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 3ldn_1_B DATA FIRST_RESID 26 DATA SEQUENCE DVGTVVGIDL GTTYSCVGVF KNGRVEIIAN DQGNRITPSY VAFTPEGERL DATA SEQUENCE IGDAAKNQLT SNPENTVFDA KRLIGRTWND PSVQQDIKFL PFKVVEKKTK DATA SEQUENCE PYIQVDIGGG QTKTFAPEEI SAMVLTKMKE TAEAYLGKKV THAVVTVPAY DATA SEQUENCE FNDAQRQATK DAGTIAGLNV MRIINEPTAA AIAYGLDKRE GEKNILVFDL DATA SEQUENCE GGGTFDVSLL TIDNGVFEVV ATNGDTHLGG EDFDQRVMEH FIKLYKKKTG DATA SEQUENCE KDVRKDNRAV QKLRREVEKA KRALSSQHQA RIEIESFYEG EDFSETLTRA DATA SEQUENCE KFEELNMDLF RSTMKPVQKV LEDSDLKKSD IDEIVLVGGS TRIPKIQQLV DATA SEQUENCE KEFFNGKEPS RGINPDEAVA YGAAVQAGVL SG 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.187 176.300 -0.189 0.000 2.045 26 D CA 0.000 53.943 54.000 -0.094 0.000 0.868 26 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 27 V N 0.839 120.556 119.914 -0.328 0.000 3.506 27 V HA 0.522 4.641 4.120 -0.001 0.000 0.263 27 V C 1.372 177.332 176.094 -0.224 0.000 1.203 27 V CA 1.742 63.669 62.300 -0.621 0.000 1.133 27 V CB -0.654 30.765 31.823 -0.673 0.000 0.802 27 V HN 0.972 nan 8.190 nan 0.000 0.459 28 G N 1.178 109.914 108.800 -0.108 0.000 2.582 28 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.288 28 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.288 28 G C 0.084 174.974 174.900 -0.017 0.000 1.247 28 G CA 0.341 45.421 45.100 -0.034 0.000 0.972 28 G HN 0.791 nan 8.290 nan 0.000 0.557 29 T N 1.148 115.712 114.554 0.017 0.000 2.723 29 T HA 0.460 4.810 4.350 -0.001 0.000 0.297 29 T C 0.531 175.257 174.700 0.044 0.000 0.925 29 T CA 0.427 62.547 62.100 0.034 0.000 1.030 29 T CB 1.141 70.040 68.868 0.052 0.000 0.905 29 T HN 1.471 nan 8.240 nan 0.000 0.502 30 V N 6.240 126.176 119.914 0.037 0.000 2.686 30 V HA 0.564 4.684 4.120 -0.001 0.000 0.295 30 V C 0.266 176.387 176.094 0.047 0.000 1.055 30 V CA -0.463 61.870 62.300 0.055 0.000 1.050 30 V CB 0.712 32.567 31.823 0.054 0.000 0.984 30 V HN 0.686 nan 8.190 nan 0.000 0.482 31 V N 4.144 124.085 119.914 0.044 0.000 2.716 31 V HA 0.938 5.058 4.120 -0.001 0.000 0.304 31 V C 0.532 176.631 176.094 0.009 0.000 1.053 31 V CA 0.026 62.339 62.300 0.021 0.000 0.984 31 V CB 1.171 33.002 31.823 0.014 0.000 1.021 31 V HN 1.225 nan 8.190 nan 0.000 0.467 32 G N 3.169 111.964 108.800 -0.009 0.000 2.422 32 G HA2 0.691 4.650 3.960 -0.001 0.000 0.317 32 G HA3 0.691 4.650 3.960 -0.001 0.000 0.317 32 G C -0.914 173.973 174.900 -0.021 0.000 1.210 32 G CA -0.632 44.459 45.100 -0.015 0.000 0.930 32 G HN 0.773 nan 8.290 nan 0.000 0.468 33 I N 2.224 122.783 120.570 -0.018 0.000 2.410 33 I HA 0.169 4.338 4.170 -0.001 0.000 0.286 33 I C -0.934 175.169 176.117 -0.023 0.000 1.009 33 I CA -0.850 60.439 61.300 -0.018 0.000 1.111 33 I CB 2.235 40.227 38.000 -0.014 0.000 1.262 33 I HN 0.355 nan 8.210 nan 0.000 0.443 34 D N 7.124 127.512 120.400 -0.019 0.000 2.336 34 D HA 0.146 4.785 4.640 -0.001 0.000 0.249 34 D C -0.811 175.482 176.300 -0.012 0.000 1.213 34 D CA -0.191 53.795 54.000 -0.023 0.000 0.870 34 D CB 1.148 41.942 40.800 -0.010 0.000 1.076 34 D HN 0.217 nan 8.370 nan 0.000 0.483 35 L N 5.287 126.494 121.223 -0.027 0.000 2.360 35 L HA 0.556 4.895 4.340 -0.001 0.000 0.265 35 L C 0.311 177.173 176.870 -0.014 0.000 1.066 35 L CA -0.403 54.430 54.840 -0.012 0.000 0.929 35 L CB 0.700 42.751 42.059 -0.013 0.000 1.306 35 L HN 0.397 nan 8.230 nan 0.000 0.434 36 G N 1.704 110.514 108.800 0.017 0.000 2.504 36 G HA2 0.348 4.307 3.960 -0.001 0.000 0.288 36 G HA3 0.348 4.307 3.960 -0.001 0.000 0.288 36 G C 0.575 175.498 174.900 0.038 0.000 1.182 36 G CA 0.096 45.212 45.100 0.028 0.000 0.894 36 G HN 0.556 nan 8.290 nan 0.000 0.521 37 T N -0.103 114.477 114.554 0.043 0.000 2.708 37 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 37 T C 2.597 177.325 174.700 0.047 0.000 1.037 37 T CA 2.402 64.536 62.100 0.055 0.000 1.146 37 T CB -0.238 68.667 68.868 0.061 0.000 0.865 37 T HN 0.745 nan 8.240 nan 0.000 0.435 38 T N -2.086 112.490 114.554 0.036 0.000 3.026 38 T HA 0.254 4.604 4.350 -0.001 0.000 0.245 38 T C 0.149 174.695 174.700 -0.257 0.000 1.004 38 T CA -0.312 61.752 62.100 -0.060 0.000 1.069 38 T CB -0.007 68.830 68.868 -0.053 0.000 1.005 38 T HN 0.309 nan 8.240 nan 0.000 0.472 39 Y N 0.934 121.282 120.300 0.079 0.000 2.499 39 Y HA 0.719 5.269 4.550 -0.001 0.000 0.347 39 Y C -0.051 175.868 175.900 0.032 0.000 0.987 39 Y CA -1.055 57.079 58.100 0.056 0.000 1.044 39 Y CB 2.625 41.107 38.460 0.036 0.000 1.245 39 Y HN 0.049 nan 8.280 nan 0.000 0.461 40 S N 0.773 116.594 115.700 0.201 0.000 2.648 40 S HA 0.708 5.177 4.470 -0.001 0.000 0.305 40 S C -1.452 173.196 174.600 0.080 0.000 1.094 40 S CA -0.644 57.619 58.200 0.105 0.000 0.983 40 S CB 1.900 65.135 63.200 0.059 0.000 1.101 40 S HN 0.724 nan 8.310 nan 0.000 0.514 41 C N 1.959 121.280 119.300 0.035 0.000 2.782 41 C HA 0.812 5.272 4.460 -0.001 0.000 0.328 41 C C -0.960 174.022 174.990 -0.013 0.000 1.145 41 C CA -0.281 58.743 59.018 0.009 0.000 1.358 41 C CB 0.638 28.382 27.740 0.006 0.000 1.841 41 C HN 0.720 nan 8.230 nan 0.000 0.477 42 V N 5.200 125.092 119.914 -0.036 0.000 2.656 42 V HA 0.967 5.086 4.120 -0.001 0.000 0.307 42 V C 0.118 176.154 176.094 -0.097 0.000 1.051 42 V CA 0.708 62.975 62.300 -0.054 0.000 0.893 42 V CB 1.807 33.603 31.823 -0.046 0.000 0.999 42 V HN 1.267 nan 8.190 nan 0.000 0.426 43 G N 3.634 112.376 108.800 -0.097 0.000 2.619 43 G HA2 0.706 4.665 3.960 -0.001 0.000 0.296 43 G HA3 0.706 4.665 3.960 -0.001 0.000 0.296 43 G C -1.902 172.930 174.900 -0.113 0.000 1.334 43 G CA -0.561 44.454 45.100 -0.140 0.000 0.934 43 G HN 0.987 nan 8.290 nan 0.000 0.476 44 V N 0.657 120.489 119.914 -0.137 0.000 3.007 44 V HA 0.731 4.851 4.120 -0.001 0.000 0.311 44 V C -1.594 174.487 176.094 -0.021 0.000 1.120 44 V CA -1.024 61.248 62.300 -0.047 0.000 0.980 44 V CB 2.170 33.982 31.823 -0.019 0.000 1.033 44 V HN 0.690 nan 8.190 nan 0.000 0.429 45 F N 5.591 125.491 119.950 -0.083 0.000 2.391 45 F HA 0.634 5.160 4.527 -0.002 0.000 0.359 45 F C 0.068 175.852 175.800 -0.028 0.000 1.122 45 F CA -0.004 57.949 58.000 -0.078 0.000 1.120 45 F CB 0.535 39.491 39.000 -0.073 0.000 1.142 45 F HN 0.340 nan 8.300 nan 0.000 0.483 46 K N 4.776 125.007 120.400 -0.282 0.000 2.501 46 K HA 0.214 4.533 4.320 -0.001 0.000 0.252 46 K C -0.475 175.993 176.600 -0.221 0.000 0.934 46 K CA -0.686 55.529 56.287 -0.119 0.000 0.797 46 K CB 1.485 33.977 32.500 -0.013 0.000 1.270 46 K HN 0.701 nan 8.250 nan 0.000 0.431 47 N N 1.824 120.464 118.700 -0.100 0.000 2.707 47 N HA -0.237 4.503 4.740 -0.001 0.000 0.253 47 N C 0.399 175.821 175.510 -0.146 0.000 0.998 47 N CA 1.377 54.374 53.050 -0.088 0.000 0.751 47 N CB -0.817 37.624 38.487 -0.077 0.000 0.920 47 N HN 1.101 nan 8.380 nan 0.000 0.539 48 G N -0.583 108.121 108.800 -0.160 0.000 2.155 48 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.257 48 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.257 48 G C 0.055 174.623 174.900 -0.552 0.000 0.983 48 G CA 1.009 46.018 45.100 -0.153 0.000 0.676 48 G HN 0.776 nan 8.290 nan 0.000 0.528 49 R N -1.137 118.688 120.500 -1.126 0.000 2.734 49 R HA 0.554 4.893 4.340 -0.001 0.000 0.271 49 R C -0.696 174.964 176.300 -1.066 0.000 1.021 49 R CA -0.653 54.896 56.100 -0.919 0.000 0.893 49 R CB 1.285 31.376 30.300 -0.348 0.000 1.244 49 R HN 0.169 nan 8.270 nan 0.000 0.464 50 V N 2.988 122.529 119.914 -0.622 0.000 2.555 50 V HA 0.149 4.268 4.120 -0.001 0.000 0.286 50 V C -0.233 175.621 176.094 -0.401 0.000 1.044 50 V CA 0.239 62.230 62.300 -0.516 0.000 1.026 50 V CB 1.267 32.543 31.823 -0.912 0.000 0.981 50 V HN 0.573 nan 8.190 nan 0.000 0.480 51 E N 4.860 124.874 120.200 -0.309 0.000 2.092 51 E HA 0.378 4.727 4.350 -0.001 0.000 0.271 51 E C -0.620 175.803 176.600 -0.294 0.000 0.919 51 E CA -0.646 55.601 56.400 -0.255 0.000 0.760 51 E CB 1.697 31.282 29.700 -0.192 0.000 1.106 51 E HN 0.361 nan 8.360 nan 0.000 0.408 52 I N 4.428 124.859 120.570 -0.232 0.000 2.396 52 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 52 I C 0.671 176.640 176.117 -0.247 0.000 1.056 52 I CA -0.408 60.774 61.300 -0.197 0.000 1.365 52 I CB 0.045 37.987 38.000 -0.097 0.000 1.407 52 I HN 0.362 nan 8.210 nan 0.000 0.509 53 I N 5.593 125.989 120.570 -0.290 0.000 2.331 53 I HA 0.358 4.527 4.170 -0.001 0.000 0.292 53 I C 0.691 176.706 176.117 -0.171 0.000 0.998 53 I CA -0.390 60.694 61.300 -0.362 0.000 1.267 53 I CB 1.451 39.166 38.000 -0.475 0.000 1.386 53 I HN 0.632 nan 8.210 nan 0.000 0.476 54 A N 5.655 128.407 122.820 -0.114 0.000 2.354 54 A HA 0.413 4.732 4.320 -0.001 0.000 0.269 54 A C 0.059 177.631 177.584 -0.019 0.000 1.109 54 A CA -0.595 51.413 52.037 -0.048 0.000 0.800 54 A CB 0.216 19.201 19.000 -0.026 0.000 1.045 54 A HN 0.830 nan 8.150 nan 0.000 0.489 55 N N 0.844 119.537 118.700 -0.011 0.000 2.366 55 N HA 0.085 4.824 4.740 -0.001 0.000 0.277 55 N C 0.368 175.883 175.510 0.007 0.000 1.275 55 N CA 0.024 53.075 53.050 0.001 0.000 0.964 55 N CB 0.147 38.636 38.487 0.003 0.000 1.167 55 N HN 0.578 nan 8.380 nan 0.000 0.568 56 D N -2.031 118.374 120.400 0.008 0.000 2.350 56 D HA -0.138 4.502 4.640 -0.001 0.000 0.216 56 D C 0.544 176.847 176.300 0.004 0.000 0.968 56 D CA 1.000 55.004 54.000 0.008 0.000 0.894 56 D CB -0.168 40.636 40.800 0.005 0.000 0.909 56 D HN 0.454 nan 8.370 nan 0.000 0.520 57 Q N -0.424 119.377 119.800 0.001 0.000 2.282 57 Q HA 0.243 4.583 4.340 -0.001 0.000 0.206 57 Q C 1.207 177.205 176.000 -0.003 0.000 0.878 57 Q CA 0.592 56.394 55.803 -0.001 0.000 0.944 57 Q CB 0.862 29.598 28.738 -0.003 0.000 1.100 57 Q HN 0.519 nan 8.270 nan 0.000 0.509 58 G N 1.871 110.670 108.800 -0.001 0.000 2.132 58 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.234 58 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.234 58 G C -0.124 174.769 174.900 -0.012 0.000 0.989 58 G CA -0.167 44.931 45.100 -0.004 0.000 0.676 58 G HN 0.247 nan 8.290 nan 0.000 0.522 59 N N -0.279 118.413 118.700 -0.012 0.000 2.430 59 N HA 0.432 5.172 4.740 -0.001 0.000 0.292 59 N C 1.091 176.584 175.510 -0.028 0.000 1.051 59 N CA -0.618 52.419 53.050 -0.022 0.000 0.917 59 N CB 1.184 39.661 38.487 -0.016 0.000 1.164 59 N HN 0.218 nan 8.380 nan 0.000 0.484 60 R N 0.500 120.974 120.500 -0.043 0.000 2.307 60 R HA 0.187 4.527 4.340 -0.001 0.000 0.199 60 R C 0.559 176.833 176.300 -0.044 0.000 1.000 60 R CA 0.630 56.700 56.100 -0.050 0.000 1.023 60 R CB -0.185 30.083 30.300 -0.054 0.000 0.908 60 R HN 0.621 nan 8.270 nan 0.000 0.473 61 I N -3.480 117.064 120.570 -0.043 0.000 2.785 61 I HA 0.502 4.672 4.170 -0.001 0.000 0.302 61 I C -0.970 175.200 176.117 0.089 0.000 1.069 61 I CA -0.870 60.427 61.300 -0.005 0.000 1.045 61 I CB 2.690 40.627 38.000 -0.107 0.000 1.236 61 I HN -0.296 nan 8.210 nan 0.000 0.429 62 T N 4.232 118.897 114.554 0.186 0.000 2.841 62 T HA 0.460 4.809 4.350 -0.001 0.000 0.285 62 T C -2.735 172.115 174.700 0.249 0.000 0.991 62 T CA -1.197 61.012 62.100 0.181 0.000 0.966 62 T CB 1.738 70.654 68.868 0.081 0.000 0.962 62 T HN 0.450 nan 8.240 nan 0.000 0.438 63 P HA 0.139 nan 4.420 nan 0.000 0.264 63 P C -0.236 177.110 177.300 0.077 0.000 1.193 63 P CA -0.186 62.863 63.100 -0.084 0.000 0.763 63 P CB 0.285 31.848 31.700 -0.229 0.000 0.810 64 S N 2.632 118.378 115.700 0.077 0.000 4.175 64 S HA 0.181 4.650 4.470 -0.001 0.000 0.193 64 S C -0.468 174.175 174.600 0.071 0.000 1.373 64 S CA 0.229 58.467 58.200 0.062 0.000 0.908 64 S CB -1.310 61.901 63.200 0.018 0.000 1.547 64 S HN 0.330 nan 8.310 nan 0.000 0.440 65 Y N -0.089 120.175 120.300 -0.060 0.000 2.477 65 Y HA 0.556 5.105 4.550 -0.001 0.000 0.347 65 Y C -0.191 175.651 175.900 -0.096 0.000 0.981 65 Y CA -0.902 57.178 58.100 -0.033 0.000 1.033 65 Y CB 1.617 40.050 38.460 -0.044 0.000 1.245 65 Y HN 0.058 nan 8.280 nan 0.000 0.455 66 V N 2.851 122.753 119.914 -0.019 0.000 2.656 66 V HA 0.957 5.076 4.120 -0.001 0.000 0.307 66 V C -0.581 175.419 176.094 -0.158 0.000 1.051 66 V CA -0.612 61.581 62.300 -0.179 0.000 0.893 66 V CB 1.516 33.150 31.823 -0.315 0.000 0.999 66 V HN 0.885 nan 8.190 nan 0.000 0.426 67 A N 3.531 126.165 122.820 -0.311 0.000 2.583 67 A HA 0.991 5.311 4.320 -0.001 0.000 0.289 67 A C -1.874 175.348 177.584 -0.602 0.000 1.151 67 A CA -0.484 51.419 52.037 -0.223 0.000 0.695 67 A CB 1.746 20.755 19.000 0.015 0.000 1.290 67 A HN 0.588 nan 8.150 nan 0.000 0.419 68 F N 0.554 120.530 119.950 0.043 0.000 2.539 68 F HA 0.500 5.026 4.527 -0.001 0.000 0.318 68 F C 1.036 176.861 175.800 0.042 0.000 1.135 68 F CA -0.191 57.833 58.000 0.039 0.000 0.915 68 F CB 2.222 41.253 39.000 0.051 0.000 1.176 68 F HN 0.709 nan 8.300 nan 0.000 0.440 69 T N -0.255 114.403 114.554 0.172 0.000 2.748 69 T HA 0.194 4.543 4.350 -0.001 0.000 0.304 69 T C -1.909 172.869 174.700 0.130 0.000 1.041 69 T CA -1.313 60.858 62.100 0.118 0.000 1.033 69 T CB 0.855 69.769 68.868 0.076 0.000 0.995 69 T HN 0.298 nan 8.240 nan 0.000 0.536 70 P HA -0.104 nan 4.420 nan 0.000 0.216 70 P C 1.179 178.520 177.300 0.068 0.000 1.150 70 P CA 1.065 64.208 63.100 0.073 0.000 0.837 70 P CB -0.021 31.711 31.700 0.053 0.000 0.786 71 E N -1.007 119.233 120.200 0.067 0.000 2.403 71 E HA 0.190 4.539 4.350 -0.001 0.000 0.188 71 E C 1.016 177.660 176.600 0.073 0.000 1.056 71 E CA 0.500 56.934 56.400 0.058 0.000 0.892 71 E CB -0.904 28.823 29.700 0.045 0.000 1.049 71 E HN 0.254 nan 8.360 nan 0.000 0.465 72 G N 1.348 110.212 108.800 0.106 0.000 2.141 72 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.242 72 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.242 72 G C -0.295 174.716 174.900 0.186 0.000 0.982 72 G CA 0.053 45.237 45.100 0.141 0.000 0.662 72 G HN 0.382 nan 8.290 nan 0.000 0.527 73 E N 0.285 120.575 120.200 0.149 0.000 2.289 73 E HA 0.371 4.721 4.350 -0.001 0.000 0.278 73 E C 0.613 177.261 176.600 0.080 0.000 1.032 73 E CA -0.567 55.894 56.400 0.102 0.000 0.854 73 E CB 0.919 30.650 29.700 0.051 0.000 1.046 73 E HN 0.300 nan 8.360 nan 0.000 0.409 74 R N 4.268 124.775 120.500 0.011 0.000 2.242 74 R HA 0.165 4.504 4.340 -0.001 0.000 0.334 74 R C -0.800 175.367 176.300 -0.221 0.000 1.071 74 R CA -0.267 55.701 56.100 -0.220 0.000 0.922 74 R CB 0.092 30.305 30.300 -0.146 0.000 1.023 74 R HN 0.482 nan 8.270 nan 0.000 0.458 75 L N 6.729 127.775 121.223 -0.296 0.000 2.289 75 L HA 0.481 4.820 4.340 -0.001 0.000 0.285 75 L C -0.183 176.567 176.870 -0.200 0.000 1.049 75 L CA -0.645 54.083 54.840 -0.187 0.000 0.804 75 L CB 1.378 43.360 42.059 -0.127 0.000 1.195 75 L HN 0.514 nan 8.230 nan 0.000 0.428 76 I N 2.117 122.611 120.570 -0.125 0.000 2.509 76 I HA 0.764 4.933 4.170 -0.001 0.000 0.293 76 I C 0.706 176.799 176.117 -0.040 0.000 1.020 76 I CA -0.341 60.904 61.300 -0.091 0.000 1.088 76 I CB 1.778 39.722 38.000 -0.094 0.000 1.267 76 I HN 0.834 nan 8.210 nan 0.000 0.430 77 G N 4.529 113.328 108.800 -0.002 0.000 2.503 77 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.235 77 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.235 77 G C 0.358 175.241 174.900 -0.028 0.000 1.179 77 G CA 0.196 45.301 45.100 0.008 0.000 0.944 77 G HN 0.553 nan 8.290 nan 0.000 0.580 78 D N 0.744 121.129 120.400 -0.025 0.000 2.104 78 D HA -0.081 4.558 4.640 -0.001 0.000 0.194 78 D C 2.850 179.109 176.300 -0.068 0.000 0.994 78 D CA 2.307 56.278 54.000 -0.049 0.000 0.830 78 D CB -0.579 40.212 40.800 -0.015 0.000 0.959 78 D HN 0.805 nan 8.370 nan 0.000 0.452 79 A N 1.441 124.233 122.820 -0.046 0.000 1.917 79 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 79 A C 2.374 179.930 177.584 -0.048 0.000 1.182 79 A CA 2.544 54.556 52.037 -0.042 0.000 0.633 79 A CB -0.696 18.283 19.000 -0.034 0.000 0.819 79 A HN 0.277 nan 8.150 nan 0.000 0.448 80 A N -0.308 122.482 122.820 -0.049 0.000 1.855 80 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 80 A C 2.123 179.684 177.584 -0.039 0.000 1.191 80 A CA 2.134 54.159 52.037 -0.020 0.000 0.613 80 A CB -0.502 18.508 19.000 0.017 0.000 0.829 80 A HN 0.551 nan 8.150 nan 0.000 0.442 81 K N -0.316 119.955 120.400 -0.215 0.000 2.063 81 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 81 K C 1.424 177.868 176.600 -0.260 0.000 1.048 81 K CA 1.873 57.844 56.287 -0.528 0.000 0.928 81 K CB -0.132 31.881 32.500 -0.812 0.000 0.713 81 K HN 0.453 nan 8.250 nan 0.000 0.442 82 N N 0.754 119.360 118.700 -0.156 0.000 2.415 82 N HA -0.095 4.645 4.740 -0.001 0.000 0.176 82 N C -0.122 175.361 175.510 -0.045 0.000 1.042 82 N CA 0.241 53.237 53.050 -0.090 0.000 0.902 82 N CB 0.059 38.505 38.487 -0.069 0.000 0.986 82 N HN 0.313 nan 8.380 nan 0.000 0.447 83 Q N 1.331 121.113 119.800 -0.030 0.000 2.413 83 Q HA -0.090 4.250 4.340 -0.001 0.000 0.298 83 Q C -0.447 175.561 176.000 0.013 0.000 1.186 83 Q CA 0.204 56.007 55.803 0.000 0.000 1.014 83 Q CB -0.172 28.576 28.738 0.016 0.000 1.130 83 Q HN 0.242 nan 8.270 nan 0.000 0.410 84 L N 5.497 126.727 121.223 0.012 0.000 2.449 84 L HA 0.269 4.608 4.340 -0.001 0.000 0.255 84 L C -1.202 175.686 176.870 0.029 0.000 1.167 84 L CA 0.234 55.084 54.840 0.017 0.000 1.090 84 L CB 0.468 42.534 42.059 0.011 0.000 1.385 84 L HN 0.467 nan 8.230 nan 0.000 0.411 85 T N 0.147 114.726 114.554 0.042 0.000 3.548 85 T HA 0.203 4.552 4.350 -0.001 0.000 0.329 85 T C -0.317 174.423 174.700 0.066 0.000 0.960 85 T CA -0.522 61.608 62.100 0.050 0.000 1.041 85 T CB 1.393 70.291 68.868 0.051 0.000 1.065 85 T HN 0.127 nan 8.240 nan 0.000 0.459 86 S N 4.073 119.809 115.700 0.061 0.000 2.217 86 S HA 0.278 4.747 4.470 -0.001 0.000 0.168 86 S C 0.203 174.847 174.600 0.073 0.000 1.526 86 S CA -0.939 57.303 58.200 0.070 0.000 1.150 86 S CB -0.176 63.060 63.200 0.060 0.000 1.158 86 S HN 0.718 nan 8.310 nan 0.000 0.473 87 N N 1.976 120.728 118.700 0.087 0.000 2.621 87 N HA 0.212 4.952 4.740 -0.001 0.000 0.237 87 N C -2.576 173.012 175.510 0.130 0.000 0.997 87 N CA -1.571 51.536 53.050 0.096 0.000 0.918 87 N CB 1.503 40.040 38.487 0.084 0.000 1.122 87 N HN 0.135 nan 8.380 nan 0.000 0.510 88 P HA -0.137 nan 4.420 nan 0.000 0.227 88 P C 0.421 177.862 177.300 0.235 0.000 1.145 88 P CA 1.155 64.375 63.100 0.199 0.000 0.769 88 P CB 0.402 32.216 31.700 0.191 0.000 0.769 89 E N 0.019 120.331 120.200 0.187 0.000 2.208 89 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 89 E C 1.196 177.933 176.600 0.229 0.000 0.988 89 E CA 0.791 57.308 56.400 0.196 0.000 0.828 89 E CB -0.802 28.977 29.700 0.133 0.000 0.763 89 E HN 0.296 nan 8.360 nan 0.000 0.478 90 N N -0.266 118.559 118.700 0.209 0.000 2.370 90 N HA 0.022 4.761 4.740 -0.001 0.000 0.198 90 N C -0.664 175.024 175.510 0.296 0.000 1.156 90 N CA 0.342 53.528 53.050 0.226 0.000 0.839 90 N CB 0.668 39.274 38.487 0.198 0.000 0.989 90 N HN -0.066 nan 8.380 nan 0.000 0.468 91 T N 0.401 115.129 114.554 0.289 0.000 2.795 91 T HA 0.509 4.859 4.350 -0.001 0.000 0.282 91 T C -0.641 174.170 174.700 0.185 0.000 0.980 91 T CA -0.493 61.783 62.100 0.294 0.000 1.012 91 T CB 1.010 70.105 68.868 0.378 0.000 0.936 91 T HN -0.281 nan 8.240 nan 0.000 0.457 92 V N 6.608 126.503 119.914 -0.032 0.000 2.540 92 V HA 0.813 4.932 4.120 -0.001 0.000 0.302 92 V C -0.573 175.278 176.094 -0.404 0.000 1.035 92 V CA -0.833 61.147 62.300 -0.534 0.000 0.873 92 V CB 0.796 32.278 31.823 -0.568 0.000 0.992 92 V HN 0.898 nan 8.190 nan 0.000 0.428 93 F N 0.369 120.026 119.950 -0.489 0.000 2.779 93 F HA 0.695 5.221 4.527 -0.001 0.000 0.316 93 F C -0.104 175.619 175.800 -0.128 0.000 1.164 93 F CA -1.175 56.514 58.000 -0.520 0.000 0.924 93 F CB 1.090 39.430 39.000 -1.100 0.000 1.348 93 F HN 0.397 nan 8.300 nan 0.000 0.467 94 D N 0.170 120.658 120.400 0.145 0.000 2.792 94 D HA -0.219 4.420 4.640 -0.001 0.000 0.231 94 D C 1.379 177.727 176.300 0.079 0.000 1.160 94 D CA 1.101 55.192 54.000 0.152 0.000 0.697 94 D CB -1.147 39.805 40.800 0.253 0.000 1.070 94 D HN 0.941 nan 8.370 nan 0.000 0.426 95 A N -0.070 122.744 122.820 -0.011 0.000 2.024 95 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 95 A C 2.077 179.687 177.584 0.044 0.000 1.164 95 A CA 2.024 54.053 52.037 -0.013 0.000 0.643 95 A CB -0.263 18.684 19.000 -0.087 0.000 0.806 95 A HN 0.347 nan 8.150 nan 0.000 0.451 96 K N -0.190 120.254 120.400 0.074 0.000 2.280 96 K HA -0.096 4.224 4.320 -0.001 0.000 0.202 96 K C 2.014 178.714 176.600 0.167 0.000 1.047 96 K CA 1.100 57.472 56.287 0.141 0.000 0.942 96 K CB -0.120 32.469 32.500 0.149 0.000 0.739 96 K HN 0.503 nan 8.250 nan 0.000 0.457 97 R N -0.108 120.468 120.500 0.127 0.000 2.189 97 R HA -0.022 4.318 4.340 -0.001 0.000 0.218 97 R C 1.678 178.028 176.300 0.083 0.000 1.074 97 R CA 0.886 57.055 56.100 0.115 0.000 0.991 97 R CB 0.022 30.390 30.300 0.112 0.000 0.883 97 R HN 0.242 nan 8.270 nan 0.000 0.457 98 L N -0.083 121.183 121.223 0.073 0.000 2.609 98 L HA 0.258 4.597 4.340 -0.001 0.000 0.230 98 L C 1.057 177.933 176.870 0.010 0.000 1.087 98 L CA -0.342 54.531 54.840 0.055 0.000 0.874 98 L CB 0.321 42.437 42.059 0.094 0.000 1.114 98 L HN 0.083 nan 8.230 nan 0.000 0.488 99 I N 1.664 122.228 120.570 -0.010 0.000 2.683 99 I HA 0.026 4.195 4.170 -0.001 0.000 0.286 99 I C 1.350 177.378 176.117 -0.148 0.000 1.175 99 I CA 1.076 62.344 61.300 -0.053 0.000 1.429 99 I CB 0.646 38.642 38.000 -0.007 0.000 1.371 99 I HN 0.429 nan 8.210 nan 0.000 0.569 100 G N 6.126 114.860 108.800 -0.109 0.000 2.155 100 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 100 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 100 G C 0.326 175.170 174.900 -0.093 0.000 0.983 100 G CA 0.044 45.071 45.100 -0.123 0.000 0.676 100 G HN 0.656 nan 8.290 nan 0.000 0.528 101 R N 0.091 120.559 120.500 -0.052 0.000 2.720 101 R HA 0.632 4.971 4.340 -0.001 0.000 0.272 101 R C 0.501 176.826 176.300 0.041 0.000 0.991 101 R CA -0.015 56.075 56.100 -0.017 0.000 1.010 101 R CB 0.975 31.264 30.300 -0.017 0.000 1.141 101 R HN 0.322 nan 8.270 nan 0.000 0.494 102 T N -2.276 112.308 114.554 0.051 0.000 2.909 102 T HA 0.029 4.378 4.350 -0.001 0.000 0.286 102 T C 1.210 175.998 174.700 0.147 0.000 1.002 102 T CA -0.931 61.233 62.100 0.108 0.000 1.074 102 T CB 1.161 70.080 68.868 0.085 0.000 0.984 102 T HN 0.790 nan 8.240 nan 0.000 0.495 103 W N 3.605 124.928 121.300 0.038 0.000 2.277 103 W HA -0.356 4.304 4.660 -0.001 0.000 0.327 103 W C 1.305 177.836 176.519 0.020 0.000 1.284 103 W CA 2.507 59.873 57.345 0.035 0.000 1.277 103 W CB -0.511 28.967 29.460 0.030 0.000 1.141 103 W HN 0.926 nan 8.180 nan 0.000 0.482 104 N N 0.961 119.626 118.700 -0.058 0.000 2.461 104 N HA -0.109 4.630 4.740 -0.001 0.000 0.188 104 N C 0.099 175.516 175.510 -0.156 0.000 1.134 104 N CA 0.905 53.834 53.050 -0.201 0.000 0.878 104 N CB -1.273 37.213 38.487 -0.003 0.000 0.972 104 N HN -0.030 nan 8.380 nan 0.000 0.456 105 D N 1.651 121.989 120.400 -0.102 0.000 2.586 105 D HA -0.014 4.625 4.640 -0.001 0.000 0.234 105 D C -1.409 174.822 176.300 -0.114 0.000 1.132 105 D CA -1.387 52.568 54.000 -0.076 0.000 0.860 105 D CB 1.171 41.946 40.800 -0.043 0.000 1.159 105 D HN 0.062 nan 8.370 nan 0.000 0.490 106 P HA -0.146 nan 4.420 nan 0.000 0.219 106 P C 1.365 178.626 177.300 -0.064 0.000 1.146 106 P CA 0.961 64.011 63.100 -0.083 0.000 0.808 106 P CB 0.163 31.832 31.700 -0.051 0.000 0.779 107 S N -1.131 114.546 115.700 -0.038 0.000 2.383 107 S HA -0.088 4.382 4.470 -0.001 0.000 0.227 107 S C 1.858 176.453 174.600 -0.007 0.000 1.026 107 S CA 1.038 59.238 58.200 0.001 0.000 0.981 107 S CB -0.988 62.224 63.200 0.019 0.000 0.818 107 S HN -0.114 nan 8.310 nan 0.000 0.472 108 V N 1.935 121.812 119.914 -0.061 0.000 2.379 108 V HA -0.082 4.037 4.120 -0.001 0.000 0.245 108 V C 2.806 178.796 176.094 -0.174 0.000 1.044 108 V CA 1.537 63.784 62.300 -0.088 0.000 1.036 108 V CB -0.643 31.115 31.823 -0.108 0.000 0.664 108 V HN 0.455 nan 8.190 nan 0.000 0.453 109 Q N -0.494 119.158 119.800 -0.247 0.000 2.170 109 Q HA -0.185 4.154 4.340 -0.001 0.000 0.203 109 Q C 2.307 178.196 176.000 -0.185 0.000 0.976 109 Q CA 1.348 56.974 55.803 -0.294 0.000 0.858 109 Q CB -0.353 28.208 28.738 -0.296 0.000 0.907 109 Q HN 0.585 nan 8.270 nan 0.000 0.433 110 Q N 0.554 120.300 119.800 -0.090 0.000 2.016 110 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 110 Q C 1.728 177.765 176.000 0.063 0.000 0.978 110 Q CA 1.041 56.840 55.803 -0.006 0.000 0.833 110 Q CB -0.223 28.560 28.738 0.076 0.000 0.895 110 Q HN 0.383 nan 8.270 nan 0.000 0.427 111 D N 0.738 121.213 120.400 0.125 0.000 2.116 111 D HA -0.144 4.496 4.640 -0.001 0.000 0.193 111 D C 2.036 178.367 176.300 0.051 0.000 0.998 111 D CA 0.665 54.793 54.000 0.214 0.000 0.836 111 D CB -0.290 40.610 40.800 0.168 0.000 0.951 111 D HN 0.205 nan 8.370 nan 0.000 0.449 112 I N 0.937 121.460 120.570 -0.078 0.000 2.227 112 I HA -0.363 3.806 4.170 -0.001 0.000 0.250 112 I C 2.177 178.146 176.117 -0.246 0.000 1.087 112 I CA 1.453 62.660 61.300 -0.155 0.000 1.352 112 I CB -0.120 37.782 38.000 -0.162 0.000 1.043 112 I HN 0.064 nan 8.210 nan 0.000 0.425 113 K N -0.184 119.974 120.400 -0.404 0.000 2.209 113 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 113 K C 1.401 177.578 176.600 -0.704 0.000 1.048 113 K CA 1.333 57.220 56.287 -0.668 0.000 0.940 113 K CB -0.091 31.784 32.500 -1.041 0.000 0.729 113 K HN 0.327 nan 8.250 nan 0.000 0.451 114 F N 0.231 120.127 119.950 -0.090 0.000 2.678 114 F HA 0.227 4.753 4.527 -0.001 0.000 0.305 114 F C 0.459 176.209 175.800 -0.083 0.000 1.090 114 F CA -0.530 57.434 58.000 -0.060 0.000 1.272 114 F CB 0.322 39.305 39.000 -0.028 0.000 1.060 114 F HN -0.226 nan 8.300 nan 0.000 0.576 115 L N 2.831 123.985 121.223 -0.115 0.000 2.307 115 L HA 0.321 4.661 4.340 -0.001 0.000 0.282 115 L C -1.257 175.356 176.870 -0.428 0.000 1.051 115 L CA -1.590 52.996 54.840 -0.423 0.000 0.804 115 L CB 1.193 42.702 42.059 -0.916 0.000 1.197 115 L HN -0.210 nan 8.230 nan 0.000 0.431 116 P HA -0.003 nan 4.420 nan 0.000 0.239 116 P C 0.005 177.276 177.300 -0.048 0.000 1.188 116 P CA 0.296 63.348 63.100 -0.080 0.000 0.794 116 P CB 0.103 31.879 31.700 0.127 0.000 0.937 117 F N 0.314 120.258 119.950 -0.011 0.000 2.382 117 F HA 0.594 5.120 4.527 -0.001 0.000 0.331 117 F C 0.688 176.493 175.800 0.008 0.000 1.121 117 F CA -2.000 55.998 58.000 -0.003 0.000 1.183 117 F CB 0.062 39.040 39.000 -0.037 0.000 1.207 117 F HN -0.395 nan 8.300 nan 0.000 0.555 118 K N 1.579 122.117 120.400 0.229 0.000 2.368 118 K HA 0.470 4.789 4.320 -0.001 0.000 0.282 118 K C -1.378 175.380 176.600 0.264 0.000 1.035 118 K CA -0.224 56.162 56.287 0.165 0.000 0.973 118 K CB 0.678 33.250 32.500 0.119 0.000 0.957 118 K HN 0.646 nan 8.250 nan 0.000 0.474 119 V N 5.811 125.863 119.914 0.231 0.000 2.487 119 V HA 0.489 4.608 4.120 -0.001 0.000 0.298 119 V C -0.634 175.635 176.094 0.291 0.000 1.028 119 V CA -0.858 61.631 62.300 0.314 0.000 0.860 119 V CB 1.398 33.431 31.823 0.350 0.000 0.991 119 V HN 0.660 nan 8.190 nan 0.000 0.427 120 V N 1.172 121.163 119.914 0.129 0.000 3.001 120 V HA 0.676 4.795 4.120 -0.001 0.000 0.314 120 V C -0.303 175.473 176.094 -0.530 0.000 1.099 120 V CA -0.957 61.187 62.300 -0.260 0.000 0.989 120 V CB 1.997 33.703 31.823 -0.195 0.000 1.040 120 V HN 0.908 nan 8.190 nan 0.000 0.434 121 E N 1.938 121.440 120.200 -1.163 0.000 2.217 121 E HA 0.397 4.746 4.350 -0.001 0.000 0.279 121 E C -0.609 175.674 176.600 -0.527 0.000 1.068 121 E CA -0.317 55.503 56.400 -0.967 0.000 0.882 121 E CB 0.716 29.540 29.700 -1.460 0.000 1.039 121 E HN 0.731 nan 8.360 nan 0.000 0.418 122 K N 3.980 124.140 120.400 -0.401 0.000 2.513 122 K HA 0.172 4.491 4.320 -0.001 0.000 0.251 122 K C -0.890 175.479 176.600 -0.386 0.000 0.939 122 K CA -0.644 55.318 56.287 -0.541 0.000 0.793 122 K CB 0.922 32.809 32.500 -1.021 0.000 1.241 122 K HN 0.481 nan 8.250 nan 0.000 0.431 123 K N 2.670 122.916 120.400 -0.257 0.000 3.077 123 K HA -0.236 4.084 4.320 -0.001 0.000 0.264 123 K C -0.211 176.387 176.600 -0.003 0.000 1.008 123 K CA 1.187 57.413 56.287 -0.102 0.000 0.740 123 K CB -2.006 30.459 32.500 -0.058 0.000 1.273 123 K HN 1.170 nan 8.250 nan 0.000 0.477 124 T N -4.436 110.110 114.554 -0.014 0.000 6.974 124 T HA -0.288 4.061 4.350 -0.001 0.000 0.287 124 T C 0.049 174.849 174.700 0.166 0.000 2.146 124 T CA 2.100 64.240 62.100 0.067 0.000 3.451 124 T CB -1.041 67.869 68.868 0.069 0.000 1.630 124 T HN 0.523 nan 8.240 nan 0.000 1.173 125 K N 1.940 122.452 120.400 0.187 0.000 2.238 125 K HA 0.625 4.945 4.320 -0.001 0.000 0.239 125 K C -2.926 173.918 176.600 0.407 0.000 0.987 125 K CA -2.462 54.006 56.287 0.303 0.000 0.857 125 K CB 1.517 34.222 32.500 0.342 0.000 1.154 125 K HN 0.042 nan 8.250 nan 0.000 0.439 126 P HA 0.098 nan 4.420 nan 0.000 0.274 126 P C -1.314 176.222 177.300 0.394 0.000 1.470 126 P CA -0.183 63.218 63.100 0.501 0.000 1.001 126 P CB 0.037 31.979 31.700 0.404 0.000 1.332 127 Y N 2.712 123.083 120.300 0.118 0.000 2.304 127 Y HA 0.259 4.808 4.550 -0.001 0.000 0.327 127 Y C 1.173 177.140 175.900 0.112 0.000 1.209 127 Y CA -0.416 57.731 58.100 0.078 0.000 1.299 127 Y CB 0.611 39.069 38.460 -0.003 0.000 1.249 127 Y HN 0.231 nan 8.280 nan 0.000 0.519 128 I N 2.443 123.144 120.570 0.218 0.000 2.331 128 I HA 0.194 4.363 4.170 -0.001 0.000 0.292 128 I C -0.201 176.021 176.117 0.176 0.000 0.998 128 I CA -0.175 61.244 61.300 0.198 0.000 1.267 128 I CB 0.981 39.007 38.000 0.042 0.000 1.386 128 I HN 0.454 nan 8.210 nan 0.000 0.476 129 Q N 6.632 126.527 119.800 0.159 0.000 2.333 129 Q HA 0.732 5.071 4.340 -0.001 0.000 0.265 129 Q C -1.353 174.699 176.000 0.086 0.000 0.989 129 Q CA -0.686 55.160 55.803 0.073 0.000 0.842 129 Q CB 1.650 30.411 28.738 0.038 0.000 1.262 129 Q HN 0.614 nan 8.270 nan 0.000 0.451 130 V N -0.070 119.863 119.914 0.032 0.000 3.114 130 V HA 0.571 4.690 4.120 -0.001 0.000 0.308 130 V C -1.144 174.897 176.094 -0.089 0.000 1.168 130 V CA -1.183 61.129 62.300 0.019 0.000 1.015 130 V CB 2.220 34.084 31.823 0.069 0.000 1.050 130 V HN 0.636 nan 8.190 nan 0.000 0.433 131 D N 1.797 122.151 120.400 -0.077 0.000 2.225 131 D HA 0.554 5.193 4.640 -0.001 0.000 0.248 131 D C 0.800 176.962 176.300 -0.230 0.000 1.096 131 D CA 0.066 53.994 54.000 -0.121 0.000 0.863 131 D CB 1.800 42.571 40.800 -0.048 0.000 1.156 131 D HN 0.824 nan 8.370 nan 0.000 0.450 132 I N -1.043 119.322 120.570 -0.342 0.000 4.154 132 I HA 0.529 4.698 4.170 -0.001 0.000 0.334 132 I C 0.482 176.515 176.117 -0.140 0.000 1.371 132 I CA -0.259 60.681 61.300 -0.600 0.000 1.110 132 I CB 0.558 38.006 38.000 -0.921 0.000 1.085 132 I HN 0.357 nan 8.210 nan 0.000 0.398 133 G N 0.094 108.855 108.800 -0.065 0.000 2.306 133 G HA2 0.358 4.317 3.960 -0.001 0.000 0.340 133 G HA3 0.358 4.317 3.960 -0.001 0.000 0.340 133 G C 0.278 175.174 174.900 -0.007 0.000 1.630 133 G CA -0.340 44.765 45.100 0.007 0.000 0.937 133 G HN 0.901 nan 8.290 nan 0.000 0.693 134 G N -0.447 108.356 108.800 0.005 0.000 2.179 134 G HA2 0.327 4.286 3.960 -0.001 0.000 0.257 134 G HA3 0.327 4.286 3.960 -0.001 0.000 0.257 134 G C 2.128 177.022 174.900 -0.010 0.000 1.010 134 G CA 1.326 46.426 45.100 0.001 0.000 0.736 134 G HN 2.970 nan 8.290 nan 0.000 0.513 135 G N -1.350 107.441 108.800 -0.015 0.000 2.187 135 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.261 135 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.261 135 G C 0.291 175.167 174.900 -0.040 0.000 1.000 135 G CA 1.300 46.386 45.100 -0.023 0.000 0.718 135 G HN 1.357 nan 8.290 nan 0.000 0.519 136 Q N 0.823 120.592 119.800 -0.052 0.000 2.307 136 Q HA 0.448 4.788 4.340 -0.001 0.000 0.259 136 Q C 0.009 175.944 176.000 -0.108 0.000 0.998 136 Q CA 0.085 55.845 55.803 -0.072 0.000 0.923 136 Q CB 0.396 29.096 28.738 -0.064 0.000 1.196 136 Q HN 0.227 nan 8.270 nan 0.000 0.416 137 T N 5.317 119.809 114.554 -0.103 0.000 2.771 137 T HA 0.346 4.695 4.350 -0.001 0.000 0.291 137 T C -0.433 174.166 174.700 -0.168 0.000 0.954 137 T CA -0.516 61.511 62.100 -0.121 0.000 1.045 137 T CB 0.584 69.399 68.868 -0.088 0.000 0.917 137 T HN 0.299 nan 8.240 nan 0.000 0.484 138 K N 2.359 122.617 120.400 -0.237 0.000 2.385 138 K HA 0.595 4.914 4.320 -0.001 0.000 0.248 138 K C -0.150 176.147 176.600 -0.505 0.000 0.955 138 K CA -0.747 55.300 56.287 -0.401 0.000 0.816 138 K CB 2.196 34.391 32.500 -0.508 0.000 1.250 138 K HN 0.723 nan 8.250 nan 0.000 0.434 139 T N -0.973 113.238 114.554 -0.573 0.000 2.807 139 T HA 0.722 5.072 4.350 -0.001 0.000 0.279 139 T C -0.575 173.840 174.700 -0.475 0.000 0.993 139 T CA -0.648 61.246 62.100 -0.344 0.000 0.970 139 T CB 0.191 69.030 68.868 -0.048 0.000 0.950 139 T HN 0.226 nan 8.240 nan 0.000 0.441 140 F N 1.533 121.532 119.950 0.081 0.000 2.507 140 F HA 0.698 5.225 4.527 -0.001 0.000 0.325 140 F C 0.714 176.238 175.800 -0.461 0.000 1.116 140 F CA -1.212 56.724 58.000 -0.106 0.000 0.930 140 F CB 1.611 40.559 39.000 -0.085 0.000 1.146 140 F HN 0.950 nan 8.300 nan 0.000 0.447 141 A N 4.238 126.613 122.820 -0.740 0.000 2.483 141 A HA 0.315 4.634 4.320 -0.001 0.000 0.238 141 A C -1.718 175.671 177.584 -0.326 0.000 1.070 141 A CA -0.943 50.512 52.037 -0.970 0.000 0.770 141 A CB -0.052 18.486 19.000 -0.769 0.000 1.008 141 A HN 0.641 nan 8.150 nan 0.000 0.497 142 P HA -0.200 nan 4.420 nan 0.000 0.218 142 P C 1.227 178.471 177.300 -0.094 0.000 1.146 142 P CA 1.647 64.681 63.100 -0.109 0.000 0.813 142 P CB 0.171 31.840 31.700 -0.052 0.000 0.778 143 E N 0.149 120.291 120.200 -0.096 0.000 2.285 143 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 143 E C 1.457 178.018 176.600 -0.064 0.000 0.997 143 E CA 0.970 57.333 56.400 -0.062 0.000 0.845 143 E CB -0.672 29.001 29.700 -0.044 0.000 0.782 143 E HN 0.345 nan 8.360 nan 0.000 0.491 144 E N 0.682 120.838 120.200 -0.074 0.000 2.072 144 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 144 E C 2.129 178.653 176.600 -0.127 0.000 0.982 144 E CA 0.759 57.132 56.400 -0.046 0.000 0.803 144 E CB 0.025 29.766 29.700 0.068 0.000 0.755 144 E HN 0.208 nan 8.360 nan 0.000 0.453 145 I N 1.160 121.632 120.570 -0.164 0.000 2.163 145 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 145 I C 2.304 178.327 176.117 -0.157 0.000 1.085 145 I CA 1.320 62.484 61.300 -0.226 0.000 1.347 145 I CB -1.334 36.526 38.000 -0.234 0.000 1.044 145 I HN -0.020 nan 8.210 nan 0.000 0.408 146 S N 0.956 116.594 115.700 -0.103 0.000 2.399 146 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 146 S C 2.224 176.789 174.600 -0.058 0.000 1.022 146 S CA 1.162 59.323 58.200 -0.064 0.000 0.983 146 S CB -0.304 62.879 63.200 -0.029 0.000 0.803 146 S HN 0.561 nan 8.310 nan 0.000 0.480 147 A N 1.556 124.338 122.820 -0.063 0.000 1.940 147 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 147 A C 2.108 179.652 177.584 -0.067 0.000 1.176 147 A CA 1.476 53.480 52.037 -0.054 0.000 0.631 147 A CB -0.598 18.376 19.000 -0.044 0.000 0.814 147 A HN 0.494 nan 8.150 nan 0.000 0.446 148 M N -0.791 118.747 119.600 -0.103 0.000 2.117 148 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 148 M C 2.090 178.337 176.300 -0.089 0.000 1.065 148 M CA 1.462 56.692 55.300 -0.117 0.000 1.114 148 M CB -0.492 31.993 32.600 -0.191 0.000 1.361 148 M HN 0.247 nan 8.290 nan 0.000 0.408 149 V N 0.336 120.203 119.914 -0.080 0.000 2.295 149 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 149 V C 2.356 178.431 176.094 -0.032 0.000 1.049 149 V CA 1.338 63.609 62.300 -0.048 0.000 1.024 149 V CB -0.696 31.106 31.823 -0.035 0.000 0.648 149 V HN 0.341 nan 8.190 nan 0.000 0.447 150 L N 0.151 121.355 121.223 -0.032 0.000 2.042 150 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 150 L C 2.623 179.479 176.870 -0.022 0.000 1.076 150 L CA 2.285 57.111 54.840 -0.023 0.000 0.749 150 L CB -1.669 40.376 42.059 -0.023 0.000 0.893 150 L HN 0.371 nan 8.230 nan 0.000 0.432 151 T N -0.739 113.797 114.554 -0.030 0.000 2.635 151 T HA -0.292 4.058 4.350 -0.001 0.000 0.267 151 T C 1.943 176.630 174.700 -0.021 0.000 1.040 151 T CA 1.933 64.017 62.100 -0.026 0.000 1.156 151 T CB -0.156 68.691 68.868 -0.035 0.000 0.863 151 T HN 0.098 nan 8.240 nan 0.000 0.430 152 K N 0.938 121.322 120.400 -0.028 0.000 2.063 152 K HA -0.044 4.275 4.320 -0.001 0.000 0.208 152 K C 2.127 178.721 176.600 -0.010 0.000 1.048 152 K CA 1.379 57.654 56.287 -0.020 0.000 0.928 152 K CB -0.419 32.065 32.500 -0.026 0.000 0.713 152 K HN 0.181 nan 8.250 nan 0.000 0.442 153 M N 0.921 120.516 119.600 -0.009 0.000 2.159 153 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 153 M C 2.099 178.396 176.300 -0.004 0.000 1.063 153 M CA 1.661 56.957 55.300 -0.006 0.000 1.110 153 M CB -1.033 31.563 32.600 -0.007 0.000 1.374 153 M HN 0.231 nan 8.290 nan 0.000 0.411 154 K N 0.734 121.132 120.400 -0.002 0.000 2.057 154 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 154 K C 1.814 178.421 176.600 0.012 0.000 1.050 154 K CA 1.467 57.757 56.287 0.005 0.000 0.935 154 K CB 0.039 32.540 32.500 0.001 0.000 0.715 154 K HN 0.357 nan 8.250 nan 0.000 0.439 155 E N -0.227 119.978 120.200 0.007 0.000 2.051 155 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 155 E C 1.920 178.533 176.600 0.022 0.000 0.991 155 E CA 1.898 58.305 56.400 0.012 0.000 0.799 155 E CB -0.051 29.651 29.700 0.004 0.000 0.748 155 E HN 0.337 nan 8.360 nan 0.000 0.449 156 T N 0.762 115.326 114.554 0.016 0.000 2.665 156 T HA -0.255 4.095 4.350 -0.001 0.000 0.268 156 T C 1.922 176.648 174.700 0.043 0.000 1.035 156 T CA 1.502 63.614 62.100 0.021 0.000 1.151 156 T CB -0.300 68.568 68.868 -0.000 0.000 0.862 156 T HN 0.283 nan 8.240 nan 0.000 0.438 157 A N 1.413 124.253 122.820 0.034 0.000 1.872 157 A HA -0.082 4.237 4.320 -0.001 0.000 0.214 157 A C 2.190 179.846 177.584 0.120 0.000 1.187 157 A CA 1.540 53.613 52.037 0.060 0.000 0.614 157 A CB -0.583 18.433 19.000 0.026 0.000 0.826 157 A HN 0.576 nan 8.150 nan 0.000 0.442 158 E N 0.032 120.277 120.200 0.075 0.000 2.097 158 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 158 E C 2.281 178.919 176.600 0.062 0.000 1.000 158 E CA 1.119 57.556 56.400 0.062 0.000 0.804 158 E CB -0.379 29.344 29.700 0.038 0.000 0.740 158 E HN 0.619 nan 8.360 nan 0.000 0.454 159 A N 0.951 123.811 122.820 0.067 0.000 1.892 159 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 159 A C 2.092 179.726 177.584 0.084 0.000 1.188 159 A CA 1.804 53.878 52.037 0.062 0.000 0.631 159 A CB -0.904 18.133 19.000 0.062 0.000 0.822 159 A HN 0.452 nan 8.150 nan 0.000 0.447 160 Y N -0.067 120.226 120.300 -0.012 0.000 2.200 160 Y HA -0.024 4.525 4.550 -0.001 0.000 0.290 160 Y C 1.888 177.778 175.900 -0.017 0.000 1.137 160 Y CA 1.787 59.877 58.100 -0.016 0.000 1.163 160 Y CB -0.124 38.324 38.460 -0.020 0.000 0.988 160 Y HN 0.191 nan 8.280 nan 0.000 0.518 161 L N -0.865 120.398 121.223 0.067 0.000 2.341 161 L HA 0.137 4.476 4.340 -0.001 0.000 0.214 161 L C 1.830 178.665 176.870 -0.059 0.000 1.115 161 L CA 0.822 55.654 54.840 -0.013 0.000 0.820 161 L CB -0.514 41.602 42.059 0.093 0.000 0.944 161 L HN 0.496 nan 8.230 nan 0.000 0.452 162 G N 1.193 109.971 108.800 -0.037 0.000 2.148 162 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.254 162 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.254 162 G C 0.188 175.079 174.900 -0.015 0.000 0.981 162 G CA 0.876 45.955 45.100 -0.035 0.000 0.670 162 G HN 0.510 nan 8.290 nan 0.000 0.528 163 K N -1.566 118.836 120.400 0.002 0.000 2.499 163 K HA 0.744 5.063 4.320 -0.001 0.000 0.277 163 K C -0.448 176.165 176.600 0.022 0.000 1.025 163 K CA -1.404 54.889 56.287 0.010 0.000 0.900 163 K CB 1.226 33.731 32.500 0.008 0.000 1.494 163 K HN -0.071 nan 8.250 nan 0.000 0.442 164 K N 0.921 121.335 120.400 0.023 0.000 2.295 164 K HA 0.247 4.566 4.320 -0.001 0.000 0.270 164 K C -0.500 176.124 176.600 0.041 0.000 1.011 164 K CA -0.491 55.813 56.287 0.030 0.000 0.953 164 K CB 1.316 33.832 32.500 0.027 0.000 0.956 164 K HN 0.401 nan 8.250 nan 0.000 0.477 165 V N 2.268 122.209 119.914 0.044 0.000 2.448 165 V HA 0.167 4.286 4.120 -0.001 0.000 0.295 165 V C 1.060 177.191 176.094 0.061 0.000 1.025 165 V CA -0.361 61.973 62.300 0.057 0.000 0.859 165 V CB 1.561 33.414 31.823 0.050 0.000 0.988 165 V HN 1.020 nan 8.190 nan 0.000 0.431 166 T N 0.124 114.744 114.554 0.109 0.000 2.955 166 T HA 0.287 4.636 4.350 -0.001 0.000 0.251 166 T C 0.353 175.077 174.700 0.040 0.000 1.002 166 T CA 0.213 62.377 62.100 0.108 0.000 0.970 166 T CB 0.147 69.138 68.868 0.206 0.000 1.091 166 T HN 0.577 nan 8.240 nan 0.000 0.495 167 H N 0.753 119.826 119.070 0.006 0.000 2.690 167 H HA 0.871 5.426 4.556 -0.001 0.000 0.368 167 H C -0.600 174.729 175.328 0.002 0.000 1.150 167 H CA -0.225 55.825 56.048 0.003 0.000 1.174 167 H CB 2.018 31.782 29.762 0.003 0.000 1.684 167 H HN 0.510 nan 8.280 nan 0.000 0.538 168 A N 1.537 124.409 122.820 0.086 0.000 2.572 168 A HA 0.606 4.925 4.320 -0.001 0.000 0.295 168 A C -1.385 176.219 177.584 0.034 0.000 1.072 168 A CA -0.660 51.405 52.037 0.047 0.000 0.691 168 A CB 1.214 20.222 19.000 0.014 0.000 1.291 168 A HN 0.438 nan 8.150 nan 0.000 0.404 169 V N 1.442 121.368 119.914 0.020 0.000 2.407 169 V HA 0.499 4.619 4.120 -0.001 0.000 0.278 169 V C -0.324 175.765 176.094 -0.010 0.000 1.037 169 V CA -0.338 61.964 62.300 0.004 0.000 0.900 169 V CB 1.143 32.964 31.823 -0.003 0.000 0.983 169 V HN 0.633 nan 8.190 nan 0.000 0.459 170 V N 4.278 124.182 119.914 -0.016 0.000 2.540 170 V HA 0.537 4.656 4.120 -0.001 0.000 0.302 170 V C 0.354 176.420 176.094 -0.048 0.000 1.035 170 V CA -0.533 61.751 62.300 -0.026 0.000 0.873 170 V CB 2.356 34.168 31.823 -0.017 0.000 0.992 170 V HN 0.997 nan 8.190 nan 0.000 0.428 171 T N 1.917 116.429 114.554 -0.070 0.000 2.918 171 T HA 0.834 5.183 4.350 -0.001 0.000 0.283 171 T C -0.376 174.215 174.700 -0.181 0.000 1.001 171 T CA -0.572 61.460 62.100 -0.114 0.000 1.041 171 T CB 1.749 70.549 68.868 -0.112 0.000 1.028 171 T HN 1.007 nan 8.240 nan 0.000 0.511 172 V N -2.278 117.473 119.914 -0.271 0.000 3.049 172 V HA 0.720 4.840 4.120 -0.001 0.000 0.309 172 V C -3.251 172.462 176.094 -0.634 0.000 1.148 172 V CA -3.251 58.734 62.300 -0.526 0.000 0.990 172 V CB 1.435 32.990 31.823 -0.447 0.000 1.039 172 V HN 0.693 nan 8.190 nan 0.000 0.430 173 P HA 0.209 nan 4.420 nan 0.000 0.266 173 P C 0.869 177.755 177.300 -0.690 0.000 1.195 173 P CA 0.787 63.343 63.100 -0.906 0.000 0.768 173 P CB 0.894 31.718 31.700 -1.460 0.000 0.838 174 A N 3.607 126.185 122.820 -0.402 0.000 1.948 174 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 174 A C 1.603 179.136 177.584 -0.084 0.000 1.177 174 A CA 1.948 53.882 52.037 -0.171 0.000 0.636 174 A CB -1.782 17.184 19.000 -0.057 0.000 0.815 174 A HN 0.763 nan 8.150 nan 0.000 0.449 175 Y N -3.658 116.666 120.300 0.040 0.000 2.529 175 Y HA 0.447 4.996 4.550 -0.001 0.000 0.290 175 Y C 0.178 176.219 175.900 0.236 0.000 1.177 175 Y CA -1.721 56.441 58.100 0.103 0.000 1.305 175 Y CB -0.835 37.670 38.460 0.074 0.000 1.047 175 Y HN 0.066 nan 8.280 nan 0.000 0.522 176 F N 4.406 124.199 119.950 -0.262 0.000 2.608 176 F HA 0.023 4.549 4.527 -0.000 0.000 0.380 176 F C 0.834 176.624 175.800 -0.017 0.000 1.083 176 F CA -0.801 57.131 58.000 -0.112 0.000 1.266 176 F CB -0.176 38.728 39.000 -0.161 0.000 1.076 176 F HN 0.346 nan 8.300 nan 0.000 0.574 177 N N 1.716 120.470 118.700 0.090 0.000 2.418 177 N HA 0.078 4.818 4.740 -0.001 0.000 0.283 177 N C 0.594 176.112 175.510 0.014 0.000 1.267 177 N CA -0.384 52.692 53.050 0.044 0.000 0.975 177 N CB 0.225 38.722 38.487 0.016 0.000 1.167 177 N HN 0.359 nan 8.380 nan 0.000 0.581 178 D N -0.392 120.015 120.400 0.012 0.000 2.116 178 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 178 D C 1.716 178.009 176.300 -0.010 0.000 0.998 178 D CA 2.301 56.306 54.000 0.009 0.000 0.836 178 D CB -0.747 40.059 40.800 0.010 0.000 0.951 178 D HN 0.702 nan 8.370 nan 0.000 0.449 179 A N 0.616 123.415 122.820 -0.034 0.000 1.902 179 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 179 A C 2.149 179.674 177.584 -0.099 0.000 1.181 179 A CA 1.527 53.533 52.037 -0.051 0.000 0.623 179 A CB -0.597 18.373 19.000 -0.049 0.000 0.818 179 A HN 0.240 nan 8.150 nan 0.000 0.443 180 Q N -0.680 119.003 119.800 -0.195 0.000 2.079 180 Q HA -0.148 4.191 4.340 -0.001 0.000 0.200 180 Q C 2.361 178.311 176.000 -0.085 0.000 0.974 180 Q CA 1.547 57.110 55.803 -0.401 0.000 0.840 180 Q CB -0.163 27.912 28.738 -1.105 0.000 0.898 180 Q HN 0.636 nan 8.270 nan 0.000 0.430 181 R N 0.162 120.695 120.500 0.055 0.000 2.081 181 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 181 R C 2.311 178.645 176.300 0.058 0.000 1.131 181 R CA 1.390 57.564 56.100 0.123 0.000 0.960 181 R CB -0.189 30.171 30.300 0.100 0.000 0.856 181 R HN 0.145 nan 8.270 nan 0.000 0.436 182 Q N 0.922 120.735 119.800 0.022 0.000 2.046 182 Q HA -0.066 4.273 4.340 -0.001 0.000 0.200 182 Q C 2.005 178.010 176.000 0.007 0.000 0.975 182 Q CA 2.030 57.840 55.803 0.012 0.000 0.836 182 Q CB -0.325 28.416 28.738 0.005 0.000 0.896 182 Q HN 0.335 nan 8.270 nan 0.000 0.428 183 A N -0.806 122.009 122.820 -0.007 0.000 2.024 183 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 183 A C 2.218 179.808 177.584 0.010 0.000 1.164 183 A CA 2.009 54.040 52.037 -0.010 0.000 0.643 183 A CB -0.904 18.074 19.000 -0.036 0.000 0.806 183 A HN 0.501 nan 8.150 nan 0.000 0.451 184 T N -0.353 114.226 114.554 0.042 0.000 2.857 184 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 184 T C 1.911 176.628 174.700 0.029 0.000 1.048 184 T CA 1.448 63.584 62.100 0.060 0.000 1.139 184 T CB -0.114 68.825 68.868 0.119 0.000 0.874 184 T HN 0.542 nan 8.240 nan 0.000 0.455 185 K N 0.967 121.380 120.400 0.023 0.000 2.057 185 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 185 K C 2.036 178.634 176.600 -0.003 0.000 1.049 185 K CA 1.455 57.746 56.287 0.007 0.000 0.931 185 K CB -0.179 32.325 32.500 0.008 0.000 0.714 185 K HN 0.231 nan 8.250 nan 0.000 0.440 186 D N 0.821 121.221 120.400 0.000 0.000 2.123 186 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 186 D C 1.832 178.127 176.300 -0.009 0.000 0.992 186 D CA 1.324 55.322 54.000 -0.004 0.000 0.833 186 D CB -0.292 40.507 40.800 -0.002 0.000 0.954 186 D HN 0.196 nan 8.370 nan 0.000 0.455 187 A N 0.773 123.588 122.820 -0.009 0.000 1.917 187 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 187 A C 2.387 179.960 177.584 -0.018 0.000 1.182 187 A CA 2.353 54.381 52.037 -0.015 0.000 0.633 187 A CB -1.160 17.834 19.000 -0.010 0.000 0.819 187 A HN 0.328 nan 8.150 nan 0.000 0.448 188 G N -1.388 107.402 108.800 -0.017 0.000 2.404 188 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 188 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 188 G C 1.586 176.466 174.900 -0.032 0.000 1.174 188 G CA 1.602 46.686 45.100 -0.025 0.000 0.780 188 G HN 0.429 nan 8.290 nan 0.000 0.537 189 T N 1.585 116.121 114.554 -0.030 0.000 2.684 189 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 189 T C 2.381 177.068 174.700 -0.022 0.000 1.036 189 T CA 1.250 63.331 62.100 -0.031 0.000 1.148 189 T CB -0.226 68.629 68.868 -0.023 0.000 0.863 189 T HN 0.248 nan 8.240 nan 0.000 0.436 190 I N 1.353 121.914 120.570 -0.015 0.000 2.264 190 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 190 I C 2.679 178.789 176.117 -0.012 0.000 1.111 190 I CA 1.183 62.478 61.300 -0.008 0.000 1.382 190 I CB -0.369 37.628 38.000 -0.005 0.000 1.060 190 I HN 0.187 nan 8.210 nan 0.000 0.418 191 A N 0.259 123.068 122.820 -0.020 0.000 2.235 191 A HA 0.249 4.569 4.320 -0.001 0.000 0.208 191 A C 1.828 179.399 177.584 -0.020 0.000 1.172 191 A CA 0.819 52.843 52.037 -0.021 0.000 0.786 191 A CB -0.744 18.241 19.000 -0.025 0.000 0.804 191 A HN 0.614 nan 8.150 nan 0.000 0.479 192 G N -1.424 107.361 108.800 -0.025 0.000 2.137 192 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.237 192 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.237 192 G C -0.116 174.756 174.900 -0.048 0.000 1.002 192 G CA 0.295 45.377 45.100 -0.029 0.000 0.702 192 G HN 0.477 nan 8.290 nan 0.000 0.515 193 L N 0.688 121.876 121.223 -0.059 0.000 2.325 193 L HA 0.401 4.740 4.340 -0.001 0.000 0.281 193 L C 0.120 176.910 176.870 -0.133 0.000 1.004 193 L CA -1.075 53.715 54.840 -0.084 0.000 0.823 193 L CB 1.593 43.624 42.059 -0.047 0.000 1.236 193 L HN 0.135 nan 8.230 nan 0.000 0.415 194 N N 3.290 121.830 118.700 -0.268 0.000 2.399 194 N HA 0.074 4.813 4.740 -0.001 0.000 0.259 194 N C -0.772 174.625 175.510 -0.188 0.000 1.160 194 N CA -0.184 52.674 53.050 -0.320 0.000 0.946 194 N CB 1.112 39.169 38.487 -0.717 0.000 1.156 194 N HN 0.257 nan 8.380 nan 0.000 0.489 195 V N 6.845 126.708 119.914 -0.085 0.000 2.356 195 V HA 0.059 4.178 4.120 -0.001 0.000 0.258 195 V C 1.708 177.800 176.094 -0.003 0.000 1.065 195 V CA -0.079 62.204 62.300 -0.028 0.000 0.935 195 V CB 0.164 31.977 31.823 -0.017 0.000 1.061 195 V HN 0.660 nan 8.190 nan 0.000 0.484 196 M N 4.049 123.668 119.600 0.033 0.000 2.254 196 M HA 0.103 4.582 4.480 -0.001 0.000 0.265 196 M C 0.712 177.033 176.300 0.035 0.000 1.066 196 M CA 1.374 56.710 55.300 0.059 0.000 1.123 196 M CB -0.147 32.518 32.600 0.108 0.000 1.388 196 M HN 0.669 nan 8.290 nan 0.000 0.425 197 R N 0.080 120.594 120.500 0.023 0.000 2.643 197 R HA 0.632 4.971 4.340 -0.001 0.000 0.269 197 R C -1.375 174.926 176.300 0.003 0.000 1.037 197 R CA -0.811 55.297 56.100 0.012 0.000 0.894 197 R CB 1.715 32.021 30.300 0.010 0.000 1.238 197 R HN -0.076 nan 8.270 nan 0.000 0.459 198 I N 3.996 124.566 120.570 0.000 0.000 2.339 198 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 198 I C 0.309 176.413 176.117 -0.023 0.000 0.994 198 I CA -0.767 60.527 61.300 -0.010 0.000 1.191 198 I CB 1.348 39.352 38.000 0.006 0.000 1.343 198 I HN 0.688 nan 8.210 nan 0.000 0.458 199 I N 4.159 124.701 120.570 -0.046 0.000 2.846 199 I HA 0.567 4.736 4.170 -0.001 0.000 0.307 199 I C -0.362 175.694 176.117 -0.102 0.000 1.053 199 I CA -0.874 60.389 61.300 -0.062 0.000 1.050 199 I CB 2.003 39.967 38.000 -0.060 0.000 1.239 199 I HN 0.287 nan 8.210 nan 0.000 0.439 200 N N 3.438 122.069 118.700 -0.115 0.000 2.520 200 N HA 0.104 4.843 4.740 -0.001 0.000 0.273 200 N C 0.502 175.912 175.510 -0.167 0.000 1.155 200 N CA -0.052 52.906 53.050 -0.153 0.000 0.967 200 N CB 1.386 39.797 38.487 -0.127 0.000 1.092 200 N HN 0.728 nan 8.380 nan 0.000 0.457 201 E N 2.043 122.129 120.200 -0.191 0.000 2.058 201 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 201 E C -0.786 175.734 176.600 -0.133 0.000 0.997 201 E CA 1.300 57.603 56.400 -0.161 0.000 0.801 201 E CB -0.454 29.137 29.700 -0.182 0.000 0.746 201 E HN 0.583 nan 8.360 nan 0.000 0.450 202 P HA -0.084 nan 4.420 nan 0.000 0.221 202 P C 1.049 178.248 177.300 -0.169 0.000 1.150 202 P CA 1.332 64.367 63.100 -0.108 0.000 0.800 202 P CB 0.098 31.750 31.700 -0.081 0.000 0.787 203 T N 0.136 114.543 114.554 -0.245 0.000 2.809 203 T HA 0.023 4.372 4.350 -0.001 0.000 0.260 203 T C 2.103 176.533 174.700 -0.451 0.000 1.039 203 T CA 1.358 63.169 62.100 -0.482 0.000 1.141 203 T CB -0.865 67.739 68.868 -0.440 0.000 0.869 203 T HN 0.032 nan 8.240 nan 0.000 0.437 204 A N 2.040 124.708 122.820 -0.254 0.000 1.896 204 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 204 A C 2.670 180.183 177.584 -0.118 0.000 1.206 204 A CA 2.409 54.355 52.037 -0.152 0.000 0.647 204 A CB -1.411 17.529 19.000 -0.099 0.000 0.828 204 A HN 0.532 nan 8.150 nan 0.000 0.455 205 A N -0.466 122.295 122.820 -0.099 0.000 1.892 205 A HA 0.052 4.372 4.320 -0.001 0.000 0.218 205 A C 2.572 180.160 177.584 0.007 0.000 1.188 205 A CA 2.776 54.792 52.037 -0.035 0.000 0.631 205 A CB -1.220 17.783 19.000 0.004 0.000 0.822 205 A HN 1.307 nan 8.150 nan 0.000 0.447 206 A N -0.197 122.589 122.820 -0.056 0.000 1.902 206 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 206 A C 2.143 179.760 177.584 0.055 0.000 1.181 206 A CA 1.556 53.599 52.037 0.010 0.000 0.623 206 A CB -0.653 18.310 19.000 -0.061 0.000 0.818 206 A HN 0.525 nan 8.150 nan 0.000 0.443 207 I N -0.186 120.336 120.570 -0.081 0.000 2.163 207 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 207 I C 3.021 179.166 176.117 0.048 0.000 1.085 207 I CA 1.166 62.486 61.300 0.032 0.000 1.347 207 I CB -0.517 37.466 38.000 -0.029 0.000 1.044 207 I HN 0.383 nan 8.210 nan 0.000 0.408 208 A N 0.279 123.083 122.820 -0.026 0.000 1.927 208 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 208 A C 2.031 179.361 177.584 -0.422 0.000 1.185 208 A CA 1.942 53.848 52.037 -0.219 0.000 0.639 208 A CB -1.124 17.630 19.000 -0.409 0.000 0.820 208 A HN 0.499 nan 8.150 nan 0.000 0.451 209 Y N -0.699 119.530 120.300 -0.119 0.000 2.529 209 Y HA 0.315 4.864 4.550 -0.001 0.000 0.290 209 Y C 1.832 177.726 175.900 -0.011 0.000 1.177 209 Y CA 0.174 58.221 58.100 -0.088 0.000 1.305 209 Y CB -0.352 38.065 38.460 -0.072 0.000 1.047 209 Y HN 0.493 nan 8.280 nan 0.000 0.522 210 G N 0.478 109.362 108.800 0.141 0.000 2.221 210 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.265 210 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.265 210 G C 0.845 175.837 174.900 0.153 0.000 1.041 210 G CA 0.519 45.702 45.100 0.139 0.000 0.807 210 G HN 0.470 nan 8.290 nan 0.000 0.502 211 L N 0.196 121.543 121.223 0.205 0.000 2.376 211 L HA 0.026 4.365 4.340 -0.001 0.000 0.219 211 L C 2.520 179.487 176.870 0.161 0.000 1.133 211 L CA 1.248 56.203 54.840 0.190 0.000 0.816 211 L CB -0.341 41.849 42.059 0.219 0.000 0.933 211 L HN 0.458 nan 8.230 nan 0.000 0.449 212 D N 0.345 120.887 120.400 0.238 0.000 2.310 212 D HA -0.187 4.453 4.640 -0.001 0.000 0.212 212 D C 1.443 177.731 176.300 -0.021 0.000 0.965 212 D CA 0.848 54.852 54.000 0.007 0.000 0.879 212 D CB -0.232 40.657 40.800 0.148 0.000 0.921 212 D HN 0.295 nan 8.370 nan 0.000 0.510 213 K N 0.016 120.436 120.400 0.033 0.000 2.487 213 K HA 0.072 4.392 4.320 -0.001 0.000 0.192 213 K C 0.445 177.044 176.600 -0.001 0.000 1.027 213 K CA -0.153 56.144 56.287 0.016 0.000 1.054 213 K CB 0.345 32.868 32.500 0.038 0.000 0.824 213 K HN -0.013 nan 8.250 nan 0.000 0.510 214 R N 2.256 122.748 120.500 -0.013 0.000 2.248 214 R HA 0.080 4.419 4.340 -0.001 0.000 0.328 214 R C -0.095 176.181 176.300 -0.041 0.000 1.067 214 R CA -0.106 55.981 56.100 -0.021 0.000 0.924 214 R CB 0.551 30.840 30.300 -0.018 0.000 1.013 214 R HN 0.149 nan 8.270 nan 0.000 0.454 215 E N 1.443 121.626 120.200 -0.029 0.000 2.360 215 E HA 0.309 4.658 4.350 -0.001 0.000 0.269 215 E C 0.441 177.021 176.600 -0.033 0.000 1.022 215 E CA 0.954 57.335 56.400 -0.031 0.000 0.887 215 E CB 0.638 30.325 29.700 -0.021 0.000 0.990 215 E HN 0.759 nan 8.360 nan 0.000 0.426 216 G N 3.143 111.920 108.800 -0.038 0.000 2.685 216 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.387 216 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.387 216 G C -0.771 174.104 174.900 -0.042 0.000 1.324 216 G CA -0.266 44.813 45.100 -0.033 0.000 0.878 216 G HN 0.691 nan 8.290 nan 0.000 0.527 217 E N 0.321 120.502 120.200 -0.032 0.000 2.227 217 E HA 0.540 4.889 4.350 -0.001 0.000 0.282 217 E C -0.204 176.382 176.600 -0.023 0.000 1.015 217 E CA -0.599 55.782 56.400 -0.032 0.000 0.823 217 E CB 0.435 30.123 29.700 -0.022 0.000 1.081 217 E HN 0.372 nan 8.360 nan 0.000 0.396 218 K N 3.205 123.590 120.400 -0.025 0.000 2.469 218 K HA 0.390 4.709 4.320 -0.001 0.000 0.254 218 K C -1.044 175.558 176.600 0.005 0.000 0.939 218 K CA -1.011 55.269 56.287 -0.011 0.000 0.812 218 K CB 1.635 34.126 32.500 -0.015 0.000 1.301 218 K HN 0.471 nan 8.250 nan 0.000 0.433 219 N N 2.581 121.289 118.700 0.013 0.000 2.426 219 N HA 0.372 5.111 4.740 -0.001 0.000 0.257 219 N C -0.345 175.177 175.510 0.020 0.000 1.002 219 N CA -0.291 52.776 53.050 0.027 0.000 0.942 219 N CB 1.122 39.631 38.487 0.035 0.000 1.112 219 N HN 0.407 nan 8.380 nan 0.000 0.499 220 I N 2.059 122.655 120.570 0.042 0.000 2.354 220 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 220 I C -0.156 175.977 176.117 0.027 0.000 0.989 220 I CA -0.814 60.505 61.300 0.032 0.000 1.188 220 I CB 1.746 39.799 38.000 0.088 0.000 1.342 220 I HN 0.201 nan 8.210 nan 0.000 0.457 221 L N 7.896 129.109 121.223 -0.018 0.000 2.280 221 L HA 0.514 4.854 4.340 -0.001 0.000 0.287 221 L C -0.681 176.206 176.870 0.030 0.000 1.023 221 L CA -0.485 54.366 54.840 0.019 0.000 0.819 221 L CB 1.213 43.295 42.059 0.039 0.000 1.212 221 L HN 0.326 nan 8.230 nan 0.000 0.420 222 V N 5.504 125.452 119.914 0.056 0.000 2.407 222 V HA 0.287 4.407 4.120 -0.001 0.000 0.278 222 V C -0.438 175.734 176.094 0.130 0.000 1.037 222 V CA -0.297 62.045 62.300 0.071 0.000 0.900 222 V CB 1.153 32.991 31.823 0.025 0.000 0.983 222 V HN 0.602 nan 8.190 nan 0.000 0.459 223 F N 4.537 124.504 119.950 0.028 0.000 2.382 223 F HA 0.542 5.069 4.527 0.000 0.000 0.361 223 F C -0.331 175.545 175.800 0.127 0.000 1.109 223 F CA -0.437 57.619 58.000 0.094 0.000 1.031 223 F CB 1.084 40.165 39.000 0.135 0.000 1.234 223 F HN 0.525 nan 8.300 nan 0.000 0.445 224 D N 7.206 127.577 120.400 -0.049 0.000 2.438 224 D HA 0.173 4.812 4.640 -0.001 0.000 0.257 224 D C -1.644 174.709 176.300 0.089 0.000 1.148 224 D CA -0.335 53.689 54.000 0.041 0.000 0.902 224 D CB 1.154 41.942 40.800 -0.021 0.000 1.062 224 D HN 0.498 nan 8.370 nan 0.000 0.518 225 L N 4.267 125.605 121.223 0.191 0.000 2.314 225 L HA 0.638 4.977 4.340 -0.001 0.000 0.275 225 L C 0.502 177.476 176.870 0.173 0.000 1.068 225 L CA -0.233 54.745 54.840 0.230 0.000 0.894 225 L CB 0.850 43.047 42.059 0.230 0.000 1.275 225 L HN 0.353 nan 8.230 nan 0.000 0.432 226 G N 2.055 110.935 108.800 0.133 0.000 2.532 226 G HA2 0.405 4.364 3.960 -0.001 0.000 0.291 226 G HA3 0.405 4.364 3.960 -0.001 0.000 0.291 226 G C 0.828 175.783 174.900 0.093 0.000 1.349 226 G CA -0.153 45.014 45.100 0.113 0.000 1.038 226 G HN 0.674 nan 8.290 nan 0.000 0.518 227 G N -0.999 107.875 108.800 0.125 0.000 2.442 227 G HA2 0.138 4.097 3.960 -0.001 0.000 0.219 227 G HA3 0.138 4.097 3.960 -0.001 0.000 0.219 227 G C 1.315 176.222 174.900 0.013 0.000 1.141 227 G CA 1.664 46.828 45.100 0.106 0.000 0.763 227 G HN 1.059 nan 8.290 nan 0.000 0.554 228 G N -1.281 107.528 108.800 0.015 0.000 2.692 228 G HA2 0.360 4.320 3.960 -0.001 0.000 0.201 228 G HA3 0.360 4.320 3.960 -0.001 0.000 0.201 228 G C 0.531 175.405 174.900 -0.043 0.000 1.063 228 G CA 0.962 46.050 45.100 -0.020 0.000 0.790 228 G HN 0.716 nan 8.290 nan 0.000 0.599 229 T N -1.906 112.646 114.554 -0.004 0.000 2.887 229 T HA 0.656 5.005 4.350 -0.001 0.000 0.288 229 T C -1.542 173.220 174.700 0.103 0.000 1.021 229 T CA -0.905 61.201 62.100 0.010 0.000 1.000 229 T CB 2.585 71.461 68.868 0.013 0.000 1.034 229 T HN 0.065 nan 8.240 nan 0.000 0.467 230 F N 2.179 122.075 119.950 -0.089 0.000 2.403 230 F HA 0.534 5.060 4.527 -0.002 0.000 0.355 230 F C -1.257 174.470 175.800 -0.121 0.000 1.119 230 F CA -1.581 56.344 58.000 -0.125 0.000 1.007 230 F CB 0.938 39.857 39.000 -0.134 0.000 1.194 230 F HN 0.586 nan 8.300 nan 0.000 0.443 231 D N 5.797 125.928 120.400 -0.449 0.000 2.375 231 D HA 0.452 5.091 4.640 -0.001 0.000 0.247 231 D C -0.938 174.982 176.300 -0.633 0.000 1.061 231 D CA -0.181 53.531 54.000 -0.480 0.000 0.834 231 D CB 2.887 43.615 40.800 -0.120 0.000 1.247 231 D HN 0.236 nan 8.370 nan 0.000 0.489 232 V N 1.468 121.026 119.914 -0.593 0.000 2.459 232 V HA 0.512 4.631 4.120 -0.001 0.000 0.295 232 V C -0.105 175.898 176.094 -0.151 0.000 1.029 232 V CA -0.497 61.587 62.300 -0.360 0.000 0.874 232 V CB 1.834 33.455 31.823 -0.335 0.000 0.985 232 V HN 0.507 nan 8.190 nan 0.000 0.438 233 S N 4.573 120.239 115.700 -0.057 0.000 2.614 233 S HA 0.599 5.068 4.470 -0.001 0.000 0.288 233 S C -0.883 173.734 174.600 0.029 0.000 1.137 233 S CA -0.470 57.724 58.200 -0.010 0.000 0.992 233 S CB 1.791 64.983 63.200 -0.013 0.000 1.026 233 S HN 0.638 nan 8.310 nan 0.000 0.486 234 L N 4.728 125.978 121.223 0.044 0.000 2.260 234 L HA 0.560 4.899 4.340 -0.001 0.000 0.289 234 L C -1.267 175.641 176.870 0.064 0.000 1.057 234 L CA -0.137 54.741 54.840 0.063 0.000 0.811 234 L CB 0.072 42.175 42.059 0.074 0.000 1.184 234 L HN 0.591 nan 8.230 nan 0.000 0.429 235 L N 4.180 125.449 121.223 0.077 0.000 2.334 235 L HA 0.597 4.936 4.340 -0.001 0.000 0.276 235 L C 0.037 176.975 176.870 0.113 0.000 1.014 235 L CA -0.736 54.170 54.840 0.111 0.000 0.815 235 L CB 1.772 43.928 42.059 0.162 0.000 1.268 235 L HN 0.460 nan 8.230 nan 0.000 0.428 236 T N 2.680 117.297 114.554 0.104 0.000 2.867 236 T HA 0.531 4.881 4.350 -0.001 0.000 0.282 236 T C -0.546 174.176 174.700 0.037 0.000 1.000 236 T CA -0.259 61.878 62.100 0.062 0.000 1.042 236 T CB 1.997 70.885 68.868 0.034 0.000 0.973 236 T HN 0.285 nan 8.240 nan 0.000 0.465 237 I N 2.754 123.295 120.570 -0.048 0.000 2.404 237 I HA 0.620 4.789 4.170 -0.001 0.000 0.293 237 I C -1.285 174.728 176.117 -0.173 0.000 0.992 237 I CA -0.735 60.417 61.300 -0.246 0.000 1.149 237 I CB 1.572 39.360 38.000 -0.354 0.000 1.315 237 I HN 0.495 nan 8.210 nan 0.000 0.446 238 D N 6.192 126.476 120.400 -0.194 0.000 2.613 238 D HA 0.332 4.971 4.640 -0.001 0.000 0.230 238 D C -0.736 175.489 176.300 -0.124 0.000 1.365 238 D CA 0.010 53.938 54.000 -0.121 0.000 0.976 238 D CB 0.563 41.320 40.800 -0.072 0.000 1.415 238 D HN 0.547 nan 8.370 nan 0.000 0.589 239 N N 2.861 121.496 118.700 -0.109 0.000 2.747 239 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 239 N C 0.930 176.374 175.510 -0.110 0.000 1.107 239 N CA 1.428 54.425 53.050 -0.089 0.000 0.707 239 N CB -1.326 37.126 38.487 -0.059 0.000 1.054 239 N HN 0.977 nan 8.380 nan 0.000 0.555 240 G N -2.380 106.313 108.800 -0.179 0.000 2.159 240 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.256 240 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.256 240 G C -0.106 174.645 174.900 -0.247 0.000 0.977 240 G CA 0.300 45.275 45.100 -0.209 0.000 0.652 240 G HN 0.567 nan 8.290 nan 0.000 0.531 241 V N 0.974 120.732 119.914 -0.259 0.000 2.384 241 V HA 0.666 4.785 4.120 -0.001 0.000 0.287 241 V C 0.193 176.141 176.094 -0.243 0.000 1.020 241 V CA -0.979 61.223 62.300 -0.162 0.000 0.850 241 V CB 1.076 32.861 31.823 -0.064 0.000 0.987 241 V HN 0.210 nan 8.190 nan 0.000 0.436 242 F N 2.700 122.653 119.950 0.005 0.000 2.396 242 F HA 0.484 5.010 4.527 -0.002 0.000 0.343 242 F C 0.634 176.438 175.800 0.006 0.000 1.104 242 F CA -0.028 57.975 58.000 0.006 0.000 1.161 242 F CB 0.982 39.985 39.000 0.005 0.000 1.146 242 F HN 0.513 nan 8.300 nan 0.000 0.522 243 E N 2.347 122.658 120.200 0.184 0.000 2.246 243 E HA 0.424 4.774 4.350 -0.001 0.000 0.266 243 E C -1.701 174.969 176.600 0.116 0.000 0.880 243 E CA -0.691 55.778 56.400 0.114 0.000 0.762 243 E CB 1.905 31.644 29.700 0.065 0.000 1.180 243 E HN 0.397 nan 8.360 nan 0.000 0.416 244 V N 5.686 125.653 119.914 0.088 0.000 2.389 244 V HA 0.046 4.165 4.120 -0.001 0.000 0.264 244 V C 1.019 177.148 176.094 0.058 0.000 1.049 244 V CA -0.052 62.288 62.300 0.067 0.000 0.932 244 V CB 1.040 32.889 31.823 0.043 0.000 1.011 244 V HN 0.687 nan 8.190 nan 0.000 0.475 245 V N 4.173 124.122 119.914 0.058 0.000 2.426 245 V HA 0.357 4.476 4.120 -0.001 0.000 0.242 245 V C 0.869 176.991 176.094 0.047 0.000 1.036 245 V CA 1.356 63.687 62.300 0.051 0.000 1.044 245 V CB -0.073 31.781 31.823 0.052 0.000 0.688 245 V HN 0.879 nan 8.190 nan 0.000 0.462 246 A N -0.165 122.683 122.820 0.046 0.000 2.572 246 A HA 0.738 5.057 4.320 -0.001 0.000 0.295 246 A C -0.426 177.176 177.584 0.031 0.000 1.072 246 A CA 0.150 52.211 52.037 0.039 0.000 0.691 246 A CB 1.770 20.794 19.000 0.039 0.000 1.291 246 A HN 0.319 nan 8.150 nan 0.000 0.404 247 T N -0.387 114.180 114.554 0.022 0.000 2.912 247 T HA 0.754 5.103 4.350 -0.001 0.000 0.299 247 T C -0.726 173.949 174.700 -0.041 0.000 1.052 247 T CA -0.718 61.385 62.100 0.005 0.000 0.996 247 T CB 1.794 70.703 68.868 0.069 0.000 1.070 247 T HN 0.761 nan 8.240 nan 0.000 0.465 248 N N 0.127 118.767 118.700 -0.101 0.000 3.316 248 N HA 0.790 5.530 4.740 -0.001 0.000 0.300 248 N C -0.254 175.098 175.510 -0.264 0.000 1.567 248 N CA 0.304 53.270 53.050 -0.139 0.000 0.821 248 N CB 1.834 40.266 38.487 -0.091 0.000 1.748 248 N HN 1.263 nan 8.380 nan 0.000 0.603 249 G N 0.216 108.861 108.800 -0.258 0.000 2.334 249 G HA2 0.090 4.050 3.960 -0.001 0.000 0.249 249 G HA3 0.090 4.050 3.960 -0.001 0.000 0.249 249 G C -2.261 172.597 174.900 -0.069 0.000 1.327 249 G CA -0.355 44.510 45.100 -0.393 0.000 0.979 249 G HN 0.590 nan 8.290 nan 0.000 0.471 250 D N -0.287 120.140 120.400 0.045 0.000 2.616 250 D HA 0.502 5.142 4.640 -0.001 0.000 0.238 250 D C 1.501 177.829 176.300 0.047 0.000 1.354 250 D CA 0.454 54.518 54.000 0.107 0.000 0.970 250 D CB 1.370 42.300 40.800 0.215 0.000 1.369 250 D HN 0.667 nan 8.370 nan 0.000 0.585 251 T N 0.585 115.129 114.554 -0.017 0.000 3.051 251 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 251 T C 0.635 175.118 174.700 -0.362 0.000 1.127 251 T CA 1.059 63.072 62.100 -0.145 0.000 1.107 251 T CB -0.253 68.530 68.868 -0.141 0.000 0.898 251 T HN 0.438 nan 8.240 nan 0.000 0.517 252 H N -0.377 118.681 119.070 -0.020 0.000 2.674 252 H HA 0.632 5.188 4.556 -0.001 0.000 0.235 252 H C -1.107 174.184 175.328 -0.062 0.000 1.330 252 H CA -0.662 55.352 56.048 -0.057 0.000 1.052 252 H CB 0.395 30.085 29.762 -0.120 0.000 1.954 252 H HN 0.181 nan 8.280 nan 0.000 0.566 253 L N 0.618 121.852 121.223 0.017 0.000 2.410 253 L HA 0.826 5.165 4.340 -0.001 0.000 0.270 253 L C -0.118 176.691 176.870 -0.102 0.000 0.983 253 L CA -0.166 54.649 54.840 -0.042 0.000 0.822 253 L CB 1.684 43.743 42.059 0.001 0.000 1.285 253 L HN 0.333 nan 8.230 nan 0.000 0.409 254 G N 1.659 110.286 108.800 -0.289 0.000 2.559 254 G HA2 0.421 4.381 3.960 -0.001 0.000 0.291 254 G HA3 0.421 4.381 3.960 -0.001 0.000 0.291 254 G C 0.327 174.797 174.900 -0.717 0.000 1.424 254 G CA -0.109 44.802 45.100 -0.315 0.000 0.786 254 G HN 0.864 nan 8.290 nan 0.000 0.485 255 G N -0.304 108.260 108.800 -0.393 0.000 2.547 255 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.221 255 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.221 255 G C 1.255 176.052 174.900 -0.172 0.000 1.140 255 G CA 1.820 46.796 45.100 -0.207 0.000 0.760 255 G HN 0.702 nan 8.290 nan 0.000 0.583 256 E N 0.361 120.482 120.200 -0.133 0.000 2.110 256 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 256 E C 2.077 178.625 176.600 -0.086 0.000 0.988 256 E CA 1.084 57.449 56.400 -0.060 0.000 0.804 256 E CB -0.027 29.646 29.700 -0.044 0.000 0.745 256 E HN 0.452 nan 8.360 nan 0.000 0.458 257 D N 0.083 120.343 120.400 -0.234 0.000 2.183 257 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 257 D C 1.686 177.966 176.300 -0.033 0.000 0.969 257 D CA 0.771 54.672 54.000 -0.164 0.000 0.842 257 D CB -0.101 40.567 40.800 -0.220 0.000 0.957 257 D HN 0.174 nan 8.370 nan 0.000 0.484 258 F N 2.042 122.019 119.950 0.044 0.000 2.134 258 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 258 F C 2.151 178.027 175.800 0.127 0.000 1.097 258 F CA 0.469 58.490 58.000 0.034 0.000 1.264 258 F CB -0.977 38.136 39.000 0.189 0.000 1.001 258 F HN -0.139 nan 8.300 nan 0.000 0.479 259 D N -0.215 120.367 120.400 0.304 0.000 2.097 259 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 259 D C 2.180 178.578 176.300 0.162 0.000 0.984 259 D CA 1.015 55.158 54.000 0.238 0.000 0.826 259 D CB -0.547 40.351 40.800 0.164 0.000 0.973 259 D HN 0.161 nan 8.370 nan 0.000 0.460 260 Q N 0.437 120.299 119.800 0.102 0.000 2.234 260 Q HA -0.077 4.262 4.340 -0.001 0.000 0.206 260 Q C 1.955 177.998 176.000 0.071 0.000 0.980 260 Q CA 1.103 56.949 55.803 0.071 0.000 0.869 260 Q CB 0.064 28.823 28.738 0.034 0.000 0.912 260 Q HN 0.072 nan 8.270 nan 0.000 0.436 261 R N -0.995 119.545 120.500 0.066 0.000 2.073 261 R HA -0.010 4.329 4.340 -0.001 0.000 0.229 261 R C 2.175 178.503 176.300 0.046 0.000 1.120 261 R CA 1.095 57.208 56.100 0.022 0.000 0.967 261 R CB -0.782 29.485 30.300 -0.055 0.000 0.862 261 R HN 0.207 nan 8.270 nan 0.000 0.436 262 V N 1.390 121.370 119.914 0.111 0.000 2.358 262 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 262 V C 2.449 178.676 176.094 0.221 0.000 1.047 262 V CA 1.620 64.016 62.300 0.160 0.000 1.035 262 V CB -0.448 31.560 31.823 0.309 0.000 0.658 262 V HN 0.164 nan 8.190 nan 0.000 0.452 263 M N 0.724 120.455 119.600 0.219 0.000 2.163 263 M HA -0.274 4.205 4.480 -0.001 0.000 0.258 263 M C 2.346 178.749 176.300 0.172 0.000 1.071 263 M CA 2.548 57.968 55.300 0.201 0.000 1.093 263 M CB -0.632 32.045 32.600 0.129 0.000 1.285 263 M HN 0.584 nan 8.290 nan 0.000 0.420 264 E N -1.842 118.429 120.200 0.118 0.000 2.160 264 E HA -0.332 4.017 4.350 -0.001 0.000 0.195 264 E C 1.885 178.541 176.600 0.094 0.000 0.991 264 E CA 1.928 58.383 56.400 0.092 0.000 0.810 264 E CB -1.030 28.706 29.700 0.060 0.000 0.742 264 E HN 0.799 nan 8.360 nan 0.000 0.466 265 H N 0.141 119.187 119.070 -0.040 0.000 2.353 265 H HA -0.118 4.438 4.556 -0.001 0.000 0.300 265 H C 1.502 176.761 175.328 -0.115 0.000 1.090 265 H CA 1.939 57.899 56.048 -0.146 0.000 1.327 265 H CB -0.204 29.378 29.762 -0.301 0.000 1.383 265 H HN 0.124 nan 8.280 nan 0.000 0.508 266 F N -0.023 119.944 119.950 0.028 0.000 2.293 266 F HA 0.056 4.582 4.527 -0.001 0.000 0.297 266 F C 2.319 178.196 175.800 0.129 0.000 1.089 266 F CA 0.626 58.654 58.000 0.047 0.000 1.377 266 F CB -0.349 38.762 39.000 0.184 0.000 1.051 266 F HN 0.189 nan 8.300 nan 0.000 0.511 267 I N -0.032 120.696 120.570 0.264 0.000 2.226 267 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 267 I C 2.153 178.372 176.117 0.170 0.000 1.100 267 I CA 1.437 62.857 61.300 0.201 0.000 1.374 267 I CB -0.474 37.599 38.000 0.122 0.000 1.057 267 I HN 0.081 nan 8.210 nan 0.000 0.413 268 K N 0.419 120.881 120.400 0.104 0.000 2.025 268 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 268 K C 2.092 178.732 176.600 0.067 0.000 1.049 268 K CA 1.185 57.511 56.287 0.064 0.000 0.933 268 K CB -0.290 32.225 32.500 0.026 0.000 0.714 268 K HN 0.099 nan 8.250 nan 0.000 0.438 269 L N 0.101 121.352 121.223 0.046 0.000 2.093 269 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 269 L C 2.125 179.081 176.870 0.143 0.000 1.085 269 L CA 1.555 56.425 54.840 0.049 0.000 0.755 269 L CB -0.364 41.681 42.059 -0.025 0.000 0.904 269 L HN 0.154 nan 8.230 nan 0.000 0.435 270 Y N -0.399 119.976 120.300 0.126 0.000 2.373 270 Y HA -0.199 4.350 4.550 -0.001 0.000 0.293 270 Y C 2.507 178.464 175.900 0.096 0.000 1.129 270 Y CA 1.658 59.850 58.100 0.153 0.000 1.226 270 Y CB 0.083 38.730 38.460 0.311 0.000 1.000 270 Y HN 0.174 nan 8.280 nan 0.000 0.549 271 K N 1.141 121.654 120.400 0.187 0.000 2.031 271 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 271 K C 2.362 178.973 176.600 0.019 0.000 1.049 271 K CA 2.328 58.666 56.287 0.084 0.000 0.939 271 K CB -0.635 31.912 32.500 0.080 0.000 0.717 271 K HN 0.107 nan 8.250 nan 0.000 0.438 272 K N 1.441 121.854 120.400 0.023 0.000 2.034 272 K HA -0.226 4.094 4.320 -0.001 0.000 0.214 272 K C 2.275 178.856 176.600 -0.031 0.000 1.051 272 K CA 2.376 58.663 56.287 -0.001 0.000 0.931 272 K CB -0.862 31.640 32.500 0.004 0.000 0.715 272 K HN 0.439 nan 8.250 nan 0.000 0.446 273 K N -0.559 119.804 120.400 -0.062 0.000 2.062 273 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 273 K C 2.306 178.816 176.600 -0.149 0.000 1.051 273 K CA 1.762 57.984 56.287 -0.108 0.000 0.941 273 K CB 0.194 32.610 32.500 -0.139 0.000 0.719 273 K HN 0.674 nan 8.250 nan 0.000 0.440 274 T N -4.257 110.169 114.554 -0.213 0.000 3.043 274 T HA 0.218 4.567 4.350 -0.001 0.000 0.272 274 T C 1.225 175.877 174.700 -0.080 0.000 0.990 274 T CA 0.343 62.319 62.100 -0.207 0.000 0.897 274 T CB 0.928 69.530 68.868 -0.443 0.000 1.111 274 T HN 0.268 nan 8.240 nan 0.000 0.529 275 G N 2.086 110.859 108.800 -0.046 0.000 2.186 275 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.266 275 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.266 275 G C 0.010 174.933 174.900 0.038 0.000 0.982 275 G CA 0.427 45.530 45.100 0.004 0.000 0.670 275 G HN 0.633 nan 8.290 nan 0.000 0.533 276 K N 0.790 121.220 120.400 0.052 0.000 2.110 276 K HA 0.434 4.754 4.320 -0.001 0.000 0.263 276 K C -0.805 175.796 176.600 0.002 0.000 0.975 276 K CA -0.658 55.687 56.287 0.096 0.000 0.895 276 K CB 1.243 33.887 32.500 0.240 0.000 1.060 276 K HN 0.097 nan 8.250 nan 0.000 0.448 277 D N 2.493 122.843 120.400 -0.084 0.000 2.443 277 D HA 0.071 4.710 4.640 -0.001 0.000 0.221 277 D C 1.094 177.128 176.300 -0.444 0.000 1.097 277 D CA -0.234 53.680 54.000 -0.144 0.000 0.865 277 D CB 1.499 42.280 40.800 -0.032 0.000 1.034 277 D HN 0.036 nan 8.370 nan 0.000 0.511 278 V N 3.077 122.686 119.914 -0.508 0.000 2.515 278 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 278 V C 2.337 178.246 176.094 -0.308 0.000 1.058 278 V CA 1.440 63.310 62.300 -0.717 0.000 1.064 278 V CB -0.215 31.294 31.823 -0.523 0.000 0.675 278 V HN 0.442 nan 8.190 nan 0.000 0.461 279 R N -0.095 120.320 120.500 -0.142 0.000 2.241 279 R HA -0.137 4.202 4.340 -0.001 0.000 0.224 279 R C 2.239 178.535 176.300 -0.006 0.000 1.101 279 R CA 0.918 56.991 56.100 -0.045 0.000 0.995 279 R CB -0.219 30.076 30.300 -0.008 0.000 0.870 279 R HN 0.542 nan 8.270 nan 0.000 0.463 280 K N 0.289 120.693 120.400 0.006 0.000 2.074 280 K HA -0.143 4.177 4.320 -0.001 0.000 0.209 280 K C 0.602 177.259 176.600 0.095 0.000 1.048 280 K CA 0.944 57.275 56.287 0.074 0.000 0.926 280 K CB -0.117 32.467 32.500 0.141 0.000 0.713 280 K HN 0.052 nan 8.250 nan 0.000 0.444 281 D N 0.603 121.083 120.400 0.133 0.000 2.411 281 D HA 0.024 4.663 4.640 -0.001 0.000 0.225 281 D C 0.296 176.618 176.300 0.037 0.000 1.156 281 D CA -0.052 54.009 54.000 0.102 0.000 0.874 281 D CB 0.784 41.693 40.800 0.182 0.000 1.034 281 D HN -0.044 nan 8.370 nan 0.000 0.502 282 N N 3.131 121.854 118.700 0.039 0.000 2.309 282 N HA -0.091 4.648 4.740 -0.001 0.000 0.182 282 N C 1.542 177.071 175.510 0.031 0.000 1.018 282 N CA 1.060 54.133 53.050 0.037 0.000 0.876 282 N CB 0.280 38.798 38.487 0.052 0.000 0.972 282 N HN 0.297 nan 8.380 nan 0.000 0.434 283 R N -0.497 120.019 120.500 0.026 0.000 2.093 283 R HA 0.116 4.455 4.340 -0.001 0.000 0.224 283 R C 2.138 178.449 176.300 0.018 0.000 1.101 283 R CA 1.049 57.163 56.100 0.023 0.000 0.979 283 R CB -0.231 30.081 30.300 0.020 0.000 0.877 283 R HN 0.207 nan 8.270 nan 0.000 0.441 284 A N 0.626 123.436 122.820 -0.017 0.000 1.908 284 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 284 A C 2.279 179.882 177.584 0.031 0.000 1.181 284 A CA 1.463 53.447 52.037 -0.088 0.000 0.627 284 A CB -0.626 18.171 19.000 -0.337 0.000 0.818 284 A HN 0.118 nan 8.150 nan 0.000 0.445 285 V N -0.388 119.530 119.914 0.006 0.000 2.287 285 V HA -0.352 3.767 4.120 -0.001 0.000 0.248 285 V C 2.731 178.848 176.094 0.039 0.000 1.053 285 V CA 2.518 64.839 62.300 0.035 0.000 1.027 285 V CB -0.857 30.980 31.823 0.024 0.000 0.646 285 V HN 0.696 nan 8.190 nan 0.000 0.447 286 Q N -0.073 119.745 119.800 0.030 0.000 2.045 286 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 286 Q C 2.243 178.245 176.000 0.002 0.000 0.991 286 Q CA 2.144 57.956 55.803 0.014 0.000 0.851 286 Q CB -0.207 28.541 28.738 0.017 0.000 0.911 286 Q HN 0.573 nan 8.270 nan 0.000 0.418 287 K N -0.456 119.959 120.400 0.025 0.000 2.032 287 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 287 K C 1.921 178.479 176.600 -0.070 0.000 1.048 287 K CA 1.353 57.645 56.287 0.009 0.000 0.927 287 K CB -0.343 32.208 32.500 0.084 0.000 0.712 287 K HN 0.134 nan 8.250 nan 0.000 0.441 288 L N 1.326 122.505 121.223 -0.073 0.000 2.046 288 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 288 L C 2.305 179.096 176.870 -0.132 0.000 1.077 288 L CA 1.666 56.356 54.840 -0.249 0.000 0.747 288 L CB -0.341 41.566 42.059 -0.252 0.000 0.896 288 L HN 0.076 nan 8.230 nan 0.000 0.432 289 R N -0.765 119.706 120.500 -0.048 0.000 2.081 289 R HA -0.215 4.124 4.340 -0.001 0.000 0.235 289 R C 2.542 178.828 176.300 -0.022 0.000 1.131 289 R CA 1.718 57.809 56.100 -0.015 0.000 0.960 289 R CB -0.235 30.062 30.300 -0.005 0.000 0.856 289 R HN 0.342 nan 8.270 nan 0.000 0.436 290 R N 0.392 120.868 120.500 -0.041 0.000 2.083 290 R HA -0.140 4.199 4.340 -0.001 0.000 0.237 290 R C 1.820 178.093 176.300 -0.045 0.000 1.137 290 R CA 1.883 57.959 56.100 -0.040 0.000 0.951 290 R CB -0.036 30.237 30.300 -0.044 0.000 0.851 290 R HN 0.196 nan 8.270 nan 0.000 0.434 291 E N 0.062 120.213 120.200 -0.081 0.000 2.150 291 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 291 E C 2.073 178.635 176.600 -0.063 0.000 0.985 291 E CA 0.967 57.309 56.400 -0.096 0.000 0.814 291 E CB -0.178 29.416 29.700 -0.177 0.000 0.752 291 E HN 0.237 nan 8.360 nan 0.000 0.466 292 V N 1.437 121.328 119.914 -0.038 0.000 2.358 292 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 292 V C 2.447 178.575 176.094 0.057 0.000 1.047 292 V CA 1.789 64.120 62.300 0.052 0.000 1.035 292 V CB -0.366 31.529 31.823 0.120 0.000 0.658 292 V HN 0.272 nan 8.190 nan 0.000 0.452 293 E N 0.162 120.387 120.200 0.041 0.000 2.110 293 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 293 E C 2.224 178.832 176.600 0.013 0.000 0.988 293 E CA 1.352 57.781 56.400 0.048 0.000 0.804 293 E CB 0.020 29.750 29.700 0.049 0.000 0.745 293 E HN 0.573 nan 8.360 nan 0.000 0.458 294 K N 0.053 120.448 120.400 -0.008 0.000 2.097 294 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 294 K C 2.104 178.680 176.600 -0.039 0.000 1.050 294 K CA 0.927 57.199 56.287 -0.026 0.000 0.938 294 K CB -0.094 32.389 32.500 -0.028 0.000 0.718 294 K HN 0.100 nan 8.250 nan 0.000 0.442 295 A N 2.098 124.899 122.820 -0.031 0.000 1.865 295 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 295 A C 2.072 179.580 177.584 -0.128 0.000 1.191 295 A CA 1.965 53.976 52.037 -0.043 0.000 0.623 295 A CB -0.550 18.462 19.000 0.020 0.000 0.826 295 A HN 0.260 nan 8.150 nan 0.000 0.444 296 K N -0.557 119.757 120.400 -0.144 0.000 2.059 296 K HA -0.244 4.076 4.320 -0.001 0.000 0.212 296 K C 2.288 178.754 176.600 -0.223 0.000 1.050 296 K CA 1.958 58.067 56.287 -0.297 0.000 0.927 296 K CB -0.210 32.235 32.500 -0.091 0.000 0.714 296 K HN 0.443 nan 8.250 nan 0.000 0.447 297 R N -0.294 120.141 120.500 -0.108 0.000 2.092 297 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 297 R C 2.391 178.633 176.300 -0.096 0.000 1.119 297 R CA 1.213 57.264 56.100 -0.082 0.000 0.970 297 R CB -0.303 29.965 30.300 -0.053 0.000 0.864 297 R HN 0.307 nan 8.270 nan 0.000 0.440 298 A N 1.010 123.773 122.820 -0.095 0.000 1.902 298 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 298 A C 1.910 179.423 177.584 -0.119 0.000 1.181 298 A CA 1.119 53.104 52.037 -0.086 0.000 0.623 298 A CB -0.505 18.457 19.000 -0.064 0.000 0.818 298 A HN 0.222 nan 8.150 nan 0.000 0.443 299 L N 0.131 121.246 121.223 -0.181 0.000 2.711 299 L HA -0.016 4.324 4.340 -0.001 0.000 0.242 299 L C 1.909 178.649 176.870 -0.215 0.000 1.153 299 L CA 0.305 55.010 54.840 -0.225 0.000 0.898 299 L CB -0.185 41.660 42.059 -0.355 0.000 1.044 299 L HN 0.292 nan 8.230 nan 0.000 0.437 300 S N -1.551 114.051 115.700 -0.164 0.000 2.483 300 S HA -0.004 4.465 4.470 -0.001 0.000 0.221 300 S C 1.956 176.487 174.600 -0.115 0.000 1.030 300 S CA 0.565 58.689 58.200 -0.127 0.000 0.925 300 S CB 0.408 63.554 63.200 -0.091 0.000 0.795 300 S HN 0.434 nan 8.310 nan 0.000 0.511 301 S N 1.735 117.371 115.700 -0.106 0.000 2.310 301 S HA 0.140 4.610 4.470 -0.001 0.000 0.205 301 S C 0.802 175.330 174.600 -0.121 0.000 1.020 301 S CA 0.205 58.355 58.200 -0.083 0.000 0.939 301 S CB -0.236 62.933 63.200 -0.051 0.000 0.919 301 S HN 0.467 nan 8.310 nan 0.000 0.501 302 Q N 0.119 119.853 119.800 -0.110 0.000 2.162 302 Q HA 0.421 4.761 4.340 -0.001 0.000 0.197 302 Q C 0.333 176.228 176.000 -0.175 0.000 1.013 302 Q CA -0.539 55.224 55.803 -0.066 0.000 1.040 302 Q CB 0.411 29.151 28.738 0.003 0.000 1.114 302 Q HN 0.400 nan 8.270 nan 0.000 0.547 303 H N -1.036 118.031 119.070 -0.004 0.000 2.622 303 H HA 0.240 4.795 4.556 -0.002 0.000 0.269 303 H C -0.263 175.074 175.328 0.014 0.000 0.977 303 H CA 0.313 56.365 56.048 0.006 0.000 1.179 303 H CB 1.148 30.917 29.762 0.011 0.000 1.458 303 H HN 0.457 nan 8.280 nan 0.000 0.531 304 Q N 0.175 120.029 119.800 0.089 0.000 2.340 304 Q HA 0.632 4.971 4.340 -0.001 0.000 0.276 304 Q C -1.581 174.440 176.000 0.035 0.000 1.048 304 Q CA -0.685 55.158 55.803 0.068 0.000 0.832 304 Q CB 3.315 32.098 28.738 0.075 0.000 1.373 304 Q HN 0.240 nan 8.270 nan 0.000 0.409 305 A N 2.318 125.163 122.820 0.041 0.000 2.401 305 A HA 0.820 5.139 4.320 -0.001 0.000 0.310 305 A C -1.284 176.329 177.584 0.049 0.000 1.075 305 A CA -0.754 51.299 52.037 0.028 0.000 0.746 305 A CB 1.293 20.294 19.000 0.002 0.000 1.277 305 A HN 0.741 nan 8.150 nan 0.000 0.425 306 R N 0.608 121.124 120.500 0.026 0.000 2.407 306 R HA 0.660 4.999 4.340 -0.001 0.000 0.303 306 R C -1.453 174.848 176.300 0.002 0.000 0.981 306 R CA -0.370 55.740 56.100 0.017 0.000 0.905 306 R CB 1.381 31.684 30.300 0.006 0.000 1.099 306 R HN 0.510 nan 8.270 nan 0.000 0.459 307 I N 1.857 122.424 120.570 -0.005 0.000 2.382 307 I HA 0.214 4.383 4.170 -0.001 0.000 0.286 307 I C -0.375 175.784 176.117 0.070 0.000 1.002 307 I CA -0.087 61.209 61.300 -0.007 0.000 1.135 307 I CB 1.596 39.551 38.000 -0.075 0.000 1.288 307 I HN 0.492 nan 8.210 nan 0.000 0.448 308 E N 7.249 127.469 120.200 0.032 0.000 2.199 308 E HA 0.628 4.977 4.350 -0.001 0.000 0.265 308 E C -1.081 175.532 176.600 0.022 0.000 0.882 308 E CA -0.592 55.842 56.400 0.058 0.000 0.759 308 E CB 2.576 32.288 29.700 0.020 0.000 1.148 308 E HN 0.416 nan 8.360 nan 0.000 0.412 309 I N 2.158 122.758 120.570 0.049 0.000 2.439 309 I HA 0.194 4.364 4.170 -0.001 0.000 0.283 309 I C 0.050 176.239 176.117 0.119 0.000 1.023 309 I CA -0.604 60.708 61.300 0.019 0.000 1.100 309 I CB 1.627 39.549 38.000 -0.130 0.000 1.238 309 I HN 0.430 nan 8.210 nan 0.000 0.445 310 E N 3.976 124.233 120.200 0.096 0.000 2.392 310 E HA 0.106 4.455 4.350 -0.001 0.000 0.264 310 E C 0.175 176.858 176.600 0.139 0.000 1.024 310 E CA 0.198 56.663 56.400 0.107 0.000 0.903 310 E CB 0.606 30.347 29.700 0.068 0.000 0.963 310 E HN 0.675 nan 8.360 nan 0.000 0.432 311 S N 2.751 118.541 115.700 0.149 0.000 3.550 311 S HA -0.236 4.233 4.470 -0.001 0.000 0.372 311 S C 0.205 174.916 174.600 0.185 0.000 0.966 311 S CA 0.465 58.747 58.200 0.138 0.000 1.229 311 S CB -1.158 62.089 63.200 0.077 0.000 0.917 311 S HN 0.623 nan 8.310 nan 0.000 0.496 312 F N 0.991 120.996 119.950 0.090 0.000 2.060 312 F HA 0.211 4.738 4.527 -0.001 0.000 0.295 312 F C 0.637 176.517 175.800 0.133 0.000 1.120 312 F CA 1.303 59.345 58.000 0.069 0.000 1.205 312 F CB 0.045 39.086 39.000 0.068 0.000 0.986 312 F HN 0.477 nan 8.300 nan 0.000 0.470 313 Y N 1.180 121.361 120.300 -0.198 0.000 2.354 313 Y HA 0.319 4.868 4.550 -0.001 0.000 0.330 313 Y C -0.018 175.876 175.900 -0.010 0.000 1.011 313 Y CA -1.638 56.302 58.100 -0.266 0.000 1.099 313 Y CB 0.658 38.889 38.460 -0.383 0.000 1.179 313 Y HN 0.339 nan 8.280 nan 0.000 0.442 314 E N 3.970 123.913 120.200 -0.428 0.000 2.360 314 E HA -0.265 4.084 4.350 -0.001 0.000 0.238 314 E C 1.037 177.592 176.600 -0.074 0.000 1.186 314 E CA 0.986 57.208 56.400 -0.296 0.000 0.719 314 E CB -1.257 28.221 29.700 -0.371 0.000 1.236 314 E HN 1.242 nan 8.360 nan 0.000 0.386 315 G N -0.344 108.443 108.800 -0.022 0.000 2.168 315 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.263 315 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.263 315 G C -0.009 174.945 174.900 0.090 0.000 0.977 315 G CA 0.675 45.795 45.100 0.033 0.000 0.659 315 G HN 0.310 nan 8.290 nan 0.000 0.533 316 E N 1.086 121.379 120.200 0.155 0.000 2.204 316 E HA 0.396 4.745 4.350 -0.001 0.000 0.276 316 E C -0.632 176.156 176.600 0.313 0.000 0.974 316 E CA -0.659 55.873 56.400 0.220 0.000 0.815 316 E CB 1.152 31.007 29.700 0.259 0.000 1.119 316 E HN 0.278 nan 8.360 nan 0.000 0.393 317 D N 1.417 121.968 120.400 0.252 0.000 2.302 317 D HA 0.135 4.774 4.640 -0.001 0.000 0.248 317 D C -0.455 176.033 176.300 0.313 0.000 1.094 317 D CA -0.099 54.053 54.000 0.254 0.000 0.897 317 D CB 0.444 41.330 40.800 0.143 0.000 1.200 317 D HN 0.253 nan 8.370 nan 0.000 0.429 318 F N 1.217 121.214 119.950 0.077 0.000 2.411 318 F HA 0.326 4.852 4.527 -0.001 0.000 0.350 318 F C -0.009 175.717 175.800 -0.123 0.000 1.114 318 F CA -0.205 57.736 58.000 -0.099 0.000 1.135 318 F CB 0.989 39.582 39.000 -0.679 0.000 1.120 318 F HN 0.073 nan 8.300 nan 0.000 0.495 319 S N 5.807 121.212 115.700 -0.491 0.000 2.789 319 S HA 0.452 4.921 4.470 -0.001 0.000 0.286 319 S C -1.244 173.043 174.600 -0.523 0.000 1.153 319 S CA -0.579 57.402 58.200 -0.365 0.000 1.084 319 S CB 0.278 63.391 63.200 -0.145 0.000 1.036 319 S HN 0.703 nan 8.310 nan 0.000 0.484 320 E N 1.645 121.527 120.200 -0.529 0.000 2.392 320 E HA 0.562 4.911 4.350 -0.001 0.000 0.269 320 E C -0.614 175.943 176.600 -0.071 0.000 0.924 320 E CA -0.664 55.539 56.400 -0.328 0.000 0.784 320 E CB 1.941 31.339 29.700 -0.504 0.000 1.292 320 E HN 0.644 nan 8.360 nan 0.000 0.447 321 T N -1.553 113.060 114.554 0.099 0.000 2.908 321 T HA 0.711 5.061 4.350 -0.001 0.000 0.290 321 T C -0.669 174.231 174.700 0.334 0.000 1.034 321 T CA -0.852 61.345 62.100 0.162 0.000 1.010 321 T CB 1.250 70.180 68.868 0.102 0.000 1.068 321 T HN 0.193 nan 8.240 nan 0.000 0.481 322 L N 2.687 124.080 121.223 0.282 0.000 2.381 322 L HA 0.649 4.989 4.340 -0.001 0.000 0.274 322 L C 0.355 177.317 176.870 0.153 0.000 0.988 322 L CA -0.140 54.869 54.840 0.282 0.000 0.824 322 L CB 2.096 44.362 42.059 0.345 0.000 1.263 322 L HN 1.125 nan 8.230 nan 0.000 0.410 323 T N 0.594 115.226 114.554 0.131 0.000 2.899 323 T HA 0.317 4.667 4.350 -0.001 0.000 0.284 323 T C 1.116 175.882 174.700 0.110 0.000 1.004 323 T CA -0.430 61.734 62.100 0.107 0.000 1.043 323 T CB 1.132 70.059 68.868 0.098 0.000 1.013 323 T HN 0.736 nan 8.240 nan 0.000 0.518 324 R N 0.928 121.486 120.500 0.096 0.000 2.096 324 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 324 R C 2.477 178.880 176.300 0.173 0.000 1.127 324 R CA 1.511 57.682 56.100 0.118 0.000 0.968 324 R CB -0.979 29.335 30.300 0.023 0.000 0.861 324 R HN 0.857 nan 8.270 nan 0.000 0.440 325 A N 1.139 124.032 122.820 0.122 0.000 1.883 325 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 325 A C 2.055 179.661 177.584 0.037 0.000 1.186 325 A CA 1.840 53.925 52.037 0.081 0.000 0.624 325 A CB -0.447 18.592 19.000 0.064 0.000 0.822 325 A HN 0.261 nan 8.150 nan 0.000 0.444 326 K N -0.693 119.722 120.400 0.025 0.000 2.026 326 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 326 K C 1.639 178.179 176.600 -0.101 0.000 1.048 326 K CA 1.747 57.991 56.287 -0.072 0.000 0.929 326 K CB -0.735 31.692 32.500 -0.121 0.000 0.713 326 K HN 0.377 nan 8.250 nan 0.000 0.439 327 F N 1.836 121.702 119.950 -0.140 0.000 2.091 327 F HA -0.229 4.297 4.527 -0.002 0.000 0.299 327 F C 1.617 177.328 175.800 -0.148 0.000 1.103 327 F CA 2.186 60.113 58.000 -0.122 0.000 1.228 327 F CB -0.186 38.798 39.000 -0.026 0.000 0.984 327 F HN 0.206 nan 8.300 nan 0.000 0.477 328 E N -0.264 119.890 120.200 -0.078 0.000 2.072 328 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 328 E C 2.202 178.618 176.600 -0.306 0.000 0.985 328 E CA 1.093 57.384 56.400 -0.182 0.000 0.801 328 E CB -0.482 29.283 29.700 0.108 0.000 0.750 328 E HN 0.555 nan 8.360 nan 0.000 0.452 329 E N 1.216 121.301 120.200 -0.192 0.000 2.058 329 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 329 E C 2.119 178.557 176.600 -0.271 0.000 0.997 329 E CA 0.957 57.244 56.400 -0.188 0.000 0.801 329 E CB -0.061 29.562 29.700 -0.128 0.000 0.746 329 E HN 0.252 nan 8.360 nan 0.000 0.450 330 L N 0.752 121.775 121.223 -0.332 0.000 2.191 330 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 330 L C 1.867 178.475 176.870 -0.437 0.000 1.103 330 L CA 0.830 55.464 54.840 -0.343 0.000 0.769 330 L CB -0.129 41.719 42.059 -0.350 0.000 0.908 330 L HN 0.122 nan 8.230 nan 0.000 0.438 331 N N -1.544 116.734 118.700 -0.704 0.000 2.184 331 N HA 0.036 4.775 4.740 -0.001 0.000 0.206 331 N C 1.560 176.433 175.510 -1.061 0.000 1.151 331 N CA 0.044 52.477 53.050 -1.028 0.000 0.878 331 N CB 0.593 38.011 38.487 -1.783 0.000 1.014 331 N HN 0.125 nan 8.380 nan 0.000 0.512 332 M N 2.373 121.580 119.600 -0.654 0.000 2.088 332 M HA -0.225 4.254 4.480 -0.001 0.000 0.256 332 M C 1.666 177.852 176.300 -0.190 0.000 1.071 332 M CA 1.779 56.882 55.300 -0.327 0.000 1.097 332 M CB -0.408 32.091 32.600 -0.167 0.000 1.315 332 M HN 0.163 nan 8.290 nan 0.000 0.406 333 D N -0.518 119.780 120.400 -0.170 0.000 2.172 333 D HA -0.239 4.400 4.640 -0.001 0.000 0.196 333 D C 1.915 178.181 176.300 -0.057 0.000 0.999 333 D CA 1.939 55.885 54.000 -0.090 0.000 0.856 333 D CB -0.928 39.824 40.800 -0.081 0.000 0.934 333 D HN 0.488 nan 8.370 nan 0.000 0.453 334 L N -1.151 120.016 121.223 -0.094 0.000 2.095 334 L HA -0.036 4.304 4.340 -0.001 0.000 0.204 334 L C 2.662 179.616 176.870 0.140 0.000 1.080 334 L CA 0.424 55.282 54.840 0.029 0.000 0.759 334 L CB -0.425 41.702 42.059 0.113 0.000 0.914 334 L HN -0.139 nan 8.230 nan 0.000 0.439 335 F N 0.848 120.731 119.950 -0.112 0.000 2.126 335 F HA -0.175 4.352 4.527 0.000 0.000 0.299 335 F C 2.731 178.481 175.800 -0.083 0.000 1.096 335 F CA 1.267 59.172 58.000 -0.158 0.000 1.255 335 F CB -0.792 38.068 39.000 -0.235 0.000 0.997 335 F HN 0.014 nan 8.300 nan 0.000 0.479 336 R N -0.077 120.504 120.500 0.135 0.000 2.161 336 R HA -0.052 4.287 4.340 -0.001 0.000 0.213 336 R C 2.323 178.657 176.300 0.057 0.000 1.055 336 R CA 1.118 57.264 56.100 0.077 0.000 0.996 336 R CB -0.592 29.739 30.300 0.052 0.000 0.901 336 R HN 0.350 nan 8.270 nan 0.000 0.456 337 S N 0.817 116.544 115.700 0.044 0.000 2.440 337 S HA -0.165 4.304 4.470 -0.001 0.000 0.238 337 S C 2.037 176.652 174.600 0.025 0.000 1.010 337 S CA 1.760 59.981 58.200 0.035 0.000 0.972 337 S CB -0.645 62.571 63.200 0.027 0.000 0.774 337 S HN 0.441 nan 8.310 nan 0.000 0.501 338 T N -0.520 114.014 114.554 -0.034 0.000 2.881 338 T HA 0.015 4.365 4.350 -0.001 0.000 0.270 338 T C 1.804 176.599 174.700 0.160 0.000 1.068 338 T CA 1.083 63.099 62.100 -0.140 0.000 1.131 338 T CB -0.467 68.233 68.868 -0.280 0.000 0.871 338 T HN 0.225 nan 8.240 nan 0.000 0.479 339 M N 1.381 121.029 119.600 0.080 0.000 2.132 339 M HA 0.101 4.581 4.480 -0.001 0.000 0.263 339 M C 2.163 178.457 176.300 -0.010 0.000 1.065 339 M CA 1.515 56.797 55.300 -0.029 0.000 1.122 339 M CB -0.946 31.674 32.600 0.033 0.000 1.365 339 M HN 0.253 nan 8.290 nan 0.000 0.411 340 K N 0.031 120.474 120.400 0.071 0.000 2.009 340 K HA -0.139 4.181 4.320 -0.001 0.000 0.210 340 K C -0.506 176.141 176.600 0.078 0.000 1.049 340 K CA 1.521 57.856 56.287 0.081 0.000 0.929 340 K CB -1.999 30.547 32.500 0.077 0.000 0.714 340 K HN 0.224 nan 8.250 nan 0.000 0.440 341 P HA -0.146 nan 4.420 nan 0.000 0.216 341 P C 1.103 178.422 177.300 0.031 0.000 1.150 341 P CA 0.950 64.088 63.100 0.065 0.000 0.837 341 P CB 0.064 31.809 31.700 0.074 0.000 0.786 342 V N -0.393 119.537 119.914 0.027 0.000 2.332 342 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 342 V C 2.637 178.750 176.094 0.033 0.000 1.055 342 V CA 1.981 64.262 62.300 -0.033 0.000 1.038 342 V CB -1.222 30.408 31.823 -0.320 0.000 0.651 342 V HN 0.113 nan 8.190 nan 0.000 0.450 343 Q N 0.511 120.357 119.800 0.077 0.000 2.083 343 Q HA -0.152 4.187 4.340 -0.001 0.000 0.198 343 Q C 2.217 178.296 176.000 0.131 0.000 0.969 343 Q CA 1.782 57.714 55.803 0.215 0.000 0.838 343 Q CB -0.372 28.513 28.738 0.245 0.000 0.900 343 Q HN 0.584 nan 8.270 nan 0.000 0.436 344 K N -0.969 119.483 120.400 0.087 0.000 2.057 344 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 344 K C 1.901 178.537 176.600 0.059 0.000 1.049 344 K CA 1.232 57.556 56.287 0.062 0.000 0.931 344 K CB -0.134 32.391 32.500 0.042 0.000 0.714 344 K HN 0.109 nan 8.250 nan 0.000 0.440 345 V N 1.574 121.524 119.914 0.060 0.000 2.287 345 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 345 V C 2.171 178.318 176.094 0.089 0.000 1.053 345 V CA 1.665 64.003 62.300 0.062 0.000 1.027 345 V CB -0.276 31.580 31.823 0.055 0.000 0.646 345 V HN 0.346 nan 8.190 nan 0.000 0.447 346 L N -0.613 120.685 121.223 0.125 0.000 2.046 346 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 346 L C 2.505 179.433 176.870 0.096 0.000 1.077 346 L CA 1.777 56.700 54.840 0.137 0.000 0.747 346 L CB -0.756 41.417 42.059 0.190 0.000 0.896 346 L HN 0.424 nan 8.230 nan 0.000 0.432 347 E N 0.420 120.669 120.200 0.083 0.000 2.023 347 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 347 E C 1.412 178.042 176.600 0.051 0.000 1.003 347 E CA 1.618 58.054 56.400 0.060 0.000 0.809 347 E CB -0.158 29.574 29.700 0.053 0.000 0.755 347 E HN 0.466 nan 8.360 nan 0.000 0.449 348 D N -0.277 120.152 120.400 0.048 0.000 2.392 348 D HA -0.038 4.601 4.640 -0.001 0.000 0.228 348 D C 0.528 176.854 176.300 0.043 0.000 1.003 348 D CA 0.557 54.581 54.000 0.040 0.000 0.917 348 D CB 0.089 40.909 40.800 0.034 0.000 0.890 348 D HN 0.041 nan 8.370 nan 0.000 0.532 349 S N -0.617 115.114 115.700 0.052 0.000 2.855 349 S HA 0.050 4.520 4.470 -0.001 0.000 0.249 349 S C -0.012 174.619 174.600 0.052 0.000 1.033 349 S CA -0.595 57.636 58.200 0.052 0.000 1.038 349 S CB 0.578 63.814 63.200 0.060 0.000 0.960 349 S HN -0.046 nan 8.310 nan 0.000 0.548 350 D N 1.672 122.101 120.400 0.048 0.000 2.692 350 D HA -0.133 4.507 4.640 -0.001 0.000 0.233 350 D C -0.518 175.811 176.300 0.049 0.000 1.172 350 D CA 0.782 54.807 54.000 0.043 0.000 0.636 350 D CB -0.928 39.893 40.800 0.034 0.000 1.028 350 D HN 0.477 nan 8.370 nan 0.000 0.419 351 L N -0.393 120.869 121.223 0.064 0.000 2.341 351 L HA 0.458 4.797 4.340 -0.001 0.000 0.267 351 L C 0.596 177.516 176.870 0.082 0.000 1.009 351 L CA -0.982 53.902 54.840 0.074 0.000 0.819 351 L CB 1.891 44.006 42.059 0.094 0.000 1.323 351 L HN -0.304 nan 8.230 nan 0.000 0.425 352 K N 0.880 121.326 120.400 0.077 0.000 2.185 352 K HA 0.270 4.589 4.320 -0.001 0.000 0.240 352 K C 0.512 177.180 176.600 0.114 0.000 0.983 352 K CA -0.712 55.616 56.287 0.067 0.000 0.873 352 K CB 1.534 34.055 32.500 0.035 0.000 1.118 352 K HN 0.508 nan 8.250 nan 0.000 0.441 353 K N -0.751 119.707 120.400 0.097 0.000 2.283 353 K HA -0.114 4.205 4.320 -0.001 0.000 0.202 353 K C 1.247 177.993 176.600 0.243 0.000 1.048 353 K CA 1.687 58.107 56.287 0.222 0.000 0.948 353 K CB -0.054 32.430 32.500 -0.026 0.000 0.742 353 K HN 0.438 nan 8.250 nan 0.000 0.458 354 S N 0.746 116.516 115.700 0.116 0.000 2.515 354 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 354 S C 1.117 175.764 174.600 0.078 0.000 0.987 354 S CA 0.734 58.987 58.200 0.088 0.000 0.936 354 S CB -0.068 63.158 63.200 0.043 0.000 0.766 354 S HN 0.257 nan 8.310 nan 0.000 0.528 355 D N 1.355 121.809 120.400 0.090 0.000 2.277 355 D HA 0.104 4.743 4.640 -0.001 0.000 0.208 355 D C 0.271 176.608 176.300 0.061 0.000 0.962 355 D CA 0.272 54.313 54.000 0.069 0.000 0.865 355 D CB -0.138 40.705 40.800 0.071 0.000 0.939 355 D HN 0.359 nan 8.370 nan 0.000 0.510 356 I N 2.622 123.242 120.570 0.084 0.000 2.578 356 I HA -0.066 4.103 4.170 -0.001 0.000 0.286 356 I C 1.226 177.312 176.117 -0.052 0.000 1.126 356 I CA 0.057 61.357 61.300 -0.001 0.000 1.380 356 I CB 0.186 38.118 38.000 -0.113 0.000 1.408 356 I HN -0.130 nan 8.210 nan 0.000 0.532 357 D N 5.020 125.394 120.400 -0.044 0.000 2.249 357 D HA 0.007 4.647 4.640 -0.001 0.000 0.205 357 D C 0.280 176.533 176.300 -0.078 0.000 0.962 357 D CA 0.958 54.930 54.000 -0.046 0.000 0.860 357 D CB 0.837 41.623 40.800 -0.023 0.000 0.955 357 D HN 0.542 nan 8.370 nan 0.000 0.505 358 E N 0.414 120.551 120.200 -0.105 0.000 2.321 358 E HA 0.418 4.767 4.350 -0.001 0.000 0.278 358 E C -0.632 175.860 176.600 -0.180 0.000 0.902 358 E CA -0.441 55.883 56.400 -0.126 0.000 0.758 358 E CB 2.775 32.432 29.700 -0.072 0.000 1.213 358 E HN -0.023 nan 8.360 nan 0.000 0.426 359 I N 1.521 121.956 120.570 -0.224 0.000 2.389 359 I HA 0.330 4.500 4.170 -0.001 0.000 0.288 359 I C -0.443 175.562 176.117 -0.186 0.000 0.999 359 I CA -1.068 60.085 61.300 -0.245 0.000 1.129 359 I CB 1.841 39.631 38.000 -0.350 0.000 1.288 359 I HN 0.096 nan 8.210 nan 0.000 0.444 360 V N 7.263 127.116 119.914 -0.101 0.000 2.384 360 V HA 0.406 4.526 4.120 -0.001 0.000 0.287 360 V C 0.011 176.129 176.094 0.039 0.000 1.020 360 V CA -0.579 61.681 62.300 -0.067 0.000 0.850 360 V CB 1.599 33.424 31.823 0.004 0.000 0.987 360 V HN 0.474 nan 8.190 nan 0.000 0.436 361 L N 5.872 127.115 121.223 0.034 0.000 2.276 361 L HA 0.667 5.006 4.340 -0.001 0.000 0.286 361 L C -0.453 176.510 176.870 0.155 0.000 1.061 361 L CA -0.452 54.465 54.840 0.128 0.000 0.807 361 L CB 1.406 43.503 42.059 0.064 0.000 1.177 361 L HN 0.347 nan 8.230 nan 0.000 0.429 362 V N 1.684 121.711 119.914 0.188 0.000 2.823 362 V HA 0.920 5.040 4.120 -0.001 0.000 0.312 362 V C 0.289 176.470 176.094 0.145 0.000 1.072 362 V CA -0.476 61.906 62.300 0.137 0.000 0.937 362 V CB 1.704 33.583 31.823 0.092 0.000 1.013 362 V HN 0.992 nan 8.190 nan 0.000 0.430 363 G N 2.492 111.356 108.800 0.106 0.000 2.719 363 G HA2 0.193 4.152 3.960 -0.001 0.000 0.686 363 G HA3 0.193 4.152 3.960 -0.001 0.000 0.686 363 G C 0.699 175.658 174.900 0.099 0.000 1.201 363 G CA -0.074 45.089 45.100 0.105 0.000 0.768 363 G HN 1.429 nan 8.290 nan 0.000 0.629 364 G N 0.207 109.048 108.800 0.069 0.000 2.469 364 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.220 364 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.220 364 G C 2.118 177.075 174.900 0.095 0.000 1.136 364 G CA 2.068 47.196 45.100 0.047 0.000 0.759 364 G HN 1.471 nan 8.290 nan 0.000 0.562 365 S N 0.303 116.101 115.700 0.163 0.000 2.440 365 S HA -0.135 4.335 4.470 -0.001 0.000 0.238 365 S C 2.527 177.220 174.600 0.155 0.000 1.010 365 S CA 1.713 60.053 58.200 0.233 0.000 0.972 365 S CB -0.397 63.027 63.200 0.374 0.000 0.774 365 S HN 0.756 nan 8.310 nan 0.000 0.501 366 T N -0.392 114.250 114.554 0.146 0.000 3.160 366 T HA 0.124 4.473 4.350 -0.001 0.000 0.257 366 T C 1.409 176.122 174.700 0.021 0.000 1.147 366 T CA 0.273 62.438 62.100 0.109 0.000 1.064 366 T CB -0.188 68.778 68.868 0.164 0.000 0.949 366 T HN 0.276 nan 8.240 nan 0.000 0.526 367 R N 0.314 120.826 120.500 0.020 0.000 2.236 367 R HA 0.276 4.616 4.340 -0.001 0.000 0.208 367 R C 0.356 176.628 176.300 -0.046 0.000 1.036 367 R CA 0.173 56.264 56.100 -0.014 0.000 1.001 367 R CB -0.308 29.988 30.300 -0.008 0.000 0.896 367 R HN 0.474 nan 8.270 nan 0.000 0.464 368 I N 2.741 123.277 120.570 -0.057 0.000 2.578 368 I HA -0.023 4.146 4.170 -0.001 0.000 0.286 368 I C -1.528 174.487 176.117 -0.170 0.000 1.126 368 I CA -1.404 59.830 61.300 -0.111 0.000 1.380 368 I CB 0.742 38.639 38.000 -0.173 0.000 1.408 368 I HN -0.176 nan 8.210 nan 0.000 0.532 369 P HA -0.253 nan 4.420 nan 0.000 0.217 369 P C 1.579 178.795 177.300 -0.140 0.000 1.162 369 P CA 1.318 64.352 63.100 -0.110 0.000 0.901 369 P CB 0.187 31.837 31.700 -0.082 0.000 0.793 370 K N -0.694 119.602 120.400 -0.173 0.000 2.152 370 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 370 K C 1.902 178.313 176.600 -0.315 0.000 1.048 370 K CA 1.231 57.397 56.287 -0.201 0.000 0.933 370 K CB -0.951 31.459 32.500 -0.150 0.000 0.721 370 K HN 0.005 nan 8.250 nan 0.000 0.447 371 I N 0.964 121.255 120.570 -0.465 0.000 2.233 371 I HA -0.218 3.952 4.170 -0.001 0.000 0.243 371 I C 2.059 178.012 176.117 -0.274 0.000 1.093 371 I CA 1.414 62.478 61.300 -0.393 0.000 1.380 371 I CB -1.012 36.772 38.000 -0.360 0.000 1.067 371 I HN 0.357 nan 8.210 nan 0.000 0.413 372 Q N 0.031 119.702 119.800 -0.215 0.000 2.226 372 Q HA -0.246 4.094 4.340 -0.001 0.000 0.204 372 Q C 2.134 178.056 176.000 -0.130 0.000 0.975 372 Q CA 1.222 56.923 55.803 -0.169 0.000 0.866 372 Q CB -0.108 28.559 28.738 -0.119 0.000 0.915 372 Q HN 0.588 nan 8.270 nan 0.000 0.440 373 Q N 0.295 120.025 119.800 -0.116 0.000 2.049 373 Q HA -0.114 4.226 4.340 -0.001 0.000 0.198 373 Q C 2.109 178.076 176.000 -0.055 0.000 0.971 373 Q CA 0.581 56.342 55.803 -0.070 0.000 0.833 373 Q CB 0.196 28.899 28.738 -0.059 0.000 0.896 373 Q HN 0.317 nan 8.270 nan 0.000 0.434 374 L N 0.472 121.645 121.223 -0.083 0.000 2.083 374 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 374 L C 2.370 179.224 176.870 -0.026 0.000 1.083 374 L CA 1.132 55.945 54.840 -0.044 0.000 0.752 374 L CB -0.757 41.270 42.059 -0.055 0.000 0.899 374 L HN 0.212 nan 8.230 nan 0.000 0.433 375 V N -0.486 119.358 119.914 -0.118 0.000 2.346 375 V HA -0.214 3.905 4.120 -0.001 0.000 0.244 375 V C 2.542 178.726 176.094 0.151 0.000 1.037 375 V CA 1.349 63.594 62.300 -0.091 0.000 1.029 375 V CB -0.451 31.139 31.823 -0.389 0.000 0.663 375 V HN 0.387 nan 8.190 nan 0.000 0.454 376 K N 0.215 120.651 120.400 0.060 0.000 2.032 376 K HA -0.230 4.090 4.320 -0.001 0.000 0.209 376 K C 2.178 178.848 176.600 0.116 0.000 1.048 376 K CA 1.931 58.274 56.287 0.093 0.000 0.927 376 K CB -0.128 32.382 32.500 0.016 0.000 0.712 376 K HN 0.522 nan 8.250 nan 0.000 0.441 377 E N -0.470 119.772 120.200 0.071 0.000 2.110 377 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 377 E C 1.818 178.441 176.600 0.039 0.000 0.988 377 E CA 1.121 57.548 56.400 0.045 0.000 0.804 377 E CB -0.153 29.563 29.700 0.027 0.000 0.745 377 E HN 0.334 nan 8.360 nan 0.000 0.458 378 F N 0.110 120.005 119.950 -0.092 0.000 2.171 378 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 378 F C 1.032 176.625 175.800 -0.345 0.000 1.090 378 F CA 1.074 58.935 58.000 -0.232 0.000 1.293 378 F CB 0.132 38.940 39.000 -0.321 0.000 1.013 378 F HN -0.128 nan 8.300 nan 0.000 0.486 379 F N 1.797 121.830 119.950 0.139 0.000 2.916 379 F HA 0.238 4.764 4.527 -0.001 0.000 0.294 379 F C 0.269 176.059 175.800 -0.017 0.000 1.189 379 F CA -0.650 57.382 58.000 0.053 0.000 1.369 379 F CB -1.508 37.567 39.000 0.125 0.000 0.961 379 F HN -0.034 nan 8.300 nan 0.000 0.508 380 N N 0.410 119.129 118.700 0.032 0.000 2.702 380 N HA -0.226 4.513 4.740 -0.001 0.000 0.255 380 N C 1.210 176.742 175.510 0.037 0.000 0.983 380 N CA 0.653 53.707 53.050 0.006 0.000 0.768 380 N CB -1.232 37.240 38.487 -0.025 0.000 0.918 380 N HN 0.692 nan 8.380 nan 0.000 0.540 381 G N -1.225 107.607 108.800 0.055 0.000 2.194 381 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.236 381 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.236 381 G C 0.107 175.030 174.900 0.039 0.000 0.987 381 G CA 0.271 45.394 45.100 0.037 0.000 0.635 381 G HN 0.610 nan 8.290 nan 0.000 0.520 382 K N 1.287 121.728 120.400 0.069 0.000 2.451 382 K HA 0.226 4.545 4.320 -0.001 0.000 0.280 382 K C -0.076 176.521 176.600 -0.004 0.000 1.020 382 K CA 0.004 56.309 56.287 0.030 0.000 1.008 382 K CB 0.246 32.765 32.500 0.032 0.000 0.917 382 K HN 0.148 nan 8.250 nan 0.000 0.478 383 E N 5.847 126.025 120.200 -0.036 0.000 2.259 383 E HA 0.162 4.512 4.350 -0.001 0.000 0.281 383 E C -2.063 174.475 176.600 -0.104 0.000 1.037 383 E CA -1.878 54.486 56.400 -0.059 0.000 0.854 383 E CB 1.005 30.673 29.700 -0.053 0.000 1.051 383 E HN 0.542 nan 8.360 nan 0.000 0.409 384 P HA 0.028 nan 4.420 nan 0.000 0.272 384 P C -0.372 176.798 177.300 -0.218 0.000 1.230 384 P CA -0.299 62.694 63.100 -0.179 0.000 0.788 384 P CB 0.531 32.133 31.700 -0.164 0.000 0.949 385 S N 1.284 116.785 115.700 -0.332 0.000 2.559 385 S HA 0.215 4.684 4.470 -0.001 0.000 0.282 385 S C 0.637 174.952 174.600 -0.475 0.000 1.336 385 S CA -0.159 57.732 58.200 -0.514 0.000 1.037 385 S CB -0.149 62.466 63.200 -0.974 0.000 0.853 385 S HN 0.639 nan 8.310 nan 0.000 0.523 386 R N -1.127 119.178 120.500 -0.324 0.000 2.716 386 R HA 0.709 5.049 4.340 -0.001 0.000 0.271 386 R C 0.231 176.635 176.300 0.175 0.000 1.028 386 R CA -0.636 55.441 56.100 -0.040 0.000 0.883 386 R CB 0.702 30.981 30.300 -0.036 0.000 1.250 386 R HN 0.919 nan 8.270 nan 0.000 0.465 387 G N 0.231 109.141 108.800 0.184 0.000 2.260 387 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.179 387 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.179 387 G C -0.395 174.531 174.900 0.043 0.000 1.002 387 G CA -0.070 45.106 45.100 0.127 0.000 0.677 387 G HN 0.429 nan 8.290 nan 0.000 0.486 388 I N 1.572 122.170 120.570 0.047 0.000 2.466 388 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 388 I C 0.018 176.124 176.117 -0.019 0.000 1.026 388 I CA -1.048 60.158 61.300 -0.156 0.000 1.078 388 I CB 1.743 39.342 38.000 -0.669 0.000 1.249 388 I HN 0.099 nan 8.210 nan 0.000 0.429 389 N N 8.795 127.485 118.700 -0.017 0.000 2.294 389 N HA -0.028 4.712 4.740 -0.001 0.000 0.263 389 N C -1.556 173.962 175.510 0.012 0.000 1.281 389 N CA -0.649 52.403 53.050 0.003 0.000 0.846 389 N CB 1.137 39.619 38.487 -0.008 0.000 1.061 389 N HN 0.366 nan 8.380 nan 0.000 0.478 390 P HA -0.084 nan 4.420 nan 0.000 0.225 390 P C 0.226 177.550 177.300 0.040 0.000 1.148 390 P CA 0.913 64.050 63.100 0.063 0.000 0.779 390 P CB 0.438 32.186 31.700 0.079 0.000 0.780 391 D N 0.129 120.536 120.400 0.011 0.000 2.317 391 D HA -0.054 4.585 4.640 -0.001 0.000 0.211 391 D C 1.618 177.915 176.300 -0.005 0.000 0.966 391 D CA 0.862 54.856 54.000 -0.009 0.000 0.876 391 D CB 0.099 40.862 40.800 -0.062 0.000 0.927 391 D HN 0.414 nan 8.370 nan 0.000 0.519 392 E N -0.063 120.137 120.200 0.001 0.000 2.447 392 E HA 0.202 4.551 4.350 -0.001 0.000 0.204 392 E C 1.837 178.460 176.600 0.038 0.000 0.977 392 E CA 0.026 56.437 56.400 0.018 0.000 0.950 392 E CB 0.497 30.212 29.700 0.025 0.000 0.975 392 E HN 0.054 nan 8.360 nan 0.000 0.496 393 A N 1.283 124.099 122.820 -0.008 0.000 1.933 393 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 393 A C 2.404 179.981 177.584 -0.011 0.000 1.175 393 A CA 0.989 52.985 52.037 -0.068 0.000 0.628 393 A CB -0.488 18.470 19.000 -0.071 0.000 0.814 393 A HN 0.088 nan 8.150 nan 0.000 0.444 394 V N -0.211 119.703 119.914 0.001 0.000 2.270 394 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 394 V C 3.068 179.167 176.094 0.009 0.000 1.043 394 V CA 1.899 64.192 62.300 -0.012 0.000 1.014 394 V CB -1.275 30.532 31.823 -0.028 0.000 0.645 394 V HN 0.593 nan 8.190 nan 0.000 0.447 395 A N -1.046 121.786 122.820 0.020 0.000 1.940 395 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 395 A C 2.165 179.775 177.584 0.042 0.000 1.176 395 A CA 2.117 54.162 52.037 0.014 0.000 0.631 395 A CB -0.820 18.180 19.000 -0.000 0.000 0.814 395 A HN 0.624 nan 8.150 nan 0.000 0.446 396 Y N 0.786 121.046 120.300 -0.067 0.000 2.165 396 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 396 Y C 2.497 178.367 175.900 -0.049 0.000 1.155 396 Y CA 1.450 59.510 58.100 -0.066 0.000 1.164 396 Y CB -0.779 37.614 38.460 -0.112 0.000 0.978 396 Y HN 0.237 nan 8.280 nan 0.000 0.513 397 G N -0.678 108.243 108.800 0.201 0.000 2.404 397 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 397 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 397 G C 1.876 176.797 174.900 0.036 0.000 1.174 397 G CA 0.920 46.082 45.100 0.105 0.000 0.780 397 G HN 0.579 nan 8.290 nan 0.000 0.537 398 A N 1.242 124.067 122.820 0.009 0.000 1.917 398 A HA 0.156 4.476 4.320 -0.001 0.000 0.219 398 A C 2.779 180.357 177.584 -0.010 0.000 1.182 398 A CA 2.460 54.490 52.037 -0.012 0.000 0.633 398 A CB -0.758 18.230 19.000 -0.019 0.000 0.819 398 A HN 0.822 nan 8.150 nan 0.000 0.448 399 A N -0.782 122.030 122.820 -0.013 0.000 1.968 399 A HA 0.102 4.421 4.320 -0.001 0.000 0.217 399 A C 2.191 179.780 177.584 0.008 0.000 1.169 399 A CA 1.487 53.513 52.037 -0.018 0.000 0.638 399 A CB -0.766 18.187 19.000 -0.078 0.000 0.812 399 A HN 0.367 nan 8.150 nan 0.000 0.446 400 V N 0.151 120.069 119.914 0.007 0.000 2.287 400 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 400 V C 2.663 178.687 176.094 -0.116 0.000 1.053 400 V CA 2.286 64.564 62.300 -0.036 0.000 1.027 400 V CB -0.852 31.002 31.823 0.053 0.000 0.646 400 V HN 0.619 nan 8.190 nan 0.000 0.447 401 Q N -0.525 119.242 119.800 -0.055 0.000 2.123 401 Q HA -0.107 4.232 4.340 -0.001 0.000 0.199 401 Q C 2.447 178.412 176.000 -0.057 0.000 0.966 401 Q CA 1.507 57.277 55.803 -0.055 0.000 0.845 401 Q CB -0.363 28.360 28.738 -0.026 0.000 0.907 401 Q HN 0.671 nan 8.270 nan 0.000 0.439 402 A N 1.029 123.826 122.820 -0.037 0.000 1.978 402 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 402 A C 2.234 179.795 177.584 -0.038 0.000 1.170 402 A CA 1.721 53.747 52.037 -0.019 0.000 0.636 402 A CB -0.977 18.027 19.000 0.008 0.000 0.810 402 A HN 0.475 nan 8.150 nan 0.000 0.448 403 G N -0.700 108.041 108.800 -0.098 0.000 2.402 403 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.216 403 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.216 403 G C 1.495 176.270 174.900 -0.208 0.000 1.162 403 G CA 1.094 46.086 45.100 -0.181 0.000 0.777 403 G HN 0.305 nan 8.290 nan 0.000 0.539 404 V N 1.035 120.817 119.914 -0.220 0.000 2.287 404 V HA -0.138 3.982 4.120 -0.001 0.000 0.248 404 V C 2.876 178.917 176.094 -0.088 0.000 1.053 404 V CA 1.489 63.698 62.300 -0.153 0.000 1.027 404 V CB -0.410 31.340 31.823 -0.122 0.000 0.646 404 V HN 0.332 nan 8.190 nan 0.000 0.447 405 L N -0.409 120.773 121.223 -0.068 0.000 2.217 405 L HA -0.084 4.255 4.340 -0.001 0.000 0.211 405 L C 2.542 179.383 176.870 -0.048 0.000 1.107 405 L CA 1.083 55.895 54.840 -0.046 0.000 0.783 405 L CB -0.480 41.562 42.059 -0.028 0.000 0.919 405 L HN 0.321 nan 8.230 nan 0.000 0.442 406 S N -0.461 115.214 115.700 -0.041 0.000 2.345 406 S HA 0.100 4.570 4.470 -0.001 0.000 0.220 406 S C 1.156 175.739 174.600 -0.029 0.000 1.031 406 S CA 0.711 58.894 58.200 -0.029 0.000 0.996 406 S CB -0.350 62.853 63.200 0.005 0.000 0.882 406 S HN 0.611 nan 8.310 nan 0.000 0.445 407 G N 0.000 108.781 108.800 -0.032 0.000 5.446 407 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 407 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 407 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 407 G HN 0.000 nan 8.290 nan 0.000 0.925