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 1w91_1_C DATA FIRST_RESID 4 DATA SEQUENCE VNVPSNGREK FKKNWKFCVG TGRLGLALQK EYLDHLKLVQ EKIGFRYIRG DATA SEQUENCE HGLLSDDVGI YREVEIDGEM KPFYNFTYID RIVDSYLALN IRPFIEFGFM DATA SEQUENCE PKALASGDQT VFYWKGNVTP PKDYNKWRDL IVAVVSHFIE RYGIEEVRTW DATA SEQUENCE LFEVWNEPNL VNFWKDANKQ EYFKLYEVTA RAVKSVDPHL QVGGPAICGG DATA SEQUENCE SDEWITDFLH FCAERRVPVD FVSRHAYTSK APHKKTFEYY YQELEPPEDM DATA SEQUENCE LEQFKTVRAL IRQSPFPHLP LHITEYNTSY SPINPVHDTA LNAAYIARIL DATA SEQUENCE SEGGDYVDSF SYWTFSDVFE EMDVPKALFH GGFGLVALHS IPKPTFHAFT DATA SEQUENCE FFNALGDELL YRDGEMIVTR RKDGSIAAVL WNLVMEKGEG LTKEVQLVIP DATA SEQUENCE VSFSAVFIKR QIVNEQYGNA WRVWKQMGRP RFPSRQAVET LRQVAQPHVM DATA SEQUENCE TEQRRATDGV IHLSIVLSKN EVTLIEIEQV RDETSTYVGL DDGEITSYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.902 176.094 -0.321 0.000 1.182 4 V CA 0.000 62.111 62.300 -0.316 0.000 1.235 4 V CB 0.000 31.569 31.823 -0.424 0.000 1.184 5 N N 3.115 121.635 118.700 -0.299 0.000 2.414 5 N HA 0.388 5.128 4.740 0.000 0.000 0.256 5 N C -0.273 175.049 175.510 -0.313 0.000 1.029 5 N CA -0.266 52.634 53.050 -0.251 0.000 0.948 5 N CB 2.533 40.925 38.487 -0.158 0.000 1.102 5 N HN 0.436 nan 8.380 nan 0.000 0.496 6 V N 4.950 124.690 119.914 -0.290 0.000 2.427 6 V HA 0.144 4.264 4.120 0.000 0.000 0.268 6 V C -1.738 174.274 176.094 -0.138 0.000 1.046 6 V CA -1.370 60.787 62.300 -0.239 0.000 0.970 6 V CB 0.617 32.322 31.823 -0.196 0.000 1.001 6 V HN 0.454 nan 8.190 nan 0.000 0.476 7 P HA 0.007 nan 4.420 nan 0.000 0.268 7 P C 0.679 177.948 177.300 -0.051 0.000 1.189 7 P CA 0.462 63.535 63.100 -0.044 0.000 0.771 7 P CB 0.488 32.191 31.700 0.005 0.000 0.822 8 S N -0.225 115.444 115.700 -0.052 0.000 2.501 8 S HA 0.062 4.532 4.470 0.000 0.000 0.220 8 S C 0.556 175.138 174.600 -0.030 0.000 0.997 8 S CA 0.577 58.743 58.200 -0.058 0.000 0.919 8 S CB -0.274 62.883 63.200 -0.071 0.000 0.778 8 S HN 0.499 nan 8.310 nan 0.000 0.523 9 N N -0.085 118.607 118.700 -0.013 0.000 2.272 9 N HA 0.447 5.187 4.740 0.000 0.000 0.305 9 N C 0.668 176.189 175.510 0.018 0.000 1.103 9 N CA -0.195 52.857 53.050 0.003 0.000 0.791 9 N CB 1.778 40.267 38.487 0.003 0.000 1.356 9 N HN 0.178 nan 8.380 nan 0.000 0.486 10 G N 0.080 108.897 108.800 0.027 0.000 2.599 10 G HA2 -0.028 3.932 3.960 0.000 0.000 0.210 10 G HA3 -0.028 3.932 3.960 0.000 0.000 0.210 10 G C 0.877 175.802 174.900 0.041 0.000 1.177 10 G CA 0.930 46.054 45.100 0.040 0.000 0.835 10 G HN 0.768 nan 8.290 nan 0.000 0.575 11 R N -0.532 119.991 120.500 0.038 0.000 1.193 11 R HA -0.202 4.138 4.340 0.000 0.000 0.018 11 R C 0.063 176.390 176.300 0.044 0.000 0.960 11 R CA 1.681 57.803 56.100 0.037 0.000 1.987 11 R CB -1.689 28.630 30.300 0.032 0.000 0.132 11 R HN 0.434 nan 8.270 nan 0.000 0.732 12 E N 1.920 122.151 120.200 0.051 0.000 2.343 12 E HA 0.189 4.539 4.350 0.000 0.000 0.269 12 E C -0.583 176.070 176.600 0.089 0.000 1.047 12 E CA -0.489 55.949 56.400 0.063 0.000 0.874 12 E CB 0.929 30.665 29.700 0.061 0.000 1.033 12 E HN 0.095 nan 8.360 nan 0.000 0.409 13 K N 1.605 122.065 120.400 0.099 0.000 2.098 13 K HA 0.254 4.574 4.320 0.000 0.000 0.261 13 K C -0.411 176.315 176.600 0.210 0.000 0.987 13 K CA -0.554 55.814 56.287 0.134 0.000 0.916 13 K CB 0.398 32.958 32.500 0.100 0.000 1.039 13 K HN 0.346 nan 8.250 nan 0.000 0.455 14 F N 2.271 122.274 119.950 0.088 0.000 2.405 14 F HA 0.252 4.779 4.527 0.000 0.000 0.355 14 F C 0.335 176.239 175.800 0.173 0.000 1.121 14 F CA -0.617 57.456 58.000 0.121 0.000 1.112 14 F CB 0.657 39.730 39.000 0.122 0.000 1.126 14 F HN 0.257 nan 8.300 nan 0.000 0.481 15 K N 5.498 125.694 120.400 -0.339 0.000 2.168 15 K HA 0.169 4.489 4.320 0.000 0.000 0.258 15 K C 0.544 176.966 176.600 -0.297 0.000 1.010 15 K CA -0.484 55.659 56.287 -0.240 0.000 0.929 15 K CB 0.908 33.344 32.500 -0.107 0.000 0.998 15 K HN 0.657 nan 8.250 nan 0.000 0.479 16 K N 1.540 121.875 120.400 -0.109 0.000 2.387 16 K HA 0.017 4.337 4.320 0.000 0.000 0.198 16 K C 0.581 177.034 176.600 -0.245 0.000 1.022 16 K CA 0.017 56.218 56.287 -0.145 0.000 1.128 16 K CB 0.062 32.504 32.500 -0.097 0.000 0.853 16 K HN 0.414 nan 8.250 nan 0.000 0.523 17 N N 1.716 120.375 118.700 -0.069 0.000 2.184 17 N HA -0.205 4.535 4.740 0.000 0.000 0.190 17 N C 1.356 176.807 175.510 -0.100 0.000 1.011 17 N CA 1.301 54.364 53.050 0.021 0.000 0.867 17 N CB -0.266 38.331 38.487 0.184 0.000 0.993 17 N HN 0.537 nan 8.380 nan 0.000 0.433 18 W N 1.752 122.954 121.300 -0.162 0.000 2.611 18 W HA -0.023 4.637 4.660 0.000 0.000 0.251 18 W C 0.228 176.629 176.519 -0.197 0.000 1.265 18 W CA 0.700 57.739 57.345 -0.509 0.000 1.295 18 W CB -0.423 28.941 29.460 -0.161 0.000 1.129 18 W HN 0.232 nan 8.180 nan 0.000 0.630 19 K N -1.075 118.785 120.400 -0.900 0.000 2.619 19 K HA 0.123 4.443 4.320 0.000 0.000 0.201 19 K C 1.003 177.503 176.600 -0.167 0.000 1.090 19 K CA -0.553 55.350 56.287 -0.640 0.000 1.063 19 K CB -1.118 30.430 32.500 -1.586 0.000 0.810 19 K HN -0.084 nan 8.250 nan 0.000 0.506 20 F N 1.333 121.164 119.950 -0.199 0.000 2.126 20 F HA -0.042 4.485 4.527 0.000 0.000 0.299 20 F C 0.523 176.385 175.800 0.103 0.000 1.096 20 F CA 0.762 58.750 58.000 -0.020 0.000 1.255 20 F CB 0.274 39.280 39.000 0.010 0.000 0.997 20 F HN 0.280 nan 8.300 nan 0.000 0.479 21 C N 0.104 119.517 119.300 0.188 0.000 2.994 21 C HA 0.737 5.197 4.460 0.000 0.000 0.305 21 C C -0.875 173.955 174.990 -0.266 0.000 1.251 21 C CA -0.855 58.155 59.018 -0.014 0.000 1.478 21 C CB 0.862 28.678 27.740 0.127 0.000 1.922 21 C HN 0.082 nan 8.230 nan 0.000 0.472 22 V N 3.305 122.865 119.914 -0.590 0.000 3.040 22 V HA 0.926 5.046 4.120 0.000 0.000 0.312 22 V C 0.385 176.222 176.094 -0.430 0.000 1.115 22 V CA 0.493 62.323 62.300 -0.784 0.000 0.998 22 V CB 2.208 32.986 31.823 -1.742 0.000 1.042 22 V HN 1.242 nan 8.190 nan 0.000 0.433 23 G N 1.259 109.883 108.800 -0.293 0.000 2.477 23 G HA2 0.616 4.576 3.960 0.000 0.000 0.304 23 G HA3 0.616 4.576 3.960 0.000 0.000 0.304 23 G C -0.534 174.191 174.900 -0.292 0.000 1.175 23 G CA 0.063 45.040 45.100 -0.205 0.000 0.907 23 G HN 1.005 nan 8.290 nan 0.000 0.509 24 T N -1.339 113.003 114.554 -0.354 0.000 2.900 24 T HA 0.623 4.973 4.350 0.000 0.000 0.303 24 T C 0.709 175.242 174.700 -0.279 0.000 1.142 24 T CA 0.361 62.394 62.100 -0.111 0.000 1.007 24 T CB 1.103 70.098 68.868 0.211 0.000 1.156 24 T HN 1.013 nan 8.240 nan 0.000 0.490 25 G N 1.974 110.750 108.800 -0.040 0.000 2.750 25 G HA2 0.355 4.315 3.960 0.000 0.000 0.250 25 G HA3 0.355 4.315 3.960 0.000 0.000 0.250 25 G C 0.179 175.006 174.900 -0.122 0.000 1.230 25 G CA -0.538 44.490 45.100 -0.120 0.000 0.883 25 G HN 1.077 nan 8.290 nan 0.000 0.573 26 R N -0.269 120.068 120.500 -0.272 0.000 2.734 26 R HA 0.108 4.448 4.340 0.000 0.000 0.266 26 R C 1.075 177.220 176.300 -0.258 0.000 1.044 26 R CA -0.693 55.241 56.100 -0.275 0.000 1.128 26 R CB 0.367 30.220 30.300 -0.745 0.000 1.010 26 R HN 0.316 nan 8.270 nan 0.000 0.461 27 L N 2.453 123.576 121.223 -0.168 0.000 2.079 27 L HA -0.152 4.188 4.340 0.000 0.000 0.210 27 L C 2.457 179.160 176.870 -0.279 0.000 1.081 27 L CA 2.380 57.127 54.840 -0.155 0.000 0.752 27 L CB -1.406 40.625 42.059 -0.047 0.000 0.896 27 L HN 1.112 nan 8.230 nan 0.000 0.433 28 G N 0.052 108.681 108.800 -0.284 0.000 2.475 28 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 28 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 28 G C 1.666 176.331 174.900 -0.391 0.000 1.125 28 G CA 0.519 45.432 45.100 -0.312 0.000 0.755 28 G HN 0.352 nan 8.290 nan 0.000 0.565 29 L N 0.531 121.505 121.223 -0.416 0.000 2.362 29 L HA 0.051 4.391 4.340 0.000 0.000 0.219 29 L C 3.147 179.569 176.870 -0.746 0.000 1.134 29 L CA 0.506 55.092 54.840 -0.423 0.000 0.807 29 L CB -0.223 41.681 42.059 -0.259 0.000 0.927 29 L HN 0.282 nan 8.230 nan 0.000 0.447 30 A N 0.105 122.315 122.820 -1.016 0.000 2.225 30 A HA -0.069 4.251 4.320 0.000 0.000 0.215 30 A C 2.106 179.315 177.584 -0.625 0.000 1.164 30 A CA 0.921 52.179 52.037 -1.299 0.000 0.710 30 A CB -0.534 17.930 19.000 -0.893 0.000 0.780 30 A HN 0.438 nan 8.150 nan 0.000 0.473 31 L N -0.614 120.313 121.223 -0.493 0.000 2.478 31 L HA -0.052 4.288 4.340 0.000 0.000 0.223 31 L C 0.901 177.621 176.870 -0.250 0.000 1.140 31 L CA 0.148 54.769 54.840 -0.364 0.000 0.842 31 L CB -0.385 41.401 42.059 -0.456 0.000 0.953 31 L HN 0.439 nan 8.230 nan 0.000 0.452 32 Q N 0.641 120.303 119.800 -0.229 0.000 2.332 32 Q HA -0.038 4.302 4.340 0.000 0.000 0.263 32 Q C 0.864 176.829 176.000 -0.058 0.000 0.979 32 Q CA -0.086 55.642 55.803 -0.125 0.000 0.885 32 Q CB 1.368 30.046 28.738 -0.100 0.000 1.218 32 Q HN -0.012 nan 8.270 nan 0.000 0.405 33 K N 2.536 122.901 120.400 -0.058 0.000 2.057 33 K HA -0.257 4.063 4.320 0.000 0.000 0.207 33 K C 1.637 178.213 176.600 -0.040 0.000 1.049 33 K CA 1.893 58.160 56.287 -0.034 0.000 0.931 33 K CB 0.085 32.565 32.500 -0.034 0.000 0.714 33 K HN 0.586 nan 8.250 nan 0.000 0.440 34 E N -0.568 119.577 120.200 -0.092 0.000 2.085 34 E HA -0.231 4.119 4.350 0.000 0.000 0.194 34 E C 1.872 178.261 176.600 -0.351 0.000 0.994 34 E CA 1.528 57.798 56.400 -0.217 0.000 0.801 34 E CB -0.491 29.061 29.700 -0.248 0.000 0.743 34 E HN 0.516 nan 8.360 nan 0.000 0.453 35 Y N 0.386 120.502 120.300 -0.306 0.000 2.145 35 Y HA -0.181 4.370 4.550 0.000 0.000 0.286 35 Y C 1.851 177.749 175.900 -0.004 0.000 1.145 35 Y CA 1.868 59.855 58.100 -0.188 0.000 1.148 35 Y CB -0.067 38.346 38.460 -0.078 0.000 0.981 35 Y HN 0.056 nan 8.280 nan 0.000 0.507 36 L N -0.252 121.123 121.223 0.255 0.000 2.093 36 L HA -0.220 4.120 4.340 0.000 0.000 0.208 36 L C 2.044 178.972 176.870 0.096 0.000 1.085 36 L CA 1.294 56.244 54.840 0.183 0.000 0.755 36 L CB -0.662 41.466 42.059 0.114 0.000 0.904 36 L HN 0.233 nan 8.230 nan 0.000 0.435 37 D N -0.442 119.990 120.400 0.053 0.000 2.116 37 D HA -0.223 4.417 4.640 0.000 0.000 0.193 37 D C 2.016 178.430 176.300 0.190 0.000 0.998 37 D CA 1.629 55.681 54.000 0.086 0.000 0.836 37 D CB -0.427 40.417 40.800 0.074 0.000 0.951 37 D HN 0.507 nan 8.370 nan 0.000 0.449 38 H N -0.125 118.973 119.070 0.047 0.000 2.389 38 H HA 0.032 4.588 4.556 0.000 0.000 0.299 38 H C 2.358 177.811 175.328 0.209 0.000 1.081 38 H CA 0.030 56.124 56.048 0.077 0.000 1.345 38 H CB 0.203 29.949 29.762 -0.026 0.000 1.393 38 H HN 0.059 nan 8.280 nan 0.000 0.520 39 L N 1.219 122.626 121.223 0.307 0.000 2.056 39 L HA -0.191 4.149 4.340 0.000 0.000 0.207 39 L C 2.574 179.436 176.870 -0.014 0.000 1.078 39 L CA 1.352 56.158 54.840 -0.056 0.000 0.749 39 L CB -0.251 41.676 42.059 -0.220 0.000 0.901 39 L HN 0.236 nan 8.230 nan 0.000 0.433 40 K N 0.108 120.536 120.400 0.047 0.000 2.057 40 K HA -0.234 4.086 4.320 0.000 0.000 0.207 40 K C 2.176 178.816 176.600 0.065 0.000 1.049 40 K CA 1.332 57.642 56.287 0.039 0.000 0.931 40 K CB -0.135 32.393 32.500 0.046 0.000 0.714 40 K HN 0.307 nan 8.250 nan 0.000 0.440 41 L N 0.921 122.210 121.223 0.109 0.000 1.989 41 L HA -0.195 4.145 4.340 0.000 0.000 0.211 41 L C 2.298 179.302 176.870 0.224 0.000 1.071 41 L CA 1.454 56.380 54.840 0.143 0.000 0.749 41 L CB -0.335 41.786 42.059 0.103 0.000 0.890 41 L HN 0.112 nan 8.230 nan 0.000 0.431 42 V N -0.267 119.800 119.914 0.253 0.000 2.332 42 V HA -0.307 3.813 4.120 0.000 0.000 0.248 42 V C 2.597 178.716 176.094 0.043 0.000 1.055 42 V CA 1.622 64.058 62.300 0.227 0.000 1.038 42 V CB -0.519 31.455 31.823 0.251 0.000 0.651 42 V HN 0.537 nan 8.190 nan 0.000 0.450 43 Q N -0.396 119.402 119.800 -0.004 0.000 2.119 43 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 43 Q C 2.216 178.186 176.000 -0.049 0.000 0.972 43 Q CA 1.426 57.189 55.803 -0.068 0.000 0.847 43 Q CB -0.255 28.429 28.738 -0.090 0.000 0.903 43 Q HN 0.726 nan 8.270 nan 0.000 0.433 44 E N 0.373 120.576 120.200 0.005 0.000 2.051 44 E HA -0.145 4.205 4.350 0.000 0.000 0.192 44 E C 1.806 178.421 176.600 0.026 0.000 0.991 44 E CA 1.066 57.480 56.400 0.024 0.000 0.799 44 E CB 0.107 29.843 29.700 0.061 0.000 0.748 44 E HN 0.192 nan 8.360 nan 0.000 0.449 45 K N -0.614 119.815 120.400 0.047 0.000 2.334 45 K HA 0.145 4.465 4.320 0.000 0.000 0.195 45 K C 1.679 178.233 176.600 -0.076 0.000 1.045 45 K CA 0.420 56.728 56.287 0.034 0.000 1.004 45 K CB 0.680 33.275 32.500 0.158 0.000 0.837 45 K HN 0.134 nan 8.250 nan 0.000 0.510 46 I N -1.135 119.332 120.570 -0.172 0.000 3.623 46 I HA 0.130 4.300 4.170 0.000 0.000 0.253 46 I C 0.569 176.449 176.117 -0.396 0.000 1.144 46 I CA 0.265 61.378 61.300 -0.312 0.000 1.461 46 I CB 0.726 38.394 38.000 -0.553 0.000 1.575 46 I HN 0.138 nan 8.210 nan 0.000 0.445 47 G N 2.229 110.777 108.800 -0.418 0.000 2.600 47 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 47 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 47 G C -0.250 174.389 174.900 -0.434 0.000 1.142 47 G CA -0.645 44.254 45.100 -0.335 0.000 0.994 47 G HN 0.088 nan 8.290 nan 0.000 0.511 48 F N -0.496 119.264 119.950 -0.316 0.000 2.450 48 F HA 0.463 4.991 4.527 0.000 0.000 0.339 48 F C 2.053 177.598 175.800 -0.425 0.000 1.146 48 F CA -0.224 57.551 58.000 -0.375 0.000 1.267 48 F CB 0.664 39.438 39.000 -0.376 0.000 1.178 48 F HN 0.125 nan 8.300 nan 0.000 0.585 49 R N 0.473 120.806 120.500 -0.279 0.000 2.112 49 R HA 0.083 4.424 4.340 0.000 0.000 0.216 49 R C -0.727 175.002 176.300 -0.951 0.000 1.080 49 R CA 0.732 56.473 56.100 -0.598 0.000 0.996 49 R CB 0.122 30.034 30.300 -0.648 0.000 0.902 49 R HN 0.500 nan 8.270 nan 0.000 0.449 50 Y N -0.764 119.221 120.300 -0.525 0.000 2.570 50 Y HA 0.513 5.063 4.550 0.000 0.000 0.345 50 Y C -0.654 174.948 175.900 -0.496 0.000 1.014 50 Y CA -1.146 56.631 58.100 -0.538 0.000 1.063 50 Y CB 2.088 40.213 38.460 -0.558 0.000 1.272 50 Y HN -0.160 nan 8.280 nan 0.000 0.477 51 I N 2.333 122.677 120.570 -0.378 0.000 2.619 51 I HA 0.527 4.697 4.170 0.000 0.000 0.292 51 I C -1.480 174.454 176.117 -0.305 0.000 1.100 51 I CA -0.750 60.270 61.300 -0.468 0.000 1.043 51 I CB 1.291 38.828 38.000 -0.772 0.000 1.239 51 I HN 0.581 nan 8.210 nan 0.000 0.420 52 R N 5.790 126.156 120.500 -0.224 0.000 2.476 52 R HA 0.732 5.072 4.340 0.000 0.000 0.305 52 R C -1.307 174.965 176.300 -0.046 0.000 0.965 52 R CA -0.498 55.518 56.100 -0.140 0.000 0.867 52 R CB 1.735 31.869 30.300 -0.276 0.000 1.176 52 R HN 0.886 nan 8.270 nan 0.000 0.447 53 G N 2.468 111.262 108.800 -0.010 0.000 2.694 53 G HA2 0.411 4.371 3.960 0.000 0.000 0.290 53 G HA3 0.411 4.371 3.960 0.000 0.000 0.290 53 G C -1.039 173.897 174.900 0.059 0.000 1.386 53 G CA -0.538 44.574 45.100 0.019 0.000 0.872 53 G HN 0.577 nan 8.290 nan 0.000 0.475 54 H N -0.867 118.336 119.070 0.222 0.000 2.597 54 H HA 0.471 5.027 4.556 0.000 0.000 0.370 54 H C 1.433 176.801 175.328 0.067 0.000 1.281 54 H CA 0.572 56.693 56.048 0.122 0.000 1.422 54 H CB 1.088 31.096 29.762 0.410 0.000 1.524 54 H HN 1.388 nan 8.280 nan 0.000 0.607 55 G N 0.107 109.018 108.800 0.186 0.000 2.157 55 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 55 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 55 G C 1.123 176.103 174.900 0.134 0.000 0.979 55 G CA 0.510 45.722 45.100 0.186 0.000 0.650 55 G HN 0.576 nan 8.290 nan 0.000 0.529 56 L N 0.165 121.475 121.223 0.144 0.000 2.043 56 L HA 0.089 4.429 4.340 0.000 0.000 0.212 56 L C 2.264 179.278 176.870 0.240 0.000 1.075 56 L CA 2.735 57.691 54.840 0.192 0.000 0.752 56 L CB -0.221 41.977 42.059 0.232 0.000 0.891 56 L HN 0.422 nan 8.230 nan 0.000 0.432 57 L N -1.211 120.178 121.223 0.276 0.000 2.640 57 L HA 0.202 4.542 4.340 0.000 0.000 0.230 57 L C 1.000 178.067 176.870 0.328 0.000 1.123 57 L CA -0.426 54.597 54.840 0.305 0.000 0.900 57 L CB -0.271 41.997 42.059 0.348 0.000 1.146 57 L HN 0.057 nan 8.230 nan 0.000 0.484 58 S N -0.333 115.564 115.700 0.328 0.000 2.634 58 S HA 0.071 4.541 4.470 0.000 0.000 0.261 58 S C 0.808 175.571 174.600 0.272 0.000 1.271 58 S CA -0.527 57.895 58.200 0.369 0.000 0.985 58 S CB 0.881 64.401 63.200 0.534 0.000 0.968 58 S HN 0.209 nan 8.310 nan 0.000 0.568 59 D N 0.844 121.401 120.400 0.262 0.000 2.323 59 D HA -0.076 4.564 4.640 0.000 0.000 0.209 59 D C 1.280 177.676 176.300 0.159 0.000 0.973 59 D CA 0.467 54.588 54.000 0.202 0.000 0.874 59 D CB -0.092 40.821 40.800 0.188 0.000 0.930 59 D HN 0.609 nan 8.370 nan 0.000 0.521 60 D N 1.121 121.606 120.400 0.142 0.000 2.117 60 D HA -0.124 4.516 4.640 0.000 0.000 0.198 60 D C 2.075 178.498 176.300 0.206 0.000 0.982 60 D CA 0.561 54.634 54.000 0.121 0.000 0.828 60 D CB -0.624 40.188 40.800 0.020 0.000 0.967 60 D HN 0.052 nan 8.370 nan 0.000 0.464 61 V N 0.418 120.437 119.914 0.174 0.000 2.626 61 V HA 0.029 4.149 4.120 0.000 0.000 0.252 61 V C 2.135 178.363 176.094 0.223 0.000 1.067 61 V CA 1.534 63.987 62.300 0.255 0.000 1.081 61 V CB -0.999 30.925 31.823 0.168 0.000 0.686 61 V HN 0.640 nan 8.190 nan 0.000 0.468 62 G N -0.447 108.442 108.800 0.148 0.000 2.159 62 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 62 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 62 G C 0.679 175.593 174.900 0.024 0.000 0.977 62 G CA 0.544 45.680 45.100 0.059 0.000 0.652 62 G HN 0.471 nan 8.290 nan 0.000 0.531 63 I N -1.085 119.522 120.570 0.062 0.000 2.252 63 I HA 0.023 4.194 4.170 0.000 0.000 0.245 63 I C 1.368 177.505 176.117 0.032 0.000 1.102 63 I CA 0.993 62.274 61.300 -0.030 0.000 1.385 63 I CB -0.042 37.973 38.000 0.025 0.000 1.064 63 I HN 0.308 nan 8.210 nan 0.000 0.414 64 Y N 3.084 123.400 120.300 0.028 0.000 2.353 64 Y HA 0.463 5.013 4.550 0.000 0.000 0.340 64 Y C -0.148 175.763 175.900 0.017 0.000 0.972 64 Y CA -0.851 57.271 58.100 0.037 0.000 1.157 64 Y CB 0.221 38.750 38.460 0.115 0.000 1.157 64 Y HN -0.075 nan 8.280 nan 0.000 0.495 65 R N 4.190 124.350 120.500 -0.567 0.000 2.795 65 R HA 0.376 4.716 4.340 0.000 0.000 0.275 65 R C -1.099 174.802 176.300 -0.664 0.000 0.981 65 R CA -1.060 54.782 56.100 -0.430 0.000 0.917 65 R CB 1.948 32.149 30.300 -0.165 0.000 1.202 65 R HN 0.775 nan 8.270 nan 0.000 0.469 66 E N 0.660 120.623 120.200 -0.395 0.000 2.191 66 E HA 0.494 4.844 4.350 0.000 0.000 0.278 66 E C -0.856 175.641 176.600 -0.172 0.000 0.972 66 E CA -0.746 55.489 56.400 -0.275 0.000 0.804 66 E CB 2.419 32.035 29.700 -0.139 0.000 1.110 66 E HN 0.038 nan 8.360 nan 0.000 0.394 67 V N 2.655 122.480 119.914 -0.150 0.000 2.876 67 V HA 0.151 4.271 4.120 0.000 0.000 0.312 67 V C -0.769 175.270 176.094 -0.093 0.000 1.085 67 V CA -0.702 61.519 62.300 -0.131 0.000 0.945 67 V CB 2.275 34.000 31.823 -0.163 0.000 1.017 67 V HN 0.662 nan 8.190 nan 0.000 0.428 68 E N 4.546 124.698 120.200 -0.081 0.000 2.129 68 E HA 0.403 4.753 4.350 0.000 0.000 0.283 68 E C -1.152 175.415 176.600 -0.055 0.000 1.080 68 E CA -0.153 56.212 56.400 -0.058 0.000 0.867 68 E CB 0.723 30.393 29.700 -0.050 0.000 1.056 68 E HN 0.297 nan 8.360 nan 0.000 0.404 69 I N 2.934 123.480 120.570 -0.041 0.000 2.534 69 I HA 0.083 4.253 4.170 0.000 0.000 0.288 69 I C -0.032 176.074 176.117 -0.020 0.000 1.077 69 I CA -0.564 60.717 61.300 -0.032 0.000 1.051 69 I CB 1.501 39.486 38.000 -0.026 0.000 1.234 69 I HN 0.640 nan 8.210 nan 0.000 0.425 70 D N 5.128 125.518 120.400 -0.017 0.000 2.723 70 D HA -0.173 4.467 4.640 0.000 0.000 0.236 70 D C 1.131 177.426 176.300 -0.010 0.000 1.138 70 D CA 1.390 55.384 54.000 -0.011 0.000 0.676 70 D CB -0.831 39.965 40.800 -0.005 0.000 1.069 70 D HN 1.227 nan 8.370 nan 0.000 0.430 71 G N -0.349 108.442 108.800 -0.013 0.000 2.187 71 G HA2 -0.339 3.621 3.960 0.000 0.000 0.261 71 G HA3 -0.339 3.621 3.960 0.000 0.000 0.261 71 G C 0.120 175.014 174.900 -0.009 0.000 1.000 71 G CA 0.802 45.895 45.100 -0.012 0.000 0.718 71 G HN 0.644 nan 8.290 nan 0.000 0.519 72 E N -0.662 119.531 120.200 -0.011 0.000 2.288 72 E HA 0.557 4.907 4.350 0.000 0.000 0.268 72 E C 0.215 176.805 176.600 -0.016 0.000 0.885 72 E CA -1.215 55.180 56.400 -0.008 0.000 0.767 72 E CB 0.793 30.492 29.700 -0.002 0.000 1.220 72 E HN 0.066 nan 8.360 nan 0.000 0.427 73 M N 2.371 121.963 119.600 -0.012 0.000 2.184 73 M HA 0.245 4.725 4.480 0.000 0.000 0.351 73 M C -0.455 175.832 176.300 -0.023 0.000 1.395 73 M CA 0.510 55.797 55.300 -0.022 0.000 1.117 73 M CB -0.435 32.160 32.600 -0.008 0.000 1.708 73 M HN 0.305 nan 8.290 nan 0.000 0.468 74 K N 4.463 124.832 120.400 -0.051 0.000 2.375 74 K HA 0.593 4.913 4.320 0.000 0.000 0.249 74 K C -2.430 174.082 176.600 -0.146 0.000 0.942 74 K CA -1.631 54.620 56.287 -0.060 0.000 0.806 74 K CB 2.253 34.728 32.500 -0.043 0.000 1.227 74 K HN 0.338 nan 8.250 nan 0.000 0.430 75 P HA 0.027 nan 4.420 nan 0.000 0.271 75 P C -1.160 175.794 177.300 -0.576 0.000 1.216 75 P CA 0.009 62.808 63.100 -0.502 0.000 0.776 75 P CB 0.380 31.802 31.700 -0.463 0.000 0.881 76 F N 3.416 122.879 119.950 -0.812 0.000 2.518 76 F HA 0.442 4.969 4.527 0.000 0.000 0.323 76 F C -1.292 174.084 175.800 -0.707 0.000 1.129 76 F CA -1.039 56.589 58.000 -0.621 0.000 0.920 76 F CB 1.301 40.075 39.000 -0.377 0.000 1.160 76 F HN 0.178 nan 8.300 nan 0.000 0.440 77 Y N 4.752 124.408 120.300 -1.074 0.000 2.369 77 Y HA 0.300 4.850 4.550 0.000 0.000 0.337 77 Y C 0.108 175.186 175.900 -1.371 0.000 0.961 77 Y CA -0.813 56.674 58.100 -1.021 0.000 1.186 77 Y CB 0.747 38.675 38.460 -0.886 0.000 1.139 77 Y HN 0.504 nan 8.280 nan 0.000 0.494 78 N N 3.865 122.105 118.700 -0.768 0.000 2.485 78 N HA 0.186 4.927 4.740 0.000 0.000 0.243 78 N C -0.609 174.601 175.510 -0.501 0.000 0.987 78 N CA -0.249 52.529 53.050 -0.454 0.000 0.940 78 N CB 0.255 38.699 38.487 -0.071 0.000 1.122 78 N HN 0.608 nan 8.380 nan 0.000 0.509 79 F N 1.011 120.853 119.950 -0.180 0.000 2.693 79 F HA 0.110 4.637 4.527 0.000 0.000 0.303 79 F C 2.036 177.819 175.800 -0.028 0.000 1.097 79 F CA -0.219 57.657 58.000 -0.207 0.000 1.330 79 F CB 0.485 39.095 39.000 -0.650 0.000 1.067 79 F HN 0.356 nan 8.300 nan 0.000 0.565 80 T N -0.281 114.329 114.554 0.093 0.000 2.635 80 T HA -0.251 4.099 4.350 0.000 0.000 0.267 80 T C 1.598 176.435 174.700 0.229 0.000 1.040 80 T CA 1.787 63.948 62.100 0.101 0.000 1.156 80 T CB -0.347 68.490 68.868 -0.052 0.000 0.863 80 T HN 0.187 nan 8.240 nan 0.000 0.430 81 Y N 1.266 121.612 120.300 0.076 0.000 2.184 81 Y HA 0.058 4.608 4.550 0.000 0.000 0.290 81 Y C 2.280 178.224 175.900 0.074 0.000 1.129 81 Y CA -0.326 57.802 58.100 0.047 0.000 1.144 81 Y CB -1.058 37.411 38.460 0.015 0.000 0.995 81 Y HN 0.284 nan 8.280 nan 0.000 0.513 82 I N -1.304 119.456 120.570 0.317 0.000 2.546 82 I HA -0.112 4.058 4.170 0.000 0.000 0.255 82 I C 1.585 177.908 176.117 0.343 0.000 1.163 82 I CA 0.746 62.226 61.300 0.300 0.000 1.457 82 I CB -1.033 37.230 38.000 0.438 0.000 1.092 82 I HN -0.100 nan 8.210 nan 0.000 0.434 83 D N 1.379 122.008 120.400 0.381 0.000 2.123 83 D HA -0.197 4.443 4.640 0.000 0.000 0.196 83 D C 2.267 178.713 176.300 0.244 0.000 0.992 83 D CA 1.253 55.479 54.000 0.377 0.000 0.833 83 D CB -0.298 40.697 40.800 0.325 0.000 0.954 83 D HN 0.395 nan 8.370 nan 0.000 0.455 84 R N 0.264 120.865 120.500 0.168 0.000 2.066 84 R HA -0.056 4.284 4.340 0.000 0.000 0.232 84 R C 2.472 178.743 176.300 -0.049 0.000 1.131 84 R CA 0.755 56.897 56.100 0.069 0.000 0.955 84 R CB -0.287 30.050 30.300 0.062 0.000 0.851 84 R HN 0.165 nan 8.270 nan 0.000 0.432 85 I N 0.260 120.757 120.570 -0.122 0.000 2.099 85 I HA -0.296 3.874 4.170 0.000 0.000 0.239 85 I C 2.297 178.099 176.117 -0.525 0.000 1.066 85 I CA 1.327 62.403 61.300 -0.374 0.000 1.324 85 I CB -0.264 37.521 38.000 -0.358 0.000 1.037 85 I HN 0.044 nan 8.210 nan 0.000 0.401 86 V N 0.634 120.392 119.914 -0.261 0.000 2.427 86 V HA -0.259 3.861 4.120 0.000 0.000 0.248 86 V C 2.026 178.025 176.094 -0.158 0.000 1.051 86 V CA 1.858 63.990 62.300 -0.280 0.000 1.048 86 V CB -0.754 30.943 31.823 -0.210 0.000 0.666 86 V HN 0.379 nan 8.190 nan 0.000 0.456 87 D N 0.803 121.235 120.400 0.053 0.000 2.116 87 D HA -0.165 4.475 4.640 0.000 0.000 0.193 87 D C 2.442 178.740 176.300 -0.004 0.000 0.998 87 D CA 1.964 56.028 54.000 0.107 0.000 0.836 87 D CB -0.389 40.495 40.800 0.141 0.000 0.951 87 D HN 0.601 nan 8.370 nan 0.000 0.449 88 S N -0.477 115.173 115.700 -0.082 0.000 2.402 88 S HA -0.175 4.295 4.470 0.000 0.000 0.229 88 S C 2.035 176.624 174.600 -0.019 0.000 1.021 88 S CA 0.520 58.678 58.200 -0.071 0.000 0.974 88 S CB -0.588 62.550 63.200 -0.104 0.000 0.800 88 S HN 0.156 nan 8.310 nan 0.000 0.484 89 Y N 2.143 122.359 120.300 -0.140 0.000 2.163 89 Y HA 0.148 4.698 4.550 0.000 0.000 0.288 89 Y C 2.376 178.141 175.900 -0.225 0.000 1.136 89 Y CA 0.122 58.093 58.100 -0.215 0.000 1.147 89 Y CB -1.013 37.251 38.460 -0.326 0.000 0.987 89 Y HN 0.233 nan 8.280 nan 0.000 0.509 90 L N -0.816 120.379 121.223 -0.047 0.000 2.131 90 L HA -0.198 4.142 4.340 0.000 0.000 0.210 90 L C 2.566 179.408 176.870 -0.046 0.000 1.092 90 L CA 1.082 55.871 54.840 -0.086 0.000 0.759 90 L CB -0.899 41.113 42.059 -0.079 0.000 0.903 90 L HN 0.161 nan 8.230 nan 0.000 0.435 91 A N -0.147 122.664 122.820 -0.016 0.000 2.070 91 A HA -0.098 4.222 4.320 0.000 0.000 0.220 91 A C 1.950 179.520 177.584 -0.025 0.000 1.159 91 A CA 1.171 53.202 52.037 -0.010 0.000 0.656 91 A CB -0.426 18.577 19.000 0.005 0.000 0.800 91 A HN 0.431 nan 8.150 nan 0.000 0.453 92 L N -0.512 120.689 121.223 -0.037 0.000 2.791 92 L HA 0.126 4.466 4.340 0.000 0.000 0.239 92 L C -0.199 176.606 176.870 -0.109 0.000 1.203 92 L CA -0.327 54.477 54.840 -0.059 0.000 1.002 92 L CB -0.282 41.746 42.059 -0.052 0.000 1.295 92 L HN 0.339 nan 8.230 nan 0.000 0.504 93 N N 1.019 119.649 118.700 -0.117 0.000 2.735 93 N HA -0.215 4.525 4.740 0.000 0.000 0.248 93 N C -0.410 174.947 175.510 -0.255 0.000 1.083 93 N CA 0.982 53.934 53.050 -0.163 0.000 0.703 93 N CB -1.221 37.181 38.487 -0.141 0.000 1.005 93 N HN 0.414 nan 8.380 nan 0.000 0.550 94 I N -0.313 120.080 120.570 -0.295 0.000 2.730 94 I HA 0.395 4.565 4.170 0.000 0.000 0.298 94 I C -0.471 175.325 176.117 -0.534 0.000 1.089 94 I CA -0.791 60.238 61.300 -0.451 0.000 1.041 94 I CB 1.478 39.194 38.000 -0.474 0.000 1.235 94 I HN -0.078 nan 8.210 nan 0.000 0.423 95 R N 6.131 126.191 120.500 -0.734 0.000 2.778 95 R HA 0.540 4.880 4.340 0.000 0.000 0.277 95 R C -2.714 173.114 176.300 -0.786 0.000 0.977 95 R CA -1.917 53.688 56.100 -0.824 0.000 0.950 95 R CB 1.485 31.275 30.300 -0.850 0.000 1.165 95 R HN 0.297 nan 8.270 nan 0.000 0.474 96 P HA 0.093 nan 4.420 nan 0.000 0.281 96 P C -0.986 176.050 177.300 -0.440 0.000 1.252 96 P CA -0.041 62.640 63.100 -0.698 0.000 0.778 96 P CB 0.257 31.447 31.700 -0.850 0.000 0.895 97 F N 4.741 124.465 119.950 -0.376 0.000 2.351 97 F HA 0.261 4.788 4.527 0.000 0.000 0.362 97 F C 0.287 175.906 175.800 -0.302 0.000 1.131 97 F CA -1.125 56.667 58.000 -0.347 0.000 1.187 97 F CB 0.206 39.022 39.000 -0.307 0.000 1.434 97 F HN 0.111 nan 8.300 nan 0.000 0.553 98 I N 4.831 125.312 120.570 -0.148 0.000 2.662 98 I HA -0.034 4.136 4.170 0.000 0.000 0.285 98 I C 0.376 176.483 176.117 -0.017 0.000 1.161 98 I CA 0.583 61.783 61.300 -0.167 0.000 1.415 98 I CB 0.525 38.304 38.000 -0.368 0.000 1.385 98 I HN 0.610 nan 8.210 nan 0.000 0.552 99 E N 7.503 127.708 120.200 0.008 0.000 2.092 99 E HA 0.252 4.602 4.350 0.000 0.000 0.271 99 E C -1.113 175.545 176.600 0.098 0.000 0.919 99 E CA -0.648 55.805 56.400 0.088 0.000 0.760 99 E CB 0.707 30.477 29.700 0.118 0.000 1.106 99 E HN 0.303 nan 8.360 nan 0.000 0.408 100 F N 3.611 123.784 119.950 0.372 0.000 2.490 100 F HA 0.370 4.897 4.527 0.000 0.000 0.357 100 F C 1.129 177.186 175.800 0.428 0.000 1.166 100 F CA 0.429 58.670 58.000 0.402 0.000 1.116 100 F CB 0.815 40.096 39.000 0.469 0.000 1.171 100 F HN 0.558 nan 8.300 nan 0.000 0.576 101 G N 2.254 111.289 108.800 0.392 0.000 2.328 101 G HA2 0.313 4.273 3.960 0.000 0.000 0.295 101 G HA3 0.313 4.273 3.960 0.000 0.000 0.295 101 G C -1.211 173.668 174.900 -0.035 0.000 1.413 101 G CA -0.971 44.140 45.100 0.018 0.000 0.817 101 G HN 0.184 nan 8.290 nan 0.000 0.546 102 F N -0.321 119.734 119.950 0.176 0.000 2.220 102 F HA 0.740 5.267 4.527 0.000 0.000 0.203 102 F C 1.118 177.158 175.800 0.400 0.000 0.733 102 F CA -0.210 57.734 58.000 -0.094 0.000 1.109 102 F CB 0.313 39.269 39.000 -0.074 0.000 2.166 102 F HN 0.377 nan 8.300 nan 0.000 0.659 103 M N 2.225 122.284 119.600 0.766 0.000 2.113 103 M HA 0.403 4.883 4.480 0.000 0.000 0.352 103 M C -2.634 173.945 176.300 0.465 0.000 1.170 103 M CA -2.428 53.284 55.300 0.685 0.000 1.053 103 M CB 0.788 33.725 32.600 0.560 0.000 1.601 103 M HN -0.057 nan 8.290 nan 0.000 0.459 104 P HA 0.034 nan 4.420 nan 0.000 0.267 104 P C 0.075 177.539 177.300 0.272 0.000 1.200 104 P CA -0.106 63.192 63.100 0.329 0.000 0.772 104 P CB 0.530 32.414 31.700 0.307 0.000 0.855 105 K N 2.183 122.733 120.400 0.249 0.000 2.097 105 K HA -0.117 4.203 4.320 0.000 0.000 0.206 105 K C 1.679 178.389 176.600 0.183 0.000 1.049 105 K CA 1.732 58.132 56.287 0.187 0.000 0.933 105 K CB -0.722 31.869 32.500 0.152 0.000 0.717 105 K HN 0.500 nan 8.250 nan 0.000 0.442 106 A N 0.344 123.315 122.820 0.252 0.000 2.239 106 A HA 0.004 4.324 4.320 0.000 0.000 0.209 106 A C 1.786 179.540 177.584 0.283 0.000 1.171 106 A CA 0.677 52.876 52.037 0.270 0.000 0.768 106 A CB -0.117 19.073 19.000 0.316 0.000 0.790 106 A HN 0.213 nan 8.150 nan 0.000 0.478 107 L N -1.687 119.650 121.223 0.190 0.000 2.781 107 L HA 0.305 4.645 4.340 0.000 0.000 0.245 107 L C 1.171 178.073 176.870 0.053 0.000 1.118 107 L CA -0.039 54.846 54.840 0.075 0.000 0.918 107 L CB 0.211 42.231 42.059 -0.066 0.000 1.246 107 L HN 0.358 nan 8.230 nan 0.000 0.526 108 A N -0.052 122.818 122.820 0.083 0.000 2.462 108 A HA 0.204 4.524 4.320 0.000 0.000 0.243 108 A C 1.317 178.903 177.584 0.005 0.000 1.076 108 A CA 0.515 52.583 52.037 0.052 0.000 0.773 108 A CB 0.472 19.521 19.000 0.081 0.000 1.010 108 A HN 0.379 nan 8.150 nan 0.000 0.493 109 S N 1.601 117.276 115.700 -0.041 0.000 2.478 109 S HA 0.383 4.853 4.470 0.000 0.000 0.222 109 S C 0.909 175.479 174.600 -0.051 0.000 1.008 109 S CA 0.466 58.633 58.200 -0.054 0.000 0.928 109 S CB -0.119 63.026 63.200 -0.093 0.000 0.781 109 S HN 1.454 nan 8.310 nan 0.000 0.518 110 G N -0.079 108.689 108.800 -0.052 0.000 2.921 110 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 110 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 110 G C -1.116 173.763 174.900 -0.034 0.000 1.370 110 G CA -0.395 44.672 45.100 -0.053 0.000 0.847 110 G HN 0.035 nan 8.290 nan 0.000 0.532 111 D N -0.732 119.643 120.400 -0.042 0.000 2.417 111 D HA 0.094 4.734 4.640 0.000 0.000 0.207 111 D C 0.934 177.204 176.300 -0.051 0.000 1.075 111 D CA 0.107 54.087 54.000 -0.033 0.000 0.851 111 D CB 0.600 41.382 40.800 -0.031 0.000 0.976 111 D HN 0.363 nan 8.370 nan 0.000 0.505 112 Q N 1.520 121.276 119.800 -0.073 0.000 2.300 112 Q HA 0.155 4.495 4.340 0.000 0.000 0.280 112 Q C -0.144 175.781 176.000 -0.124 0.000 1.033 112 Q CA 0.502 56.242 55.803 -0.105 0.000 0.903 112 Q CB 0.543 29.206 28.738 -0.124 0.000 1.195 112 Q HN 0.156 nan 8.270 nan 0.000 0.386 113 T N -0.290 114.158 114.554 -0.176 0.000 2.864 113 T HA 0.706 5.056 4.350 0.000 0.000 0.289 113 T C -0.977 173.482 174.700 -0.403 0.000 1.082 113 T CA -0.846 61.105 62.100 -0.248 0.000 1.009 113 T CB 1.741 70.504 68.868 -0.176 0.000 1.234 113 T HN 0.413 nan 8.240 nan 0.000 0.526 114 V N 1.427 120.974 119.914 -0.612 0.000 2.925 114 V HA 0.827 4.947 4.120 0.000 0.000 0.311 114 V C -1.437 174.144 176.094 -0.855 0.000 1.104 114 V CA -0.900 60.850 62.300 -0.916 0.000 0.954 114 V CB 0.645 31.565 31.823 -1.504 0.000 1.022 114 V HN 1.121 nan 8.190 nan 0.000 0.427 115 F N 3.305 122.968 119.950 -0.479 0.000 2.183 115 F HA -0.241 4.286 4.527 0.000 0.000 0.318 115 F C 0.515 176.169 175.800 -0.243 0.000 1.285 115 F CA 0.631 58.377 58.000 -0.422 0.000 0.912 115 F CB -0.926 37.495 39.000 -0.966 0.000 4.135 115 F HN 0.815 nan 8.300 nan 0.000 0.137 116 Y N 2.449 122.782 120.300 0.055 0.000 2.207 116 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 116 Y C 1.892 177.886 175.900 0.157 0.000 1.156 116 Y CA 2.200 60.355 58.100 0.092 0.000 1.182 116 Y CB -0.264 38.277 38.460 0.134 0.000 0.979 116 Y HN 0.475 nan 8.280 nan 0.000 0.521 117 W N 0.677 121.978 121.300 0.002 0.000 3.345 117 W HA 0.277 4.937 4.660 0.000 0.000 0.282 117 W C -0.155 176.362 176.519 -0.003 0.000 1.302 117 W CA 0.282 57.560 57.345 -0.112 0.000 1.724 117 W CB -0.805 28.675 29.460 0.032 0.000 1.104 117 W HN 0.057 nan 8.180 nan 0.000 0.694 118 K N 0.809 121.165 120.400 -0.074 0.000 3.239 118 K HA -0.132 4.188 4.320 0.000 0.000 0.270 118 K C 0.668 177.254 176.600 -0.023 0.000 1.049 118 K CA 0.598 56.828 56.287 -0.095 0.000 0.769 118 K CB -1.716 30.767 32.500 -0.029 0.000 1.305 118 K HN 0.352 nan 8.250 nan 0.000 0.469 119 G N 1.496 110.161 108.800 -0.224 0.000 2.340 119 G HA2 -0.048 3.912 3.960 0.000 0.000 0.245 119 G HA3 -0.048 3.912 3.960 0.000 0.000 0.245 119 G C 0.097 174.904 174.900 -0.154 0.000 1.294 119 G CA -0.363 44.707 45.100 -0.050 0.000 0.896 119 G HN 0.362 nan 8.290 nan 0.000 0.522 120 N N 1.620 120.376 118.700 0.093 0.000 2.497 120 N HA 0.073 4.813 4.740 0.000 0.000 0.271 120 N C 0.188 175.829 175.510 0.220 0.000 1.142 120 N CA -0.313 52.794 53.050 0.094 0.000 0.965 120 N CB 1.667 40.249 38.487 0.158 0.000 1.077 120 N HN 0.094 nan 8.380 nan 0.000 0.462 121 V N 2.737 122.740 119.914 0.148 0.000 3.085 121 V HA 0.058 4.178 4.120 0.000 0.000 0.345 121 V C 0.277 176.533 176.094 0.270 0.000 1.397 121 V CA 0.023 62.538 62.300 0.360 0.000 1.165 121 V CB -0.065 31.754 31.823 -0.008 0.000 1.153 121 V HN 0.835 nan 8.190 nan 0.000 0.495 122 T N -1.303 113.329 114.554 0.130 0.000 2.925 122 T HA 0.651 5.001 4.350 0.000 0.000 0.285 122 T C -2.822 171.767 174.700 -0.185 0.000 1.021 122 T CA -2.314 59.693 62.100 -0.156 0.000 1.042 122 T CB 2.130 70.918 68.868 -0.133 0.000 1.037 122 T HN -0.023 nan 8.240 nan 0.000 0.481 123 P HA 0.247 nan 4.420 nan 0.000 0.271 123 P C -2.498 174.616 177.300 -0.311 0.000 1.233 123 P CA -1.293 61.619 63.100 -0.312 0.000 0.789 123 P CB -0.655 30.895 31.700 -0.250 0.000 0.951 124 P HA 0.060 nan 4.420 nan 0.000 0.275 124 P C 0.486 177.582 177.300 -0.341 0.000 1.228 124 P CA -0.081 62.783 63.100 -0.393 0.000 0.786 124 P CB 0.734 32.130 31.700 -0.506 0.000 0.927 125 K N 0.793 121.101 120.400 -0.153 0.000 2.211 125 K HA -0.058 4.262 4.320 0.000 0.000 0.203 125 K C 0.169 176.735 176.600 -0.058 0.000 1.050 125 K CA 1.351 57.591 56.287 -0.078 0.000 0.945 125 K CB -0.358 32.133 32.500 -0.016 0.000 0.732 125 K HN 0.505 nan 8.250 nan 0.000 0.451 126 D N -1.278 119.077 120.400 -0.075 0.000 2.479 126 D HA 0.081 4.721 4.640 0.000 0.000 0.246 126 D C 0.210 176.509 176.300 -0.001 0.000 1.336 126 D CA -0.433 53.572 54.000 0.008 0.000 0.967 126 D CB 0.306 41.141 40.800 0.058 0.000 1.275 126 D HN -0.151 nan 8.370 nan 0.000 0.577 127 Y N 1.981 122.330 120.300 0.082 0.000 2.315 127 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 127 Y C 1.957 177.953 175.900 0.159 0.000 1.154 127 Y CA 1.009 59.181 58.100 0.120 0.000 1.229 127 Y CB 0.048 38.548 38.460 0.067 0.000 0.980 127 Y HN 0.396 nan 8.280 nan 0.000 0.540 128 N N -0.068 118.771 118.700 0.231 0.000 2.270 128 N HA -0.097 4.643 4.740 0.000 0.000 0.181 128 N C 1.515 177.113 175.510 0.146 0.000 1.016 128 N CA 0.994 54.145 53.050 0.169 0.000 0.870 128 N CB -0.196 38.366 38.487 0.124 0.000 0.979 128 N HN 0.370 nan 8.380 nan 0.000 0.431 129 K N 0.031 120.518 120.400 0.144 0.000 2.097 129 K HA -0.115 4.205 4.320 0.000 0.000 0.205 129 K C 1.866 178.531 176.600 0.109 0.000 1.050 129 K CA 0.658 57.026 56.287 0.135 0.000 0.938 129 K CB -0.085 32.490 32.500 0.125 0.000 0.718 129 K HN 0.323 nan 8.250 nan 0.000 0.442 130 W N 2.748 124.007 121.300 -0.069 0.000 2.355 130 W HA -0.194 4.466 4.660 0.000 0.000 0.309 130 W C 1.913 178.399 176.519 -0.055 0.000 1.206 130 W CA 1.381 58.672 57.345 -0.091 0.000 1.284 130 W CB -0.259 29.134 29.460 -0.112 0.000 1.145 130 W HN 0.025 nan 8.180 nan 0.000 0.502 131 R N 0.768 121.308 120.500 0.065 0.000 2.083 131 R HA -0.207 4.133 4.340 0.000 0.000 0.237 131 R C 1.740 177.956 176.300 -0.139 0.000 1.137 131 R CA 2.429 58.491 56.100 -0.062 0.000 0.951 131 R CB -0.779 29.556 30.300 0.059 0.000 0.851 131 R HN 0.006 nan 8.270 nan 0.000 0.434 132 D N 0.922 121.298 120.400 -0.040 0.000 2.149 132 D HA -0.208 4.432 4.640 0.000 0.000 0.198 132 D C 1.898 178.129 176.300 -0.114 0.000 0.990 132 D CA 0.893 54.880 54.000 -0.021 0.000 0.839 132 D CB -0.265 40.603 40.800 0.113 0.000 0.948 132 D HN 0.293 nan 8.370 nan 0.000 0.460 133 L N 0.267 121.406 121.223 -0.140 0.000 2.017 133 L HA -0.157 4.183 4.340 0.000 0.000 0.208 133 L C 2.275 178.896 176.870 -0.415 0.000 1.073 133 L CA 1.008 55.714 54.840 -0.225 0.000 0.745 133 L CB -0.157 41.739 42.059 -0.272 0.000 0.894 133 L HN -0.018 nan 8.230 nan 0.000 0.432 134 I N -1.044 119.184 120.570 -0.569 0.000 2.179 134 I HA -0.300 3.870 4.170 0.000 0.000 0.242 134 I C 2.432 178.321 176.117 -0.381 0.000 1.088 134 I CA 1.154 62.075 61.300 -0.633 0.000 1.357 134 I CB -0.285 37.180 38.000 -0.893 0.000 1.051 134 I HN 0.039 nan 8.210 nan 0.000 0.409 135 V N 0.882 120.614 119.914 -0.304 0.000 2.332 135 V HA -0.341 3.779 4.120 0.000 0.000 0.248 135 V C 2.657 178.619 176.094 -0.220 0.000 1.055 135 V CA 2.105 64.277 62.300 -0.212 0.000 1.038 135 V CB -1.083 30.650 31.823 -0.150 0.000 0.651 135 V HN 0.526 nan 8.190 nan 0.000 0.450 136 A N -0.522 122.106 122.820 -0.320 0.000 1.898 136 A HA -0.140 4.180 4.320 0.000 0.000 0.216 136 A C 2.394 179.838 177.584 -0.232 0.000 1.181 136 A CA 2.006 53.813 52.037 -0.384 0.000 0.620 136 A CB -0.623 17.751 19.000 -1.043 0.000 0.819 136 A HN 0.324 nan 8.150 nan 0.000 0.442 137 V N -0.326 119.458 119.914 -0.217 0.000 2.237 137 V HA -0.233 3.887 4.120 0.000 0.000 0.245 137 V C 2.611 178.492 176.094 -0.355 0.000 1.046 137 V CA 2.056 64.241 62.300 -0.192 0.000 1.007 137 V CB -0.839 30.965 31.823 -0.031 0.000 0.638 137 V HN 0.370 nan 8.190 nan 0.000 0.445 138 V N 0.560 120.420 119.914 -0.091 0.000 2.287 138 V HA -0.275 3.845 4.120 0.000 0.000 0.248 138 V C 2.534 178.623 176.094 -0.008 0.000 1.053 138 V CA 2.471 64.813 62.300 0.070 0.000 1.027 138 V CB -0.995 30.834 31.823 0.010 0.000 0.646 138 V HN 0.633 nan 8.190 nan 0.000 0.447 139 S N -1.146 114.497 115.700 -0.095 0.000 2.399 139 S HA -0.261 4.209 4.470 0.000 0.000 0.231 139 S C 1.927 176.441 174.600 -0.143 0.000 1.022 139 S CA 1.545 59.686 58.200 -0.098 0.000 0.983 139 S CB -0.611 62.531 63.200 -0.096 0.000 0.803 139 S HN 0.754 nan 8.310 nan 0.000 0.480 140 H N 0.711 119.557 119.070 -0.374 0.000 2.357 140 H HA -0.008 4.548 4.556 0.000 0.000 0.301 140 H C 1.748 176.907 175.328 -0.283 0.000 1.082 140 H CA 1.331 57.039 56.048 -0.566 0.000 1.342 140 H CB -0.317 28.582 29.762 -1.437 0.000 1.389 140 H HN 0.498 nan 8.280 nan 0.000 0.511 141 F N 0.587 120.487 119.950 -0.083 0.000 2.095 141 F HA -0.221 4.306 4.527 0.000 0.000 0.298 141 F C 2.765 178.529 175.800 -0.059 0.000 1.104 141 F CA 0.711 58.767 58.000 0.093 0.000 1.232 141 F CB -0.115 39.030 39.000 0.241 0.000 0.987 141 F HN 0.094 nan 8.300 nan 0.000 0.475 142 I N 0.251 120.860 120.570 0.065 0.000 2.179 142 I HA -0.287 3.883 4.170 0.000 0.000 0.242 142 I C 2.140 178.182 176.117 -0.124 0.000 1.088 142 I CA 1.525 62.794 61.300 -0.052 0.000 1.357 142 I CB -0.571 37.396 38.000 -0.055 0.000 1.051 142 I HN 0.144 nan 8.210 nan 0.000 0.409 143 E N 0.398 120.483 120.200 -0.192 0.000 2.097 143 E HA -0.286 4.064 4.350 0.000 0.000 0.196 143 E C 2.306 178.715 176.600 -0.319 0.000 1.000 143 E CA 1.357 57.613 56.400 -0.240 0.000 0.804 143 E CB -0.181 29.353 29.700 -0.278 0.000 0.740 143 E HN 0.371 nan 8.360 nan 0.000 0.454 144 R N -0.514 119.687 120.500 -0.498 0.000 2.100 144 R HA -0.056 4.284 4.340 0.000 0.000 0.220 144 R C 1.244 177.144 176.300 -0.667 0.000 1.091 144 R CA 1.040 56.739 56.100 -0.669 0.000 0.986 144 R CB 0.178 29.883 30.300 -0.992 0.000 0.888 144 R HN 0.241 nan 8.270 nan 0.000 0.444 145 Y N -1.010 119.248 120.300 -0.071 0.000 2.444 145 Y HA 0.376 4.926 4.550 0.000 0.000 0.252 145 Y C 0.674 176.520 175.900 -0.091 0.000 1.091 145 Y CA 0.112 58.183 58.100 -0.048 0.000 1.276 145 Y CB 1.346 39.796 38.460 -0.015 0.000 1.170 145 Y HN 0.251 nan 8.280 nan 0.000 0.517 146 G N 0.866 109.653 108.800 -0.022 0.000 2.719 146 G HA2 -0.234 3.727 3.960 0.000 0.000 0.686 146 G HA3 -0.234 3.727 3.960 0.000 0.000 0.686 146 G C 0.071 174.926 174.900 -0.074 0.000 1.201 146 G CA -0.272 44.802 45.100 -0.044 0.000 0.768 146 G HN 0.137 nan 8.290 nan 0.000 0.629 147 I N 0.922 121.450 120.570 -0.070 0.000 2.226 147 I HA -0.058 4.112 4.170 0.000 0.000 0.245 147 I C 2.414 178.473 176.117 -0.096 0.000 1.100 147 I CA 2.723 63.976 61.300 -0.078 0.000 1.374 147 I CB -0.365 37.611 38.000 -0.041 0.000 1.057 147 I HN 0.899 nan 8.210 nan 0.000 0.413 148 E N 0.087 120.243 120.200 -0.074 0.000 2.085 148 E HA -0.326 4.024 4.350 0.000 0.000 0.194 148 E C 2.127 178.670 176.600 -0.096 0.000 0.994 148 E CA 1.597 57.952 56.400 -0.075 0.000 0.801 148 E CB -0.242 29.429 29.700 -0.050 0.000 0.743 148 E HN 0.551 nan 8.360 nan 0.000 0.453 149 E N 0.153 120.291 120.200 -0.104 0.000 2.051 149 E HA -0.151 4.199 4.350 0.000 0.000 0.192 149 E C 1.989 178.324 176.600 -0.441 0.000 0.991 149 E CA 1.763 58.085 56.400 -0.130 0.000 0.799 149 E CB -0.313 29.368 29.700 -0.030 0.000 0.748 149 E HN 0.220 nan 8.360 nan 0.000 0.449 150 V N 1.044 120.568 119.914 -0.650 0.000 2.626 150 V HA -0.172 3.948 4.120 0.000 0.000 0.252 150 V C 2.284 178.102 176.094 -0.461 0.000 1.067 150 V CA 1.961 63.599 62.300 -1.103 0.000 1.081 150 V CB -0.580 30.815 31.823 -0.713 0.000 0.686 150 V HN 0.242 nan 8.190 nan 0.000 0.468 151 R N 0.639 121.024 120.500 -0.191 0.000 2.189 151 R HA -0.112 4.228 4.340 0.000 0.000 0.223 151 R C 2.326 178.647 176.300 0.035 0.000 1.092 151 R CA 1.652 57.744 56.100 -0.014 0.000 0.989 151 R CB -0.557 29.721 30.300 -0.037 0.000 0.876 151 R HN 0.741 nan 8.270 nan 0.000 0.457 152 T N -2.514 112.055 114.554 0.026 0.000 3.085 152 T HA -0.041 4.309 4.350 0.000 0.000 0.263 152 T C 0.479 175.378 174.700 0.331 0.000 1.127 152 T CA -0.063 62.139 62.100 0.171 0.000 1.103 152 T CB -0.015 68.965 68.868 0.187 0.000 0.921 152 T HN 0.060 nan 8.240 nan 0.000 0.510 153 W N 1.155 122.426 121.300 -0.048 0.000 2.086 153 W HA 0.677 5.337 4.660 0.000 0.000 0.355 153 W C 0.307 176.534 176.519 -0.486 0.000 1.313 153 W CA -2.114 55.074 57.345 -0.261 0.000 1.358 153 W CB -0.040 29.149 29.460 -0.451 0.000 1.166 153 W HN 0.072 nan 8.180 nan 0.000 0.630 154 L N 0.917 121.753 121.223 -0.644 0.000 2.354 154 L HA 0.535 4.875 4.340 0.000 0.000 0.264 154 L C -1.250 175.148 176.870 -0.787 0.000 1.008 154 L CA -1.021 53.359 54.840 -0.766 0.000 0.819 154 L CB 1.566 42.702 42.059 -1.537 0.000 1.339 154 L HN 0.081 nan 8.230 nan 0.000 0.420 155 F N 0.502 120.520 119.950 0.113 0.000 2.460 155 F HA 0.417 4.944 4.527 0.000 0.000 0.341 155 F C 0.206 176.323 175.800 0.529 0.000 1.130 155 F CA -0.518 57.636 58.000 0.257 0.000 0.962 155 F CB 1.747 40.926 39.000 0.299 0.000 1.171 155 F HN 0.388 nan 8.300 nan 0.000 0.436 156 E N 2.263 122.869 120.200 0.676 0.000 2.202 156 E HA 0.657 5.007 4.350 0.000 0.000 0.272 156 E C -1.447 175.521 176.600 0.613 0.000 0.951 156 E CA -0.780 56.041 56.400 0.701 0.000 0.813 156 E CB 2.084 32.181 29.700 0.661 0.000 1.151 156 E HN 0.401 nan 8.360 nan 0.000 0.398 157 V N 5.831 126.133 119.914 0.646 0.000 2.347 157 V HA 0.253 4.373 4.120 0.000 0.000 0.280 157 V C 0.028 176.564 176.094 0.738 0.000 1.021 157 V CA -0.513 62.230 62.300 0.738 0.000 0.847 157 V CB 0.184 32.440 31.823 0.723 0.000 0.990 157 V HN 0.813 nan 8.190 nan 0.000 0.444 158 W N 3.417 124.960 121.300 0.406 0.000 3.071 158 W HA -0.256 4.404 4.660 0.000 0.000 0.185 158 W C -0.210 176.379 176.519 0.115 0.000 0.627 158 W CA 0.916 58.409 57.345 0.247 0.000 0.460 158 W CB -0.146 29.440 29.460 0.210 0.000 2.843 158 W HN 0.800 nan 8.180 nan 0.000 0.415 159 N N 0.669 119.361 118.700 -0.012 0.000 2.425 159 N HA 0.256 4.996 4.740 0.000 0.000 0.289 159 N C -0.974 174.430 175.510 -0.177 0.000 1.074 159 N CA 0.291 53.271 53.050 -0.116 0.000 0.905 159 N CB 1.038 39.380 38.487 -0.242 0.000 1.586 159 N HN 0.351 nan 8.380 nan 0.000 0.490 160 E N 1.348 121.329 120.200 -0.364 0.000 2.199 160 E HA -0.164 4.186 4.350 0.000 0.000 0.208 160 E C -1.756 174.697 176.600 -0.245 0.000 1.310 160 E CA 0.328 56.465 56.400 -0.439 0.000 0.709 160 E CB -0.660 28.691 29.700 -0.581 0.000 1.127 160 E HN 0.631 nan 8.360 nan 0.000 0.354 161 P HA -0.160 nan 4.420 nan 0.000 0.239 161 P C 0.689 177.672 177.300 -0.529 0.000 1.184 161 P CA 0.998 63.884 63.100 -0.357 0.000 0.760 161 P CB 0.080 31.223 31.700 -0.928 0.000 0.884 162 N N -0.088 118.030 118.700 -0.969 0.000 2.412 162 N HA -0.005 4.735 4.740 0.000 0.000 0.184 162 N C 0.407 175.693 175.510 -0.373 0.000 1.101 162 N CA 0.170 52.557 53.050 -1.104 0.000 0.881 162 N CB -0.439 37.026 38.487 -1.703 0.000 0.969 162 N HN 0.214 nan 8.380 nan 0.000 0.459 163 L N 0.905 122.023 121.223 -0.175 0.000 2.282 163 L HA 0.275 4.615 4.340 0.000 0.000 0.288 163 L C 1.595 178.511 176.870 0.078 0.000 1.033 163 L CA -0.557 54.279 54.840 -0.006 0.000 0.807 163 L CB 2.353 44.477 42.059 0.108 0.000 1.209 163 L HN -0.228 nan 8.230 nan 0.000 0.423 164 V N 4.126 124.056 119.914 0.026 0.000 2.380 164 V HA -0.323 3.797 4.120 0.000 0.000 0.251 164 V C 2.113 178.169 176.094 -0.063 0.000 1.063 164 V CA 2.197 64.495 62.300 -0.002 0.000 1.055 164 V CB -0.395 31.412 31.823 -0.026 0.000 0.657 164 V HN 0.880 nan 8.190 nan 0.000 0.455 165 N N -0.840 117.779 118.700 -0.135 0.000 2.258 165 N HA -0.203 4.537 4.740 0.000 0.000 0.187 165 N C 1.524 176.690 175.510 -0.573 0.000 1.012 165 N CA 1.864 54.681 53.050 -0.388 0.000 0.870 165 N CB -0.262 37.889 38.487 -0.559 0.000 0.977 165 N HN 0.554 nan 8.380 nan 0.000 0.434 166 F N -1.764 118.142 119.950 -0.072 0.000 2.720 166 F HA 0.288 4.815 4.527 0.000 0.000 0.301 166 F C 0.560 176.629 175.800 0.448 0.000 1.103 166 F CA -0.348 57.659 58.000 0.011 0.000 1.291 166 F CB 0.809 39.819 39.000 0.017 0.000 1.086 166 F HN 0.026 nan 8.300 nan 0.000 0.592 167 W N 1.840 123.260 121.300 0.200 0.000 3.775 167 W HA 0.202 4.862 4.660 0.000 0.000 0.315 167 W C -1.226 175.312 176.519 0.031 0.000 1.169 167 W CA -1.239 56.210 57.345 0.173 0.000 1.266 167 W CB 0.842 30.395 29.460 0.156 0.000 1.269 167 W HN -0.438 nan 8.180 nan 0.000 0.471 168 K N 5.363 125.498 120.400 -0.441 0.000 2.473 168 K HA -0.114 4.206 4.320 0.000 0.000 0.277 168 K C 0.332 176.709 176.600 -0.372 0.000 1.052 168 K CA 1.645 57.688 56.287 -0.407 0.000 1.114 168 K CB 0.360 32.562 32.500 -0.497 0.000 0.869 168 K HN 0.562 nan 8.250 nan 0.000 0.481 169 D N 2.230 122.523 120.400 -0.177 0.000 3.079 169 D HA -0.246 4.394 4.640 0.000 0.000 0.214 169 D C 0.078 176.376 176.300 -0.003 0.000 1.145 169 D CA 1.238 55.178 54.000 -0.101 0.000 0.958 169 D CB -1.472 39.249 40.800 -0.131 0.000 1.117 169 D HN 0.863 nan 8.370 nan 0.000 0.416 170 A N -0.113 122.748 122.820 0.068 0.000 2.511 170 A HA -0.314 4.006 4.320 0.000 0.000 0.297 170 A C 0.466 178.282 177.584 0.386 0.000 1.476 170 A CA 1.120 53.326 52.037 0.281 0.000 0.757 170 A CB -1.494 17.614 19.000 0.181 0.000 1.072 170 A HN 0.428 nan 8.150 nan 0.000 0.413 171 N N 0.473 119.330 118.700 0.262 0.000 2.421 171 N HA 0.075 4.815 4.740 0.000 0.000 0.260 171 N C 1.099 176.780 175.510 0.284 0.000 1.173 171 N CA 0.609 53.756 53.050 0.162 0.000 0.960 171 N CB 0.451 38.896 38.487 -0.069 0.000 1.273 171 N HN 0.670 nan 8.380 nan 0.000 0.497 172 K N 2.551 122.949 120.400 -0.003 0.000 2.044 172 K HA -0.194 4.126 4.320 0.000 0.000 0.210 172 K C 1.103 177.177 176.600 -0.878 0.000 1.049 172 K CA 1.400 57.273 56.287 -0.690 0.000 0.927 172 K CB 0.272 32.123 32.500 -1.082 0.000 0.713 172 K HN 0.512 nan 8.250 nan 0.000 0.443 173 Q N 0.267 119.765 119.800 -0.504 0.000 2.172 173 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 173 Q C 1.913 177.794 176.000 -0.200 0.000 0.964 173 Q CA 1.195 56.765 55.803 -0.388 0.000 0.855 173 Q CB -0.070 28.568 28.738 -0.166 0.000 0.918 173 Q HN 0.339 nan 8.270 nan 0.000 0.444 174 E N 0.138 120.323 120.200 -0.025 0.000 2.077 174 E HA -0.182 4.168 4.350 0.000 0.000 0.193 174 E C 1.764 178.530 176.600 0.277 0.000 0.989 174 E CA 0.908 57.400 56.400 0.155 0.000 0.800 174 E CB -0.368 29.450 29.700 0.195 0.000 0.746 174 E HN 0.378 nan 8.360 nan 0.000 0.452 175 Y N -0.029 120.402 120.300 0.219 0.000 2.165 175 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 175 Y C 1.827 177.724 175.900 -0.005 0.000 1.155 175 Y CA 1.941 59.946 58.100 -0.160 0.000 1.164 175 Y CB -0.520 37.766 38.460 -0.290 0.000 0.978 175 Y HN 0.112 nan 8.280 nan 0.000 0.513 176 F N 0.362 120.112 119.950 -0.334 0.000 2.171 176 F HA -0.249 4.278 4.527 0.000 0.000 0.300 176 F C 2.634 178.175 175.800 -0.432 0.000 1.090 176 F CA 1.244 58.858 58.000 -0.644 0.000 1.293 176 F CB -0.286 37.824 39.000 -1.483 0.000 1.013 176 F HN 0.024 nan 8.300 nan 0.000 0.486 177 K N 1.031 121.355 120.400 -0.127 0.000 2.002 177 K HA -0.201 4.119 4.320 0.000 0.000 0.209 177 K C 2.183 178.710 176.600 -0.123 0.000 1.048 177 K CA 1.005 57.230 56.287 -0.103 0.000 0.930 177 K CB -0.388 31.979 32.500 -0.222 0.000 0.714 177 K HN 0.215 nan 8.250 nan 0.000 0.438 178 L N 0.932 122.085 121.223 -0.116 0.000 2.013 178 L HA -0.242 4.098 4.340 0.000 0.000 0.212 178 L C 2.315 179.146 176.870 -0.065 0.000 1.073 178 L CA 1.921 56.718 54.840 -0.072 0.000 0.753 178 L CB -0.787 41.075 42.059 -0.328 0.000 0.890 178 L HN 0.338 nan 8.230 nan 0.000 0.432 179 Y N 1.202 121.314 120.300 -0.314 0.000 2.081 179 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 179 Y C 2.762 178.717 175.900 0.091 0.000 1.163 179 Y CA 2.517 60.554 58.100 -0.106 0.000 1.135 179 Y CB -0.288 38.120 38.460 -0.087 0.000 0.970 179 Y HN 0.380 nan 8.280 nan 0.000 0.498 180 E N -0.657 119.623 120.200 0.134 0.000 2.051 180 E HA -0.186 4.164 4.350 0.000 0.000 0.192 180 E C 2.128 178.715 176.600 -0.022 0.000 0.991 180 E CA 1.802 58.254 56.400 0.087 0.000 0.799 180 E CB -0.302 29.552 29.700 0.257 0.000 0.748 180 E HN 0.356 nan 8.360 nan 0.000 0.449 181 V N 1.007 120.943 119.914 0.038 0.000 2.287 181 V HA -0.282 3.838 4.120 0.000 0.000 0.248 181 V C 2.412 178.549 176.094 0.071 0.000 1.053 181 V CA 2.259 64.615 62.300 0.093 0.000 1.027 181 V CB -0.829 31.133 31.823 0.232 0.000 0.646 181 V HN 0.429 nan 8.190 nan 0.000 0.447 182 T N 0.439 115.053 114.554 0.100 0.000 2.674 182 T HA -0.176 4.174 4.350 0.000 0.000 0.265 182 T C 2.078 176.684 174.700 -0.156 0.000 1.039 182 T CA 1.707 63.818 62.100 0.018 0.000 1.150 182 T CB -0.531 68.444 68.868 0.177 0.000 0.864 182 T HN 0.570 nan 8.240 nan 0.000 0.427 183 A N 1.894 124.522 122.820 -0.320 0.000 1.908 183 A HA -0.140 4.180 4.320 0.000 0.000 0.218 183 A C 2.400 179.883 177.584 -0.169 0.000 1.181 183 A CA 1.460 53.303 52.037 -0.323 0.000 0.627 183 A CB -0.516 18.130 19.000 -0.589 0.000 0.818 183 A HN 0.419 nan 8.150 nan 0.000 0.445 184 R N -0.611 119.809 120.500 -0.134 0.000 2.115 184 R HA -0.021 4.319 4.340 0.000 0.000 0.230 184 R C 2.467 178.715 176.300 -0.087 0.000 1.111 184 R CA 1.004 57.053 56.100 -0.085 0.000 0.976 184 R CB -0.460 29.807 30.300 -0.055 0.000 0.870 184 R HN 0.521 nan 8.270 nan 0.000 0.445 185 A N 0.932 123.691 122.820 -0.103 0.000 1.883 185 A HA -0.134 4.186 4.320 0.000 0.000 0.217 185 A C 2.372 179.865 177.584 -0.153 0.000 1.186 185 A CA 1.549 53.508 52.037 -0.130 0.000 0.624 185 A CB -0.579 18.311 19.000 -0.183 0.000 0.822 185 A HN 0.102 nan 8.150 nan 0.000 0.444 186 V N 0.397 120.208 119.914 -0.172 0.000 2.270 186 V HA -0.226 3.894 4.120 0.000 0.000 0.245 186 V C 2.492 178.502 176.094 -0.140 0.000 1.043 186 V CA 2.093 64.279 62.300 -0.190 0.000 1.014 186 V CB -0.655 31.049 31.823 -0.199 0.000 0.645 186 V HN 0.397 nan 8.190 nan 0.000 0.447 187 K N 0.980 121.320 120.400 -0.099 0.000 2.152 187 K HA -0.144 4.176 4.320 0.000 0.000 0.206 187 K C 2.473 179.032 176.600 -0.067 0.000 1.048 187 K CA 1.762 58.008 56.287 -0.069 0.000 0.933 187 K CB -0.803 31.665 32.500 -0.054 0.000 0.721 187 K HN 0.676 nan 8.250 nan 0.000 0.447 188 S N 0.211 115.867 115.700 -0.073 0.000 2.447 188 S HA -0.076 4.394 4.470 0.000 0.000 0.233 188 S C 2.069 176.632 174.600 -0.062 0.000 1.006 188 S CA 1.075 59.237 58.200 -0.062 0.000 0.957 188 S CB -0.276 62.888 63.200 -0.059 0.000 0.773 188 S HN 0.003 nan 8.310 nan 0.000 0.507 189 V N 0.968 120.836 119.914 -0.076 0.000 2.379 189 V HA 0.216 4.336 4.120 0.000 0.000 0.243 189 V C 0.623 176.686 176.094 -0.052 0.000 1.035 189 V CA 1.358 63.617 62.300 -0.069 0.000 1.035 189 V CB -0.651 31.120 31.823 -0.087 0.000 0.673 189 V HN 0.623 nan 8.190 nan 0.000 0.457 190 D N -1.502 118.868 120.400 -0.050 0.000 2.931 190 D HA 0.287 4.927 4.640 0.000 0.000 0.215 190 D C -2.266 174.022 176.300 -0.020 0.000 1.297 190 D CA -1.147 52.840 54.000 -0.022 0.000 0.892 190 D CB 2.302 43.105 40.800 0.005 0.000 1.642 190 D HN -0.094 nan 8.370 nan 0.000 0.560 191 P HA -0.112 nan 4.420 nan 0.000 0.225 191 P C 0.608 177.849 177.300 -0.099 0.000 1.148 191 P CA 1.076 64.121 63.100 -0.091 0.000 0.779 191 P CB 0.117 31.726 31.700 -0.152 0.000 0.780 192 H N -1.013 118.071 119.070 0.023 0.000 2.548 192 H HA 0.168 4.724 4.556 0.000 0.000 0.268 192 H C 0.812 176.191 175.328 0.084 0.000 0.975 192 H CA -0.298 55.779 56.048 0.049 0.000 1.195 192 H CB -0.360 29.426 29.762 0.040 0.000 1.397 192 H HN 0.069 nan 8.280 nan 0.000 0.572 193 L N 2.147 123.477 121.223 0.177 0.000 2.410 193 L HA 0.040 4.380 4.340 0.000 0.000 0.273 193 L C 0.009 177.032 176.870 0.254 0.000 1.144 193 L CA -0.234 54.734 54.840 0.213 0.000 0.863 193 L CB 0.508 42.581 42.059 0.024 0.000 1.140 193 L HN 0.172 nan 8.230 nan 0.000 0.463 194 Q N 3.600 123.631 119.800 0.384 0.000 2.294 194 Q HA 0.365 4.706 4.340 0.000 0.000 0.257 194 Q C -0.423 175.892 176.000 0.524 0.000 0.955 194 Q CA -0.157 55.880 55.803 0.390 0.000 0.936 194 Q CB 2.375 31.331 28.738 0.363 0.000 1.188 194 Q HN 0.470 nan 8.270 nan 0.000 0.420 195 V N 1.529 121.644 119.914 0.336 0.000 2.769 195 V HA 0.960 5.080 4.120 0.000 0.000 0.312 195 V C -0.352 175.642 176.094 -0.167 0.000 1.061 195 V CA -0.222 62.236 62.300 0.264 0.000 0.931 195 V CB 1.954 33.903 31.823 0.210 0.000 1.010 195 V HN 0.863 nan 8.190 nan 0.000 0.433 196 G N 2.653 111.227 108.800 -0.378 0.000 2.600 196 G HA2 0.835 4.795 3.960 0.000 0.000 0.293 196 G HA3 0.835 4.795 3.960 0.000 0.000 0.293 196 G C -0.561 174.321 174.900 -0.029 0.000 1.408 196 G CA -0.058 44.559 45.100 -0.804 0.000 0.782 196 G HN 1.495 nan 8.290 nan 0.000 0.482 197 G N -1.582 107.170 108.800 -0.081 0.000 2.490 197 G HA2 0.663 4.623 3.960 0.000 0.000 0.308 197 G HA3 0.663 4.623 3.960 0.000 0.000 0.308 197 G C -2.842 171.743 174.900 -0.525 0.000 1.286 197 G CA -0.195 44.806 45.100 -0.166 0.000 0.825 197 G HN 0.495 nan 8.290 nan 0.000 0.479 198 P HA 0.327 nan 4.420 nan 0.000 0.266 198 P C 0.688 177.746 177.300 -0.403 0.000 1.381 198 P CA 0.894 63.621 63.100 -0.622 0.000 0.940 198 P CB 0.948 32.253 31.700 -0.659 0.000 1.435 199 A N 0.408 123.067 122.820 -0.269 0.000 2.822 199 A HA -0.198 4.122 4.320 0.000 0.000 0.287 199 A C 0.427 177.612 177.584 -0.665 0.000 1.479 199 A CA 0.723 52.559 52.037 -0.336 0.000 0.779 199 A CB -2.711 16.221 19.000 -0.112 0.000 1.022 199 A HN 0.495 nan 8.150 nan 0.000 0.532 200 I N -2.113 118.105 120.570 -0.586 0.000 2.532 200 I HA 0.623 4.793 4.170 0.000 0.000 0.292 200 I C 1.127 176.912 176.117 -0.553 0.000 1.014 200 I CA -0.804 60.144 61.300 -0.587 0.000 1.340 200 I CB 0.976 38.691 38.000 -0.475 0.000 1.422 200 I HN 0.665 nan 8.210 nan 0.000 0.528 201 C N 2.977 122.025 119.300 -0.420 0.000 2.411 201 C HA 0.800 5.260 4.460 0.000 0.000 0.358 201 C C 1.271 176.198 174.990 -0.105 0.000 1.349 201 C CA -0.272 58.636 59.018 -0.183 0.000 2.326 201 C CB -0.126 27.558 27.740 -0.094 0.000 2.166 201 C HN 1.099 nan 8.230 nan 0.000 0.609 202 G N -0.655 108.157 108.800 0.019 0.000 2.720 202 G HA2 0.438 4.398 3.960 0.000 0.000 0.237 202 G HA3 0.438 4.398 3.960 0.000 0.000 0.237 202 G C 1.168 176.072 174.900 0.006 0.000 1.239 202 G CA 0.403 45.529 45.100 0.044 0.000 0.847 202 G HN 2.593 nan 8.290 nan 0.000 0.593 203 G N -1.334 107.485 108.800 0.031 0.000 2.195 203 G HA2 -0.052 3.908 3.960 0.000 0.000 0.246 203 G HA3 -0.052 3.908 3.960 0.000 0.000 0.246 203 G C 0.549 175.468 174.900 0.033 0.000 0.984 203 G CA 0.910 46.029 45.100 0.031 0.000 0.633 203 G HN 2.170 nan 8.290 nan 0.000 0.525 204 S N -0.319 115.397 115.700 0.026 0.000 2.605 204 S HA 0.465 4.935 4.470 0.000 0.000 0.142 204 S C -0.130 174.562 174.600 0.155 0.000 1.452 204 S CA 0.063 58.320 58.200 0.095 0.000 1.240 204 S CB 1.029 64.291 63.200 0.103 0.000 1.538 204 S HN -0.008 nan 8.310 nan 0.000 0.394 205 D N 1.999 122.477 120.400 0.129 0.000 2.363 205 D HA -0.007 4.633 4.640 0.000 0.000 0.220 205 D C 1.515 177.931 176.300 0.194 0.000 0.994 205 D CA 0.458 54.545 54.000 0.145 0.000 0.890 205 D CB 0.186 41.045 40.800 0.098 0.000 0.906 205 D HN 0.709 nan 8.370 nan 0.000 0.530 206 E N -0.322 120.001 120.200 0.205 0.000 2.171 206 E HA -0.214 4.136 4.350 0.000 0.000 0.197 206 E C 1.602 178.354 176.600 0.253 0.000 0.997 206 E CA 0.796 57.315 56.400 0.198 0.000 0.810 206 E CB -0.104 29.691 29.700 0.157 0.000 0.738 206 E HN 0.404 nan 8.360 nan 0.000 0.467 207 W N 0.660 122.026 121.300 0.109 0.000 2.338 207 W HA -0.146 4.514 4.660 0.000 0.000 0.304 207 W C 2.044 178.688 176.519 0.207 0.000 1.212 207 W CA 0.892 58.327 57.345 0.151 0.000 1.264 207 W CB -0.362 29.120 29.460 0.037 0.000 1.142 207 W HN 0.060 nan 8.180 nan 0.000 0.512 208 I N -0.558 120.227 120.570 0.358 0.000 2.202 208 I HA -0.328 3.842 4.170 0.000 0.000 0.242 208 I C 2.767 179.059 176.117 0.291 0.000 1.091 208 I CA 1.955 63.431 61.300 0.293 0.000 1.368 208 I CB -1.027 37.084 38.000 0.184 0.000 1.058 208 I HN 0.008 nan 8.210 nan 0.000 0.410 209 T N -0.945 113.752 114.554 0.239 0.000 2.708 209 T HA -0.206 4.144 4.350 0.000 0.000 0.266 209 T C 1.658 176.526 174.700 0.280 0.000 1.037 209 T CA 1.822 64.061 62.100 0.231 0.000 1.146 209 T CB -0.352 68.645 68.868 0.216 0.000 0.865 209 T HN 0.196 nan 8.240 nan 0.000 0.435 210 D N 0.360 120.917 120.400 0.262 0.000 2.123 210 D HA -0.046 4.594 4.640 0.000 0.000 0.196 210 D C 1.633 178.012 176.300 0.132 0.000 0.992 210 D CA 1.030 55.177 54.000 0.245 0.000 0.833 210 D CB -0.676 40.274 40.800 0.250 0.000 0.954 210 D HN 0.509 nan 8.370 nan 0.000 0.455 211 F N 1.344 121.290 119.950 -0.006 0.000 2.102 211 F HA -0.128 4.399 4.527 0.000 0.000 0.298 211 F C 2.059 177.728 175.800 -0.218 0.000 1.105 211 F CA 1.212 59.021 58.000 -0.319 0.000 1.239 211 F CB -0.370 38.633 39.000 0.006 0.000 0.991 211 F HN -0.106 nan 8.300 nan 0.000 0.474 212 L N -0.775 120.359 121.223 -0.149 0.000 2.093 212 L HA -0.199 4.141 4.340 0.000 0.000 0.208 212 L C 2.432 179.227 176.870 -0.125 0.000 1.085 212 L CA 1.412 56.130 54.840 -0.204 0.000 0.755 212 L CB -1.041 41.031 42.059 0.021 0.000 0.904 212 L HN 0.183 nan 8.230 nan 0.000 0.435 213 H N -1.099 117.956 119.070 -0.025 0.000 2.353 213 H HA -0.237 4.319 4.556 0.000 0.000 0.300 213 H C 1.950 177.230 175.328 -0.079 0.000 1.090 213 H CA 2.297 58.326 56.048 -0.031 0.000 1.327 213 H CB -0.117 29.645 29.762 -0.000 0.000 1.383 213 H HN 0.222 nan 8.280 nan 0.000 0.508 214 F N 0.528 120.349 119.950 -0.215 0.000 2.095 214 F HA -0.286 4.241 4.527 0.000 0.000 0.298 214 F C 2.135 177.768 175.800 -0.279 0.000 1.104 214 F CA 1.338 59.144 58.000 -0.323 0.000 1.232 214 F CB -0.726 37.819 39.000 -0.757 0.000 0.987 214 F HN 0.177 nan 8.300 nan 0.000 0.475 215 C N 0.508 119.549 119.300 -0.433 0.000 2.440 215 C HA -0.033 4.427 4.460 0.000 0.000 0.278 215 C C 3.157 178.067 174.990 -0.134 0.000 1.295 215 C CA 0.968 59.745 59.018 -0.402 0.000 1.738 215 C CB -1.833 25.587 27.740 -0.532 0.000 1.987 215 C HN 0.668 nan 8.230 nan 0.000 0.492 216 A N 0.689 123.516 122.820 0.012 0.000 1.858 216 A HA -0.250 4.071 4.320 0.000 0.000 0.216 216 A C 2.121 179.638 177.584 -0.111 0.000 1.190 216 A CA 2.008 54.026 52.037 -0.032 0.000 0.617 216 A CB -0.754 18.145 19.000 -0.169 0.000 0.827 216 A HN 0.714 nan 8.150 nan 0.000 0.443 217 E N -0.572 119.545 120.200 -0.139 0.000 2.106 217 E HA -0.134 4.216 4.350 0.000 0.000 0.192 217 E C 1.811 178.289 176.600 -0.204 0.000 0.984 217 E CA 0.816 57.134 56.400 -0.137 0.000 0.806 217 E CB -0.069 29.578 29.700 -0.089 0.000 0.750 217 E HN 0.494 nan 8.360 nan 0.000 0.458 218 R N 0.166 120.446 120.500 -0.367 0.000 2.359 218 R HA 0.203 4.543 4.340 0.000 0.000 0.231 218 R C -0.081 176.067 176.300 -0.252 0.000 0.913 218 R CA -0.006 55.873 56.100 -0.370 0.000 1.075 218 R CB 0.202 30.108 30.300 -0.657 0.000 1.087 218 R HN 0.125 nan 8.270 nan 0.000 0.515 219 R N 0.431 120.820 120.500 -0.186 0.000 3.264 219 R HA -0.121 4.219 4.340 0.000 0.000 0.251 219 R C -0.829 175.414 176.300 -0.095 0.000 0.971 219 R CA 0.329 56.371 56.100 -0.096 0.000 0.658 219 R CB -2.019 28.236 30.300 -0.074 0.000 1.095 219 R HN -0.038 nan 8.270 nan 0.000 0.443 220 V N 1.099 120.938 119.914 -0.126 0.000 2.472 220 V HA 0.299 4.419 4.120 0.000 0.000 0.290 220 V C -1.613 174.460 176.094 -0.035 0.000 1.037 220 V CA -1.895 60.358 62.300 -0.079 0.000 0.908 220 V CB 1.794 33.580 31.823 -0.062 0.000 0.985 220 V HN 0.084 nan 8.190 nan 0.000 0.454 221 P HA 0.254 nan 4.420 nan 0.000 0.268 221 P C -1.107 176.210 177.300 0.028 0.000 1.204 221 P CA 0.099 63.193 63.100 -0.009 0.000 0.768 221 P CB 0.496 32.191 31.700 -0.008 0.000 0.842 222 V N 1.127 120.976 119.914 -0.108 0.000 2.668 222 V HA 0.339 4.459 4.120 0.000 0.000 0.304 222 V C -0.016 176.001 176.094 -0.129 0.000 1.071 222 V CA -0.451 61.764 62.300 -0.141 0.000 0.894 222 V CB 2.306 33.830 31.823 -0.498 0.000 1.008 222 V HN 0.404 nan 8.190 nan 0.000 0.425 223 D N 2.600 122.974 120.400 -0.044 0.000 2.417 223 D HA 0.277 4.917 4.640 0.000 0.000 0.207 223 D C -0.085 176.367 176.300 0.252 0.000 1.075 223 D CA 1.072 55.140 54.000 0.113 0.000 0.851 223 D CB 1.347 42.284 40.800 0.230 0.000 0.976 223 D HN 0.615 nan 8.370 nan 0.000 0.505 224 F N -1.577 118.467 119.950 0.156 0.000 2.807 224 F HA 0.486 5.013 4.527 0.000 0.000 0.316 224 F C -1.762 174.156 175.800 0.196 0.000 1.162 224 F CA -1.374 56.724 58.000 0.163 0.000 0.910 224 F CB 0.848 40.007 39.000 0.265 0.000 1.314 224 F HN -0.396 nan 8.300 nan 0.000 0.454 225 V N 1.951 122.115 119.914 0.417 0.000 2.513 225 V HA 0.737 4.857 4.120 0.000 0.000 0.299 225 V C -0.475 175.854 176.094 0.392 0.000 1.035 225 V CA -0.233 62.242 62.300 0.291 0.000 0.889 225 V CB 1.489 33.419 31.823 0.178 0.000 0.988 225 V HN 1.020 nan 8.190 nan 0.000 0.440 226 S N 5.160 121.029 115.700 0.281 0.000 2.513 226 S HA 0.936 5.406 4.470 0.000 0.000 0.299 226 S C -0.863 173.750 174.600 0.022 0.000 1.087 226 S CA -0.744 57.607 58.200 0.252 0.000 1.012 226 S CB 2.006 65.456 63.200 0.416 0.000 1.044 226 S HN 0.873 nan 8.310 nan 0.000 0.485 227 R N 1.826 122.327 120.500 0.001 0.000 2.629 227 R HA 0.460 4.800 4.340 0.000 0.000 0.266 227 R C -1.931 174.379 176.300 0.016 0.000 1.051 227 R CA -0.383 55.660 56.100 -0.094 0.000 0.895 227 R CB 0.801 31.064 30.300 -0.061 0.000 1.246 227 R HN 0.949 nan 8.270 nan 0.000 0.459 228 H N 1.047 120.051 119.070 -0.110 0.000 2.533 228 H HA 0.860 5.416 4.556 0.000 0.000 0.343 228 H C -0.821 174.466 175.328 -0.068 0.000 1.160 228 H CA -1.135 54.839 56.048 -0.124 0.000 1.218 228 H CB 2.183 31.886 29.762 -0.098 0.000 1.566 228 H HN 0.706 nan 8.280 nan 0.000 0.522 229 A N 2.390 125.207 122.820 -0.004 0.000 2.408 229 A HA 0.571 4.891 4.320 0.000 0.000 0.295 229 A C -1.853 175.635 177.584 -0.159 0.000 1.040 229 A CA -0.492 51.587 52.037 0.070 0.000 0.707 229 A CB 0.702 19.871 19.000 0.280 0.000 1.235 229 A HN 0.615 nan 8.150 nan 0.000 0.418 230 Y N -0.085 120.372 120.300 0.262 0.000 2.609 230 Y HA 0.563 5.113 4.550 0.000 0.000 0.342 230 Y C 1.241 177.284 175.900 0.238 0.000 1.058 230 Y CA -0.006 58.257 58.100 0.272 0.000 1.055 230 Y CB 2.689 41.362 38.460 0.355 0.000 1.292 230 Y HN 0.659 nan 8.280 nan 0.000 0.476 231 T N -3.514 111.250 114.554 0.351 0.000 3.145 231 T HA 0.187 4.537 4.350 0.000 0.000 0.281 231 T C -0.005 174.806 174.700 0.184 0.000 1.003 231 T CA -0.224 62.026 62.100 0.250 0.000 0.901 231 T CB -0.384 68.639 68.868 0.258 0.000 1.112 231 T HN 0.465 nan 8.240 nan 0.000 0.535 232 S N 1.016 116.819 115.700 0.171 0.000 2.585 232 S HA 0.571 5.041 4.470 0.000 0.000 0.277 232 S C -0.166 174.495 174.600 0.101 0.000 1.241 232 S CA -0.956 57.272 58.200 0.047 0.000 1.041 232 S CB 1.460 64.575 63.200 -0.142 0.000 0.987 232 S HN 0.358 nan 8.310 nan 0.000 0.512 233 K N 1.095 121.546 120.400 0.085 0.000 2.120 233 K HA 0.548 4.868 4.320 0.000 0.000 0.245 233 K C 0.554 177.215 176.600 0.103 0.000 1.024 233 K CA -0.377 55.983 56.287 0.122 0.000 0.906 233 K CB 0.363 32.929 32.500 0.109 0.000 1.051 233 K HN 0.842 nan 8.250 nan 0.000 0.491 234 A N 2.349 125.263 122.820 0.156 0.000 2.555 234 A HA 0.102 4.422 4.320 0.000 0.000 0.233 234 A C -2.122 175.484 177.584 0.037 0.000 1.060 234 A CA -0.801 51.316 52.037 0.132 0.000 0.759 234 A CB -0.726 18.342 19.000 0.113 0.000 0.995 234 A HN 0.373 nan 8.150 nan 0.000 0.506 235 P HA 0.037 nan 4.420 nan 0.000 0.265 235 P C 0.350 177.614 177.300 -0.060 0.000 1.193 235 P CA 0.471 63.485 63.100 -0.143 0.000 0.765 235 P CB 0.234 31.724 31.700 -0.350 0.000 0.823 236 H N 2.087 121.165 119.070 0.014 0.000 2.622 236 H HA 0.336 4.892 4.556 0.000 0.000 0.269 236 H C 0.121 175.483 175.328 0.057 0.000 0.977 236 H CA 0.028 56.092 56.048 0.027 0.000 1.179 236 H CB 0.926 30.705 29.762 0.028 0.000 1.458 236 H HN 0.288 nan 8.280 nan 0.000 0.531 237 K N 0.905 121.204 120.400 -0.169 0.000 2.543 237 K HA 0.354 4.674 4.320 0.000 0.000 0.255 237 K C -1.507 175.144 176.600 0.085 0.000 0.934 237 K CA -0.624 55.681 56.287 0.029 0.000 0.810 237 K CB 2.655 35.224 32.500 0.115 0.000 1.315 237 K HN 0.013 nan 8.250 nan 0.000 0.433 238 K N 1.674 122.151 120.400 0.128 0.000 2.375 238 K HA 0.457 4.777 4.320 0.000 0.000 0.249 238 K C -0.941 175.767 176.600 0.179 0.000 0.942 238 K CA -0.882 55.517 56.287 0.186 0.000 0.806 238 K CB 2.388 34.991 32.500 0.172 0.000 1.227 238 K HN 0.517 nan 8.250 nan 0.000 0.430 239 T N 0.639 115.276 114.554 0.137 0.000 2.888 239 T HA 0.241 4.591 4.350 0.000 0.000 0.288 239 T C 0.680 175.385 174.700 0.008 0.000 1.063 239 T CA -0.683 61.458 62.100 0.068 0.000 1.010 239 T CB 0.446 69.316 68.868 0.003 0.000 1.214 239 T HN 0.568 nan 8.240 nan 0.000 0.533 240 F N 0.185 120.129 119.950 -0.011 0.000 2.494 240 F HA 0.182 4.709 4.527 0.000 0.000 0.298 240 F C 1.477 177.202 175.800 -0.125 0.000 1.106 240 F CA 1.066 59.042 58.000 -0.040 0.000 1.452 240 F CB -0.075 38.906 39.000 -0.031 0.000 1.085 240 F HN 0.506 nan 8.300 nan 0.000 0.569 241 E N -1.644 118.035 120.200 -0.868 0.000 2.391 241 E HA 0.182 4.532 4.350 0.000 0.000 0.206 241 E C -0.571 175.600 176.600 -0.714 0.000 0.851 241 E CA -0.030 55.776 56.400 -0.991 0.000 1.059 241 E CB 0.442 29.148 29.700 -1.657 0.000 1.065 241 E HN 0.425 nan 8.360 nan 0.000 0.512 242 Y N -0.579 119.477 120.300 -0.408 0.000 2.499 242 Y HA 0.391 4.941 4.550 0.000 0.000 0.347 242 Y C -0.915 174.797 175.900 -0.313 0.000 0.987 242 Y CA -1.485 56.328 58.100 -0.478 0.000 1.044 242 Y CB 1.409 39.436 38.460 -0.721 0.000 1.245 242 Y HN -0.123 nan 8.280 nan 0.000 0.461 243 Y N 1.446 121.610 120.300 -0.226 0.000 2.352 243 Y HA 0.369 4.919 4.550 0.000 0.000 0.339 243 Y C -0.887 174.786 175.900 -0.379 0.000 0.992 243 Y CA -1.956 56.003 58.100 -0.234 0.000 1.100 243 Y CB 0.639 39.014 38.460 -0.142 0.000 1.192 243 Y HN 0.471 nan 8.280 nan 0.000 0.458 244 Y N 2.148 122.410 120.300 -0.064 0.000 2.360 244 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 244 Y C -0.081 175.588 175.900 -0.385 0.000 1.039 244 Y CA -0.710 57.248 58.100 -0.237 0.000 1.109 244 Y CB 1.717 40.005 38.460 -0.288 0.000 1.201 244 Y HN 0.455 nan 8.280 nan 0.000 0.458 245 Q N 1.562 121.342 119.800 -0.034 0.000 2.379 245 Q HA 0.256 4.596 4.340 0.000 0.000 0.278 245 Q C -1.342 174.767 176.000 0.182 0.000 1.068 245 Q CA -1.197 54.631 55.803 0.042 0.000 0.816 245 Q CB 2.980 31.669 28.738 -0.081 0.000 1.387 245 Q HN 0.672 nan 8.270 nan 0.000 0.413 246 E N 2.251 122.603 120.200 0.254 0.000 2.366 246 E HA 0.344 4.694 4.350 0.000 0.000 0.266 246 E C -1.244 175.398 176.600 0.070 0.000 1.051 246 E CA -0.249 56.225 56.400 0.123 0.000 0.884 246 E CB 0.691 30.418 29.700 0.045 0.000 1.006 246 E HN 0.431 nan 8.360 nan 0.000 0.417 247 L N 2.725 123.982 121.223 0.058 0.000 2.346 247 L HA 0.436 4.776 4.340 0.000 0.000 0.274 247 L C -0.008 176.934 176.870 0.120 0.000 1.007 247 L CA -1.162 53.717 54.840 0.065 0.000 0.818 247 L CB 1.790 43.862 42.059 0.021 0.000 1.284 247 L HN 0.641 nan 8.230 nan 0.000 0.424 248 E N 2.754 123.045 120.200 0.152 0.000 2.371 248 E HA 0.291 4.641 4.350 0.000 0.000 0.257 248 E C -2.315 174.435 176.600 0.250 0.000 1.134 248 E CA -1.249 55.249 56.400 0.164 0.000 0.919 248 E CB 0.654 30.441 29.700 0.145 0.000 1.025 248 E HN 0.231 nan 8.360 nan 0.000 0.438 249 P HA 0.091 nan 4.420 nan 0.000 0.274 249 P C -2.205 175.097 177.300 0.002 0.000 1.246 249 P CA -1.256 61.902 63.100 0.096 0.000 0.795 249 P CB 0.075 31.788 31.700 0.021 0.000 1.006 250 P HA -0.173 nan 4.420 nan 0.000 0.218 250 P C 1.333 178.513 177.300 -0.200 0.000 1.146 250 P CA 1.431 64.250 63.100 -0.469 0.000 0.813 250 P CB -0.088 31.180 31.700 -0.720 0.000 0.778 251 E N -0.113 120.005 120.200 -0.137 0.000 2.153 251 E HA -0.171 4.179 4.350 0.000 0.000 0.194 251 E C 1.378 177.927 176.600 -0.086 0.000 0.988 251 E CA 1.044 57.383 56.400 -0.102 0.000 0.811 251 E CB -0.454 29.209 29.700 -0.062 0.000 0.746 251 E HN 0.290 nan 8.360 nan 0.000 0.466 252 D N 0.143 120.523 120.400 -0.034 0.000 2.178 252 D HA -0.128 4.512 4.640 0.000 0.000 0.202 252 D C 1.887 178.182 176.300 -0.009 0.000 0.974 252 D CA 0.630 54.630 54.000 -0.000 0.000 0.841 252 D CB -0.182 40.648 40.800 0.050 0.000 0.953 252 D HN 0.184 nan 8.370 nan 0.000 0.478 253 M N -0.123 119.461 119.600 -0.027 0.000 2.156 253 M HA -0.076 4.404 4.480 0.000 0.000 0.264 253 M C 1.859 177.942 176.300 -0.362 0.000 1.067 253 M CA 1.024 56.266 55.300 -0.096 0.000 1.131 253 M CB 0.076 32.638 32.600 -0.063 0.000 1.368 253 M HN -0.050 nan 8.290 nan 0.000 0.416 254 L N 0.099 121.055 121.223 -0.446 0.000 2.131 254 L HA -0.222 4.118 4.340 0.000 0.000 0.210 254 L C 2.147 178.799 176.870 -0.363 0.000 1.092 254 L CA 1.397 55.922 54.840 -0.525 0.000 0.759 254 L CB -0.734 41.131 42.059 -0.324 0.000 0.903 254 L HN 0.372 nan 8.230 nan 0.000 0.435 255 E N -0.281 119.785 120.200 -0.223 0.000 2.085 255 E HA -0.271 4.079 4.350 0.000 0.000 0.194 255 E C 2.230 178.783 176.600 -0.077 0.000 0.994 255 E CA 1.145 57.453 56.400 -0.154 0.000 0.801 255 E CB -0.108 29.545 29.700 -0.078 0.000 0.743 255 E HN 0.557 nan 8.360 nan 0.000 0.453 256 Q N -0.089 119.711 119.800 -0.001 0.000 2.002 256 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 256 Q C 2.098 178.211 176.000 0.188 0.000 0.988 256 Q CA 1.467 57.336 55.803 0.109 0.000 0.843 256 Q CB -0.249 28.599 28.738 0.184 0.000 0.908 256 Q HN 0.247 nan 8.270 nan 0.000 0.420 257 F N 1.105 120.985 119.950 -0.118 0.000 2.087 257 F HA -0.240 4.287 4.527 0.000 0.000 0.299 257 F C 2.284 178.000 175.800 -0.140 0.000 1.100 257 F CA 1.342 59.276 58.000 -0.110 0.000 1.226 257 F CB -0.686 38.257 39.000 -0.094 0.000 0.983 257 F HN 0.027 nan 8.300 nan 0.000 0.479 258 K N -0.484 119.853 120.400 -0.104 0.000 2.025 258 K HA -0.116 4.204 4.320 0.000 0.000 0.207 258 K C 2.105 178.661 176.600 -0.074 0.000 1.049 258 K CA 1.742 57.881 56.287 -0.248 0.000 0.933 258 K CB -0.333 31.890 32.500 -0.462 0.000 0.714 258 K HN 0.133 nan 8.250 nan 0.000 0.438 259 T N 0.730 115.257 114.554 -0.046 0.000 2.652 259 T HA -0.153 4.197 4.350 0.000 0.000 0.267 259 T C 1.856 176.570 174.700 0.023 0.000 1.039 259 T CA 1.669 63.767 62.100 -0.004 0.000 1.153 259 T CB -0.250 68.624 68.868 0.010 0.000 0.863 259 T HN -0.036 nan 8.240 nan 0.000 0.428 260 V N 1.600 121.534 119.914 0.033 0.000 2.295 260 V HA -0.170 3.950 4.120 0.000 0.000 0.246 260 V C 2.593 178.709 176.094 0.038 0.000 1.049 260 V CA 1.822 64.145 62.300 0.038 0.000 1.024 260 V CB -0.639 31.199 31.823 0.025 0.000 0.648 260 V HN 0.259 nan 8.190 nan 0.000 0.447 261 R N 1.217 121.740 120.500 0.038 0.000 2.091 261 R HA -0.149 4.191 4.340 0.000 0.000 0.238 261 R C 2.160 178.487 176.300 0.044 0.000 1.136 261 R CA 1.999 58.129 56.100 0.049 0.000 0.959 261 R CB -1.038 29.314 30.300 0.085 0.000 0.856 261 R HN 0.454 nan 8.270 nan 0.000 0.437 262 A N 0.425 123.266 122.820 0.035 0.000 1.908 262 A HA -0.125 4.195 4.320 0.000 0.000 0.218 262 A C 2.280 179.885 177.584 0.034 0.000 1.181 262 A CA 1.659 53.714 52.037 0.030 0.000 0.627 262 A CB -0.659 18.354 19.000 0.021 0.000 0.818 262 A HN 0.377 nan 8.150 nan 0.000 0.445 263 L N -0.681 120.569 121.223 0.043 0.000 2.083 263 L HA -0.181 4.159 4.340 0.000 0.000 0.209 263 L C 2.451 179.354 176.870 0.055 0.000 1.083 263 L CA 1.153 56.027 54.840 0.057 0.000 0.752 263 L CB -0.489 41.614 42.059 0.074 0.000 0.899 263 L HN 0.402 nan 8.230 nan 0.000 0.433 264 I N -0.593 120.009 120.570 0.053 0.000 2.163 264 I HA -0.252 3.918 4.170 0.000 0.000 0.240 264 I C 2.674 178.801 176.117 0.016 0.000 1.081 264 I CA 1.149 62.480 61.300 0.052 0.000 1.353 264 I CB -0.283 37.752 38.000 0.059 0.000 1.054 264 I HN 0.136 nan 8.210 nan 0.000 0.407 265 R N 0.495 120.998 120.500 0.005 0.000 2.159 265 R HA -0.200 4.141 4.340 0.000 0.000 0.237 265 R C 2.130 178.408 176.300 -0.037 0.000 1.131 265 R CA 1.220 57.302 56.100 -0.030 0.000 0.982 265 R CB -0.208 30.089 30.300 -0.005 0.000 0.868 265 R HN 0.462 nan 8.270 nan 0.000 0.453 266 Q N 0.102 119.898 119.800 -0.008 0.000 2.472 266 Q HA -0.004 4.336 4.340 0.000 0.000 0.208 266 Q C 0.470 176.458 176.000 -0.020 0.000 0.958 266 Q CA 0.545 56.346 55.803 -0.004 0.000 0.932 266 Q CB 0.467 29.220 28.738 0.024 0.000 1.007 266 Q HN 0.245 nan 8.270 nan 0.000 0.508 267 S N -0.644 115.031 115.700 -0.041 0.000 2.707 267 S HA 0.277 4.747 4.470 0.000 0.000 0.276 267 S C -2.024 172.470 174.600 -0.178 0.000 1.179 267 S CA -1.392 56.749 58.200 -0.098 0.000 0.992 267 S CB 0.803 63.981 63.200 -0.036 0.000 1.030 267 S HN -0.191 nan 8.310 nan 0.000 0.554 268 P HA 0.076 nan 4.420 nan 0.000 0.223 268 P C -0.413 176.454 177.300 -0.723 0.000 1.144 268 P CA 1.037 63.820 63.100 -0.528 0.000 0.783 268 P CB -0.203 31.057 31.700 -0.734 0.000 0.771 269 F N -0.399 119.463 119.950 -0.147 0.000 2.449 269 F HA 0.325 4.852 4.527 0.000 0.000 0.329 269 F C -1.516 174.208 175.800 -0.128 0.000 1.245 269 F CA -2.253 55.684 58.000 -0.106 0.000 1.193 269 F CB 0.881 39.833 39.000 -0.079 0.000 1.425 269 F HN -0.082 nan 8.300 nan 0.000 0.544 270 P HA -0.112 nan 4.420 nan 0.000 0.226 270 P C 0.469 177.580 177.300 -0.314 0.000 1.153 270 P CA 1.484 64.420 63.100 -0.273 0.000 0.777 270 P CB 0.002 31.437 31.700 -0.442 0.000 0.794 271 H N -1.463 117.660 119.070 0.088 0.000 2.520 271 H HA 0.264 4.820 4.556 0.000 0.000 0.284 271 H C 0.732 176.108 175.328 0.080 0.000 1.037 271 H CA -0.561 55.530 56.048 0.072 0.000 1.168 271 H CB -0.336 29.462 29.762 0.061 0.000 1.497 271 H HN 0.023 nan 8.280 nan 0.000 0.547 272 L N 2.889 124.208 121.223 0.160 0.000 2.513 272 L HA 0.068 4.408 4.340 0.000 0.000 0.272 272 L C -1.864 175.063 176.870 0.095 0.000 1.187 272 L CA -1.737 53.185 54.840 0.137 0.000 0.895 272 L CB 0.353 42.480 42.059 0.113 0.000 1.147 272 L HN 0.010 nan 8.230 nan 0.000 0.483 273 P HA -0.029 nan 4.420 nan 0.000 0.266 273 P C -0.755 176.489 177.300 -0.094 0.000 1.193 273 P CA 0.151 63.211 63.100 -0.065 0.000 0.770 273 P CB 0.486 32.136 31.700 -0.082 0.000 0.836 274 L N 4.553 125.630 121.223 -0.242 0.000 2.325 274 L HA 0.359 4.699 4.340 0.000 0.000 0.281 274 L C -0.708 175.944 176.870 -0.364 0.000 1.004 274 L CA -0.554 54.180 54.840 -0.176 0.000 0.823 274 L CB 0.707 42.706 42.059 -0.100 0.000 1.236 274 L HN 0.482 nan 8.230 nan 0.000 0.415 275 H N 6.188 125.271 119.070 0.021 0.000 2.539 275 H HA 0.362 4.918 4.556 0.000 0.000 0.332 275 H C -0.305 174.991 175.328 -0.054 0.000 1.031 275 H CA -0.711 55.316 56.048 -0.035 0.000 1.206 275 H CB 2.500 32.254 29.762 -0.015 0.000 1.446 275 H HN 0.410 nan 8.280 nan 0.000 0.496 276 I N 4.053 124.618 120.570 -0.009 0.000 2.308 276 I HA -0.029 4.141 4.170 0.000 0.000 0.293 276 I C 1.542 177.678 176.117 0.032 0.000 1.078 276 I CA 0.100 61.350 61.300 -0.084 0.000 1.292 276 I CB 0.473 38.240 38.000 -0.387 0.000 1.423 276 I HN 0.599 nan 8.210 nan 0.000 0.493 277 T N 1.928 116.492 114.554 0.017 0.000 3.081 277 T HA 0.232 4.582 4.350 0.000 0.000 0.250 277 T C 0.537 175.061 174.700 -0.294 0.000 1.100 277 T CA 0.089 62.098 62.100 -0.151 0.000 1.038 277 T CB 0.242 68.968 68.868 -0.237 0.000 0.962 277 T HN 0.565 nan 8.240 nan 0.000 0.516 278 E N 0.365 120.349 120.200 -0.359 0.000 2.331 278 E HA 0.561 4.911 4.350 0.000 0.000 0.275 278 E C -1.741 174.685 176.600 -0.291 0.000 0.895 278 E CA -1.225 54.888 56.400 -0.479 0.000 0.753 278 E CB 2.319 31.387 29.700 -1.054 0.000 1.216 278 E HN 0.540 nan 8.360 nan 0.000 0.434 279 Y N 0.602 120.674 120.300 -0.380 0.000 2.609 279 Y HA 0.718 5.268 4.550 0.000 0.000 0.336 279 Y C -1.271 174.407 175.900 -0.371 0.000 1.129 279 Y CA -0.684 57.125 58.100 -0.484 0.000 1.040 279 Y CB 1.922 40.381 38.460 -0.001 0.000 1.310 279 Y HN 0.644 nan 8.280 nan 0.000 0.460 280 N N -1.015 117.499 118.700 -0.310 0.000 3.356 280 N HA 0.202 4.942 4.740 0.000 0.000 0.246 280 N C 0.164 175.826 175.510 0.253 0.000 1.480 280 N CA -0.110 52.907 53.050 -0.054 0.000 0.877 280 N CB 1.486 39.933 38.487 -0.066 0.000 1.431 280 N HN 0.929 nan 8.380 nan 0.000 0.500 281 T N -1.400 113.280 114.554 0.210 0.000 2.588 281 T HA -0.067 4.283 4.350 0.000 0.000 0.261 281 T C 1.050 175.865 174.700 0.193 0.000 1.069 281 T CA 1.276 63.375 62.100 -0.001 0.000 1.172 281 T CB -0.493 68.188 68.868 -0.311 0.000 0.863 281 T HN 0.335 nan 8.240 nan 0.000 0.408 282 S N 0.808 116.672 115.700 0.274 0.000 2.525 282 S HA 0.422 4.892 4.470 0.000 0.000 0.290 282 S C 0.442 175.259 174.600 0.362 0.000 1.152 282 S CA -0.943 57.337 58.200 0.134 0.000 1.072 282 S CB 0.952 64.037 63.200 -0.193 0.000 1.027 282 S HN 0.552 nan 8.310 nan 0.000 0.500 283 Y N 2.474 122.801 120.300 0.045 0.000 2.471 283 Y HA 0.419 4.969 4.550 0.000 0.000 0.286 283 Y C 0.764 176.836 175.900 0.288 0.000 1.188 283 Y CA -0.545 57.355 58.100 -0.333 0.000 1.286 283 Y CB -0.799 37.062 38.460 -0.997 0.000 1.072 283 Y HN 0.468 nan 8.280 nan 0.000 0.517 284 S N 3.210 119.037 115.700 0.212 0.000 2.480 284 S HA 0.332 4.802 4.470 0.000 0.000 0.286 284 S C -1.891 172.460 174.600 -0.415 0.000 1.180 284 S CA -1.786 56.490 58.200 0.125 0.000 1.075 284 S CB 1.094 64.341 63.200 0.080 0.000 0.996 284 S HN 0.168 nan 8.310 nan 0.000 0.487 285 P HA 0.163 nan 4.420 nan 0.000 0.256 285 P C 0.282 177.309 177.300 -0.454 0.000 1.335 285 P CA 0.242 62.665 63.100 -1.128 0.000 0.808 285 P CB -0.717 30.663 31.700 -0.533 0.000 1.305 286 I N -4.478 115.903 120.570 -0.316 0.000 3.376 286 I HA 0.423 4.593 4.170 0.000 0.000 0.326 286 I C -0.371 175.632 176.117 -0.189 0.000 1.538 286 I CA -0.701 60.482 61.300 -0.195 0.000 0.989 286 I CB -0.119 37.723 38.000 -0.263 0.000 1.413 286 I HN -0.277 nan 8.210 nan 0.000 0.547 287 N N 2.969 121.525 118.700 -0.240 0.000 2.501 287 N HA 0.404 5.144 4.740 0.000 0.000 0.245 287 N C -1.914 173.345 175.510 -0.419 0.000 0.974 287 N CA -2.337 50.506 53.050 -0.346 0.000 0.941 287 N CB 1.908 40.172 38.487 -0.371 0.000 1.122 287 N HN -0.086 nan 8.380 nan 0.000 0.507 288 P HA -0.170 nan 4.420 nan 0.000 0.222 288 P C 1.334 178.341 177.300 -0.489 0.000 1.142 288 P CA 0.865 63.700 63.100 -0.442 0.000 0.788 288 P CB 0.209 31.666 31.700 -0.405 0.000 0.767 289 V N -3.126 116.519 119.914 -0.448 0.000 2.568 289 V HA -0.277 3.843 4.120 0.000 0.000 0.253 289 V C 2.062 177.914 176.094 -0.403 0.000 1.072 289 V CA 1.877 63.919 62.300 -0.429 0.000 1.084 289 V CB -1.814 29.779 31.823 -0.384 0.000 0.676 289 V HN 0.236 nan 8.190 nan 0.000 0.469 290 H N 0.727 119.631 119.070 -0.276 0.000 2.491 290 H HA -0.027 4.530 4.556 0.000 0.000 0.290 290 H C 1.686 176.861 175.328 -0.254 0.000 1.050 290 H CA 1.571 57.501 56.048 -0.197 0.000 1.309 290 H CB -0.192 29.457 29.762 -0.189 0.000 1.392 290 H HN 0.534 nan 8.280 nan 0.000 0.554 291 D N 0.731 120.928 120.400 -0.337 0.000 2.349 291 D HA -0.024 4.616 4.640 0.000 0.000 0.224 291 D C 1.076 177.018 176.300 -0.596 0.000 1.029 291 D CA 0.337 54.045 54.000 -0.485 0.000 0.879 291 D CB 0.272 40.642 40.800 -0.717 0.000 0.906 291 D HN 0.415 nan 8.370 nan 0.000 0.528 292 T N -3.427 110.815 114.554 -0.520 0.000 2.948 292 T HA 0.608 4.958 4.350 0.000 0.000 0.285 292 T C 1.336 175.954 174.700 -0.137 0.000 1.019 292 T CA -0.474 61.358 62.100 -0.448 0.000 1.013 292 T CB 2.197 70.755 68.868 -0.517 0.000 1.117 292 T HN -0.148 nan 8.240 nan 0.000 0.533 293 A N 0.574 123.378 122.820 -0.027 0.000 2.015 293 A HA 0.086 4.406 4.320 0.000 0.000 0.219 293 A C 2.143 179.768 177.584 0.069 0.000 1.163 293 A CA 1.287 53.361 52.037 0.061 0.000 0.646 293 A CB -1.077 17.987 19.000 0.108 0.000 0.806 293 A HN 0.930 nan 8.150 nan 0.000 0.448 294 L N 0.335 121.578 121.223 0.034 0.000 2.013 294 L HA -0.265 4.075 4.340 0.000 0.000 0.212 294 L C 2.213 179.145 176.870 0.102 0.000 1.073 294 L CA 2.373 57.254 54.840 0.069 0.000 0.753 294 L CB -0.510 41.567 42.059 0.029 0.000 0.890 294 L HN 0.515 nan 8.230 nan 0.000 0.432 295 N N -0.552 118.170 118.700 0.037 0.000 2.149 295 N HA -0.212 4.528 4.740 0.000 0.000 0.188 295 N C 1.731 177.325 175.510 0.141 0.000 1.019 295 N CA 1.413 54.508 53.050 0.075 0.000 0.857 295 N CB -0.007 38.508 38.487 0.047 0.000 0.997 295 N HN 0.574 nan 8.380 nan 0.000 0.426 296 A N 0.827 123.712 122.820 0.109 0.000 1.897 296 A HA 0.084 4.404 4.320 0.000 0.000 0.215 296 A C 2.354 179.998 177.584 0.100 0.000 1.181 296 A CA 1.559 53.657 52.037 0.100 0.000 0.620 296 A CB -0.759 18.306 19.000 0.107 0.000 0.821 296 A HN 0.384 nan 8.150 nan 0.000 0.443 297 A N -1.666 121.241 122.820 0.145 0.000 1.933 297 A HA -0.119 4.201 4.320 0.000 0.000 0.218 297 A C 2.122 179.754 177.584 0.079 0.000 1.175 297 A CA 1.591 53.722 52.037 0.158 0.000 0.628 297 A CB -0.749 18.384 19.000 0.222 0.000 0.814 297 A HN 0.712 nan 8.150 nan 0.000 0.444 298 Y N 0.198 120.509 120.300 0.017 0.000 2.133 298 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 298 Y C 2.128 177.996 175.900 -0.053 0.000 1.134 298 Y CA 1.522 59.628 58.100 0.010 0.000 1.133 298 Y CB -0.004 38.492 38.460 0.060 0.000 0.987 298 Y HN 0.218 nan 8.280 nan 0.000 0.502 299 I N 0.680 121.411 120.570 0.269 0.000 2.286 299 I HA -0.313 3.857 4.170 0.000 0.000 0.248 299 I C 2.709 178.693 176.117 -0.222 0.000 1.115 299 I CA 1.479 62.864 61.300 0.141 0.000 1.392 299 I CB -2.033 36.076 38.000 0.181 0.000 1.065 299 I HN 0.376 nan 8.210 nan 0.000 0.418 300 A N 1.046 123.637 122.820 -0.382 0.000 1.927 300 A HA -0.316 4.004 4.320 0.000 0.000 0.220 300 A C 2.451 179.382 177.584 -1.089 0.000 1.185 300 A CA 2.488 54.102 52.037 -0.705 0.000 0.639 300 A CB -0.699 17.921 19.000 -0.634 0.000 0.820 300 A HN 0.348 nan 8.150 nan 0.000 0.451 301 R N 0.038 119.920 120.500 -1.030 0.000 2.091 301 R HA -0.112 4.228 4.340 0.000 0.000 0.238 301 R C 1.759 177.841 176.300 -0.364 0.000 1.136 301 R CA 1.938 57.670 56.100 -0.613 0.000 0.959 301 R CB -0.542 29.596 30.300 -0.269 0.000 0.856 301 R HN 0.498 nan 8.270 nan 0.000 0.437 302 I N 0.635 121.019 120.570 -0.310 0.000 2.202 302 I HA -0.227 3.944 4.170 0.000 0.000 0.242 302 I C 2.204 178.231 176.117 -0.149 0.000 1.091 302 I CA 1.237 62.401 61.300 -0.226 0.000 1.368 302 I CB -1.170 36.788 38.000 -0.070 0.000 1.058 302 I HN 0.206 nan 8.210 nan 0.000 0.410 303 L N 0.982 122.041 121.223 -0.273 0.000 2.127 303 L HA -0.203 4.137 4.340 0.000 0.000 0.211 303 L C 2.705 179.489 176.870 -0.144 0.000 1.089 303 L CA 1.646 56.269 54.840 -0.361 0.000 0.757 303 L CB -0.745 40.422 42.059 -1.487 0.000 0.899 303 L HN 0.340 nan 8.230 nan 0.000 0.434 304 S N -0.983 114.642 115.700 -0.126 0.000 2.428 304 S HA -0.101 4.369 4.470 0.000 0.000 0.230 304 S C 1.520 176.260 174.600 0.234 0.000 1.014 304 S CA 0.916 59.245 58.200 0.215 0.000 0.957 304 S CB -0.029 63.330 63.200 0.264 0.000 0.784 304 S HN 0.572 nan 8.310 nan 0.000 0.499 305 E N 0.017 120.267 120.200 0.083 0.000 2.536 305 E HA 0.220 4.570 4.350 0.000 0.000 0.220 305 E C 1.953 178.471 176.600 -0.136 0.000 0.876 305 E CA 0.298 56.699 56.400 0.001 0.000 1.190 305 E CB -0.103 29.602 29.700 0.007 0.000 1.191 305 E HN 0.525 nan 8.360 nan 0.000 0.557 306 G N 1.561 110.208 108.800 -0.255 0.000 2.469 306 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 306 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 306 G C 1.542 176.212 174.900 -0.384 0.000 1.150 306 G CA 0.977 45.736 45.100 -0.569 0.000 0.763 306 G HN 0.351 nan 8.290 nan 0.000 0.561 307 G N 0.637 109.373 108.800 -0.106 0.000 2.516 307 G HA2 -0.180 3.780 3.960 0.000 0.000 0.221 307 G HA3 -0.180 3.780 3.960 0.000 0.000 0.221 307 G C 1.370 176.216 174.900 -0.089 0.000 1.107 307 G CA 1.251 46.415 45.100 0.108 0.000 0.747 307 G HN 0.355 nan 8.290 nan 0.000 0.567 308 D N -0.352 119.860 120.400 -0.314 0.000 2.178 308 D HA -0.064 4.576 4.640 0.000 0.000 0.201 308 D C 1.624 177.598 176.300 -0.543 0.000 0.980 308 D CA 0.946 54.617 54.000 -0.549 0.000 0.842 308 D CB -0.144 40.066 40.800 -0.984 0.000 0.948 308 D HN 0.622 nan 8.370 nan 0.000 0.472 309 Y N -0.591 119.727 120.300 0.030 0.000 2.444 309 Y HA 0.181 4.731 4.550 0.000 0.000 0.252 309 Y C 0.846 176.743 175.900 -0.006 0.000 1.091 309 Y CA -0.529 57.592 58.100 0.036 0.000 1.276 309 Y CB 0.843 39.359 38.460 0.094 0.000 1.170 309 Y HN -0.225 nan 8.280 nan 0.000 0.517 310 V N -3.605 116.343 119.914 0.057 0.000 3.040 310 V HA 0.452 4.572 4.120 0.000 0.000 0.312 310 V C -0.555 175.510 176.094 -0.048 0.000 1.115 310 V CA -0.917 61.357 62.300 -0.043 0.000 0.998 310 V CB 2.019 33.736 31.823 -0.176 0.000 1.042 310 V HN -0.120 nan 8.190 nan 0.000 0.433 311 D N 1.404 121.704 120.400 -0.167 0.000 2.277 311 D HA 0.172 4.812 4.640 0.000 0.000 0.208 311 D C 0.793 176.970 176.300 -0.205 0.000 0.962 311 D CA 1.823 55.675 54.000 -0.246 0.000 0.865 311 D CB 0.238 40.746 40.800 -0.486 0.000 0.939 311 D HN 1.023 nan 8.370 nan 0.000 0.510 312 S N -0.454 115.250 115.700 0.006 0.000 2.552 312 S HA 0.585 5.055 4.470 0.000 0.000 0.272 312 S C -1.598 173.233 174.600 0.384 0.000 1.150 312 S CA -1.198 57.114 58.200 0.187 0.000 0.849 312 S CB 0.728 64.017 63.200 0.149 0.000 1.113 312 S HN 0.075 nan 8.310 nan 0.000 0.458 313 F N -0.618 119.422 119.950 0.151 0.000 2.585 313 F HA 0.813 5.340 4.527 0.000 0.000 0.319 313 F C -0.412 175.645 175.800 0.428 0.000 1.165 313 F CA -1.115 56.979 58.000 0.158 0.000 0.949 313 F CB 1.477 40.462 39.000 -0.025 0.000 1.218 313 F HN 0.597 nan 8.300 nan 0.000 0.453 314 S N 3.893 119.844 115.700 0.418 0.000 2.461 314 S HA 0.339 4.809 4.470 0.000 0.000 0.322 314 S C -1.030 173.657 174.600 0.146 0.000 1.063 314 S CA -0.395 57.925 58.200 0.199 0.000 1.120 314 S CB -0.051 63.149 63.200 0.001 0.000 0.968 314 S HN 0.638 nan 8.310 nan 0.000 0.467 315 Y N 5.505 125.754 120.300 -0.084 0.000 2.632 315 Y HA 0.164 4.714 4.550 0.000 0.000 0.329 315 Y C -0.108 175.610 175.900 -0.303 0.000 1.174 315 Y CA -0.002 57.838 58.100 -0.434 0.000 1.469 315 Y CB 0.384 38.704 38.460 -0.233 0.000 1.242 315 Y HN 0.731 nan 8.280 nan 0.000 0.540 316 W N 9.697 130.337 121.300 -1.100 0.000 2.288 316 W HA 0.362 5.022 4.660 0.000 0.000 0.325 316 W C -1.134 174.768 176.519 -1.028 0.000 1.019 316 W CA -0.269 56.544 57.345 -0.887 0.000 1.403 316 W CB 0.828 29.780 29.460 -0.848 0.000 1.226 316 W HN 0.765 nan 8.180 nan 0.000 0.391 317 T N 1.187 115.315 114.554 -0.711 0.000 2.787 317 T HA 0.282 4.632 4.350 0.000 0.000 0.297 317 T C 0.407 174.957 174.700 -0.249 0.000 1.221 317 T CA -0.697 61.053 62.100 -0.583 0.000 1.006 317 T CB 1.158 69.513 68.868 -0.854 0.000 1.328 317 T HN 0.301 nan 8.240 nan 0.000 0.509 318 F N 0.096 119.832 119.950 -0.355 0.000 2.365 318 F HA 0.437 4.964 4.527 0.000 0.000 0.300 318 F C 0.594 176.275 175.800 -0.199 0.000 1.090 318 F CA 0.467 58.294 58.000 -0.289 0.000 1.408 318 F CB -0.143 38.636 39.000 -0.369 0.000 1.060 318 F HN 0.694 nan 8.300 nan 0.000 0.534 319 S N -0.619 114.446 115.700 -1.058 0.000 2.550 319 S HA 0.278 4.748 4.470 0.000 0.000 0.270 319 S C -0.342 173.979 174.600 -0.465 0.000 1.145 319 S CA -0.744 56.933 58.200 -0.871 0.000 0.852 319 S CB 1.244 63.574 63.200 -1.450 0.000 1.119 319 S HN 0.118 nan 8.310 nan 0.000 0.465 320 D N 1.524 121.780 120.400 -0.239 0.000 2.349 320 D HA 0.117 4.758 4.640 0.000 0.000 0.224 320 D C 0.314 176.623 176.300 0.015 0.000 1.029 320 D CA 0.432 54.382 54.000 -0.084 0.000 0.879 320 D CB 0.071 40.870 40.800 -0.002 0.000 0.906 320 D HN 0.322 nan 8.370 nan 0.000 0.528 321 V N 1.996 121.879 119.914 -0.051 0.000 2.400 321 V HA 0.071 4.191 4.120 0.000 0.000 0.263 321 V C -0.284 175.881 176.094 0.119 0.000 1.026 321 V CA 0.382 62.677 62.300 -0.009 0.000 1.077 321 V CB -0.907 30.888 31.823 -0.048 0.000 1.054 321 V HN -0.028 nan 8.190 nan 0.000 0.477 322 F N 3.299 123.202 119.950 -0.078 0.000 2.669 322 F HA 0.383 4.910 4.527 0.000 0.000 0.315 322 F C 0.329 176.122 175.800 -0.011 0.000 1.109 322 F CA -0.531 57.444 58.000 -0.042 0.000 1.028 322 F CB 2.075 41.050 39.000 -0.041 0.000 1.287 322 F HN 0.412 nan 8.300 nan 0.000 0.452 323 E N 2.472 122.584 120.200 -0.147 0.000 2.759 323 E HA 0.076 4.426 4.350 0.000 0.000 0.220 323 E C 0.701 177.437 176.600 0.227 0.000 0.974 323 E CA 0.033 56.472 56.400 0.066 0.000 1.148 323 E CB 0.646 30.454 29.700 0.181 0.000 1.059 323 E HN 0.720 nan 8.360 nan 0.000 0.493 324 E N 0.687 120.904 120.200 0.029 0.000 2.085 324 E HA -0.115 4.236 4.350 0.000 0.000 0.194 324 E C 0.950 177.671 176.600 0.202 0.000 0.994 324 E CA 0.910 57.300 56.400 -0.018 0.000 0.801 324 E CB 0.150 29.704 29.700 -0.244 0.000 0.743 324 E HN 0.171 nan 8.360 nan 0.000 0.453 325 M N 1.541 121.244 119.600 0.172 0.000 2.866 325 M HA 0.157 4.637 4.480 0.000 0.000 0.319 325 M C -0.571 175.672 176.300 -0.096 0.000 1.244 325 M CA 0.084 55.429 55.300 0.076 0.000 0.974 325 M CB -0.474 32.131 32.600 0.009 0.000 1.291 325 M HN -0.065 nan 8.290 nan 0.000 0.513 326 D N -0.105 120.125 120.400 -0.284 0.000 10.757 326 D HA -0.146 4.494 4.640 0.000 0.000 0.352 326 D C -0.733 175.305 176.300 -0.436 0.000 3.129 326 D CA 0.269 53.784 54.000 -0.809 0.000 2.630 326 D CB 0.593 41.061 40.800 -0.553 0.000 1.214 326 D HN 0.100 nan 8.370 nan 0.000 0.943 327 V N 2.379 122.034 119.914 -0.433 0.000 2.694 327 V HA 0.142 4.262 4.120 0.000 0.000 0.306 327 V C -1.433 174.525 176.094 -0.227 0.000 1.054 327 V CA -0.442 61.716 62.300 -0.238 0.000 1.161 327 V CB 0.150 31.876 31.823 -0.162 0.000 0.916 327 V HN 0.436 nan 8.190 nan 0.000 0.490 328 P HA 0.073 nan 4.420 nan 0.000 0.264 328 P C 0.242 177.424 177.300 -0.197 0.000 1.183 328 P CA 0.254 63.048 63.100 -0.510 0.000 0.763 328 P CB 0.332 31.520 31.700 -0.853 0.000 0.807 329 K N 1.358 121.685 120.400 -0.122 0.000 2.374 329 K HA 0.441 4.761 4.320 0.000 0.000 0.196 329 K C 0.392 177.003 176.600 0.018 0.000 1.023 329 K CA 0.026 56.347 56.287 0.056 0.000 1.103 329 K CB 0.582 33.107 32.500 0.042 0.000 0.848 329 K HN 0.506 nan 8.250 nan 0.000 0.528 330 A N 0.150 122.965 122.820 -0.008 0.000 2.610 330 A HA 0.235 4.555 4.320 0.000 0.000 0.291 330 A C 0.227 177.799 177.584 -0.020 0.000 1.086 330 A CA -0.732 51.288 52.037 -0.030 0.000 0.677 330 A CB 0.436 19.534 19.000 0.163 0.000 1.278 330 A HN 0.056 nan 8.150 nan 0.000 0.414 331 L N -0.200 120.935 121.223 -0.147 0.000 1.978 331 L HA -0.059 4.281 4.340 0.000 0.000 0.218 331 L C 0.061 176.529 176.870 -0.670 0.000 1.075 331 L CA 1.858 56.454 54.840 -0.406 0.000 0.767 331 L CB -0.262 41.419 42.059 -0.630 0.000 0.890 331 L HN 0.675 nan 8.230 nan 0.000 0.434 332 F N 0.025 119.529 119.950 -0.744 0.000 2.332 332 F HA 0.202 4.729 4.527 0.000 0.000 0.368 332 F C 0.937 176.519 175.800 -0.363 0.000 1.110 332 F CA -0.606 56.986 58.000 -0.679 0.000 1.087 332 F CB 0.688 39.172 39.000 -0.860 0.000 1.235 332 F HN 0.175 nan 8.300 nan 0.000 0.470 333 H N 1.214 120.275 119.070 -0.015 0.000 3.052 333 H HA 0.348 4.904 4.556 0.000 0.000 0.257 333 H C 1.162 176.528 175.328 0.064 0.000 1.193 333 H CA 0.095 56.193 56.048 0.084 0.000 1.072 333 H CB 0.643 30.384 29.762 -0.036 0.000 1.685 333 H HN 0.787 nan 8.280 nan 0.000 0.630 334 G N 0.873 109.515 108.800 -0.264 0.000 2.141 334 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 334 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 334 G C 0.716 175.456 174.900 -0.266 0.000 0.982 334 G CA 0.013 44.973 45.100 -0.233 0.000 0.662 334 G HN 0.843 nan 8.290 nan 0.000 0.527 335 G N -0.958 107.505 108.800 -0.561 0.000 2.614 335 G HA2 0.423 4.383 3.960 0.000 0.000 0.239 335 G HA3 0.423 4.383 3.960 0.000 0.000 0.239 335 G C 0.733 175.322 174.900 -0.519 0.000 1.240 335 G CA -0.170 44.631 45.100 -0.498 0.000 0.842 335 G HN 0.262 nan 8.290 nan 0.000 0.584 336 F N 0.885 120.463 119.950 -0.621 0.000 2.604 336 F HA 0.119 4.646 4.527 0.000 0.000 0.298 336 F C 2.216 177.693 175.800 -0.539 0.000 1.131 336 F CA 0.106 57.603 58.000 -0.839 0.000 1.457 336 F CB 0.200 38.636 39.000 -0.940 0.000 1.095 336 F HN 0.499 nan 8.300 nan 0.000 0.574 337 G N 0.260 108.909 108.800 -0.251 0.000 2.483 337 G HA2 0.250 4.210 3.960 0.000 0.000 0.248 337 G HA3 0.250 4.210 3.960 0.000 0.000 0.248 337 G C 0.847 175.699 174.900 -0.081 0.000 1.248 337 G CA -0.544 44.428 45.100 -0.213 0.000 0.838 337 G HN 0.180 nan 8.290 nan 0.000 0.566 338 L N 1.156 122.350 121.223 -0.047 0.000 2.083 338 L HA -0.021 4.320 4.340 0.000 0.000 0.209 338 L C 0.762 177.586 176.870 -0.077 0.000 1.083 338 L CA 0.729 55.554 54.840 -0.026 0.000 0.752 338 L CB -0.469 41.583 42.059 -0.012 0.000 0.899 338 L HN 0.186 nan 8.230 nan 0.000 0.433 339 V N -0.202 119.586 119.914 -0.209 0.000 2.483 339 V HA 0.587 4.707 4.120 0.000 0.000 0.295 339 V C 0.333 176.163 176.094 -0.440 0.000 1.035 339 V CA -0.854 61.201 62.300 -0.408 0.000 0.896 339 V CB 1.411 32.871 31.823 -0.605 0.000 0.986 339 V HN 0.167 nan 8.190 nan 0.000 0.447 340 A N 4.458 127.048 122.820 -0.384 0.000 2.257 340 A HA 0.775 5.095 4.320 0.000 0.000 0.289 340 A C -0.041 177.353 177.584 -0.317 0.000 1.095 340 A CA -0.656 51.189 52.037 -0.320 0.000 0.836 340 A CB 0.294 19.082 19.000 -0.354 0.000 1.111 340 A HN 0.823 nan 8.150 nan 0.000 0.497 341 L N 0.005 121.128 121.223 -0.166 0.000 2.516 341 L HA 0.065 4.405 4.340 0.000 0.000 0.288 341 L C 0.689 177.480 176.870 -0.131 0.000 1.246 341 L CA 0.834 55.601 54.840 -0.122 0.000 0.844 341 L CB -0.262 41.649 42.059 -0.246 0.000 1.106 341 L HN 1.038 nan 8.230 nan 0.000 0.509 342 H N 0.092 119.196 119.070 0.058 0.000 3.080 342 H HA -0.183 4.373 4.556 0.000 0.000 0.254 342 H C 0.731 176.048 175.328 -0.019 0.000 1.179 342 H CA 0.451 56.512 56.048 0.022 0.000 1.144 342 H CB -1.705 28.042 29.762 -0.026 0.000 1.261 342 H HN 0.703 nan 8.280 nan 0.000 0.333 343 S N -1.417 114.275 115.700 -0.013 0.000 3.682 343 S HA -0.217 4.253 4.470 0.000 0.000 0.354 343 S C 0.380 174.841 174.600 -0.232 0.000 1.034 343 S CA 0.884 58.949 58.200 -0.226 0.000 1.084 343 S CB -1.282 61.901 63.200 -0.027 0.000 0.903 343 S HN 0.531 nan 8.310 nan 0.000 0.470 344 I N 2.669 123.102 120.570 -0.228 0.000 2.325 344 I HA 0.288 4.458 4.170 0.000 0.000 0.291 344 I C -1.942 174.019 176.117 -0.260 0.000 1.019 344 I CA -2.311 58.893 61.300 -0.160 0.000 1.302 344 I CB 1.070 39.040 38.000 -0.050 0.000 1.401 344 I HN -0.051 nan 8.210 nan 0.000 0.485 345 P HA 0.206 nan 4.420 nan 0.000 0.280 345 P C -0.977 176.198 177.300 -0.209 0.000 1.244 345 P CA -0.460 62.307 63.100 -0.555 0.000 0.784 345 P CB 0.711 31.795 31.700 -1.027 0.000 0.913 346 K N 4.180 124.498 120.400 -0.138 0.000 2.102 346 K HA 0.221 4.541 4.320 0.000 0.000 0.244 346 K C -1.635 174.957 176.600 -0.014 0.000 1.021 346 K CA -1.684 54.602 56.287 -0.001 0.000 0.913 346 K CB -0.365 32.143 32.500 0.014 0.000 1.062 346 K HN 0.171 nan 8.250 nan 0.000 0.485 347 P HA -0.204 nan 4.420 nan 0.000 0.217 347 P C 0.778 178.124 177.300 0.076 0.000 1.151 347 P CA 1.557 64.743 63.100 0.142 0.000 0.849 347 P CB 0.124 31.896 31.700 0.120 0.000 0.787 348 T N -1.549 113.034 114.554 0.048 0.000 2.915 348 T HA -0.134 4.216 4.350 0.000 0.000 0.269 348 T C 1.391 176.140 174.700 0.083 0.000 1.071 348 T CA 0.700 62.831 62.100 0.052 0.000 1.132 348 T CB -0.963 67.924 68.868 0.033 0.000 0.878 348 T HN 0.092 nan 8.240 nan 0.000 0.479 349 F N 2.071 121.916 119.950 -0.175 0.000 2.095 349 F HA -0.260 4.267 4.527 0.000 0.000 0.298 349 F C 2.466 178.134 175.800 -0.220 0.000 1.104 349 F CA 1.606 59.472 58.000 -0.223 0.000 1.232 349 F CB -0.212 38.568 39.000 -0.366 0.000 0.987 349 F HN 0.254 nan 8.300 nan 0.000 0.475 350 H N 0.076 119.172 119.070 0.044 0.000 2.389 350 H HA -0.012 4.544 4.556 0.000 0.000 0.299 350 H C 2.460 177.349 175.328 -0.731 0.000 1.081 350 H CA 1.109 56.905 56.048 -0.421 0.000 1.345 350 H CB -1.130 28.341 29.762 -0.484 0.000 1.393 350 H HN 0.425 nan 8.280 nan 0.000 0.520 351 A N 1.008 123.678 122.820 -0.250 0.000 1.927 351 A HA -0.210 4.110 4.320 0.000 0.000 0.220 351 A C 2.257 179.802 177.584 -0.064 0.000 1.185 351 A CA 1.690 53.667 52.037 -0.099 0.000 0.639 351 A CB -1.155 17.803 19.000 -0.070 0.000 0.820 351 A HN 0.252 nan 8.150 nan 0.000 0.451 352 F N 0.612 120.460 119.950 -0.171 0.000 2.186 352 F HA -0.132 4.395 4.527 0.000 0.000 0.299 352 F C 2.975 178.736 175.800 -0.064 0.000 1.090 352 F CA 1.912 59.858 58.000 -0.090 0.000 1.307 352 F CB -0.513 38.413 39.000 -0.123 0.000 1.019 352 F HN 0.398 nan 8.300 nan 0.000 0.489 353 T N -2.418 112.099 114.554 -0.063 0.000 2.904 353 T HA -0.155 4.195 4.350 0.000 0.000 0.267 353 T C 1.976 176.793 174.700 0.195 0.000 1.059 353 T CA 0.939 63.038 62.100 -0.002 0.000 1.137 353 T CB -1.131 67.706 68.868 -0.052 0.000 0.879 353 T HN 0.290 nan 8.240 nan 0.000 0.467 354 F N 0.191 120.187 119.950 0.077 0.000 2.134 354 F HA 0.087 4.614 4.527 0.000 0.000 0.299 354 F C 2.062 177.783 175.800 -0.132 0.000 1.097 354 F CA 0.504 58.497 58.000 -0.011 0.000 1.264 354 F CB -0.429 38.559 39.000 -0.021 0.000 1.001 354 F HN 0.100 nan 8.300 nan 0.000 0.479 355 F N 0.396 120.265 119.950 -0.134 0.000 2.407 355 F HA -0.132 4.395 4.527 0.000 0.000 0.299 355 F C 2.009 177.642 175.800 -0.278 0.000 1.097 355 F CA 0.856 58.577 58.000 -0.466 0.000 1.422 355 F CB -0.667 37.641 39.000 -1.153 0.000 1.067 355 F HN -0.090 nan 8.300 nan 0.000 0.539 356 N N 0.317 119.129 118.700 0.187 0.000 2.459 356 N HA -0.050 4.690 4.740 0.000 0.000 0.181 356 N C 1.589 177.250 175.510 0.251 0.000 1.046 356 N CA 0.914 54.219 53.050 0.425 0.000 0.904 356 N CB -0.091 38.635 38.487 0.399 0.000 0.964 356 N HN 0.143 nan 8.380 nan 0.000 0.444 357 A N -0.204 122.711 122.820 0.158 0.000 2.251 357 A HA 0.218 4.538 4.320 0.000 0.000 0.209 357 A C 0.647 178.273 177.584 0.070 0.000 1.187 357 A CA -0.209 51.891 52.037 0.105 0.000 0.823 357 A CB -0.174 18.871 19.000 0.076 0.000 0.846 357 A HN 0.211 nan 8.150 nan 0.000 0.486 358 L N -0.020 121.241 121.223 0.064 0.000 2.452 358 L HA 0.356 4.696 4.340 0.000 0.000 0.267 358 L C 1.274 178.231 176.870 0.145 0.000 1.188 358 L CA -0.339 54.522 54.840 0.036 0.000 0.821 358 L CB 0.647 42.671 42.059 -0.059 0.000 1.102 358 L HN 0.339 nan 8.230 nan 0.000 0.470 359 G N 0.236 109.104 108.800 0.113 0.000 2.543 359 G HA2 0.093 4.053 3.960 0.000 0.000 0.290 359 G HA3 0.093 4.053 3.960 0.000 0.000 0.290 359 G C 0.234 175.263 174.900 0.216 0.000 1.310 359 G CA -0.347 44.839 45.100 0.143 0.000 1.025 359 G HN 0.681 nan 8.290 nan 0.000 0.502 360 D N -0.946 119.563 120.400 0.181 0.000 2.194 360 D HA -0.027 4.613 4.640 0.000 0.000 0.204 360 D C 0.875 177.285 176.300 0.184 0.000 0.964 360 D CA 0.742 54.858 54.000 0.193 0.000 0.846 360 D CB 0.330 41.209 40.800 0.132 0.000 0.962 360 D HN 0.541 nan 8.370 nan 0.000 0.490 361 E N 1.222 121.502 120.200 0.134 0.000 2.130 361 E HA 0.145 4.495 4.350 0.000 0.000 0.284 361 E C -0.630 176.028 176.600 0.097 0.000 1.018 361 E CA -0.382 56.081 56.400 0.105 0.000 0.817 361 E CB 0.713 30.457 29.700 0.074 0.000 1.078 361 E HN -0.037 nan 8.360 nan 0.000 0.396 362 L N 7.291 128.576 121.223 0.103 0.000 2.265 362 L HA 0.179 4.519 4.340 0.000 0.000 0.288 362 L C 0.256 177.159 176.870 0.055 0.000 1.058 362 L CA -0.019 54.867 54.840 0.077 0.000 0.809 362 L CB 0.801 42.923 42.059 0.105 0.000 1.179 362 L HN 0.920 nan 8.230 nan 0.000 0.429 363 L N 6.285 127.537 121.223 0.048 0.000 2.515 363 L HA 0.171 4.511 4.340 0.000 0.000 0.223 363 L C -0.635 176.323 176.870 0.148 0.000 1.079 363 L CA 0.062 54.943 54.840 0.068 0.000 0.857 363 L CB 0.304 42.387 42.059 0.040 0.000 1.050 363 L HN 0.527 nan 8.230 nan 0.000 0.476 364 Y N -0.193 120.078 120.300 -0.048 0.000 2.522 364 Y HA 0.460 5.010 4.550 0.000 0.000 0.326 364 Y C -1.322 174.540 175.900 -0.064 0.000 1.198 364 Y CA -1.352 56.715 58.100 -0.055 0.000 1.112 364 Y CB 1.072 39.488 38.460 -0.073 0.000 1.342 364 Y HN -0.124 nan 8.280 nan 0.000 0.460 365 R N 3.944 123.948 120.500 -0.826 0.000 2.584 365 R HA 0.515 4.855 4.340 0.000 0.000 0.276 365 R C -1.806 174.009 176.300 -0.809 0.000 1.046 365 R CA -0.425 55.304 56.100 -0.618 0.000 0.906 365 R CB 1.550 31.699 30.300 -0.252 0.000 1.215 365 R HN 0.873 nan 8.270 nan 0.000 0.449 366 D N 1.354 121.438 120.400 -0.527 0.000 2.846 366 D HA 0.262 4.902 4.640 0.000 0.000 0.273 366 D C 0.784 177.011 176.300 -0.121 0.000 1.145 366 D CA -0.484 53.343 54.000 -0.287 0.000 1.091 366 D CB 0.147 40.831 40.800 -0.192 0.000 1.364 366 D HN 0.419 nan 8.370 nan 0.000 0.613 367 G N -1.499 107.261 108.800 -0.067 0.000 2.744 367 G HA2 -0.014 3.946 3.960 0.000 0.000 0.211 367 G HA3 -0.014 3.946 3.960 0.000 0.000 0.211 367 G C 0.585 175.483 174.900 -0.003 0.000 1.143 367 G CA 0.220 45.347 45.100 0.046 0.000 0.788 367 G HN 0.504 nan 8.290 nan 0.000 0.534 368 E N -1.123 118.819 120.200 -0.428 0.000 2.606 368 E HA 0.255 4.605 4.350 0.000 0.000 0.224 368 E C 0.534 176.139 176.600 -1.660 0.000 0.930 368 E CA -0.103 55.642 56.400 -1.091 0.000 1.125 368 E CB 0.591 29.956 29.700 -0.559 0.000 1.123 368 E HN 0.553 nan 8.360 nan 0.000 0.522 369 M N -0.467 118.461 119.600 -1.119 0.000 2.682 369 M HA 0.543 5.023 4.480 0.000 0.000 0.272 369 M C -2.142 173.979 176.300 -0.299 0.000 1.232 369 M CA -0.907 53.914 55.300 -0.797 0.000 0.849 369 M CB 2.617 34.991 32.600 -0.376 0.000 1.695 369 M HN -0.028 nan 8.290 nan 0.000 0.481 370 I N 2.189 122.681 120.570 -0.129 0.000 2.619 370 I HA 0.752 4.922 4.170 0.000 0.000 0.292 370 I C -1.909 174.116 176.117 -0.152 0.000 1.100 370 I CA -0.829 60.399 61.300 -0.121 0.000 1.043 370 I CB 2.281 40.182 38.000 -0.164 0.000 1.239 370 I HN 0.664 nan 8.210 nan 0.000 0.420 371 V N 5.575 125.431 119.914 -0.096 0.000 2.525 371 V HA 0.617 4.737 4.120 0.000 0.000 0.299 371 V C -0.121 175.936 176.094 -0.060 0.000 1.034 371 V CA -0.376 61.885 62.300 -0.064 0.000 0.863 371 V CB 1.764 33.597 31.823 0.017 0.000 0.999 371 V HN 0.840 nan 8.190 nan 0.000 0.423 372 T N 1.875 116.386 114.554 -0.072 0.000 2.907 372 T HA 0.803 5.153 4.350 0.000 0.000 0.290 372 T C -0.690 174.011 174.700 0.002 0.000 1.066 372 T CA -0.956 61.128 62.100 -0.027 0.000 1.012 372 T CB 2.570 71.422 68.868 -0.028 0.000 1.184 372 T HN 0.673 nan 8.240 nan 0.000 0.522 373 R N 0.227 120.747 120.500 0.033 0.000 2.599 373 R HA 0.670 5.010 4.340 0.000 0.000 0.295 373 R C -0.644 175.693 176.300 0.063 0.000 0.963 373 R CA -0.821 55.306 56.100 0.044 0.000 0.883 373 R CB 1.351 31.675 30.300 0.042 0.000 1.171 373 R HN 0.638 nan 8.270 nan 0.000 0.450 374 R N 1.852 122.392 120.500 0.067 0.000 2.543 374 R HA 0.220 4.560 4.340 0.000 0.000 0.268 374 R C 0.910 177.252 176.300 0.070 0.000 1.067 374 R CA -0.316 55.826 56.100 0.071 0.000 1.142 374 R CB 0.676 31.015 30.300 0.065 0.000 1.110 374 R HN 0.605 nan 8.270 nan 0.000 0.549 375 K N 0.815 121.253 120.400 0.064 0.000 2.032 375 K HA -0.200 4.120 4.320 0.000 0.000 0.209 375 K C 1.196 177.829 176.600 0.056 0.000 1.048 375 K CA 2.007 58.328 56.287 0.057 0.000 0.927 375 K CB -0.119 32.410 32.500 0.049 0.000 0.712 375 K HN 0.706 nan 8.250 nan 0.000 0.441 376 D N -0.604 119.826 120.400 0.051 0.000 2.384 376 D HA -0.088 4.552 4.640 0.000 0.000 0.222 376 D C 1.159 177.503 176.300 0.073 0.000 0.976 376 D CA 1.249 55.276 54.000 0.045 0.000 0.915 376 D CB -0.064 40.750 40.800 0.023 0.000 0.896 376 D HN 0.418 nan 8.370 nan 0.000 0.523 377 G N -0.385 108.476 108.800 0.102 0.000 2.195 377 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 377 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 377 G C 0.391 175.443 174.900 0.253 0.000 0.990 377 G CA 0.342 45.547 45.100 0.174 0.000 0.639 377 G HN 0.839 nan 8.290 nan 0.000 0.514 378 S N 0.491 116.292 115.700 0.169 0.000 2.600 378 S HA 0.719 5.189 4.470 0.000 0.000 0.265 378 S C 0.239 174.915 174.600 0.127 0.000 1.325 378 S CA -0.490 57.815 58.200 0.176 0.000 1.002 378 S CB 1.626 64.871 63.200 0.075 0.000 0.921 378 S HN 0.437 nan 8.310 nan 0.000 0.554 379 I N 1.219 121.853 120.570 0.106 0.000 2.412 379 I HA 0.645 4.815 4.170 0.000 0.000 0.296 379 I C 0.280 176.394 176.117 -0.005 0.000 0.987 379 I CA -1.143 60.178 61.300 0.036 0.000 1.180 379 I CB 0.921 38.927 38.000 0.009 0.000 1.340 379 I HN 0.957 nan 8.210 nan 0.000 0.455 380 A N 4.970 127.769 122.820 -0.035 0.000 2.359 380 A HA 0.919 5.239 4.320 0.000 0.000 0.303 380 A C -0.789 176.719 177.584 -0.126 0.000 1.066 380 A CA -0.510 51.481 52.037 -0.078 0.000 0.730 380 A CB 1.470 20.434 19.000 -0.061 0.000 1.211 380 A HN 0.828 nan 8.150 nan 0.000 0.439 381 A N 1.825 124.550 122.820 -0.159 0.000 2.371 381 A HA 0.739 5.059 4.320 0.000 0.000 0.311 381 A C -0.919 176.526 177.584 -0.233 0.000 1.068 381 A CA -0.482 51.444 52.037 -0.185 0.000 0.744 381 A CB 1.414 20.327 19.000 -0.145 0.000 1.239 381 A HN 1.191 nan 8.150 nan 0.000 0.435 382 V N 3.425 123.181 119.914 -0.264 0.000 2.435 382 V HA 0.565 4.685 4.120 0.000 0.000 0.290 382 V C -0.321 175.756 176.094 -0.028 0.000 1.030 382 V CA -0.375 61.804 62.300 -0.200 0.000 0.881 382 V CB 1.196 32.733 31.823 -0.475 0.000 0.983 382 V HN 0.745 nan 8.190 nan 0.000 0.445 383 L N 4.013 125.249 121.223 0.021 0.000 2.371 383 L HA 0.730 5.070 4.340 0.000 0.000 0.262 383 L C -1.166 175.813 176.870 0.182 0.000 1.006 383 L CA -0.513 54.267 54.840 -0.100 0.000 0.818 383 L CB 2.291 44.244 42.059 -0.178 0.000 1.354 383 L HN 0.945 nan 8.230 nan 0.000 0.415 384 W N 0.643 121.955 121.300 0.020 0.000 3.138 384 W HA 0.529 5.189 4.660 0.000 0.000 0.331 384 W C -0.917 175.626 176.519 0.039 0.000 1.166 384 W CA -0.787 56.592 57.345 0.055 0.000 1.212 384 W CB 1.100 30.612 29.460 0.085 0.000 1.399 384 W HN 0.406 nan 8.180 nan 0.000 0.514 385 N N 2.972 121.794 118.700 0.204 0.000 2.976 385 N HA 0.208 4.948 4.740 0.000 0.000 0.255 385 N C -1.527 174.086 175.510 0.171 0.000 1.312 385 N CA -0.553 52.565 53.050 0.114 0.000 0.897 385 N CB 0.372 38.897 38.487 0.062 0.000 1.184 385 N HN 0.640 nan 8.380 nan 0.000 0.497 386 L N 2.805 124.171 121.223 0.239 0.000 2.462 386 L HA 0.337 4.677 4.340 0.000 0.000 0.272 386 L C -1.004 175.940 176.870 0.123 0.000 1.166 386 L CA 0.268 55.225 54.840 0.195 0.000 0.880 386 L CB 0.527 42.705 42.059 0.198 0.000 1.142 386 L HN 0.170 nan 8.230 nan 0.000 0.473 387 V N 7.504 127.485 119.914 0.111 0.000 2.447 387 V HA 0.237 4.357 4.120 0.000 0.000 0.292 387 V C 0.696 176.840 176.094 0.084 0.000 1.021 387 V CA -0.292 62.057 62.300 0.081 0.000 0.850 387 V CB 1.380 33.241 31.823 0.064 0.000 1.005 387 V HN 0.909 nan 8.190 nan 0.000 0.426 388 M N 1.735 121.383 119.600 0.081 0.000 2.541 388 M HA 0.171 4.651 4.480 0.000 0.000 0.252 388 M C 0.772 177.107 176.300 0.057 0.000 1.125 388 M CA 0.470 55.821 55.300 0.085 0.000 1.091 388 M CB 0.232 32.896 32.600 0.106 0.000 1.420 388 M HN 0.690 nan 8.290 nan 0.000 0.486 389 E N 1.099 121.326 120.200 0.045 0.000 2.318 389 E HA 0.168 4.518 4.350 0.000 0.000 0.265 389 E C 0.123 176.739 176.600 0.027 0.000 1.069 389 E CA -0.369 56.049 56.400 0.030 0.000 0.893 389 E CB 0.635 30.349 29.700 0.023 0.000 1.076 389 E HN 0.029 nan 8.360 nan 0.000 0.414 390 K N 1.082 121.493 120.400 0.018 0.000 2.442 390 K HA -0.017 4.303 4.320 0.000 0.000 0.198 390 K C 1.324 177.933 176.600 0.015 0.000 1.042 390 K CA 0.653 56.949 56.287 0.015 0.000 0.958 390 K CB -0.770 31.734 32.500 0.006 0.000 0.766 390 K HN 0.707 nan 8.250 nan 0.000 0.474 391 G N 2.903 111.712 108.800 0.014 0.000 2.025 391 G HA2 -0.273 3.687 3.960 0.000 0.000 1.017 391 G HA3 -0.273 3.687 3.960 0.000 0.000 1.017 391 G C 0.757 175.664 174.900 0.012 0.000 1.073 391 G CA 1.534 46.642 45.100 0.012 0.000 1.419 391 G HN 0.460 nan 8.290 nan 0.000 0.818 392 E N -3.612 116.595 120.200 0.011 0.000 1.898 392 E HA -0.005 4.345 4.350 0.000 0.000 0.203 392 E C 1.478 178.083 176.600 0.009 0.000 1.004 392 E CA 0.533 56.939 56.400 0.010 0.000 1.292 392 E CB -0.608 29.095 29.700 0.004 0.000 3.886 392 E HN 0.901 nan 8.360 nan 0.000 0.918 393 G N 2.327 111.131 108.800 0.007 0.000 3.581 393 G HA2 0.443 4.403 3.960 0.000 0.000 0.255 393 G HA3 0.443 4.403 3.960 0.000 0.000 0.255 393 G C 0.022 174.926 174.900 0.007 0.000 1.121 393 G CA -0.141 44.962 45.100 0.005 0.000 1.739 393 G HN 0.022 nan 8.290 nan 0.000 0.646 394 L N 0.671 121.901 121.223 0.012 0.000 3.083 394 L HA 0.269 4.609 4.340 0.000 0.000 0.286 394 L C 0.738 177.618 176.870 0.017 0.000 1.307 394 L CA -0.262 54.587 54.840 0.015 0.000 0.897 394 L CB 0.980 43.052 42.059 0.022 0.000 1.306 394 L HN 0.085 nan 8.230 nan 0.000 0.569 395 T N 0.227 114.788 114.554 0.011 0.000 2.739 395 T HA 0.284 4.634 4.350 0.000 0.000 0.298 395 T C 0.296 174.996 174.700 0.000 0.000 0.929 395 T CA -0.342 61.764 62.100 0.009 0.000 1.014 395 T CB 0.202 69.074 68.868 0.006 0.000 0.914 395 T HN 0.197 nan 8.240 nan 0.000 0.509 396 K N 3.878 124.275 120.400 -0.004 0.000 2.180 396 K HA 0.286 4.606 4.320 0.000 0.000 0.251 396 K C -0.155 176.432 176.600 -0.022 0.000 1.014 396 K CA -0.003 56.274 56.287 -0.018 0.000 0.913 396 K CB 0.522 33.004 32.500 -0.031 0.000 1.008 396 K HN 0.673 nan 8.250 nan 0.000 0.490 397 E N 0.986 121.169 120.200 -0.030 0.000 2.246 397 E HA 0.354 4.704 4.350 0.000 0.000 0.266 397 E C -1.490 175.083 176.600 -0.045 0.000 0.880 397 E CA -0.938 55.443 56.400 -0.032 0.000 0.762 397 E CB 2.098 31.782 29.700 -0.025 0.000 1.180 397 E HN 0.184 nan 8.360 nan 0.000 0.416 398 V N 2.832 122.714 119.914 -0.053 0.000 2.555 398 V HA 0.306 4.426 4.120 0.000 0.000 0.302 398 V C -0.592 175.465 176.094 -0.062 0.000 1.038 398 V CA -0.881 61.378 62.300 -0.068 0.000 0.887 398 V CB 1.819 33.587 31.823 -0.092 0.000 0.991 398 V HN 0.623 nan 8.190 nan 0.000 0.434 399 Q N 3.646 123.408 119.800 -0.063 0.000 2.347 399 Q HA 0.576 4.916 4.340 0.000 0.000 0.262 399 Q C -1.281 174.671 176.000 -0.081 0.000 0.980 399 Q CA -0.263 55.509 55.803 -0.052 0.000 0.867 399 Q CB 1.493 30.212 28.738 -0.031 0.000 1.242 399 Q HN 0.469 nan 8.270 nan 0.000 0.453 400 L N 3.576 124.747 121.223 -0.087 0.000 2.307 400 L HA 0.570 4.910 4.340 0.000 0.000 0.284 400 L C -0.803 175.980 176.870 -0.144 0.000 1.023 400 L CA -0.654 54.106 54.840 -0.134 0.000 0.810 400 L CB 1.716 43.693 42.059 -0.137 0.000 1.231 400 L HN 0.391 nan 8.230 nan 0.000 0.423 401 V N 5.299 125.093 119.914 -0.200 0.000 2.378 401 V HA 0.489 4.609 4.120 0.000 0.000 0.288 401 V C 0.128 176.062 176.094 -0.266 0.000 1.016 401 V CA -0.464 61.657 62.300 -0.299 0.000 0.840 401 V CB 1.968 33.624 31.823 -0.278 0.000 0.994 401 V HN 0.433 nan 8.190 nan 0.000 0.431 402 I N 6.793 127.206 120.570 -0.261 0.000 2.418 402 I HA 0.439 4.609 4.170 0.000 0.000 0.287 402 I C -2.649 173.341 176.117 -0.213 0.000 1.008 402 I CA -2.224 58.953 61.300 -0.205 0.000 1.104 402 I CB 2.343 40.247 38.000 -0.160 0.000 1.264 402 I HN 0.359 nan 8.210 nan 0.000 0.438 403 P HA 0.282 nan 4.420 nan 0.000 0.275 403 P C -0.622 176.517 177.300 -0.269 0.000 1.227 403 P CA -0.339 62.640 63.100 -0.202 0.000 0.781 403 P CB 1.391 32.995 31.700 -0.160 0.000 0.906 404 V N 2.192 121.909 119.914 -0.330 0.000 2.663 404 V HA 0.036 4.156 4.120 0.000 0.000 0.286 404 V C 1.213 176.994 176.094 -0.522 0.000 1.085 404 V CA -0.053 61.893 62.300 -0.590 0.000 0.916 404 V CB 1.464 33.001 31.823 -0.477 0.000 1.039 404 V HN 0.672 nan 8.190 nan 0.000 0.453 405 S N 4.977 120.323 115.700 -0.590 0.000 2.423 405 S HA -0.061 4.409 4.470 0.000 0.000 0.231 405 S C 1.390 175.935 174.600 -0.092 0.000 1.014 405 S CA 0.906 58.948 58.200 -0.264 0.000 0.965 405 S CB -0.331 62.785 63.200 -0.140 0.000 0.785 405 S HN 0.558 nan 8.310 nan 0.000 0.495 406 F N 3.342 123.288 119.950 -0.006 0.000 2.057 406 F HA 0.132 4.659 4.527 0.000 0.000 0.307 406 F C 2.439 178.238 175.800 -0.000 0.000 1.537 406 F CA 0.417 58.417 58.000 -0.000 0.000 1.212 406 F CB -1.464 37.538 39.000 0.004 0.000 0.907 406 F HN 0.521 nan 8.300 nan 0.000 0.566 407 S N -3.164 112.692 115.700 0.260 0.000 3.498 407 S HA 0.196 4.666 4.470 0.000 0.000 0.092 407 S C -0.155 174.517 174.600 0.120 0.000 0.723 407 S CA -0.211 58.065 58.200 0.126 0.000 1.369 407 S CB -1.621 61.633 63.200 0.089 0.000 0.733 407 S HN 1.113 nan 8.310 nan 0.000 0.643 408 A N 1.391 124.298 122.820 0.144 0.000 2.318 408 A HA 0.858 5.178 4.320 0.000 0.000 0.317 408 A C -0.733 176.930 177.584 0.131 0.000 1.159 408 A CA -0.568 51.531 52.037 0.104 0.000 0.799 408 A CB 2.026 21.061 19.000 0.060 0.000 1.194 408 A HN 0.939 nan 8.150 nan 0.000 0.479 409 V N 3.067 123.061 119.914 0.132 0.000 2.540 409 V HA 0.542 4.662 4.120 0.000 0.000 0.302 409 V C -1.243 174.940 176.094 0.148 0.000 1.035 409 V CA -0.498 61.892 62.300 0.150 0.000 0.873 409 V CB 1.641 33.575 31.823 0.184 0.000 0.992 409 V HN 0.821 nan 8.190 nan 0.000 0.428 410 F N 7.092 127.027 119.950 -0.026 0.000 2.415 410 F HA 0.677 5.204 4.527 0.000 0.000 0.348 410 F C -0.323 175.460 175.800 -0.028 0.000 1.119 410 F CA -0.686 57.293 58.000 -0.035 0.000 1.069 410 F CB 0.902 39.869 39.000 -0.055 0.000 1.124 410 F HN 0.333 nan 8.300 nan 0.000 0.472 411 I N 6.738 126.918 120.570 -0.649 0.000 2.362 411 I HA 0.320 4.490 4.170 0.000 0.000 0.289 411 I C -0.579 175.035 176.117 -0.839 0.000 0.994 411 I CA -0.788 60.183 61.300 -0.549 0.000 1.158 411 I CB 1.574 39.400 38.000 -0.290 0.000 1.315 411 I HN 0.513 nan 8.210 nan 0.000 0.451 412 K N 7.359 127.376 120.400 -0.638 0.000 2.235 412 K HA 0.512 4.832 4.320 0.000 0.000 0.266 412 K C -0.832 175.596 176.600 -0.287 0.000 0.980 412 K CA -0.706 55.303 56.287 -0.463 0.000 0.849 412 K CB 1.536 33.870 32.500 -0.277 0.000 1.098 412 K HN 0.594 nan 8.250 nan 0.000 0.445 413 R N 3.666 124.016 120.500 -0.250 0.000 2.599 413 R HA 0.249 4.589 4.340 0.000 0.000 0.295 413 R C -1.146 175.028 176.300 -0.209 0.000 0.963 413 R CA -0.493 55.474 56.100 -0.221 0.000 0.883 413 R CB 1.444 31.638 30.300 -0.177 0.000 1.171 413 R HN 0.653 nan 8.270 nan 0.000 0.450 414 Q N 4.131 123.768 119.800 -0.272 0.000 2.337 414 Q HA 0.494 4.835 4.340 0.000 0.000 0.266 414 Q C -0.812 175.081 176.000 -0.179 0.000 1.023 414 Q CA -0.776 54.896 55.803 -0.217 0.000 0.829 414 Q CB 2.923 31.550 28.738 -0.184 0.000 1.306 414 Q HN 0.521 nan 8.270 nan 0.000 0.449 415 I N 1.876 122.488 120.570 0.069 0.000 2.466 415 I HA 0.445 4.615 4.170 0.000 0.000 0.289 415 I C -0.944 175.375 176.117 0.336 0.000 1.026 415 I CA -1.029 60.392 61.300 0.201 0.000 1.078 415 I CB 2.084 40.214 38.000 0.218 0.000 1.249 415 I HN 0.274 nan 8.210 nan 0.000 0.429 416 V N 6.937 127.090 119.914 0.398 0.000 2.540 416 V HA 0.575 4.695 4.120 0.000 0.000 0.302 416 V C -0.318 175.947 176.094 0.284 0.000 1.035 416 V CA -0.461 62.042 62.300 0.337 0.000 0.873 416 V CB 1.660 33.675 31.823 0.320 0.000 0.992 416 V HN 1.021 nan 8.190 nan 0.000 0.428 417 N N 2.116 120.956 118.700 0.232 0.000 3.588 417 N HA 0.281 5.021 4.740 0.000 0.000 0.340 417 N C -0.136 175.439 175.510 0.108 0.000 1.609 417 N CA -0.720 52.426 53.050 0.161 0.000 0.811 417 N CB 1.187 39.755 38.487 0.136 0.000 2.184 417 N HN 0.243 nan 8.380 nan 0.000 0.577 418 E N 0.000 120.235 120.200 0.058 0.000 2.418 418 E HA -0.127 4.223 4.350 0.000 0.000 0.197 418 E C 1.051 177.639 176.600 -0.020 0.000 1.026 418 E CA 1.037 57.465 56.400 0.047 0.000 0.862 418 E CB 0.055 29.779 29.700 0.039 0.000 0.799 418 E HN 0.544 nan 8.360 nan 0.000 0.518 419 Q N -1.093 118.629 119.800 -0.130 0.000 2.442 419 Q HA 0.060 4.400 4.340 0.000 0.000 0.228 419 Q C -0.157 175.695 176.000 -0.247 0.000 0.902 419 Q CA 0.165 55.776 55.803 -0.320 0.000 0.933 419 Q CB 0.679 29.004 28.738 -0.688 0.000 1.071 419 Q HN 0.186 nan 8.270 nan 0.000 0.562 420 Y N -1.257 119.073 120.300 0.050 0.000 2.429 420 Y HA 0.445 4.995 4.550 0.000 0.000 0.342 420 Y C 0.823 176.787 175.900 0.106 0.000 1.004 420 Y CA -0.476 57.664 58.100 0.066 0.000 1.075 420 Y CB 2.311 40.806 38.460 0.059 0.000 1.214 420 Y HN 0.265 nan 8.280 nan 0.000 0.455 421 G N 2.266 111.237 108.800 0.285 0.000 2.153 421 G HA2 -0.365 3.595 3.960 0.000 0.000 0.252 421 G HA3 -0.365 3.595 3.960 0.000 0.000 0.252 421 G C -0.328 174.720 174.900 0.246 0.000 0.994 421 G CA 0.320 45.546 45.100 0.210 0.000 0.698 421 G HN 0.732 nan 8.290 nan 0.000 0.521 422 N N -0.187 118.636 118.700 0.206 0.000 2.800 422 N HA 0.628 5.368 4.740 0.000 0.000 0.240 422 N C 1.401 177.000 175.510 0.148 0.000 1.096 422 N CA 0.330 53.484 53.050 0.173 0.000 0.877 422 N CB 0.332 38.911 38.487 0.154 0.000 1.138 422 N HN 0.305 nan 8.380 nan 0.000 0.509 423 A N 2.265 125.177 122.820 0.154 0.000 1.969 423 A HA -0.132 4.188 4.320 0.000 0.000 0.218 423 A C 1.818 179.443 177.584 0.068 0.000 1.169 423 A CA 0.634 52.788 52.037 0.195 0.000 0.635 423 A CB -0.655 18.581 19.000 0.392 0.000 0.810 423 A HN 0.903 nan 8.150 nan 0.000 0.445 424 W N 1.000 121.997 121.300 -0.504 0.000 2.338 424 W HA -0.217 4.443 4.660 0.000 0.000 0.304 424 W C 2.312 178.786 176.519 -0.074 0.000 1.212 424 W CA 2.024 58.959 57.345 -0.685 0.000 1.264 424 W CB -0.209 28.823 29.460 -0.714 0.000 1.142 424 W HN 0.331 nan 8.180 nan 0.000 0.512 425 R N -0.168 120.296 120.500 -0.060 0.000 2.075 425 R HA -0.152 4.188 4.340 0.000 0.000 0.232 425 R C 1.908 178.130 176.300 -0.130 0.000 1.126 425 R CA 2.235 58.223 56.100 -0.187 0.000 0.963 425 R CB -0.698 29.578 30.300 -0.039 0.000 0.858 425 R HN 0.168 nan 8.270 nan 0.000 0.435 426 V N -0.185 119.728 119.914 -0.001 0.000 2.427 426 V HA -0.199 3.921 4.120 0.000 0.000 0.248 426 V C 1.886 178.017 176.094 0.061 0.000 1.051 426 V CA 1.664 63.983 62.300 0.032 0.000 1.048 426 V CB -0.733 31.147 31.823 0.096 0.000 0.666 426 V HN 0.562 nan 8.190 nan 0.000 0.456 427 W N 1.688 122.970 121.300 -0.031 0.000 2.338 427 W HA -0.212 4.448 4.660 0.000 0.000 0.304 427 W C 2.338 178.804 176.519 -0.088 0.000 1.212 427 W CA 1.932 59.296 57.345 0.031 0.000 1.264 427 W CB -0.153 29.475 29.460 0.279 0.000 1.142 427 W HN 0.104 nan 8.180 nan 0.000 0.512 428 K N -0.123 120.042 120.400 -0.391 0.000 2.057 428 K HA -0.214 4.106 4.320 0.000 0.000 0.206 428 K C 2.041 178.415 176.600 -0.376 0.000 1.050 428 K CA 1.880 57.826 56.287 -0.568 0.000 0.935 428 K CB -0.538 31.625 32.500 -0.562 0.000 0.715 428 K HN 0.332 nan 8.250 nan 0.000 0.439 429 Q N 0.336 119.989 119.800 -0.245 0.000 2.234 429 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 429 Q C 1.796 177.703 176.000 -0.155 0.000 0.980 429 Q CA 1.280 56.984 55.803 -0.166 0.000 0.869 429 Q CB -0.129 28.547 28.738 -0.103 0.000 0.912 429 Q HN 0.341 nan 8.270 nan 0.000 0.436 430 M N -1.035 118.461 119.600 -0.173 0.000 2.659 430 M HA 0.059 4.539 4.480 0.000 0.000 0.243 430 M C 0.777 176.959 176.300 -0.196 0.000 1.111 430 M CA 0.795 56.010 55.300 -0.142 0.000 1.070 430 M CB 0.435 32.990 32.600 -0.075 0.000 1.525 430 M HN 0.390 nan 8.290 nan 0.000 0.517 431 G N 1.448 110.081 108.800 -0.278 0.000 2.132 431 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 431 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 431 G C -0.012 174.635 174.900 -0.421 0.000 1.000 431 G CA -0.212 44.721 45.100 -0.279 0.000 0.693 431 G HN 0.525 nan 8.290 nan 0.000 0.515 432 R N -1.766 118.264 120.500 -0.784 0.000 3.127 432 R HA -0.159 4.181 4.340 0.000 0.000 0.247 432 R C -2.161 173.842 176.300 -0.494 0.000 0.896 432 R CA 0.832 56.150 56.100 -1.304 0.000 0.624 432 R CB -1.772 27.841 30.300 -1.146 0.000 1.154 432 R HN 0.532 nan 8.270 nan 0.000 0.474 433 P HA -0.023 nan 4.420 nan 0.000 0.267 433 P C 0.332 177.752 177.300 0.200 0.000 1.205 433 P CA 0.176 63.296 63.100 0.034 0.000 0.765 433 P CB 0.608 32.359 31.700 0.084 0.000 0.828 434 R N 2.026 122.446 120.500 -0.134 0.000 2.075 434 R HA 0.008 4.348 4.340 0.000 0.000 0.232 434 R C 0.402 176.330 176.300 -0.620 0.000 1.126 434 R CA 1.378 57.155 56.100 -0.538 0.000 0.963 434 R CB -0.181 29.349 30.300 -1.282 0.000 0.858 434 R HN 0.501 nan 8.270 nan 0.000 0.435 435 F N 1.584 121.633 119.950 0.164 0.000 2.622 435 F HA 0.333 4.860 4.527 0.000 0.000 0.338 435 F C -1.999 173.861 175.800 0.100 0.000 1.334 435 F CA -2.247 55.824 58.000 0.119 0.000 1.179 435 F CB 0.783 39.833 39.000 0.084 0.000 1.471 435 F HN -0.122 nan 8.300 nan 0.000 0.576 436 P HA 0.126 nan 4.420 nan 0.000 0.272 436 P C 0.161 177.493 177.300 0.053 0.000 1.223 436 P CA -0.124 63.039 63.100 0.105 0.000 0.784 436 P CB 1.232 32.982 31.700 0.083 0.000 0.923 437 S N 1.690 117.415 115.700 0.041 0.000 2.587 437 S HA 0.101 4.572 4.470 0.000 0.000 0.260 437 S C 1.398 175.979 174.600 -0.033 0.000 1.353 437 S CA -0.340 57.872 58.200 0.019 0.000 0.995 437 S CB 0.592 63.808 63.200 0.026 0.000 0.912 437 S HN 0.379 nan 8.310 nan 0.000 0.568 438 R N 0.944 121.430 120.500 -0.023 0.000 2.091 438 R HA -0.161 4.179 4.340 0.000 0.000 0.238 438 R C 2.734 179.017 176.300 -0.028 0.000 1.136 438 R CA 2.418 58.496 56.100 -0.036 0.000 0.959 438 R CB -0.497 29.801 30.300 -0.004 0.000 0.856 438 R HN 0.804 nan 8.270 nan 0.000 0.437 439 Q N -0.250 119.547 119.800 -0.006 0.000 2.079 439 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 439 Q C 2.243 178.248 176.000 0.007 0.000 0.974 439 Q CA 1.376 57.182 55.803 0.005 0.000 0.840 439 Q CB -0.221 28.524 28.738 0.012 0.000 0.898 439 Q HN 0.346 nan 8.270 nan 0.000 0.430 440 A N 1.013 123.838 122.820 0.008 0.000 1.908 440 A HA -0.153 4.167 4.320 0.000 0.000 0.218 440 A C 2.417 180.011 177.584 0.017 0.000 1.181 440 A CA 1.506 53.559 52.037 0.027 0.000 0.627 440 A CB -0.844 18.181 19.000 0.042 0.000 0.818 440 A HN 0.219 nan 8.150 nan 0.000 0.445 441 V N -0.103 119.781 119.914 -0.049 0.000 2.407 441 V HA -0.261 3.859 4.120 0.000 0.000 0.248 441 V C 2.422 178.497 176.094 -0.031 0.000 1.055 441 V CA 2.285 64.523 62.300 -0.103 0.000 1.049 441 V CB -0.747 30.881 31.823 -0.324 0.000 0.662 441 V HN 0.642 nan 8.190 nan 0.000 0.455 442 E N -0.304 119.889 120.200 -0.013 0.000 2.051 442 E HA -0.192 4.158 4.350 0.000 0.000 0.192 442 E C 2.320 178.942 176.600 0.036 0.000 0.991 442 E CA 1.808 58.217 56.400 0.015 0.000 0.799 442 E CB -0.285 29.425 29.700 0.016 0.000 0.748 442 E HN 0.556 nan 8.360 nan 0.000 0.449 443 T N 1.679 116.258 114.554 0.041 0.000 2.665 443 T HA -0.178 4.172 4.350 0.000 0.000 0.268 443 T C 1.922 176.673 174.700 0.084 0.000 1.035 443 T CA 1.024 63.159 62.100 0.059 0.000 1.151 443 T CB -0.279 68.623 68.868 0.057 0.000 0.862 443 T HN 0.101 nan 8.240 nan 0.000 0.438 444 L N 0.357 121.640 121.223 0.099 0.000 2.079 444 L HA -0.126 4.214 4.340 0.000 0.000 0.210 444 L C 2.857 179.802 176.870 0.125 0.000 1.081 444 L CA 1.400 56.327 54.840 0.145 0.000 0.752 444 L CB -0.527 41.638 42.059 0.176 0.000 0.896 444 L HN 0.190 nan 8.230 nan 0.000 0.433 445 R N 0.031 120.580 120.500 0.082 0.000 2.081 445 R HA -0.198 4.142 4.340 0.000 0.000 0.235 445 R C 2.350 178.698 176.300 0.081 0.000 1.131 445 R CA 1.622 57.762 56.100 0.067 0.000 0.960 445 R CB -0.078 30.247 30.300 0.041 0.000 0.856 445 R HN 0.453 nan 8.270 nan 0.000 0.436 446 Q N -0.557 119.290 119.800 0.079 0.000 2.050 446 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 446 Q C 2.151 178.213 176.000 0.104 0.000 0.980 446 Q CA 1.615 57.467 55.803 0.082 0.000 0.840 446 Q CB 0.006 28.788 28.738 0.073 0.000 0.898 446 Q HN 0.203 nan 8.270 nan 0.000 0.424 447 V N 0.807 120.792 119.914 0.118 0.000 2.626 447 V HA -0.172 3.948 4.120 0.000 0.000 0.252 447 V C 1.992 178.185 176.094 0.165 0.000 1.067 447 V CA 1.482 63.866 62.300 0.140 0.000 1.081 447 V CB -0.518 31.385 31.823 0.134 0.000 0.686 447 V HN 0.369 nan 8.190 nan 0.000 0.468 448 A N -1.093 121.829 122.820 0.169 0.000 2.216 448 A HA -0.049 4.271 4.320 0.000 0.000 0.214 448 A C 1.164 178.885 177.584 0.229 0.000 1.160 448 A CA 0.531 52.698 52.037 0.216 0.000 0.725 448 A CB -0.261 18.855 19.000 0.193 0.000 0.784 448 A HN 0.520 nan 8.150 nan 0.000 0.472 449 Q N 0.362 120.244 119.800 0.137 0.000 2.314 449 Q HA 0.311 4.651 4.340 0.000 0.000 0.258 449 Q C -2.567 173.421 176.000 -0.020 0.000 0.954 449 Q CA -2.441 53.397 55.803 0.059 0.000 0.890 449 Q CB -0.019 28.761 28.738 0.070 0.000 1.210 449 Q HN 0.174 nan 8.270 nan 0.000 0.410 450 P HA -0.037 nan 4.420 nan 0.000 0.269 450 P C -0.306 177.010 177.300 0.027 0.000 1.209 450 P CA 0.078 63.150 63.100 -0.048 0.000 0.776 450 P CB 0.401 32.122 31.700 0.036 0.000 0.876 451 H N 2.339 121.354 119.070 -0.091 0.000 2.803 451 H HA 0.188 4.744 4.556 0.000 0.000 0.330 451 H C -0.845 174.376 175.328 -0.178 0.000 1.057 451 H CA 0.007 55.895 56.048 -0.267 0.000 1.458 451 H CB 0.535 29.851 29.762 -0.744 0.000 1.470 451 H HN 0.063 nan 8.280 nan 0.000 0.560 452 V N 7.577 127.122 119.914 -0.615 0.000 2.459 452 V HA 0.317 4.437 4.120 0.000 0.000 0.295 452 V C 0.109 175.903 176.094 -0.499 0.000 1.029 452 V CA -0.587 61.472 62.300 -0.402 0.000 0.874 452 V CB 1.491 33.178 31.823 -0.227 0.000 0.985 452 V HN 0.753 nan 8.190 nan 0.000 0.438 453 M N 4.065 123.484 119.600 -0.301 0.000 2.530 453 M HA 0.702 5.182 4.480 0.000 0.000 0.307 453 M C -0.425 175.763 176.300 -0.187 0.000 1.161 453 M CA -0.381 54.793 55.300 -0.211 0.000 0.903 453 M CB 2.813 35.340 32.600 -0.121 0.000 1.711 453 M HN 0.819 nan 8.290 nan 0.000 0.451 454 T N -0.863 113.600 114.554 -0.152 0.000 2.903 454 T HA 0.844 5.194 4.350 0.000 0.000 0.299 454 T C -1.190 173.418 174.700 -0.153 0.000 1.093 454 T CA -0.829 61.136 62.100 -0.224 0.000 1.002 454 T CB 2.566 71.392 68.868 -0.069 0.000 1.127 454 T HN 0.859 nan 8.240 nan 0.000 0.488 455 E N 0.878 120.937 120.200 -0.236 0.000 2.423 455 E HA 0.414 4.764 4.350 0.000 0.000 0.280 455 E C -1.515 175.069 176.600 -0.027 0.000 1.030 455 E CA -1.066 55.287 56.400 -0.077 0.000 0.812 455 E CB 1.760 31.422 29.700 -0.064 0.000 1.313 455 E HN 0.744 nan 8.360 nan 0.000 0.456 456 Q N 1.442 121.285 119.800 0.072 0.000 2.245 456 Q HA 0.469 4.809 4.340 0.000 0.000 0.256 456 Q C -1.137 174.891 176.000 0.046 0.000 0.942 456 Q CA -0.800 55.064 55.803 0.102 0.000 0.896 456 Q CB 1.692 30.500 28.738 0.115 0.000 1.272 456 Q HN 0.536 nan 8.270 nan 0.000 0.442 457 R N 2.005 122.534 120.500 0.048 0.000 2.621 457 R HA 0.420 4.760 4.340 0.000 0.000 0.284 457 R C -1.436 174.894 176.300 0.049 0.000 0.998 457 R CA -0.765 55.356 56.100 0.035 0.000 0.895 457 R CB 1.528 31.838 30.300 0.018 0.000 1.195 457 R HN 0.591 nan 8.270 nan 0.000 0.450 458 R N 2.196 122.721 120.500 0.041 0.000 2.441 458 R HA 0.415 4.755 4.340 0.000 0.000 0.284 458 R C -0.831 175.494 176.300 0.043 0.000 1.070 458 R CA 0.221 56.347 56.100 0.044 0.000 1.047 458 R CB 1.428 31.748 30.300 0.034 0.000 1.016 458 R HN 0.669 nan 8.270 nan 0.000 0.477 459 A N 4.043 126.890 122.820 0.046 0.000 3.157 459 A HA 0.151 4.471 4.320 0.000 0.000 0.276 459 A C -0.057 177.539 177.584 0.019 0.000 1.524 459 A CA -0.338 51.716 52.037 0.028 0.000 1.236 459 A CB -0.282 18.732 19.000 0.023 0.000 1.173 459 A HN 0.743 nan 8.150 nan 0.000 0.595 460 T N 0.645 115.219 114.554 0.033 0.000 2.822 460 T HA 0.186 4.536 4.350 0.000 0.000 0.288 460 T C 0.379 175.096 174.700 0.029 0.000 0.991 460 T CA 1.524 63.644 62.100 0.033 0.000 1.176 460 T CB -0.496 68.395 68.868 0.039 0.000 0.951 460 T HN 0.751 nan 8.240 nan 0.000 0.526 461 D N 2.940 123.347 120.400 0.012 0.000 3.059 461 D HA -0.139 4.501 4.640 0.000 0.000 0.208 461 D C 0.750 177.034 176.300 -0.027 0.000 1.079 461 D CA 1.693 55.694 54.000 0.001 0.000 0.986 461 D CB -1.439 39.373 40.800 0.020 0.000 1.090 461 D HN 1.158 nan 8.370 nan 0.000 0.428 462 G N -1.318 107.459 108.800 -0.039 0.000 2.176 462 G HA2 -0.121 3.839 3.960 0.000 0.000 0.252 462 G HA3 -0.121 3.839 3.960 0.000 0.000 0.252 462 G C 0.121 174.949 174.900 -0.120 0.000 1.024 462 G CA 0.346 45.399 45.100 -0.078 0.000 0.755 462 G HN 0.827 nan 8.290 nan 0.000 0.507 463 V N 0.533 120.378 119.914 -0.115 0.000 3.087 463 V HA 0.742 4.862 4.120 0.000 0.000 0.306 463 V C -0.744 175.243 176.094 -0.178 0.000 1.187 463 V CA -1.000 61.190 62.300 -0.183 0.000 0.999 463 V CB 2.330 34.014 31.823 -0.230 0.000 1.049 463 V HN 0.351 nan 8.190 nan 0.000 0.431 464 I N 3.043 123.476 120.570 -0.229 0.000 2.436 464 I HA 0.538 4.709 4.170 0.000 0.000 0.289 464 I C -1.053 174.923 176.117 -0.235 0.000 1.010 464 I CA -0.336 60.872 61.300 -0.153 0.000 1.098 464 I CB 1.589 39.545 38.000 -0.073 0.000 1.266 464 I HN 0.765 nan 8.210 nan 0.000 0.434 465 H N 7.217 126.254 119.070 -0.055 0.000 2.705 465 H HA 0.473 5.029 4.556 0.000 0.000 0.291 465 H C -0.673 174.620 175.328 -0.059 0.000 1.085 465 H CA -0.144 55.868 56.048 -0.060 0.000 1.357 465 H CB 1.002 30.732 29.762 -0.053 0.000 1.419 465 H HN 0.404 nan 8.280 nan 0.000 0.462 466 L N 2.932 124.160 121.223 0.008 0.000 2.313 466 L HA 0.395 4.735 4.340 0.000 0.000 0.283 466 L C -0.258 176.599 176.870 -0.022 0.000 1.013 466 L CA -0.728 54.100 54.840 -0.020 0.000 0.816 466 L CB 1.474 43.498 42.059 -0.059 0.000 1.236 466 L HN 0.599 nan 8.230 nan 0.000 0.419 467 S N 3.469 119.157 115.700 -0.020 0.000 2.456 467 S HA 0.691 5.161 4.470 0.000 0.000 0.316 467 S C -0.649 173.931 174.600 -0.034 0.000 1.089 467 S CA -0.712 57.472 58.200 -0.027 0.000 1.101 467 S CB 1.611 64.799 63.200 -0.020 0.000 0.995 467 S HN 0.503 nan 8.310 nan 0.000 0.468 468 I N 3.017 123.562 120.570 -0.042 0.000 2.382 468 I HA 0.575 4.745 4.170 0.000 0.000 0.285 468 I C -1.088 175.010 176.117 -0.032 0.000 1.007 468 I CA -0.714 60.561 61.300 -0.042 0.000 1.142 468 I CB 1.319 39.283 38.000 -0.061 0.000 1.289 468 I HN 0.491 nan 8.210 nan 0.000 0.453 469 V N 7.994 127.898 119.914 -0.016 0.000 2.530 469 V HA 0.334 4.454 4.120 0.000 0.000 0.282 469 V C 0.158 176.255 176.094 0.005 0.000 1.048 469 V CA -0.311 61.986 62.300 -0.006 0.000 0.997 469 V CB 1.071 32.896 31.823 0.003 0.000 0.987 469 V HN 0.601 nan 8.190 nan 0.000 0.477 470 L N 5.262 126.489 121.223 0.005 0.000 2.343 470 L HA 0.474 4.814 4.340 0.000 0.000 0.278 470 L C 0.566 177.455 176.870 0.032 0.000 0.996 470 L CA -0.191 54.663 54.840 0.023 0.000 0.831 470 L CB 1.978 44.041 42.059 0.007 0.000 1.232 470 L HN 0.812 nan 8.230 nan 0.000 0.413 471 S N 2.296 118.024 115.700 0.047 0.000 2.641 471 S HA 0.234 4.704 4.470 0.000 0.000 0.261 471 S C 0.077 174.708 174.600 0.052 0.000 1.257 471 S CA -0.730 57.493 58.200 0.038 0.000 0.983 471 S CB 0.819 64.034 63.200 0.026 0.000 0.990 471 S HN 0.581 nan 8.310 nan 0.000 0.572 472 K N 1.049 121.476 120.400 0.044 0.000 2.466 472 K HA -0.067 4.253 4.320 0.000 0.000 0.278 472 K C -0.243 176.406 176.600 0.082 0.000 1.048 472 K CA 0.510 56.831 56.287 0.057 0.000 1.088 472 K CB -0.510 32.017 32.500 0.045 0.000 0.884 472 K HN 0.652 nan 8.250 nan 0.000 0.478 473 N N 1.886 120.650 118.700 0.106 0.000 2.741 473 N HA -0.218 4.522 4.740 0.000 0.000 0.250 473 N C -0.591 175.015 175.510 0.161 0.000 1.115 473 N CA 1.197 54.329 53.050 0.138 0.000 0.724 473 N CB -0.976 37.583 38.487 0.119 0.000 1.090 473 N HN 0.811 nan 8.380 nan 0.000 0.558 474 E N 0.473 120.768 120.200 0.159 0.000 2.373 474 E HA 0.342 4.692 4.350 0.000 0.000 0.267 474 E C -0.503 176.247 176.600 0.251 0.000 1.032 474 E CA -0.357 56.155 56.400 0.186 0.000 0.889 474 E CB 0.830 30.618 29.700 0.146 0.000 0.984 474 E HN 0.049 nan 8.360 nan 0.000 0.425 475 V N 3.640 123.737 119.914 0.305 0.000 2.540 475 V HA 0.442 4.562 4.120 0.000 0.000 0.302 475 V C -0.141 176.181 176.094 0.380 0.000 1.035 475 V CA -0.737 61.797 62.300 0.390 0.000 0.873 475 V CB 1.801 33.888 31.823 0.440 0.000 0.992 475 V HN 0.788 nan 8.190 nan 0.000 0.428 476 T N 4.615 119.283 114.554 0.190 0.000 2.916 476 T HA 0.634 4.984 4.350 0.000 0.000 0.298 476 T C -1.447 173.028 174.700 -0.375 0.000 1.031 476 T CA -0.385 61.651 62.100 -0.106 0.000 0.993 476 T CB 1.297 70.133 68.868 -0.052 0.000 1.045 476 T HN 0.559 nan 8.240 nan 0.000 0.454 477 L N 6.270 126.970 121.223 -0.872 0.000 2.295 477 L HA 0.760 5.100 4.340 0.000 0.000 0.285 477 L C -1.222 175.400 176.870 -0.414 0.000 1.035 477 L CA -0.278 54.150 54.840 -0.688 0.000 0.806 477 L CB 0.741 42.238 42.059 -0.936 0.000 1.214 477 L HN 0.667 nan 8.230 nan 0.000 0.426 478 I N 4.663 125.064 120.570 -0.281 0.000 2.389 478 I HA 0.396 4.566 4.170 0.000 0.000 0.288 478 I C -0.508 175.505 176.117 -0.174 0.000 0.999 478 I CA -0.373 60.798 61.300 -0.214 0.000 1.129 478 I CB 1.627 39.522 38.000 -0.174 0.000 1.288 478 I HN 0.615 nan 8.210 nan 0.000 0.444 479 E N 6.824 126.928 120.200 -0.161 0.000 2.187 479 E HA 0.610 4.960 4.350 0.000 0.000 0.268 479 E C -1.028 175.514 176.600 -0.097 0.000 0.896 479 E CA -0.608 55.730 56.400 -0.104 0.000 0.766 479 E CB 2.780 32.436 29.700 -0.073 0.000 1.142 479 E HN 0.441 nan 8.360 nan 0.000 0.408 480 I N 4.141 124.694 120.570 -0.030 0.000 2.411 480 I HA 0.196 4.366 4.170 0.000 0.000 0.284 480 I C -0.388 175.792 176.117 0.105 0.000 1.012 480 I CA -0.562 60.750 61.300 0.019 0.000 1.119 480 I CB 0.998 39.018 38.000 0.032 0.000 1.261 480 I HN 0.449 nan 8.210 nan 0.000 0.448 481 E N 6.199 126.441 120.200 0.071 0.000 2.312 481 E HA 0.296 4.646 4.350 0.000 0.000 0.267 481 E C -1.038 175.418 176.600 -0.241 0.000 0.894 481 E CA -1.046 55.324 56.400 -0.050 0.000 0.773 481 E CB 1.990 31.696 29.700 0.009 0.000 1.241 481 E HN 0.469 nan 8.360 nan 0.000 0.432 482 Q N 1.207 120.530 119.800 -0.794 0.000 2.274 482 Q HA 0.137 4.477 4.340 0.000 0.000 0.280 482 Q C -0.657 175.158 176.000 -0.308 0.000 1.047 482 Q CA -0.177 55.105 55.803 -0.869 0.000 0.907 482 Q CB 0.714 28.758 28.738 -1.157 0.000 1.171 482 Q HN 0.362 nan 8.270 nan 0.000 0.381 483 V N 6.286 126.110 119.914 -0.150 0.000 2.455 483 V HA 0.184 4.304 4.120 0.000 0.000 0.273 483 V C 0.130 176.177 176.094 -0.078 0.000 1.045 483 V CA -0.032 62.221 62.300 -0.078 0.000 0.976 483 V CB 0.911 32.727 31.823 -0.011 0.000 0.993 483 V HN 0.735 nan 8.190 nan 0.000 0.475 484 R N 3.074 123.528 120.500 -0.078 0.000 2.346 484 R HA 0.286 4.626 4.340 0.000 0.000 0.309 484 R C -0.735 175.547 176.300 -0.030 0.000 1.119 484 R CA -0.714 55.358 56.100 -0.048 0.000 1.112 484 R CB 0.716 30.985 30.300 -0.052 0.000 1.132 484 R HN 0.627 nan 8.270 nan 0.000 0.538 485 D N 2.260 122.653 120.400 -0.013 0.000 2.371 485 D HA -0.016 4.624 4.640 0.000 0.000 0.256 485 D C 0.350 176.666 176.300 0.026 0.000 1.193 485 D CA 0.269 54.269 54.000 -0.001 0.000 0.881 485 D CB 0.892 41.694 40.800 0.004 0.000 1.143 485 D HN 0.450 nan 8.370 nan 0.000 0.473 486 E N 1.379 121.614 120.200 0.057 0.000 2.463 486 E HA -0.038 4.312 4.350 0.000 0.000 0.193 486 E C 1.499 178.250 176.600 0.251 0.000 1.041 486 E CA 0.031 56.507 56.400 0.127 0.000 0.879 486 E CB 0.371 30.160 29.700 0.148 0.000 0.997 486 E HN 0.546 nan 8.360 nan 0.000 0.478 487 T N -0.466 114.177 114.554 0.148 0.000 2.915 487 T HA -0.146 4.204 4.350 0.000 0.000 0.269 487 T C 2.092 176.919 174.700 0.211 0.000 1.071 487 T CA 1.545 63.737 62.100 0.153 0.000 1.132 487 T CB -0.172 68.649 68.868 -0.077 0.000 0.878 487 T HN 0.177 nan 8.240 nan 0.000 0.479 488 S N 1.574 117.349 115.700 0.126 0.000 2.419 488 S HA -0.158 4.312 4.470 0.000 0.000 0.235 488 S C 2.266 176.916 174.600 0.084 0.000 1.019 488 S CA 1.742 59.996 58.200 0.090 0.000 0.982 488 S CB -1.610 61.619 63.200 0.048 0.000 0.789 488 S HN 0.825 nan 8.310 nan 0.000 0.490 489 T N -2.199 112.400 114.554 0.074 0.000 3.051 489 T HA -0.001 4.349 4.350 0.000 0.000 0.269 489 T C 0.328 174.965 174.700 -0.105 0.000 1.127 489 T CA 0.257 62.330 62.100 -0.045 0.000 1.107 489 T CB -0.845 67.939 68.868 -0.139 0.000 0.898 489 T HN 0.488 nan 8.240 nan 0.000 0.517 490 Y N 2.275 122.564 120.300 -0.018 0.000 2.767 490 Y HA 0.473 5.023 4.550 0.000 0.000 0.354 490 Y C 0.303 176.195 175.900 -0.014 0.000 1.292 490 Y CA -1.296 56.793 58.100 -0.019 0.000 1.749 490 Y CB -0.505 37.942 38.460 -0.023 0.000 1.841 490 Y HN -0.028 nan 8.280 nan 0.000 0.454 491 V N 1.737 121.692 119.914 0.068 0.000 2.493 491 V HA 0.179 4.299 4.120 0.000 0.000 0.292 491 V C 1.228 177.354 176.094 0.053 0.000 1.016 491 V CA 1.320 63.649 62.300 0.049 0.000 1.097 491 V CB 0.228 32.060 31.823 0.015 0.000 0.947 491 V HN 0.989 nan 8.190 nan 0.000 0.479 492 G N 3.999 112.829 108.800 0.050 0.000 2.195 492 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 492 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 492 G C 0.198 175.124 174.900 0.043 0.000 0.984 492 G CA 0.117 45.240 45.100 0.039 0.000 0.633 492 G HN 0.794 nan 8.290 nan 0.000 0.525 493 L N 1.078 122.340 121.223 0.065 0.000 2.593 493 L HA 0.428 4.768 4.340 0.000 0.000 0.287 493 L C -0.375 176.502 176.870 0.011 0.000 1.243 493 L CA 0.896 55.761 54.840 0.042 0.000 0.890 493 L CB 0.550 42.631 42.059 0.036 0.000 1.134 493 L HN 0.200 nan 8.230 nan 0.000 0.502 494 D N 3.045 123.446 120.400 0.001 0.000 2.318 494 D HA 0.115 4.755 4.640 0.000 0.000 0.233 494 D C 0.072 176.371 176.300 -0.002 0.000 1.348 494 D CA -0.436 53.564 54.000 0.001 0.000 0.983 494 D CB 0.888 41.695 40.800 0.013 0.000 1.416 494 D HN 0.526 nan 8.370 nan 0.000 0.558 495 D N 1.773 122.162 120.400 -0.017 0.000 2.311 495 D HA -0.060 4.580 4.640 0.000 0.000 0.212 495 D C 1.961 178.297 176.300 0.061 0.000 0.972 495 D CA 0.931 54.924 54.000 -0.012 0.000 0.887 495 D CB 0.117 40.886 40.800 -0.052 0.000 0.915 495 D HN 0.614 nan 8.370 nan 0.000 0.497 496 G N 0.566 109.397 108.800 0.052 0.000 2.559 496 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 496 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 496 G C 1.347 176.282 174.900 0.058 0.000 1.126 496 G CA 0.196 45.334 45.100 0.062 0.000 0.778 496 G HN 0.196 nan 8.290 nan 0.000 0.543 497 E N -0.084 120.146 120.200 0.050 0.000 2.474 497 E HA 0.118 4.468 4.350 0.000 0.000 0.194 497 E C 0.618 177.254 176.600 0.059 0.000 1.041 497 E CA -0.140 56.286 56.400 0.043 0.000 0.874 497 E CB 0.522 30.239 29.700 0.030 0.000 0.914 497 E HN 0.444 nan 8.360 nan 0.000 0.498 498 I N 2.158 122.783 120.570 0.091 0.000 2.441 498 I HA -0.013 4.157 4.170 0.000 0.000 0.287 498 I C 1.011 177.234 176.117 0.177 0.000 1.049 498 I CA -0.363 61.019 61.300 0.136 0.000 1.381 498 I CB 0.915 39.008 38.000 0.155 0.000 1.409 498 I HN -0.180 nan 8.210 nan 0.000 0.523 499 T N 3.963 118.591 114.554 0.124 0.000 2.849 499 T HA -0.043 4.307 4.350 0.000 0.000 0.289 499 T C 1.097 175.796 174.700 -0.002 0.000 1.010 499 T CA 0.576 62.713 62.100 0.063 0.000 1.161 499 T CB 0.195 69.084 68.868 0.036 0.000 0.989 499 T HN 1.214 nan 8.240 nan 0.000 0.523 500 S N 1.629 117.265 115.700 -0.106 0.000 2.769 500 S HA -0.210 4.260 4.470 0.000 0.000 0.264 500 S C 0.062 174.406 174.600 -0.427 0.000 1.288 500 S CA 1.178 59.208 58.200 -0.283 0.000 1.378 500 S CB -2.702 60.258 63.200 -0.401 0.000 1.702 500 S HN 0.908 nan 8.310 nan 0.000 0.656 501 Y N 2.708 123.006 120.300 -0.005 0.000 2.480 501 Y HA 0.721 5.271 4.550 0.000 0.000 0.323 501 Y C 1.269 177.165 175.900 -0.007 0.000 1.267 501 Y CA 0.115 58.211 58.100 -0.007 0.000 1.336 501 Y CB 1.209 39.663 38.460 -0.010 0.000 1.361 501 Y HN 0.559 nan 8.280 nan 0.000 0.518 502 S N 0.000 115.772 115.700 0.120 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.262 58.200 0.104 0.000 1.107 502 S CB 0.000 63.244 63.200 0.074 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517