145 122.813 120.570 0.163 0.000 2.315 288 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 288 I C 1.556 177.746 176.117 0.123 0.000 1.117 288 I CA 1.049 62.499 61.300 0.250 0.000 1.404 288 I CB -0.159 37.989 38.000 0.247 0.000 1.071 288 I HN 0.600 nan 8.210 nan 0.000 0.419 289 G N -0.688 108.194 108.800 0.136 0.000 2.532 289 G HA2 0.217 4.177 3.960 -0.000 0.000 0.291 289 G HA3 0.217 4.177 3.960 -0.000 0.000 0.291 289 G C -0.356 174.490 174.900 -0.091 0.000 1.349 289 G CA -0.436 44.681 45.100 0.028 0.000 1.038 289 G HN 0.102 nan 8.290 nan 0.000 0.518 290 H N -1.178 117.905 119.070 0.022 0.000 2.679 290 H HA 0.060 4.616 4.556 -0.000 0.000 0.369 290 H C 1.274 176.651 175.328 0.083 0.000 1.178 290 H CA 0.488 56.575 56.048 0.064 0.000 1.419 290 H CB 1.099 30.922 29.762 0.103 0.000 1.458 290 H HN 0.779 nan 8.280 nan 0.000 0.605 291 H N 1.176 120.379 119.070 0.221 0.000 2.387 291 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 291 H C 0.269 175.644 175.328 0.079 0.000 1.099 291 H CA 1.506 57.644 56.048 0.150 0.000 1.315 291 H CB 0.470 30.333 29.762 0.168 0.000 1.380 291 H HN 0.562 nan 8.280 nan 0.000 0.513 292 S N -3.036 112.684 115.700 0.034 0.000 2.683 292 S HA 0.122 4.592 4.470 -0.000 0.000 0.269 292 S C 0.997 175.645 174.600 0.080 0.000 1.165 292 S CA -0.220 57.913 58.200 -0.111 0.000 0.840 292 S CB 0.608 63.738 63.200 -0.116 0.000 1.169 292 S HN 0.328 nan 8.310 nan 0.000 0.490 293 T N -0.686 113.832 114.554 -0.060 0.000 3.072 293 T HA 0.094 4.444 4.350 -0.000 0.000 0.266 293 T C 1.340 176.064 174.700 0.040 0.000 1.127 293 T CA 1.287 63.379 62.100 -0.013 0.000 1.107 293 T CB -0.613 68.145 68.868 -0.184 0.000 0.910 293 T HN 0.470 nan 8.240 nan 0.000 0.513 294 S N 1.121 116.901 115.700 0.133 0.000 2.575 294 S HA 0.200 4.670 4.470 -0.000 0.000 0.215 294 S C 0.131 174.807 174.600 0.126 0.000 0.966 294 S CA -0.285 58.006 58.200 0.152 0.000 0.911 294 S CB -0.092 63.250 63.200 0.237 0.000 0.780 294 S HN 0.688 nan 8.310 nan 0.000 0.514 295 D N 1.140 121.619 120.400 0.131 0.000 2.350 295 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 295 D C -1.520 174.736 176.300 -0.073 0.000 1.036 295 D CA -0.539 53.536 54.000 0.125 0.000 0.848 295 D CB 1.346 42.318 40.800 0.287 0.000 1.307 295 D HN -0.179 nan 8.370 nan 0.000 0.469 296 D N 1.590 121.943 120.400 -0.079 0.000 2.462 296 D HA 0.112 4.752 4.640 -0.000 0.000 0.249 296 D C 0.753 176.982 176.300 -0.119 0.000 1.117 296 D CA -0.422 53.428 54.000 -0.251 0.000 0.900 296 D CB 0.746 41.462 40.800 -0.140 0.000 1.039 296 D HN 0.269 nan 8.370 nan 0.000 0.516 297 S N 1.493 117.201 115.700 0.012 0.000 2.440 297 S HA -0.235 4.235 4.470 -0.000 0.000 0.238 297 S C 1.826 176.010 174.600 -0.693 0.000 1.010 297 S CA 1.254 59.178 58.200 -0.460 0.000 0.972 297 S CB -0.460 62.657 63.200 -0.138 0.000 0.774 297 S HN 0.396 nan 8.310 nan 0.000 0.501 298 S N 2.068 117.617 115.700 -0.252 0.000 2.474 298 S HA 0.176 4.646 4.470 -0.000 0.000 0.235 298 S C 1.906 176.391 174.600 -0.192 0.000 0.997 298 S CA 0.561 58.648 58.200 -0.188 0.000 0.949 298 S CB -0.726 62.441 63.200 -0.054 0.000 0.766 298 S HN 0.785 nan 8.310 nan 0.000 0.517 299 A N 0.673 123.373 122.820 -0.200 0.000 2.121 299 A HA 0.255 4.575 4.320 -0.000 0.000 0.218 299 A C 0.821 178.431 177.584 0.043 0.000 1.154 299 A CA 0.693 52.705 52.037 -0.042 0.000 0.679 299 A CB -0.625 18.407 19.000 0.054 0.000 0.795 299 A HN 0.911 nan 8.150 nan 0.000 0.458 314 H N 3.469 122.552 119.070 0.022 0.000 2.538 314 H HA 0.397 4.953 4.556 -0.000 0.000 0.353 314 H C -1.929 173.401 175.328 0.004 0.000 1.109 314 H CA -1.819 54.237 56.048 0.014 0.000 1.192 314 H CB 2.682 32.445 29.762 0.001 0.000 1.555 314 H HN 0.055 nan 8.280 nan 0.000 0.518 315 P HA -0.103 nan 4.420 nan 0.000 0.218 315 P C 1.585 178.963 177.300 0.131 0.000 1.149 315 P CA 0.978 64.072 63.100 -0.009 0.000 0.817 315 P CB 0.772 32.400 31.700 -0.121 0.000 0.785 316 I N -0.073 120.729 120.570 0.386 0.000 2.233 316 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 316 I C 2.457 178.669 176.117 0.157 0.000 1.093 316 I CA 1.417 62.841 61.300 0.207 0.000 1.380 316 I CB -0.734 37.308 38.000 0.070 0.000 1.067 316 I HN -0.063 nan 8.210 nan 0.000 0.413 317 S N 0.359 116.114 115.700 0.092 0.000 2.382 317 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 317 S C 2.051 176.570 174.600 -0.135 0.000 1.027 317 S CA 1.171 59.326 58.200 -0.075 0.000 0.991 317 S CB -0.373 62.815 63.200 -0.020 0.000 0.823 317 S HN 0.350 nan 8.310 nan 0.000 0.469 318 R N 0.494 121.027 120.500 0.055 0.000 2.073 318 R HA -0.049 4.290 4.340 -0.000 0.000 0.234 318 R C 2.286 178.620 176.300 0.057 0.000 1.134 318 R CA 1.183 57.347 56.100 0.107 0.000 0.952 318 R CB -0.394 29.948 30.300 0.070 0.000 0.850 318 R HN 0.321 nan 8.270 nan 0.000 0.433 319 L N 1.151 122.378 121.223 0.007 0.000 2.093 319 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 319 L C 2.402 179.254 176.870 -0.031 0.000 1.085 319 L CA 1.621 56.453 54.840 -0.013 0.000 0.755 319 L CB -0.522 41.529 42.059 -0.013 0.000 0.904 319 L HN 0.093 nan 8.230 nan 0.000 0.435 320 R N -1.444 118.994 120.500 -0.102 0.000 2.091 320 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 320 R C 2.249 178.458 176.300 -0.152 0.000 1.136 320 R CA 2.011 57.932 56.100 -0.297 0.000 0.959 320 R CB -0.386 29.802 30.300 -0.186 0.000 0.856 320 R HN 0.562 nan 8.270 nan 0.000 0.437 321 H N -1.913 117.175 119.070 0.029 0.000 2.387 321 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 321 H C 1.686 177.027 175.328 0.021 0.000 1.090 321 H CA 1.632 57.698 56.048 0.029 0.000 1.332 321 H CB -0.149 29.638 29.762 0.042 0.000 1.386 321 H HN 0.298 nan 8.280 nan 0.000 0.516 322 Y N 1.408 121.737 120.300 0.049 0.000 2.145 322 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 322 Y C 2.058 177.911 175.900 -0.079 0.000 1.145 322 Y CA 1.265 59.367 58.100 0.003 0.000 1.148 322 Y CB -0.439 38.058 38.460 0.062 0.000 0.981 322 Y HN 0.066 nan 8.280 nan 0.000 0.507 323 L N -0.380 120.802 121.223 -0.068 0.000 2.012 323 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 323 L C 2.503 179.304 176.870 -0.115 0.000 1.073 323 L CA 1.609 56.390 54.840 -0.099 0.000 0.748 323 L CB -0.820 41.182 42.059 -0.095 0.000 0.891 323 L HN 0.308 nan 8.230 nan 0.000 0.431 324 L N -0.347 120.853 121.223 -0.038 0.000 2.042 324 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 324 L C 2.909 179.711 176.870 -0.113 0.000 1.076 324 L CA 1.605 56.444 54.840 -0.003 0.000 0.749 324 L CB -0.758 41.337 42.059 0.061 0.000 0.893 324 L HN 0.418 nan 8.230 nan 0.000 0.432 325 S N -0.845 114.738 115.700 -0.194 0.000 2.419 325 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 325 S C 1.841 176.204 174.600 -0.394 0.000 1.019 325 S CA 0.922 58.970 58.200 -0.253 0.000 0.982 325 S CB -0.217 62.837 63.200 -0.242 0.000 0.789 325 S HN 0.435 nan 8.310 nan 0.000 0.490 326 Q N 0.488 119.900 119.800 -0.646 0.000 2.392 326 Q HA 0.271 4.611 4.340 -0.000 0.000 0.203 326 Q C 1.480 177.181 176.000 -0.498 0.000 0.917 326 Q CA 0.700 55.980 55.803 -0.871 0.000 0.939 326 Q CB -0.028 27.515 28.738 -1.992 0.000 1.063 326 Q HN 0.832 nan 8.270 nan 0.000 0.516 327 G N 0.255 108.920 108.800 -0.225 0.000 2.137 327 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.237 327 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.237 327 G C 0.076 175.128 174.900 0.253 0.000 1.002 327 G CA 0.217 45.329 45.100 0.020 0.000 0.702 327 G HN 0.285 nan 8.290 nan 0.000 0.515 328 W N -0.703 120.603 121.300 0.011 0.000 3.278 328 W HA 0.559 5.219 4.660 -0.000 0.000 0.308 328 W C 1.079 177.738 176.519 0.232 0.000 1.253 328 W CA -0.964 56.426 57.345 0.074 0.000 1.759 328 W CB -0.294 29.187 29.460 0.035 0.000 1.093 328 W HN 0.369 nan 8.180 nan 0.000 0.648 329 W N 1.313 122.667 121.300 0.090 0.000 3.005 329 W HA 0.300 4.959 4.660 -0.000 0.000 0.343 329 W C -1.590 174.926 176.519 -0.004 0.000 1.243 329 W CA -0.650 56.697 57.345 0.003 0.000 1.186 329 W CB 1.604 31.004 29.460 -0.100 0.000 1.453 329 W HN -0.128 nan 8.180 nan 0.000 0.575 330 D N -0.661 119.568 120.400 -0.286 0.000 2.665 330 D HA 0.099 4.739 4.640 -0.000 0.000 0.287 330 D C 0.231 176.368 176.300 -0.271 0.000 1.266 330 D CA -0.537 53.356 54.000 -0.179 0.000 0.830 330 D CB 0.971 41.691 40.800 -0.133 0.000 1.356 330 D HN 0.370 nan 8.370 nan 0.000 0.437 331 E N -0.786 119.347 120.200 -0.113 0.000 2.160 331 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 331 E C 1.004 177.531 176.600 -0.121 0.000 0.991 331 E CA 1.158 57.515 56.400 -0.072 0.000 0.810 331 E CB 0.223 29.910 29.700 -0.023 0.000 0.742 331 E HN 0.396 nan 8.360 nan 0.000 0.466 332 E N 0.423 120.527 120.200 -0.161 0.000 2.072 332 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 332 E C 2.077 178.540 176.600 -0.229 0.000 0.982 332 E CA 0.865 57.174 56.400 -0.151 0.000 0.803 332 E CB -0.212 29.415 29.700 -0.122 0.000 0.755 332 E HN 0.410 nan 8.360 nan 0.000 0.453 333 Q N 0.303 119.832 119.800 -0.452 0.000 2.119 333 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 333 Q C 2.098 177.730 176.000 -0.613 0.000 0.972 333 Q CA 1.371 56.745 55.803 -0.714 0.000 0.847 333 Q CB -0.062 27.873 28.738 -1.338 0.000 0.903 333 Q HN 0.136 nan 8.270 nan 0.000 0.433 334 E N 1.493 121.391 120.200 -0.504 0.000 2.038 334 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 334 E C 1.613 178.350 176.600 0.229 0.000 1.000 334 E CA 1.534 58.068 56.400 0.222 0.000 0.803 334 E CB 0.082 29.959 29.700 0.294 0.000 0.750 334 E HN 0.136 nan 8.360 nan 0.000 0.448 335 K N -0.245 120.194 120.400 0.066 0.000 2.032 335 K HA -0.122 4.197 4.320 -0.000 0.000 0.209 335 K C 2.197 178.836 176.600 0.065 0.000 1.048 335 K CA 1.234 57.554 56.287 0.054 0.000 0.927 335 K CB -0.293 32.211 32.500 0.006 0.000 0.712 335 K HN 0.236 nan 8.250 nan 0.000 0.441 336 A N 1.152 124.005 122.820 0.055 0.000 1.933 336 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 336 A C 1.911 179.615 177.584 0.199 0.000 1.175 336 A CA 1.117 53.205 52.037 0.084 0.000 0.628 336 A CB -0.891 18.137 19.000 0.046 0.000 0.814 336 A HN 0.660 nan 8.150 nan 0.000 0.444 337 W N 0.530 121.892 121.300 0.104 0.000 2.418 337 W HA -0.126 4.534 4.660 -0.000 0.000 0.292 337 W C 2.292 178.897 176.519 0.142 0.000 1.213 337 W CA 1.285 58.751 57.345 0.201 0.000 1.283 337 W CB -0.184 29.557 29.460 0.469 0.000 1.119 337 W HN 0.374 nan 8.180 nan 0.000 0.542 338 R N 1.071 121.592 120.500 0.036 0.000 2.091 338 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 338 R C 2.288 178.480 176.300 -0.181 0.000 1.136 338 R CA 1.968 57.991 56.100 -0.127 0.000 0.959 338 R CB -0.237 30.065 30.300 0.004 0.000 0.856 338 R HN 0.103 nan 8.270 nan 0.000 0.437 339 K N -0.137 120.207 120.400 -0.092 0.000 2.025 339 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 339 K C 2.251 178.778 176.600 -0.122 0.000 1.049 339 K CA 1.431 57.667 56.287 -0.085 0.000 0.933 339 K CB -0.150 32.332 32.500 -0.030 0.000 0.714 339 K HN 0.242 nan 8.250 nan 0.000 0.438 340 Q N 0.629 120.360 119.800 -0.114 0.000 2.084 340 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 340 Q C 2.034 177.857 176.000 -0.295 0.000 0.978 340 Q CA 1.615 57.349 55.803 -0.114 0.000 0.844 340 Q CB 0.105 28.878 28.738 0.058 0.000 0.898 340 Q HN 0.189 nan 8.270 nan 0.000 0.426 341 S N 0.442 115.758 115.700 -0.640 0.000 2.356 341 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 341 S C 1.807 176.193 174.600 -0.357 0.000 1.032 341 S CA 1.307 59.078 58.200 -0.715 0.000 1.005 341 S CB -0.310 62.258 63.200 -1.054 0.000 0.867 341 S HN 0.375 nan 8.310 nan 0.000 0.449 342 R N 1.192 121.518 120.500 -0.291 0.000 2.083 342 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 342 R C 2.437 178.654 176.300 -0.138 0.000 1.137 342 R CA 1.311 57.297 56.100 -0.190 0.000 0.951 342 R CB -0.146 30.060 30.300 -0.157 0.000 0.851 342 R HN 0.308 nan 8.270 nan 0.000 0.434 343 R N 0.355 120.784 120.500 -0.119 0.000 2.081 343 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 343 R C 2.396 178.664 176.300 -0.054 0.000 1.131 343 R CA 1.851 57.909 56.100 -0.070 0.000 0.960 343 R CB -0.163 30.107 30.300 -0.050 0.000 0.856 343 R HN 0.242 nan 8.270 nan 0.000 0.436 344 K N 0.155 120.511 120.400 -0.072 0.000 2.026 344 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 344 K C 2.110 178.697 176.600 -0.022 0.000 1.048 344 K CA 1.435 57.699 56.287 -0.038 0.000 0.929 344 K CB -0.152 32.322 32.500 -0.042 0.000 0.713 344 K HN -0.024 nan 8.250 nan 0.000 0.439 345 V N 1.379 121.261 119.914 -0.053 0.000 2.295 345 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 345 V C 2.314 178.420 176.094 0.021 0.000 1.049 345 V CA 1.500 63.785 62.300 -0.024 0.000 1.024 345 V CB -0.361 31.413 31.823 -0.081 0.000 0.648 345 V HN 0.358 nan 8.190 nan 0.000 0.447 346 M N -0.432 119.156 119.600 -0.020 0.000 2.159 346 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 346 M C 2.164 178.528 176.300 0.106 0.000 1.063 346 M CA 1.610 56.927 55.300 0.028 0.000 1.110 346 M CB -1.184 31.398 32.600 -0.030 0.000 1.374 346 M HN 0.533 nan 8.290 nan 0.000 0.411 347 E N 0.214 120.444 120.200 0.050 0.000 2.051 347 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 347 E C 1.989 178.616 176.600 0.045 0.000 0.991 347 E CA 1.469 57.892 56.400 0.038 0.000 0.799 347 E CB 0.095 29.805 29.700 0.015 0.000 0.748 347 E HN 0.429 nan 8.360 nan 0.000 0.449 348 A N 0.553 123.409 122.820 0.060 0.000 1.898 348 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 348 A C 2.011 179.641 177.584 0.078 0.000 1.181 348 A CA 1.255 53.326 52.037 0.056 0.000 0.620 348 A CB -0.903 18.140 19.000 0.072 0.000 0.819 348 A HN 0.514 nan 8.150 nan 0.000 0.442 349 F N 1.044 120.980 119.950 -0.024 0.000 2.069 349 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 349 F C 2.213 177.946 175.800 -0.112 0.000 1.113 349 F CA 2.415 60.401 58.000 -0.023 0.000 1.214 349 F CB -0.347 38.655 39.000 0.004 0.000 0.978 349 F HN 0.360 nan 8.300 nan 0.000 0.474 350 E N -0.326 119.904 120.200 0.051 0.000 2.077 350 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 350 E C 2.232 178.714 176.600 -0.197 0.000 0.989 350 E CA 1.371 57.715 56.400 -0.094 0.000 0.800 350 E CB -0.387 29.337 29.700 0.040 0.000 0.746 350 E HN 0.602 nan 8.360 nan 0.000 0.452 351 Q N 0.569 120.287 119.800 -0.137 0.000 2.050 351 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 351 Q C 2.217 178.075 176.000 -0.235 0.000 0.980 351 Q CA 1.488 57.205 55.803 -0.142 0.000 0.840 351 Q CB -0.149 28.538 28.738 -0.085 0.000 0.898 351 Q HN 0.259 nan 8.270 nan 0.000 0.424 352 A N 1.096 123.733 122.820 -0.305 0.000 1.908 352 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 352 A C 1.829 178.960 177.584 -0.756 0.000 1.181 352 A CA 1.719 53.495 52.037 -0.435 0.000 0.627 352 A CB -0.584 18.197 19.000 -0.365 0.000 0.818 352 A HN 0.524 nan 8.150 nan 0.000 0.445 353 E N -0.581 119.027 120.200 -0.987 0.000 2.150 353 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 353 E C 2.189 178.513 176.600 -0.460 0.000 0.985 353 E CA 1.035 56.873 56.400 -0.936 0.000 0.814 353 E CB -0.154 29.080 29.700 -0.777 0.000 0.752 353 E HN 0.589 nan 8.360 nan 0.000 0.466 354 R N 0.934 121.234 120.500 -0.333 0.000 2.193 354 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 354 R C 0.677 176.885 176.300 -0.153 0.000 1.055 354 R CA 0.345 56.329 56.100 -0.193 0.000 0.995 354 R CB 0.099 30.314 30.300 -0.142 0.000 0.893 354 R HN -0.055 nan 8.270 nan 0.000 0.459 355 K N 2.106 122.399 120.400 -0.179 0.000 2.382 355 K HA 0.097 4.417 4.320 -0.000 0.000 0.275 355 K C -2.158 174.370 176.600 -0.119 0.000 1.009 355 K CA -1.499 54.712 56.287 -0.127 0.000 0.970 355 K CB 0.376 32.802 32.500 -0.123 0.000 0.934 355 K HN -0.075 nan 8.250 nan 0.000 0.479 356 P HA 0.058 nan 4.420 nan 0.000 0.274 356 P C -0.775 176.438 177.300 -0.145 0.000 1.256 356 P CA -0.321 62.724 63.100 -0.092 0.000 0.795 356 P CB 0.619 32.299 31.700 -0.033 0.000 1.038 357 K N 0.556 120.782 120.400 -0.291 0.000 2.102 357 K HA 0.414 4.734 4.320 -0.000 0.000 0.244 357 K C -2.136 174.401 176.600 -0.106 0.000 1.021 357 K CA -2.043 54.033 56.287 -0.352 0.000 0.913 357 K CB -1.053 30.850 32.500 -0.995 0.000 1.062 357 K HN 0.316 nan 8.250 nan 0.000 0.485 358 P HA 0.047 nan 4.420 nan 0.000 0.274 358 P C -0.249 177.199 177.300 0.246 0.000 1.256 358 P CA -0.524 62.648 63.100 0.121 0.000 0.795 358 P CB 0.357 32.124 31.700 0.112 0.000 1.038 359 N N 1.614 120.424 118.700 0.184 0.000 2.447 359 N HA -0.016 4.724 4.740 -0.000 0.000 0.263 359 N C -1.534 174.089 175.510 0.189 0.000 1.226 359 N CA -1.053 52.109 53.050 0.186 0.000 0.906 359 N CB -0.023 38.538 38.487 0.123 0.000 1.060 359 N HN 0.159 nan 8.380 nan 0.000 0.468 360 P HA -0.090 nan 4.420 nan 0.000 0.220 360 P C 0.719 178.096 177.300 0.130 0.000 1.144 360 P CA 0.880 64.020 63.100 0.067 0.000 0.800 360 P CB 0.297 31.960 31.700 -0.061 0.000 0.772 361 N N -0.708 118.094 118.700 0.170 0.000 2.289 361 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 361 N C 1.473 177.144 175.510 0.269 0.000 1.016 361 N CA 0.846 54.048 53.050 0.254 0.000 0.872 361 N CB -0.649 37.926 38.487 0.147 0.000 0.973 361 N HN 0.247 nan 8.380 nan 0.000 0.433 362 L N 0.946 122.267 121.223 0.163 0.000 2.549 362 L HA -0.033 4.307 4.340 -0.000 0.000 0.229 362 L C 2.143 179.054 176.870 0.069 0.000 1.158 362 L CA 0.212 55.125 54.840 0.122 0.000 0.842 362 L CB -0.329 41.792 42.059 0.102 0.000 0.952 362 L HN 0.221 nan 8.230 nan 0.000 0.452 363 L N -1.207 120.015 121.223 -0.001 0.000 2.275 363 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 363 L C 1.850 178.538 176.870 -0.303 0.000 1.119 363 L CA 1.413 56.126 54.840 -0.212 0.000 0.790 363 L CB -0.076 41.733 42.059 -0.416 0.000 0.919 363 L HN 0.117 nan 8.230 nan 0.000 0.443 364 F N -0.027 119.938 119.950 0.024 0.000 2.714 364 F HA 0.144 4.671 4.527 -0.000 0.000 0.294 364 F C 1.757 177.582 175.800 0.042 0.000 1.120 364 F CA 0.050 58.068 58.000 0.030 0.000 1.398 364 F CB -0.126 38.890 39.000 0.027 0.000 1.120 364 F HN 0.097 nan 8.300 nan 0.000 0.589 365 S N -0.560 115.263 115.700 0.205 0.000 2.632 365 S HA 0.247 4.717 4.470 -0.000 0.000 0.271 365 S C 0.272 174.929 174.600 0.096 0.000 1.260 365 S CA -0.472 57.815 58.200 0.144 0.000 1.010 365 S CB 1.192 64.463 63.200 0.119 0.000 0.965 365 S HN 0.339 nan 8.310 nan 0.000 0.534 366 D N -0.773 119.680 120.400 0.089 0.000 3.028 366 D HA -0.140 4.500 4.640 -0.000 0.000 0.207 366 D C 0.940 177.252 176.300 0.019 0.000 1.100 366 D CA 0.961 54.995 54.000 0.056 0.000 0.995 366 D CB -1.939 38.886 40.800 0.041 0.000 1.108 366 D HN 0.337 nan 8.370 nan 0.000 0.421 367 V N -0.855 119.076 119.914 0.028 0.000 2.307 367 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 367 V C 1.153 177.084 176.094 -0.273 0.000 1.045 367 V CA 1.722 63.970 62.300 -0.088 0.000 1.024 367 V CB -0.247 31.575 31.823 -0.002 0.000 0.651 367 V HN 0.224 nan 8.190 nan 0.000 0.449 368 Y N -1.539 118.787 120.300 0.043 0.000 2.621 368 Y HA 0.327 4.877 4.550 -0.000 0.000 0.334 368 Y C 1.324 177.247 175.900 0.037 0.000 1.074 368 Y CA -0.573 57.549 58.100 0.037 0.000 1.149 368 Y CB 1.215 39.695 38.460 0.034 0.000 1.302 368 Y HN -0.171 nan 8.280 nan 0.000 0.501 369 Q N 0.544 120.461 119.800 0.194 0.000 2.002 369 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 369 Q C 0.431 176.501 176.000 0.116 0.000 0.988 369 Q CA 1.536 57.410 55.803 0.119 0.000 0.843 369 Q CB 0.120 28.913 28.738 0.092 0.000 0.908 369 Q HN 0.764 nan 8.270 nan 0.000 0.420 370 E N -0.269 120.001 120.200 0.117 0.000 2.359 370 E HA 0.226 4.576 4.350 -0.000 0.000 0.255 370 E C -0.912 175.754 176.600 0.110 0.000 1.191 370 E CA -0.469 55.980 56.400 0.082 0.000 0.952 370 E CB 0.850 30.576 29.700 0.044 0.000 1.152 370 E HN 0.193 nan 8.360 nan 0.000 0.496 371 M N 2.678 122.322 119.600 0.073 0.000 2.088 371 M HA 0.345 4.824 4.480 -0.000 0.000 0.346 371 M C -2.366 173.944 176.300 0.017 0.000 1.111 371 M CA -2.151 53.197 55.300 0.079 0.000 1.017 371 M CB 1.454 34.095 32.600 0.068 0.000 1.568 371 M HN 0.229 nan 8.290 nan 0.000 0.445 372 P HA 0.074 nan 4.420 nan 0.000 0.269 372 P C -0.198 177.078 177.300 -0.041 0.000 1.209 372 P CA 0.076 63.126 63.100 -0.084 0.000 0.776 372 P CB 0.667 32.268 31.700 -0.165 0.000 0.876 373 A N 2.504 125.295 122.820 -0.048 0.000 1.908 373 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 373 A C 1.946 179.510 177.584 -0.034 0.000 1.181 373 A CA 1.516 53.530 52.037 -0.038 0.000 0.627 373 A CB -1.050 17.928 19.000 -0.036 0.000 0.818 373 A HN 0.524 nan 8.150 nan 0.000 0.445 374 Q N -1.213 118.570 119.800 -0.029 0.000 2.224 374 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 374 Q C 1.984 177.985 176.000 0.001 0.000 0.970 374 Q CA 1.034 56.828 55.803 -0.014 0.000 0.865 374 Q CB -0.396 28.338 28.738 -0.006 0.000 0.922 374 Q HN 0.582 nan 8.270 nan 0.000 0.445 375 L N 0.462 121.697 121.223 0.019 0.000 2.131 375 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 375 L C 2.397 179.239 176.870 -0.047 0.000 1.087 375 L CA 1.516 56.395 54.840 0.065 0.000 0.767 375 L CB -0.365 41.782 42.059 0.147 0.000 0.917 375 L HN 0.001 nan 8.230 nan 0.000 0.441 376 R N -0.340 120.118 120.500 -0.069 0.000 2.120 376 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 376 R C 2.361 178.554 176.300 -0.178 0.000 1.123 376 R CA 1.585 57.601 56.100 -0.141 0.000 0.975 376 R CB -0.161 30.088 30.300 -0.085 0.000 0.866 376 R HN 0.359 nan 8.270 nan 0.000 0.446 377 K N 0.262 120.595 120.400 -0.112 0.000 2.097 377 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 377 K C 1.854 178.381 176.600 -0.123 0.000 1.049 377 K CA 1.758 57.989 56.287 -0.094 0.000 0.933 377 K CB 0.048 32.519 32.500 -0.050 0.000 0.717 377 K HN 0.292 nan 8.250 nan 0.000 0.442 378 Q N 0.170 119.891 119.800 -0.131 0.000 2.123 378 Q HA -0.182 4.158 4.340 -0.000 0.000 0.199 378 Q C 2.227 177.979 176.000 -0.413 0.000 0.966 378 Q CA 1.465 57.205 55.803 -0.106 0.000 0.845 378 Q CB 0.009 28.810 28.738 0.105 0.000 0.907 378 Q HN 0.461 nan 8.270 nan 0.000 0.439 379 Q N 1.106 120.367 119.800 -0.898 0.000 2.084 379 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 379 Q C 1.492 177.187 176.000 -0.507 0.000 0.978 379 Q CA 1.423 56.419 55.803 -1.346 0.000 0.844 379 Q CB 0.144 28.206 28.738 -1.128 0.000 0.898 379 Q HN 0.406 nan 8.270 nan 0.000 0.426 380 E N -0.160 119.857 120.200 -0.305 0.000 2.106 380 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 380 E C 2.039 178.584 176.600 -0.090 0.000 0.984 380 E CA 1.027 57.336 56.400 -0.152 0.000 0.806 380 E CB -0.081 29.554 29.700 -0.109 0.000 0.750 380 E HN 0.228 nan 8.360 nan 0.000 0.458 381 S N 0.764 116.411 115.700 -0.087 0.000 2.356 381 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 381 S C 1.977 176.592 174.600 0.024 0.000 1.032 381 S CA 0.928 59.117 58.200 -0.018 0.000 1.005 381 S CB -0.145 63.047 63.200 -0.014 0.000 0.867 381 S HN 0.206 nan 8.310 nan 0.000 0.449 382 L N 1.859 123.087 121.223 0.009 0.000 2.046 382 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 382 L C 2.511 179.409 176.870 0.047 0.000 1.077 382 L CA 2.107 56.985 54.840 0.063 0.000 0.747 382 L CB -1.308 40.846 42.059 0.157 0.000 0.896 382 L HN 0.332 nan 8.230 nan 0.000 0.432 383 A N -0.265 122.553 122.820 -0.002 0.000 1.865 383 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 383 A C 2.450 180.040 177.584 0.010 0.000 1.191 383 A CA 2.087 54.119 52.037 -0.008 0.000 0.623 383 A CB -0.645 18.336 19.000 -0.033 0.000 0.826 383 A HN 0.509 nan 8.150 nan 0.000 0.444 384 R N -1.939 118.576 120.500 0.024 0.000 2.081 384 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 384 R C 2.266 178.618 176.300 0.086 0.000 1.131 384 R CA 1.697 57.821 56.100 0.041 0.000 0.960 384 R CB -0.548 29.779 30.300 0.046 0.000 0.856 384 R HN 0.827 nan 8.270 nan 0.000 0.436 385 H N 0.894 119.992 119.070 0.045 0.000 2.321 385 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 385 H C 1.900 177.301 175.328 0.123 0.000 1.087 385 H CA 1.696 57.819 56.048 0.125 0.000 1.319 385 H CB -0.180 29.603 29.762 0.035 0.000 1.379 385 H HN 0.056 nan 8.280 nan 0.000 0.501 386 L N 0.005 121.217 121.223 -0.020 0.000 2.201 386 L HA -0.170 4.169 4.340 -0.000 0.000 0.212 386 L C 2.410 179.241 176.870 -0.065 0.000 1.105 386 L CA 0.765 55.545 54.840 -0.101 0.000 0.775 386 L CB -0.363 41.632 42.059 -0.106 0.000 0.913 386 L HN 0.370 nan 8.230 nan 0.000 0.440 387 Q N -0.474 119.295 119.800 -0.051 0.000 2.124 387 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 387 Q C 2.179 178.113 176.000 -0.111 0.000 0.977 387 Q CA 1.855 57.622 55.803 -0.060 0.000 0.850 387 Q CB -0.526 28.186 28.738 -0.044 0.000 0.901 387 Q HN 0.462 nan 8.270 nan 0.000 0.429 388 T N -0.804 113.647 114.554 -0.172 0.000 3.010 388 T HA 0.017 4.367 4.350 -0.000 0.000 0.252 388 T C 0.662 175.031 174.700 -0.552 0.000 1.047 388 T CA 0.607 62.478 62.100 -0.382 0.000 1.140 388 T CB -0.018 68.549 68.868 -0.503 0.000 0.885 388 T HN 0.242 nan 8.240 nan 0.000 0.464 389 Y N 0.476 120.685 120.300 -0.152 0.000 2.660 389 Y HA 0.446 4.996 4.550 -0.000 0.000 0.254 389 Y C 2.114 178.108 175.900 0.158 0.000 1.176 389 Y CA -1.037 57.068 58.100 0.008 0.000 1.195 389 Y CB -0.177 38.224 38.460 -0.099 0.000 1.190 389 Y HN 0.181 nan 8.280 nan 0.000 0.535 390 G N 1.224 110.102 108.800 0.129 0.000 2.503 390 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.221 390 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.221 390 G C 1.538 176.536 174.900 0.164 0.000 1.131 390 G CA 1.444 46.640 45.100 0.160 0.000 0.756 390 G HN 0.644 nan 8.290 nan 0.000 0.572 391 E N -0.152 120.034 120.200 -0.024 0.000 2.331 391 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 391 E C 1.372 177.849 176.600 -0.205 0.000 1.008 391 E CA 1.012 57.316 56.400 -0.158 0.000 0.843 391 E CB -0.444 29.078 29.700 -0.297 0.000 0.761 391 E HN 0.560 nan 8.360 nan 0.000 0.507 392 H N -0.831 118.293 119.070 0.091 0.000 2.526 392 H HA 0.163 4.719 4.556 -0.000 0.000 0.274 392 H C -0.474 174.597 175.328 -0.427 0.000 0.999 392 H CA 0.281 56.244 56.048 -0.141 0.000 1.157 392 H CB -0.133 29.510 29.762 -0.198 0.000 1.407 392 H HN 0.195 nan 8.280 nan 0.000 0.568 393 Y N 0.623 120.989 120.300 0.110 0.000 2.524 393 Y HA 0.296 4.846 4.550 -0.000 0.000 0.344 393 Y C -1.834 174.101 175.900 0.059 0.000 1.012 393 Y CA -2.999 55.145 58.100 0.073 0.000 1.068 393 Y CB 1.390 39.877 38.460 0.045 0.000 1.249 393 Y HN -0.112 nan 8.280 nan 0.000 0.468 394 P HA 0.129 nan 4.420 nan 0.000 0.228 394 P C 0.480 177.948 177.300 0.281 0.000 1.748 394 P CA 0.363 63.618 63.100 0.259 0.000 0.909 394 P CB -0.252 31.712 31.700 0.440 0.000 1.882 395 L N -0.420 120.906 121.223 0.172 0.000 2.129 395 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 395 L C 1.693 178.656 176.870 0.154 0.000 1.087 395 L CA 1.491 56.420 54.840 0.150 0.000 0.757 395 L CB -0.796 41.314 42.059 0.086 0.000 0.896 395 L HN 0.086 nan 8.230 nan 0.000 0.434 396 D N -0.984 119.437 120.400 0.034 0.000 2.264 396 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 396 D C 1.814 178.078 176.300 -0.061 0.000 0.966 396 D CA 1.155 55.115 54.000 -0.066 0.000 0.864 396 D CB -0.100 40.588 40.800 -0.188 0.000 0.933 396 D HN 0.484 nan 8.370 nan 0.000 0.499 397 H N -2.167 117.015 119.070 0.186 0.000 2.553 397 H HA 0.188 4.744 4.556 -0.000 0.000 0.265 397 H C -0.156 175.121 175.328 -0.085 0.000 0.964 397 H CA -0.311 55.771 56.048 0.058 0.000 1.156 397 H CB 0.369 30.153 29.762 0.038 0.000 1.411 397 H HN -0.018 nan 8.280 nan 0.000 0.558 398 F N 0.610 120.639 119.950 0.132 0.000 2.492 398 F HA 0.163 4.690 4.527 -0.000 0.000 0.327 398 F C 0.356 176.193 175.800 0.062 0.000 1.079 398 F CA -1.550 56.507 58.000 0.095 0.000 0.967 398 F CB 1.058 40.114 39.000 0.094 0.000 1.169 398 F HN -0.066 nan 8.300 nan 0.000 0.472 399 D N 3.057 123.572 120.400 0.192 0.000 2.472 399 D HA 0.086 4.726 4.640 -0.000 0.000 0.237 399 D C -0.027 176.348 176.300 0.124 0.000 1.141 399 D CA 0.746 54.819 54.000 0.120 0.000 0.875 399 D CB 0.482 41.337 40.800 0.091 0.000 1.192 399 D HN 0.335 nan 8.370 nan 0.000 0.450 400 K N 0.000 120.449 120.400 0.081 0.000 2.780 400 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 400 K CA 0.000 56.324 56.287 0.062 0.000 0.838 400 K CB 0.000 32.532 32.500 0.053 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543