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 3akj_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPXXXXXXXX XNKISLFYNN ELYMVKFPPX XXXXXXXXXT DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT THQYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRASNSKE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.263 177.300 -0.062 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 3 T N 1.207 115.719 114.554 -0.070 0.000 2.904 3 T HA 0.591 4.943 4.350 0.003 0.000 0.290 3 T C -0.075 174.552 174.700 -0.121 0.000 1.018 3 T CA -0.092 61.961 62.100 -0.078 0.000 1.075 3 T CB 0.402 69.270 68.868 -0.000 0.000 0.986 3 T HN 0.109 nan 8.240 nan 0.000 0.523 4 I N 4.023 124.455 120.570 -0.229 0.000 2.382 4 I HA 0.317 4.489 4.170 0.003 0.000 0.286 4 I C -0.239 175.463 176.117 -0.692 0.000 1.002 4 I CA -0.741 60.252 61.300 -0.513 0.000 1.135 4 I CB 1.598 39.082 38.000 -0.860 0.000 1.288 4 I HN 0.520 nan 8.210 nan 0.000 0.448 5 D N 5.092 125.199 120.400 -0.488 0.000 2.339 5 D HA 0.233 4.875 4.640 0.003 0.000 0.241 5 D C 0.282 176.264 176.300 -0.531 0.000 1.183 5 D CA 0.092 53.834 54.000 -0.430 0.000 0.859 5 D CB 0.497 41.145 40.800 -0.253 0.000 1.067 5 D HN 0.321 nan 8.370 nan 0.000 0.484 6 F N 1.494 121.298 119.950 -0.243 0.000 2.776 6 F HA 0.049 4.577 4.527 0.003 0.000 0.300 6 F C 2.405 177.972 175.800 -0.390 0.000 1.116 6 F CA -0.004 57.877 58.000 -0.197 0.000 1.375 6 F CB -0.243 38.708 39.000 -0.083 0.000 1.109 6 F HN 0.324 nan 8.300 nan 0.000 0.585 7 T N 0.435 114.600 114.554 -0.650 0.000 2.721 7 T HA -0.250 4.101 4.350 0.003 0.000 0.268 7 T C 1.405 175.700 174.700 -0.674 0.000 1.038 7 T CA 1.762 63.200 62.100 -1.103 0.000 1.145 7 T CB -0.473 67.662 68.868 -1.221 0.000 0.858 7 T HN 0.169 nan 8.240 nan 0.000 0.459 8 F N 0.430 120.313 119.950 -0.112 0.000 2.754 8 F HA 0.294 4.823 4.527 0.003 0.000 0.297 8 F C 1.471 177.307 175.800 0.060 0.000 1.122 8 F CA -1.662 56.324 58.000 -0.024 0.000 1.400 8 F CB -1.034 37.954 39.000 -0.021 0.000 1.117 8 F HN 0.060 nan 8.300 nan 0.000 0.587 9 C N 1.658 121.099 119.300 0.235 0.000 2.665 9 C HA 0.001 4.463 4.460 0.003 0.000 0.416 9 C C 1.159 176.312 174.990 0.273 0.000 1.305 9 C CA -0.850 58.338 59.018 0.284 0.000 1.903 9 C CB -0.470 27.482 27.740 0.353 0.000 2.704 9 C HN 0.399 nan 8.230 nan 0.000 0.629 10 E N 1.709 122.083 120.200 0.289 0.000 2.299 10 E HA 0.186 4.538 4.350 0.003 0.000 0.272 10 E C -0.662 176.141 176.600 0.338 0.000 1.043 10 E CA -0.489 56.083 56.400 0.288 0.000 0.895 10 E CB 0.347 30.207 29.700 0.266 0.000 1.011 10 E HN 0.406 nan 8.360 nan 0.000 0.432 11 I N 4.495 125.218 120.570 0.256 0.000 2.529 11 I HA -0.015 4.157 4.170 0.003 0.000 0.284 11 I C 0.505 176.743 176.117 0.201 0.000 1.082 11 I CA 0.076 61.495 61.300 0.199 0.000 1.406 11 I CB 0.651 38.747 38.000 0.161 0.000 1.405 11 I HN 0.498 nan 8.210 nan 0.000 0.548 12 N N 6.908 125.661 118.700 0.088 0.000 2.422 12 N HA 0.379 5.121 4.740 0.003 0.000 0.264 12 N C -2.327 173.219 175.510 0.059 0.000 1.063 12 N CA -1.191 51.902 53.050 0.071 0.000 0.959 12 N CB 0.472 38.837 38.487 -0.204 0.000 1.087 12 N HN 0.280 nan 8.380 nan 0.000 0.483 24 K N 1.970 122.409 120.400 0.065 0.000 2.498 24 K HA 0.680 5.002 4.320 0.003 0.000 0.254 24 K C -0.651 175.971 176.600 0.036 0.000 0.933 24 K CA -0.752 55.586 56.287 0.084 0.000 0.806 24 K CB 1.358 33.869 32.500 0.018 0.000 1.301 24 K HN 0.472 nan 8.250 nan 0.000 0.432 25 I N -1.824 118.778 120.570 0.053 0.000 2.582 25 I HA 0.612 4.784 4.170 0.003 0.000 0.292 25 I C -0.959 175.138 176.117 -0.034 0.000 1.066 25 I CA -0.774 60.524 61.300 -0.004 0.000 1.053 25 I CB 2.555 40.544 38.000 -0.018 0.000 1.241 25 I HN 0.568 nan 8.210 nan 0.000 0.421 26 S N 6.283 121.957 115.700 -0.043 0.000 2.457 26 S HA 0.803 5.275 4.470 0.003 0.000 0.289 26 S C -0.565 173.991 174.600 -0.074 0.000 1.163 26 S CA -0.523 57.625 58.200 -0.086 0.000 1.078 26 S CB 0.489 63.620 63.200 -0.114 0.000 0.987 26 S HN 0.558 nan 8.310 nan 0.000 0.482 27 L N 1.832 123.003 121.223 -0.087 0.000 2.409 27 L HA 0.787 5.129 4.340 0.003 0.000 0.255 27 L C -1.403 175.429 176.870 -0.063 0.000 1.027 27 L CA -1.056 53.774 54.840 -0.016 0.000 0.834 27 L CB 0.384 42.534 42.059 0.152 0.000 1.426 27 L HN 0.415 nan 8.230 nan 0.000 0.411 28 F N 1.400 121.473 119.950 0.205 0.000 2.404 28 F HA 0.640 5.168 4.527 0.003 0.000 0.345 28 F C -0.527 175.456 175.800 0.304 0.000 1.110 28 F CA 0.170 58.312 58.000 0.236 0.000 1.130 28 F CB 1.366 40.462 39.000 0.159 0.000 1.129 28 F HN 0.575 nan 8.300 nan 0.000 0.500 29 Y N 3.227 123.741 120.300 0.356 0.000 2.433 29 Y HA 0.303 4.855 4.550 0.003 0.000 0.337 29 Y C 0.159 176.197 175.900 0.230 0.000 1.026 29 Y CA -1.630 56.587 58.100 0.195 0.000 1.037 29 Y CB 1.138 39.571 38.460 -0.044 0.000 1.245 29 Y HN 0.662 nan 8.280 nan 0.000 0.443 30 N N 4.449 122.805 118.700 -0.575 0.000 2.721 30 N HA -0.277 4.465 4.740 0.003 0.000 0.249 30 N C -0.389 175.107 175.510 -0.024 0.000 1.072 30 N CA 1.574 54.390 53.050 -0.389 0.000 0.710 30 N CB -1.066 37.112 38.487 -0.516 0.000 0.993 30 N HN 0.857 nan 8.380 nan 0.000 0.547 31 N N -2.361 116.384 118.700 0.074 0.000 2.909 31 N HA -0.198 4.544 4.740 0.003 0.000 0.242 31 N C -1.000 174.671 175.510 0.269 0.000 0.975 31 N CA 1.725 54.854 53.050 0.132 0.000 0.921 31 N CB -0.935 37.587 38.487 0.059 0.000 1.112 31 N HN 0.792 nan 8.380 nan 0.000 0.581 32 E N -0.224 120.204 120.200 0.379 0.000 2.369 32 E HA 0.485 4.837 4.350 0.003 0.000 0.270 32 E C -0.691 176.139 176.600 0.384 0.000 0.909 32 E CA -1.002 55.615 56.400 0.363 0.000 0.775 32 E CB 1.747 31.588 29.700 0.234 0.000 1.270 32 E HN -0.085 nan 8.360 nan 0.000 0.445 33 L N 2.216 123.488 121.223 0.082 0.000 2.319 33 L HA 0.269 4.611 4.340 0.003 0.000 0.280 33 L C -1.397 175.390 176.870 -0.139 0.000 1.099 33 L CA 0.281 55.019 54.840 -0.170 0.000 0.828 33 L CB -0.229 41.645 42.059 -0.309 0.000 1.150 33 L HN 0.446 nan 8.230 nan 0.000 0.442 34 Y N 4.116 124.326 120.300 -0.150 0.000 2.409 34 Y HA 0.463 5.015 4.550 0.003 0.000 0.343 34 Y C 0.030 175.807 175.900 -0.204 0.000 0.973 34 Y CA -1.023 56.988 58.100 -0.149 0.000 1.064 34 Y CB 1.989 40.371 38.460 -0.130 0.000 1.207 34 Y HN 0.489 nan 8.280 nan 0.000 0.452 35 M N 3.617 123.161 119.600 -0.093 0.000 2.120 35 M HA 0.399 4.881 4.480 0.003 0.000 0.354 35 M C -1.533 174.687 176.300 -0.133 0.000 1.287 35 M CA -0.270 54.959 55.300 -0.117 0.000 1.103 35 M CB 0.385 32.900 32.600 -0.142 0.000 1.623 35 M HN 0.381 nan 8.290 nan 0.000 0.471 36 V N 6.501 126.314 119.914 -0.170 0.000 2.394 36 V HA 0.430 4.552 4.120 0.003 0.000 0.282 36 V C -0.252 175.689 176.094 -0.255 0.000 1.031 36 V CA -0.706 61.411 62.300 -0.305 0.000 0.881 36 V CB 1.427 32.993 31.823 -0.429 0.000 0.982 36 V HN 0.710 nan 8.190 nan 0.000 0.451 37 K N 4.959 125.179 120.400 -0.299 0.000 2.235 37 K HA 0.595 4.917 4.320 0.003 0.000 0.266 37 K C -1.181 175.243 176.600 -0.293 0.000 0.980 37 K CA -0.261 55.930 56.287 -0.161 0.000 0.849 37 K CB 1.698 34.150 32.500 -0.081 0.000 1.098 37 K HN 0.420 nan 8.250 nan 0.000 0.445 38 F N 3.314 123.195 119.950 -0.115 0.000 2.399 38 F HA 0.325 4.854 4.527 0.003 0.000 0.328 38 F C -1.473 174.286 175.800 -0.068 0.000 1.084 38 F CA -2.149 55.788 58.000 -0.105 0.000 1.053 38 F CB 0.687 39.616 39.000 -0.119 0.000 1.209 38 F HN 0.376 nan 8.300 nan 0.000 0.502 39 P HA 0.159 nan 4.420 nan 0.000 0.269 39 P C -2.436 174.913 177.300 0.083 0.000 1.215 39 P CA -0.800 62.341 63.100 0.067 0.000 0.780 39 P CB -0.148 31.579 31.700 0.045 0.000 0.898 52 N N 1.717 120.526 118.700 0.181 0.000 2.321 52 N HA 0.300 5.042 4.740 0.003 0.000 0.242 52 N C 1.555 177.273 175.510 0.347 0.000 1.141 52 N CA 0.507 53.777 53.050 0.367 0.000 0.864 52 N CB 0.600 39.265 38.487 0.296 0.000 1.100 52 N HN 0.533 nan 8.380 nan 0.000 0.510 53 G N 0.039 108.963 108.800 0.207 0.000 2.442 53 G HA2 -0.246 3.716 3.960 0.003 0.000 0.219 53 G HA3 -0.246 3.716 3.960 0.003 0.000 0.219 53 G C 1.626 176.594 174.900 0.114 0.000 1.141 53 G CA 0.617 45.809 45.100 0.153 0.000 0.763 53 G HN 0.377 nan 8.290 nan 0.000 0.554 54 C N 0.054 119.376 119.300 0.036 0.000 2.446 54 C HA 0.071 4.533 4.460 0.003 0.000 0.277 54 C C 2.527 177.498 174.990 -0.033 0.000 1.275 54 C CA 0.354 59.320 59.018 -0.087 0.000 1.727 54 C CB -1.246 26.327 27.740 -0.279 0.000 2.010 54 C HN 0.415 nan 8.230 nan 0.000 0.486 55 F N 1.610 121.658 119.950 0.164 0.000 2.134 55 F HA -0.146 4.383 4.527 0.003 0.000 0.299 55 F C 2.684 178.611 175.800 0.212 0.000 1.097 55 F CA 1.744 59.869 58.000 0.209 0.000 1.264 55 F CB -1.055 38.105 39.000 0.267 0.000 1.001 55 F HN 0.093 nan 8.300 nan 0.000 0.479 56 S N -0.350 115.571 115.700 0.368 0.000 2.353 56 S HA -0.262 4.210 4.470 0.003 0.000 0.222 56 S C 1.965 176.662 174.600 0.162 0.000 1.035 56 S CA 1.601 59.946 58.200 0.242 0.000 1.025 56 S CB -0.418 62.902 63.200 0.200 0.000 0.902 56 S HN 0.383 nan 8.310 nan 0.000 0.440 57 E N 0.609 120.894 120.200 0.142 0.000 2.038 57 E HA -0.211 4.141 4.350 0.003 0.000 0.195 57 E C 1.810 178.499 176.600 0.147 0.000 1.000 57 E CA 1.574 58.036 56.400 0.102 0.000 0.803 57 E CB -0.508 29.243 29.700 0.085 0.000 0.750 57 E HN 0.636 nan 8.360 nan 0.000 0.448 58 Y N 0.082 120.440 120.300 0.095 0.000 2.070 58 Y HA -0.238 4.314 4.550 0.004 0.000 0.279 58 Y C 2.188 178.210 175.900 0.203 0.000 1.134 58 Y CA 2.171 60.366 58.100 0.159 0.000 1.113 58 Y CB -0.536 37.996 38.460 0.121 0.000 0.981 58 Y HN -0.030 nan 8.280 nan 0.000 0.487 59 V N 0.780 120.834 119.914 0.233 0.000 2.287 59 V HA -0.379 3.743 4.120 0.003 0.000 0.248 59 V C 2.681 178.771 176.094 -0.005 0.000 1.053 59 V CA 1.973 64.319 62.300 0.077 0.000 1.027 59 V CB -1.714 30.191 31.823 0.136 0.000 0.646 59 V HN 0.622 nan 8.190 nan 0.000 0.447 60 A N -1.085 121.742 122.820 0.011 0.000 1.908 60 A HA -0.277 4.045 4.320 0.003 0.000 0.218 60 A C 2.358 179.895 177.584 -0.079 0.000 1.181 60 A CA 2.333 54.343 52.037 -0.046 0.000 0.627 60 A CB -1.162 17.808 19.000 -0.050 0.000 0.818 60 A HN 0.599 nan 8.150 nan 0.000 0.445 61 C N -1.532 117.721 119.300 -0.077 0.000 2.446 61 C HA -0.067 4.395 4.460 0.003 0.000 0.277 61 C C 2.571 177.427 174.990 -0.223 0.000 1.275 61 C CA 0.894 59.832 59.018 -0.134 0.000 1.727 61 C CB -1.550 26.119 27.740 -0.117 0.000 2.010 61 C HN 0.644 nan 8.230 nan 0.000 0.486 62 H N -0.041 118.879 119.070 -0.250 0.000 2.387 62 H HA -0.081 4.477 4.556 0.003 0.000 0.299 62 H C 2.087 177.317 175.328 -0.162 0.000 1.090 62 H CA 1.524 57.427 56.048 -0.242 0.000 1.332 62 H CB -0.111 29.422 29.762 -0.382 0.000 1.386 62 H HN 0.366 nan 8.280 nan 0.000 0.516 63 I N 0.119 120.654 120.570 -0.057 0.000 2.226 63 I HA -0.211 3.961 4.170 0.003 0.000 0.245 63 I C 2.610 178.663 176.117 -0.107 0.000 1.100 63 I CA 0.676 61.924 61.300 -0.087 0.000 1.374 63 I CB -0.599 37.337 38.000 -0.107 0.000 1.057 63 I HN -0.025 nan 8.210 nan 0.000 0.413 64 V N 0.929 120.771 119.914 -0.120 0.000 2.332 64 V HA -0.322 3.800 4.120 0.003 0.000 0.248 64 V C 2.325 178.354 176.094 -0.108 0.000 1.055 64 V CA 2.177 64.403 62.300 -0.123 0.000 1.038 64 V CB -1.020 30.727 31.823 -0.126 0.000 0.651 64 V HN 0.501 nan 8.190 nan 0.000 0.450 65 N N 1.034 119.661 118.700 -0.122 0.000 2.069 65 N HA -0.205 4.537 4.740 0.003 0.000 0.191 65 N C 2.009 177.474 175.510 -0.074 0.000 1.031 65 N CA 2.085 55.071 53.050 -0.107 0.000 0.852 65 N CB -0.377 38.019 38.487 -0.153 0.000 1.018 65 N HN 0.568 nan 8.380 nan 0.000 0.423 66 S N -0.828 114.830 115.700 -0.069 0.000 2.442 66 S HA -0.071 4.401 4.470 0.003 0.000 0.236 66 S C 1.564 176.122 174.600 -0.071 0.000 1.007 66 S CA 0.527 58.692 58.200 -0.058 0.000 0.965 66 S CB -0.309 62.857 63.200 -0.058 0.000 0.773 66 S HN 0.224 nan 8.310 nan 0.000 0.504 67 L N 1.640 122.814 121.223 -0.083 0.000 2.599 67 L HA 0.359 4.701 4.340 0.003 0.000 0.230 67 L C 1.873 178.705 176.870 -0.063 0.000 1.141 67 L CA 0.708 55.497 54.840 -0.085 0.000 0.877 67 L CB -1.286 40.712 42.059 -0.102 0.000 1.009 67 L HN 0.624 nan 8.230 nan 0.000 0.447 68 G N -0.218 108.550 108.800 -0.053 0.000 2.176 68 G HA2 -0.272 3.690 3.960 0.003 0.000 0.252 68 G HA3 -0.272 3.690 3.960 0.003 0.000 0.252 68 G C 0.189 175.072 174.900 -0.029 0.000 1.024 68 G CA 0.291 45.369 45.100 -0.036 0.000 0.755 68 G HN 0.307 nan 8.290 nan 0.000 0.507 69 L N -0.411 120.788 121.223 -0.040 0.000 2.325 69 L HA 0.505 4.847 4.340 0.003 0.000 0.278 69 L C 0.872 177.729 176.870 -0.022 0.000 1.023 69 L CA -1.089 53.737 54.840 -0.022 0.000 0.811 69 L CB 1.610 43.644 42.059 -0.043 0.000 1.249 69 L HN 0.137 nan 8.230 nan 0.000 0.431 70 K N 2.201 122.601 120.400 0.000 0.000 2.447 70 K HA 0.360 4.681 4.320 0.003 0.000 0.281 70 K C -1.005 175.583 176.600 -0.020 0.000 1.031 70 K CA -0.035 56.237 56.287 -0.024 0.000 1.019 70 K CB 0.820 33.294 32.500 -0.044 0.000 0.918 70 K HN 0.411 nan 8.250 nan 0.000 0.476 71 V N 4.330 124.221 119.914 -0.037 0.000 3.114 71 V HA 0.203 4.325 4.120 0.003 0.000 0.308 71 V C -1.248 174.855 176.094 0.015 0.000 1.168 71 V CA -0.829 61.464 62.300 -0.012 0.000 1.015 71 V CB 2.224 34.014 31.823 -0.055 0.000 1.050 71 V HN 0.999 nan 8.190 nan 0.000 0.433 72 Q N 2.708 122.579 119.800 0.119 0.000 2.432 72 Q HA 0.258 4.600 4.340 0.003 0.000 0.264 72 Q C -0.038 175.996 176.000 0.056 0.000 1.035 72 Q CA -0.026 55.894 55.803 0.194 0.000 0.908 72 Q CB 0.805 29.736 28.738 0.320 0.000 1.280 72 Q HN 0.765 nan 8.270 nan 0.000 0.455 73 E N 1.528 121.760 120.200 0.053 0.000 2.316 73 E HA 0.134 4.486 4.350 0.003 0.000 0.275 73 E C -0.984 175.680 176.600 0.106 0.000 1.029 73 E CA -0.184 56.243 56.400 0.046 0.000 0.871 73 E CB 0.803 30.558 29.700 0.091 0.000 1.022 73 E HN 0.709 nan 8.360 nan 0.000 0.418 74 T N 2.124 116.757 114.554 0.132 0.000 2.900 74 T HA 0.643 4.995 4.350 0.003 0.000 0.295 74 T C -0.417 174.581 174.700 0.497 0.000 1.044 74 T CA -0.936 61.328 62.100 0.273 0.000 0.995 74 T CB 0.948 69.953 68.868 0.229 0.000 1.072 74 T HN 0.381 nan 8.240 nan 0.000 0.473 75 L N 1.740 123.220 121.223 0.430 0.000 2.422 75 L HA 0.573 4.915 4.340 0.003 0.000 0.264 75 L C -0.875 176.086 176.870 0.152 0.000 0.984 75 L CA -1.105 53.953 54.840 0.364 0.000 0.819 75 L CB 2.406 44.605 42.059 0.234 0.000 1.330 75 L HN 0.529 nan 8.230 nan 0.000 0.410 76 L N 1.797 122.939 121.223 -0.136 0.000 2.272 76 L HA 0.770 5.112 4.340 0.003 0.000 0.289 76 L C 0.271 177.176 176.870 0.059 0.000 1.032 76 L CA -0.004 54.706 54.840 -0.217 0.000 0.810 76 L CB 1.464 43.156 42.059 -0.611 0.000 1.205 76 L HN 0.829 nan 8.230 nan 0.000 0.422 77 G N 1.457 110.386 108.800 0.215 0.000 3.058 77 G HA2 0.657 4.619 3.960 0.003 0.000 0.282 77 G HA3 0.657 4.619 3.960 0.003 0.000 0.282 77 G C -1.060 173.911 174.900 0.118 0.000 1.248 77 G CA -0.218 45.033 45.100 0.252 0.000 0.822 77 G HN 0.416 nan 8.290 nan 0.000 0.579 78 T N -2.928 111.651 114.554 0.043 0.000 2.893 78 T HA 0.630 4.982 4.350 0.003 0.000 0.291 78 T C -1.667 173.062 174.700 0.048 0.000 1.028 78 T CA -0.563 61.501 62.100 -0.059 0.000 0.995 78 T CB 2.106 70.883 68.868 -0.151 0.000 1.051 78 T HN 0.583 nan 8.240 nan 0.000 0.470 79 Y N 2.077 122.330 120.300 -0.078 0.000 2.488 79 Y HA 0.387 4.938 4.550 0.003 0.000 0.330 79 Y C 0.969 176.896 175.900 0.046 0.000 1.013 79 Y CA -0.547 57.553 58.100 0.001 0.000 1.304 79 Y CB 0.331 38.812 38.460 0.035 0.000 1.098 79 Y HN 1.023 nan 8.280 nan 0.000 0.498 80 K N 1.543 121.906 120.400 -0.062 0.000 9.188 80 K HA -0.365 3.957 4.320 0.003 0.000 0.503 80 K C 0.506 177.100 176.600 -0.011 0.000 0.367 80 K CA 2.063 58.316 56.287 -0.058 0.000 1.958 80 K CB -0.996 31.558 32.500 0.090 0.000 0.698 80 K HN 0.553 nan 8.250 nan 0.000 1.029 81 N N 0.874 119.604 118.700 0.050 0.000 2.145 81 N HA 0.154 4.896 4.740 0.003 0.000 0.219 81 N C -1.218 174.278 175.510 -0.023 0.000 1.266 81 N CA 0.267 53.319 53.050 0.004 0.000 0.902 81 N CB 0.817 39.309 38.487 0.009 0.000 1.078 81 N HN 0.178 nan 8.380 nan 0.000 0.513 82 K N 0.250 120.658 120.400 0.014 0.000 2.270 82 K HA 0.419 4.741 4.320 0.003 0.000 0.255 82 K C -0.769 175.747 176.600 -0.139 0.000 0.936 82 K CA -0.859 55.415 56.287 -0.021 0.000 0.809 82 K CB 2.188 34.755 32.500 0.112 0.000 1.131 82 K HN -0.132 nan 8.250 nan 0.000 0.427 83 I N 2.548 122.961 120.570 -0.260 0.000 2.710 83 I HA 0.033 4.205 4.170 0.003 0.000 0.286 83 I C 0.200 176.127 176.117 -0.317 0.000 1.181 83 I CA -0.053 61.013 61.300 -0.391 0.000 1.430 83 I CB 0.166 37.872 38.000 -0.490 0.000 1.367 83 I HN 0.364 nan 8.210 nan 0.000 0.577 84 V N 4.252 123.983 119.914 -0.305 0.000 3.078 84 V HA 0.750 4.872 4.120 0.003 0.000 0.311 84 V C -0.842 175.076 176.094 -0.293 0.000 1.138 84 V CA -0.997 61.073 62.300 -0.383 0.000 1.007 84 V CB 1.908 33.369 31.823 -0.604 0.000 1.045 84 V HN 0.519 nan 8.190 nan 0.000 0.432 85 V N 2.239 121.985 119.914 -0.281 0.000 2.435 85 V HA 0.895 5.017 4.120 0.003 0.000 0.290 85 V C 0.430 176.392 176.094 -0.221 0.000 1.030 85 V CA 0.297 62.499 62.300 -0.165 0.000 0.881 85 V CB 1.215 33.014 31.823 -0.041 0.000 0.983 85 V HN 1.714 nan 8.190 nan 0.000 0.445 86 A N 6.031 128.721 122.820 -0.216 0.000 2.288 86 A HA 0.673 4.995 4.320 0.003 0.000 0.320 86 A C -0.397 177.218 177.584 0.052 0.000 1.217 86 A CA -0.389 51.493 52.037 -0.259 0.000 0.840 86 A CB 0.644 19.218 19.000 -0.711 0.000 1.179 86 A HN 0.933 nan 8.150 nan 0.000 0.504 87 C N 2.837 122.164 119.300 0.045 0.000 2.281 87 C HA 0.442 4.904 4.460 0.003 0.000 0.323 87 C C 0.572 175.479 174.990 -0.138 0.000 1.270 87 C CA -0.853 58.177 59.018 0.019 0.000 1.559 87 C CB 0.294 28.013 27.740 -0.035 0.000 2.239 87 C HN 0.917 nan 8.230 nan 0.000 0.488 88 K N 2.352 122.579 120.400 -0.287 0.000 2.416 88 K HA 0.047 4.369 4.320 0.003 0.000 0.283 88 K C 0.021 176.315 176.600 -0.509 0.000 1.037 88 K CA 0.174 55.992 56.287 -0.782 0.000 0.995 88 K CB 0.361 32.439 32.500 -0.704 0.000 0.938 88 K HN 0.811 nan 8.250 nan 0.000 0.475 89 D N 3.726 123.812 120.400 -0.524 0.000 2.450 89 D HA -0.074 4.567 4.640 0.003 0.000 0.247 89 D C 0.397 176.485 176.300 -0.353 0.000 1.162 89 D CA -0.050 53.651 54.000 -0.500 0.000 0.879 89 D CB 0.306 40.898 40.800 -0.347 0.000 1.163 89 D HN 0.446 nan 8.370 nan 0.000 0.472 90 F N 0.684 120.532 119.950 -0.170 0.000 2.695 90 F HA 0.191 4.720 4.527 0.004 0.000 0.303 90 F C 1.941 177.689 175.800 -0.088 0.000 1.091 90 F CA -0.155 57.762 58.000 -0.139 0.000 1.300 90 F CB -1.110 37.799 39.000 -0.152 0.000 1.071 90 F HN 0.321 nan 8.300 nan 0.000 0.578 91 T N -2.699 111.894 114.554 0.065 0.000 3.194 91 T HA -0.058 4.293 4.350 0.003 0.000 0.251 91 T C 1.746 176.527 174.700 0.135 0.000 1.132 91 T CA 0.985 63.163 62.100 0.131 0.000 1.028 91 T CB -1.087 67.779 68.868 -0.003 0.000 0.976 91 T HN 0.348 nan 8.240 nan 0.000 0.535 92 T N 0.119 114.743 114.554 0.118 0.000 3.051 92 T HA -0.057 4.295 4.350 0.003 0.000 0.269 92 T C 0.867 175.695 174.700 0.212 0.000 1.127 92 T CA 0.490 62.662 62.100 0.121 0.000 1.107 92 T CB -0.682 68.242 68.868 0.093 0.000 0.898 92 T HN 0.747 nan 8.240 nan 0.000 0.517 93 H N 0.374 119.532 119.070 0.147 0.000 2.469 93 H HA 0.223 4.781 4.556 0.003 0.000 0.289 93 H C 0.958 176.253 175.328 -0.056 0.000 1.595 93 H CA -0.420 55.694 56.048 0.109 0.000 1.536 93 H CB 0.472 30.469 29.762 0.391 0.000 1.726 93 H HN 0.276 nan 8.280 nan 0.000 0.794 94 Q N 1.273 120.826 119.800 -0.412 0.000 3.179 94 Q HA 0.067 4.409 4.340 0.003 0.000 0.328 94 Q C -1.526 174.097 176.000 -0.629 0.000 1.336 94 Q CA 0.237 55.765 55.803 -0.459 0.000 0.939 94 Q CB -0.749 27.624 28.738 -0.609 0.000 1.658 94 Q HN 0.383 nan 8.270 nan 0.000 0.486 95 Y N -0.104 120.215 120.300 0.031 0.000 2.406 95 Y HA 0.405 4.957 4.550 0.003 0.000 0.340 95 Y C -0.292 175.609 175.900 0.001 0.000 0.975 95 Y CA -0.968 57.144 58.100 0.020 0.000 1.056 95 Y CB 2.244 40.755 38.460 0.084 0.000 1.210 95 Y HN 0.290 nan 8.280 nan 0.000 0.448 96 E N 2.714 123.003 120.200 0.149 0.000 2.199 96 E HA 0.308 4.660 4.350 0.003 0.000 0.269 96 E C -1.496 175.158 176.600 0.090 0.000 0.899 96 E CA -1.254 55.190 56.400 0.074 0.000 0.772 96 E CB 2.495 32.202 29.700 0.011 0.000 1.155 96 E HN 0.398 nan 8.360 nan 0.000 0.408 97 L N 4.015 125.289 121.223 0.085 0.000 2.361 97 L HA 0.160 4.502 4.340 0.003 0.000 0.278 97 L C -1.147 175.799 176.870 0.126 0.000 1.113 97 L CA 0.016 54.921 54.840 0.108 0.000 0.849 97 L CB 0.696 42.784 42.059 0.048 0.000 1.155 97 L HN 0.240 nan 8.230 nan 0.000 0.452 98 V N 5.392 125.430 119.914 0.208 0.000 2.350 98 V HA 0.307 4.429 4.120 0.003 0.000 0.285 98 V C -0.475 175.845 176.094 0.377 0.000 1.014 98 V CA -0.936 61.535 62.300 0.287 0.000 0.831 98 V CB 1.259 33.295 31.823 0.355 0.000 1.000 98 V HN 0.876 nan 8.190 nan 0.000 0.433 99 D N 2.915 123.474 120.400 0.265 0.000 2.357 99 D HA 0.023 4.665 4.640 0.003 0.000 0.242 99 D C 0.971 177.370 176.300 0.165 0.000 1.153 99 D CA -0.587 53.538 54.000 0.208 0.000 0.918 99 D CB 0.762 41.670 40.800 0.180 0.000 1.181 99 D HN 0.285 nan 8.370 nan 0.000 0.435 100 F N 0.598 120.372 119.950 -0.292 0.000 2.154 100 F HA -0.165 4.364 4.527 0.003 0.000 0.301 100 F C 1.913 177.599 175.800 -0.189 0.000 1.087 100 F CA 1.218 58.959 58.000 -0.432 0.000 1.274 100 F CB -0.306 37.779 39.000 -1.525 0.000 1.009 100 F HN 0.449 nan 8.300 nan 0.000 0.485 101 L N -0.697 120.379 121.223 -0.245 0.000 1.990 101 L HA -0.325 4.017 4.340 0.003 0.000 0.213 101 L C 2.559 179.310 176.870 -0.198 0.000 1.072 101 L CA 2.079 56.790 54.840 -0.214 0.000 0.755 101 L CB -0.781 41.258 42.059 -0.034 0.000 0.889 101 L HN 0.136 nan 8.230 nan 0.000 0.432 102 S N -0.154 115.504 115.700 -0.071 0.000 2.370 102 S HA -0.244 4.228 4.470 0.003 0.000 0.226 102 S C 1.812 176.360 174.600 -0.086 0.000 1.033 102 S CA 1.707 59.896 58.200 -0.019 0.000 1.011 102 S CB -0.397 62.859 63.200 0.092 0.000 0.852 102 S HN 0.477 nan 8.310 nan 0.000 0.457 103 L N 1.103 122.237 121.223 -0.149 0.000 2.083 103 L HA -0.114 4.228 4.340 0.003 0.000 0.209 103 L C 2.392 179.025 176.870 -0.394 0.000 1.083 103 L CA 1.553 56.203 54.840 -0.317 0.000 0.752 103 L CB -0.262 41.563 42.059 -0.391 0.000 0.899 103 L HN 0.246 nan 8.230 nan 0.000 0.433 104 K N 0.070 120.141 120.400 -0.548 0.000 2.057 104 K HA -0.200 4.122 4.320 0.003 0.000 0.206 104 K C 1.674 178.140 176.600 -0.222 0.000 1.050 104 K CA 1.847 57.853 56.287 -0.469 0.000 0.935 104 K CB -0.111 32.029 32.500 -0.601 0.000 0.715 104 K HN 0.388 nan 8.250 nan 0.000 0.439 105 N N -0.375 118.219 118.700 -0.176 0.000 2.513 105 N HA -0.128 4.614 4.740 0.003 0.000 0.187 105 N C 1.003 176.469 175.510 -0.074 0.000 1.056 105 N CA 1.460 54.452 53.050 -0.097 0.000 0.907 105 N CB 0.117 38.563 38.487 -0.069 0.000 0.954 105 N HN 0.348 nan 8.380 nan 0.000 0.445 106 T N -2.492 112.005 114.554 -0.094 0.000 3.069 106 T HA 0.166 4.518 4.350 0.003 0.000 0.252 106 T C 0.562 175.233 174.700 -0.047 0.000 1.053 106 T CA -0.248 61.812 62.100 -0.066 0.000 0.964 106 T CB 0.102 68.925 68.868 -0.075 0.000 1.005 106 T HN -0.046 nan 8.240 nan 0.000 0.532 107 M N 2.690 122.265 119.600 -0.043 0.000 3.011 107 M HA 0.260 4.742 4.480 0.003 0.000 0.292 107 M C 1.342 177.659 176.300 0.029 0.000 1.440 107 M CA -0.253 55.064 55.300 0.028 0.000 1.552 107 M CB -0.111 32.543 32.600 0.089 0.000 1.187 107 M HN 0.217 nan 8.290 nan 0.000 0.520 108 I N 2.263 122.845 120.570 0.018 0.000 2.300 108 I HA -0.290 3.882 4.170 0.003 0.000 0.252 108 I C 1.175 177.289 176.117 -0.005 0.000 1.119 108 I CA 2.069 63.371 61.300 0.003 0.000 1.384 108 I CB 0.031 38.033 38.000 0.004 0.000 1.062 108 I HN 0.500 nan 8.210 nan 0.000 0.426 109 E N 1.021 121.227 120.200 0.010 0.000 2.267 109 E HA -0.056 4.296 4.350 0.003 0.000 0.197 109 E C 0.664 177.189 176.600 -0.126 0.000 0.998 109 E CA 0.472 56.841 56.400 -0.051 0.000 0.830 109 E CB -0.381 29.292 29.700 -0.045 0.000 0.751 109 E HN 0.480 nan 8.360 nan 0.000 0.491 110 L N 1.747 122.917 121.223 -0.090 0.000 2.265 110 L HA 0.145 4.486 4.340 0.003 0.000 0.288 110 L C 1.219 178.053 176.870 -0.061 0.000 1.058 110 L CA -0.470 54.310 54.840 -0.100 0.000 0.809 110 L CB 1.130 43.156 42.059 -0.054 0.000 1.179 110 L HN -0.071 nan 8.230 nan 0.000 0.429 111 E N 1.699 121.862 120.200 -0.061 0.000 2.107 111 E HA -0.005 4.347 4.350 0.003 0.000 0.191 111 E C 0.411 176.994 176.600 -0.028 0.000 0.982 111 E CA 0.770 57.146 56.400 -0.040 0.000 0.809 111 E CB 0.193 29.870 29.700 -0.038 0.000 0.756 111 E HN 0.385 nan 8.360 nan 0.000 0.459 112 K N 1.849 122.234 120.400 -0.026 0.000 2.319 112 K HA 0.090 4.412 4.320 0.003 0.000 0.265 112 K C 0.725 177.316 176.600 -0.015 0.000 1.000 112 K CA -0.004 56.275 56.287 -0.014 0.000 0.943 112 K CB 0.742 33.240 32.500 -0.003 0.000 0.950 112 K HN 0.085 nan 8.250 nan 0.000 0.485 113 S N -0.169 115.524 115.700 -0.012 0.000 2.634 113 S HA 0.192 4.664 4.470 0.003 0.000 0.261 113 S C 1.548 176.136 174.600 -0.020 0.000 1.271 113 S CA -0.115 58.074 58.200 -0.018 0.000 0.985 113 S CB 0.904 64.094 63.200 -0.016 0.000 0.968 113 S HN 0.621 nan 8.310 nan 0.000 0.568 114 G N 0.924 109.702 108.800 -0.037 0.000 2.442 114 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 114 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 114 G C 1.346 176.232 174.900 -0.023 0.000 1.141 114 G CA 1.072 46.137 45.100 -0.058 0.000 0.763 114 G HN 0.940 nan 8.290 nan 0.000 0.554 115 K N 0.637 121.031 120.400 -0.010 0.000 2.288 115 K HA 0.006 4.328 4.320 0.003 0.000 0.201 115 K C 0.496 177.119 176.600 0.038 0.000 1.048 115 K CA 0.626 56.915 56.287 0.004 0.000 0.956 115 K CB -0.138 32.346 32.500 -0.027 0.000 0.746 115 K HN 0.276 nan 8.250 nan 0.000 0.461 116 D N 1.963 122.385 120.400 0.036 0.000 2.425 116 D HA -0.047 4.595 4.640 0.003 0.000 0.247 116 D C 0.137 176.494 176.300 0.095 0.000 1.147 116 D CA 0.244 54.276 54.000 0.052 0.000 0.879 116 D CB 1.096 41.917 40.800 0.035 0.000 1.179 116 D HN 0.316 nan 8.370 nan 0.000 0.456 117 T N 0.868 115.486 114.554 0.107 0.000 3.258 117 T HA 0.105 4.456 4.350 0.003 0.000 0.263 117 T C 0.610 175.377 174.700 0.113 0.000 0.983 117 T CA -0.896 61.292 62.100 0.146 0.000 0.907 117 T CB -0.467 68.500 68.868 0.165 0.000 1.096 117 T HN 0.376 nan 8.240 nan 0.000 0.556 118 N N 1.707 120.460 118.700 0.087 0.000 2.365 118 N HA -0.046 4.696 4.740 0.003 0.000 0.265 118 N C 1.077 176.632 175.510 0.075 0.000 1.288 118 N CA -0.158 52.933 53.050 0.068 0.000 0.869 118 N CB 0.808 39.326 38.487 0.052 0.000 1.071 118 N HN 0.272 nan 8.380 nan 0.000 0.480 119 L N 5.741 126.997 121.223 0.055 0.000 2.012 119 L HA -0.184 4.158 4.340 0.003 0.000 0.210 119 L C 1.619 178.513 176.870 0.039 0.000 1.073 119 L CA 1.925 56.786 54.840 0.035 0.000 0.748 119 L CB -0.829 41.233 42.059 0.006 0.000 0.891 119 L HN 0.664 nan 8.230 nan 0.000 0.431 120 N N -0.685 118.055 118.700 0.066 0.000 2.149 120 N HA -0.212 4.530 4.740 0.003 0.000 0.188 120 N C 1.345 176.912 175.510 0.095 0.000 1.019 120 N CA 1.376 54.475 53.050 0.081 0.000 0.857 120 N CB -0.139 38.391 38.487 0.072 0.000 0.997 120 N HN 0.438 nan 8.380 nan 0.000 0.426 121 D N 0.154 120.604 120.400 0.084 0.000 2.117 121 D HA -0.081 4.561 4.640 0.003 0.000 0.198 121 D C 2.064 178.476 176.300 0.186 0.000 0.982 121 D CA 0.604 54.671 54.000 0.112 0.000 0.828 121 D CB -0.443 40.399 40.800 0.071 0.000 0.967 121 D HN 0.015 nan 8.370 nan 0.000 0.464 122 V N 1.075 121.081 119.914 0.153 0.000 2.332 122 V HA -0.234 3.888 4.120 0.003 0.000 0.248 122 V C 2.598 178.699 176.094 0.012 0.000 1.055 122 V CA 1.261 63.668 62.300 0.178 0.000 1.038 122 V CB -0.479 31.385 31.823 0.069 0.000 0.651 122 V HN 0.217 nan 8.190 nan 0.000 0.450 123 L N -1.459 119.711 121.223 -0.089 0.000 2.093 123 L HA -0.191 4.151 4.340 0.003 0.000 0.208 123 L C 2.476 179.364 176.870 0.029 0.000 1.085 123 L CA 1.937 56.710 54.840 -0.111 0.000 0.755 123 L CB -0.758 41.288 42.059 -0.022 0.000 0.904 123 L HN 0.413 nan 8.230 nan 0.000 0.435 124 Y N 1.058 121.359 120.300 0.002 0.000 2.128 124 Y HA -0.341 4.212 4.550 0.004 0.000 0.284 124 Y C 2.524 178.437 175.900 0.022 0.000 1.154 124 Y CA 1.572 59.680 58.100 0.012 0.000 1.149 124 Y CB -0.288 38.180 38.460 0.013 0.000 0.976 124 Y HN 0.101 nan 8.280 nan 0.000 0.505 125 A N 0.620 123.532 122.820 0.153 0.000 1.883 125 A HA -0.200 4.122 4.320 0.003 0.000 0.217 125 A C 2.314 179.927 177.584 0.047 0.000 1.186 125 A CA 2.052 54.138 52.037 0.082 0.000 0.624 125 A CB -1.245 17.898 19.000 0.238 0.000 0.822 125 A HN 0.611 nan 8.150 nan 0.000 0.444 126 I N -0.118 120.534 120.570 0.138 0.000 2.248 126 I HA -0.273 3.899 4.170 0.003 0.000 0.248 126 I C 1.579 177.671 176.117 -0.042 0.000 1.107 126 I CA 1.661 63.013 61.300 0.087 0.000 1.373 126 I CB -0.379 37.587 38.000 -0.055 0.000 1.055 126 I HN 0.262 nan 8.210 nan 0.000 0.418 127 D N 0.323 120.642 120.400 -0.135 0.000 2.317 127 D HA -0.073 4.569 4.640 0.003 0.000 0.211 127 D C 1.334 177.459 176.300 -0.291 0.000 0.966 127 D CA 0.940 54.834 54.000 -0.178 0.000 0.876 127 D CB -0.173 40.528 40.800 -0.165 0.000 0.927 127 D HN 0.396 nan 8.370 nan 0.000 0.519 128 N N -0.336 118.121 118.700 -0.404 0.000 2.184 128 N HA 0.032 4.774 4.740 0.003 0.000 0.206 128 N C -0.167 175.037 175.510 -0.511 0.000 1.151 128 N CA -0.150 52.612 53.050 -0.480 0.000 0.878 128 N CB 0.567 38.657 38.487 -0.662 0.000 1.014 128 N HN 0.110 nan 8.380 nan 0.000 0.512 129 Q N -0.358 119.183 119.800 -0.431 0.000 2.312 129 Q HA 0.265 4.607 4.340 0.003 0.000 0.236 129 Q C -0.469 175.160 176.000 -0.619 0.000 0.965 129 Q CA 0.441 55.950 55.803 -0.490 0.000 0.894 129 Q CB 0.430 28.921 28.738 -0.411 0.000 1.225 129 Q HN 0.242 nan 8.270 nan 0.000 0.478 130 H N -0.276 118.559 119.070 -0.392 0.000 2.674 130 H HA 0.338 4.896 4.556 0.003 0.000 0.274 130 H C -0.026 175.203 175.328 -0.165 0.000 1.121 130 H CA -0.197 55.718 56.048 -0.221 0.000 1.132 130 H CB 0.116 29.783 29.762 -0.158 0.000 1.606 130 H HN 0.635 nan 8.280 nan 0.000 0.558 131 F N 0.171 119.821 119.950 -0.499 0.000 2.187 131 F HA 0.088 4.617 4.527 0.003 0.000 0.295 131 F C 0.475 176.088 175.800 -0.312 0.000 1.091 131 F CA 0.464 57.989 58.000 -0.792 0.000 1.308 131 F CB 0.611 38.868 39.000 -1.238 0.000 1.030 131 F HN 0.053 nan 8.300 nan 0.000 0.487 132 I N 0.248 120.844 120.570 0.044 0.000 2.730 132 I HA 0.107 4.279 4.170 0.003 0.000 0.298 132 I C -0.087 176.077 176.117 0.078 0.000 1.089 132 I CA -0.874 60.503 61.300 0.129 0.000 1.041 132 I CB 1.634 39.798 38.000 0.274 0.000 1.235 132 I HN -0.032 nan 8.210 nan 0.000 0.423 133 E N 6.334 126.581 120.200 0.078 0.000 2.585 133 E HA -0.020 4.332 4.350 0.003 0.000 0.252 133 E C -1.667 174.971 176.600 0.064 0.000 0.981 133 E CA -0.941 55.492 56.400 0.054 0.000 0.943 133 E CB 0.987 30.722 29.700 0.059 0.000 0.923 133 E HN 0.235 nan 8.360 nan 0.000 0.486 134 P HA -0.260 nan 4.420 nan 0.000 0.216 134 P C 1.014 178.357 177.300 0.072 0.000 1.153 134 P CA 1.577 64.698 63.100 0.034 0.000 0.858 134 P CB 0.080 31.767 31.700 -0.020 0.000 0.789 135 K N 0.091 120.530 120.400 0.065 0.000 2.044 135 K HA -0.150 4.172 4.320 0.003 0.000 0.210 135 K C 1.765 178.432 176.600 0.112 0.000 1.049 135 K CA 1.872 58.208 56.287 0.082 0.000 0.927 135 K CB -0.721 31.816 32.500 0.062 0.000 0.713 135 K HN -0.060 nan 8.250 nan 0.000 0.443 136 V N 2.001 121.981 119.914 0.109 0.000 2.343 136 V HA -0.245 3.877 4.120 0.003 0.000 0.247 136 V C 2.448 178.650 176.094 0.180 0.000 1.051 136 V CA 1.561 63.938 62.300 0.129 0.000 1.036 136 V CB -0.408 31.481 31.823 0.110 0.000 0.654 136 V HN 0.405 nan 8.190 nan 0.000 0.451 137 L N -0.349 120.988 121.223 0.190 0.000 2.093 137 L HA -0.192 4.150 4.340 0.003 0.000 0.208 137 L C 2.594 179.620 176.870 0.259 0.000 1.085 137 L CA 1.866 56.861 54.840 0.258 0.000 0.755 137 L CB -0.341 41.885 42.059 0.278 0.000 0.904 137 L HN 0.348 nan 8.230 nan 0.000 0.435 138 K N -0.885 119.632 120.400 0.195 0.000 2.057 138 K HA -0.200 4.122 4.320 0.003 0.000 0.207 138 K C 2.196 178.981 176.600 0.308 0.000 1.049 138 K CA 1.841 58.259 56.287 0.219 0.000 0.931 138 K CB -0.105 32.522 32.500 0.212 0.000 0.714 138 K HN 0.395 nan 8.250 nan 0.000 0.440 139 C N 0.174 119.626 119.300 0.254 0.000 2.413 139 C HA -0.149 4.313 4.460 0.003 0.000 0.276 139 C C 2.386 177.495 174.990 0.198 0.000 1.236 139 C CA 0.721 59.875 59.018 0.227 0.000 1.735 139 C CB -1.011 26.829 27.740 0.168 0.000 2.031 139 C HN 0.578 nan 8.230 nan 0.000 0.474 140 F N 0.965 120.948 119.950 0.054 0.000 2.095 140 F HA -0.175 4.354 4.527 0.002 0.000 0.298 140 F C 2.088 177.807 175.800 -0.135 0.000 1.104 140 F CA 1.941 59.922 58.000 -0.031 0.000 1.232 140 F CB -0.857 38.124 39.000 -0.032 0.000 0.987 140 F HN 0.269 nan 8.300 nan 0.000 0.475 141 F N -0.277 119.413 119.950 -0.434 0.000 2.091 141 F HA -0.249 4.280 4.527 0.003 0.000 0.299 141 F C 1.799 177.152 175.800 -0.745 0.000 1.103 141 F CA 2.231 59.702 58.000 -0.882 0.000 1.228 141 F CB -0.731 37.771 39.000 -0.831 0.000 0.984 141 F HN 0.058 nan 8.300 nan 0.000 0.477 142 W N 0.673 121.833 121.300 -0.233 0.000 2.518 142 W HA -0.090 4.572 4.660 0.003 0.000 0.273 142 W C 2.262 178.661 176.519 -0.200 0.000 1.247 142 W CA 0.497 57.722 57.345 -0.199 0.000 1.288 142 W CB -0.301 29.153 29.460 -0.011 0.000 1.107 142 W HN -0.057 nan 8.180 nan 0.000 0.586 143 D N 0.119 120.493 120.400 -0.044 0.000 2.092 143 D HA -0.254 4.388 4.640 0.003 0.000 0.193 143 D C 1.994 178.128 176.300 -0.275 0.000 0.994 143 D CA 1.692 55.619 54.000 -0.121 0.000 0.828 143 D CB -0.754 39.965 40.800 -0.135 0.000 0.963 143 D HN 0.168 nan 8.370 nan 0.000 0.450 144 M N -0.474 118.779 119.600 -0.578 0.000 2.159 144 M HA -0.176 4.306 4.480 0.003 0.000 0.263 144 M C 2.083 178.081 176.300 -0.503 0.000 1.063 144 M CA 1.170 56.075 55.300 -0.657 0.000 1.110 144 M CB -0.101 31.849 32.600 -1.084 0.000 1.374 144 M HN -0.037 nan 8.290 nan 0.000 0.411 145 F N 0.107 119.670 119.950 -0.646 0.000 2.171 145 F HA -0.190 4.339 4.527 0.004 0.000 0.300 145 F C 1.743 177.439 175.800 -0.172 0.000 1.090 145 F CA 1.609 59.348 58.000 -0.435 0.000 1.293 145 F CB -0.277 38.463 39.000 -0.433 0.000 1.013 145 F HN -0.088 nan 8.300 nan 0.000 0.486 146 V N 0.409 120.325 119.914 0.002 0.000 2.358 146 V HA -0.287 3.835 4.120 0.003 0.000 0.246 146 V C 2.735 178.698 176.094 -0.219 0.000 1.047 146 V CA 1.713 63.983 62.300 -0.051 0.000 1.035 146 V CB -1.558 30.293 31.823 0.046 0.000 0.658 146 V HN 0.464 nan 8.190 nan 0.000 0.452 147 A N -0.160 122.517 122.820 -0.238 0.000 1.902 147 A HA -0.262 4.060 4.320 0.003 0.000 0.217 147 A C 2.007 179.386 177.584 -0.342 0.000 1.181 147 A CA 2.053 53.933 52.037 -0.262 0.000 0.623 147 A CB -0.623 18.230 19.000 -0.244 0.000 0.818 147 A HN 0.527 nan 8.150 nan 0.000 0.443 148 D N -0.715 119.432 120.400 -0.421 0.000 2.178 148 D HA -0.075 4.567 4.640 0.003 0.000 0.202 148 D C 1.989 177.847 176.300 -0.737 0.000 0.974 148 D CA 1.672 55.389 54.000 -0.471 0.000 0.841 148 D CB -0.444 40.101 40.800 -0.426 0.000 0.953 148 D HN 0.417 nan 8.370 nan 0.000 0.478 149 T N 1.277 115.288 114.554 -0.905 0.000 2.674 149 T HA -0.141 4.211 4.350 0.003 0.000 0.265 149 T C 1.949 176.229 174.700 -0.700 0.000 1.039 149 T CA 0.564 61.941 62.100 -1.205 0.000 1.150 149 T CB -0.379 68.081 68.868 -0.681 0.000 0.864 149 T HN 0.050 nan 8.240 nan 0.000 0.427 150 L N 0.946 121.914 121.223 -0.426 0.000 2.043 150 L HA -0.005 4.337 4.340 0.003 0.000 0.212 150 L C 2.033 178.736 176.870 -0.278 0.000 1.075 150 L CA 1.727 56.396 54.840 -0.286 0.000 0.752 150 L CB -0.637 41.291 42.059 -0.219 0.000 0.891 150 L HN 0.257 nan 8.230 nan 0.000 0.432 151 L N -0.553 120.483 121.223 -0.311 0.000 2.418 151 L HA 0.198 4.540 4.340 0.003 0.000 0.218 151 L C 1.354 178.059 176.870 -0.275 0.000 1.125 151 L CA 0.512 55.204 54.840 -0.247 0.000 0.835 151 L CB -0.688 41.234 42.059 -0.229 0.000 0.953 151 L HN 0.548 nan 8.230 nan 0.000 0.454 152 G N 1.167 109.737 108.800 -0.383 0.000 2.256 152 G HA2 -0.293 3.669 3.960 0.003 0.000 0.272 152 G HA3 -0.293 3.669 3.960 0.003 0.000 0.272 152 G C -0.065 174.740 174.900 -0.159 0.000 1.076 152 G CA -0.003 44.904 45.100 -0.322 0.000 0.882 152 G HN 0.347 nan 8.290 nan 0.000 0.497 153 N N 0.369 118.969 118.700 -0.166 0.000 2.405 153 N HA 0.374 5.116 4.740 0.003 0.000 0.260 153 N C 1.217 176.745 175.510 0.031 0.000 1.152 153 N CA -0.740 52.223 53.050 -0.146 0.000 0.948 153 N CB -0.046 38.313 38.487 -0.214 0.000 1.111 153 N HN 0.483 nan 8.380 nan 0.000 0.485 154 F N 0.825 120.788 119.950 0.022 0.000 2.732 154 F HA 0.423 4.952 4.527 0.003 0.000 0.303 154 F C 0.256 176.077 175.800 0.034 0.000 1.110 154 F CA -0.635 57.390 58.000 0.042 0.000 1.355 154 F CB 0.289 39.315 39.000 0.042 0.000 1.081 154 F HN 0.222 nan 8.300 nan 0.000 0.565 155 D N 0.922 121.200 120.400 -0.203 0.000 3.100 155 D HA 0.118 4.759 4.640 0.003 0.000 0.350 155 D C -0.322 175.899 176.300 -0.130 0.000 1.310 155 D CA -0.196 53.756 54.000 -0.080 0.000 0.741 155 D CB 0.079 40.817 40.800 -0.105 0.000 1.248 155 D HN 0.057 nan 8.370 nan 0.000 0.527 156 R N 1.635 122.076 120.500 -0.097 0.000 3.710 156 R HA 0.114 4.456 4.340 0.003 0.000 0.201 156 R C 0.468 176.808 176.300 0.067 0.000 1.641 156 R CA -0.281 55.756 56.100 -0.105 0.000 1.390 156 R CB -0.846 29.359 30.300 -0.159 0.000 1.341 156 R HN 0.355 nan 8.270 nan 0.000 0.728 157 H N -0.211 118.928 119.070 0.115 0.000 2.548 157 H HA 0.160 4.718 4.556 0.003 0.000 0.366 157 H C -0.231 175.233 175.328 0.227 0.000 1.433 157 H CA -0.662 55.483 56.048 0.163 0.000 1.443 157 H CB 0.802 30.627 29.762 0.105 0.000 1.594 157 H HN 0.220 nan 8.280 nan 0.000 0.608 158 N N 0.062 119.039 118.700 0.462 0.000 2.512 158 N HA -0.049 4.693 4.740 0.003 0.000 0.183 158 N C 1.779 177.370 175.510 0.135 0.000 1.073 158 N CA 0.951 54.167 53.050 0.277 0.000 0.911 158 N CB -0.317 38.336 38.487 0.276 0.000 0.964 158 N HN 0.790 nan 8.380 nan 0.000 0.447 159 G N -0.226 108.834 108.800 0.433 0.000 2.939 159 G HA2 -0.065 3.897 3.960 0.003 0.000 0.210 159 G HA3 -0.065 3.897 3.960 0.003 0.000 0.210 159 G C 1.015 176.024 174.900 0.182 0.000 1.160 159 G CA -0.094 45.197 45.100 0.318 0.000 0.770 159 G HN 0.176 nan 8.290 nan 0.000 0.543 160 N N 0.676 119.315 118.700 -0.102 0.000 2.251 160 N HA 0.181 4.923 4.740 0.003 0.000 0.217 160 N C -0.446 174.784 175.510 -0.467 0.000 1.124 160 N CA -0.245 52.590 53.050 -0.359 0.000 0.843 160 N CB 0.310 38.481 38.487 -0.526 0.000 1.024 160 N HN 0.691 nan 8.380 nan 0.000 0.501 161 W N -1.672 119.456 121.300 -0.288 0.000 2.989 161 W HA 0.666 5.327 4.660 0.003 0.000 0.344 161 W C -0.222 176.394 176.519 0.162 0.000 1.233 161 W CA -0.851 56.396 57.345 -0.163 0.000 1.187 161 W CB 0.242 29.647 29.460 -0.091 0.000 1.443 161 W HN -0.073 nan 8.180 nan 0.000 0.573 162 G N 0.253 109.183 108.800 0.218 0.000 2.512 162 G HA2 0.491 4.453 3.960 0.003 0.000 0.181 162 G HA3 0.491 4.453 3.960 0.003 0.000 0.181 162 G C -2.430 172.187 174.900 -0.471 0.000 1.173 162 G CA -0.830 44.109 45.100 -0.268 0.000 0.988 162 G HN 0.483 nan 8.290 nan 0.000 0.485 163 F N -0.121 119.966 119.950 0.228 0.000 2.603 163 F HA 0.787 5.316 4.527 0.003 0.000 0.317 163 F C -0.016 175.817 175.800 0.054 0.000 1.066 163 F CA -0.865 57.228 58.000 0.156 0.000 0.941 163 F CB 2.157 41.345 39.000 0.314 0.000 1.291 163 F HN 0.261 nan 8.300 nan 0.000 0.472 164 L N 2.433 123.745 121.223 0.149 0.000 2.296 164 L HA 0.573 4.915 4.340 0.003 0.000 0.286 164 L C -0.231 176.621 176.870 -0.031 0.000 1.023 164 L CA -0.654 54.194 54.840 0.014 0.000 0.812 164 L CB 1.678 43.594 42.059 -0.239 0.000 1.223 164 L HN 0.551 nan 8.230 nan 0.000 0.421 165 R N 2.686 123.133 120.500 -0.087 0.000 2.445 165 R HA 0.601 4.943 4.340 0.003 0.000 0.308 165 R C -0.497 175.715 176.300 -0.147 0.000 0.961 165 R CA -0.642 55.177 56.100 -0.467 0.000 0.862 165 R CB 1.806 31.716 30.300 -0.649 0.000 1.144 165 R HN 0.736 nan 8.270 nan 0.000 0.447 166 A N 2.997 125.684 122.820 -0.222 0.000 2.545 166 A HA -0.017 4.305 4.320 0.003 0.000 0.253 166 A C 1.376 178.798 177.584 -0.271 0.000 1.074 166 A CA 0.592 52.462 52.037 -0.278 0.000 0.760 166 A CB 0.462 19.325 19.000 -0.227 0.000 1.005 166 A HN 0.957 nan 8.150 nan 0.000 0.506 167 S N 2.296 117.826 115.700 -0.283 0.000 2.370 167 S HA -0.168 4.304 4.470 0.003 0.000 0.226 167 S C 1.413 175.914 174.600 -0.165 0.000 1.033 167 S CA 1.896 59.983 58.200 -0.189 0.000 1.011 167 S CB -0.241 62.854 63.200 -0.174 0.000 0.852 167 S HN 0.814 nan 8.310 nan 0.000 0.457 168 N N 0.665 119.251 118.700 -0.189 0.000 2.328 168 N HA 0.285 5.027 4.740 0.003 0.000 0.247 168 N C -0.970 174.466 175.510 -0.123 0.000 1.165 168 N CA 0.069 53.036 53.050 -0.139 0.000 0.873 168 N CB 0.776 39.182 38.487 -0.134 0.000 1.125 168 N HN 0.345 nan 8.380 nan 0.000 0.513 169 S N -0.181 115.437 115.700 -0.137 0.000 2.567 169 S HA 0.191 4.663 4.470 0.003 0.000 0.270 169 S C -0.799 173.731 174.600 -0.115 0.000 1.152 169 S CA -0.646 57.492 58.200 -0.103 0.000 0.835 169 S CB 0.592 63.735 63.200 -0.094 0.000 1.115 169 S HN 0.149 nan 8.310 nan 0.000 0.459 170 K N 2.003 122.375 120.400 -0.047 0.000 2.968 170 K HA 0.258 4.580 4.320 0.003 0.000 0.249 170 K C -0.120 176.512 176.600 0.054 0.000 1.062 170 K CA -0.083 56.211 56.287 0.012 0.000 1.215 170 K CB -0.404 32.155 32.500 0.098 0.000 1.097 170 K HN 0.441 nan 8.250 nan 0.000 0.462 171 E N 1.073 121.214 120.200 -0.098 0.000 2.197 171 E HA 0.257 4.609 4.350 0.003 0.000 0.281 171 E C -1.158 175.343 176.600 -0.164 0.000 0.995 171 E CA -0.708 55.692 56.400 0.000 0.000 0.808 171 E CB 0.775 30.495 29.700 0.032 0.000 1.093 171 E HN 0.192 nan 8.360 nan 0.000 0.394 172 Y N 1.393 121.690 120.300 -0.005 0.000 2.446 172 Y HA 0.327 4.879 4.550 0.003 0.000 0.345 172 Y C 0.524 176.446 175.900 0.037 0.000 0.984 172 Y CA -0.697 57.386 58.100 -0.029 0.000 1.058 172 Y CB 1.940 40.307 38.460 -0.155 0.000 1.220 172 Y HN 0.309 nan 8.280 nan 0.000 0.455 173 Q N 1.807 121.700 119.800 0.155 0.000 2.484 173 Q HA 0.564 4.906 4.340 0.003 0.000 0.285 173 Q C -1.225 174.850 176.000 0.125 0.000 1.097 173 Q CA -1.134 54.715 55.803 0.075 0.000 0.802 173 Q CB 3.050 31.725 28.738 -0.104 0.000 1.444 173 Q HN 0.583 nan 8.270 nan 0.000 0.429 174 I N 1.587 122.156 120.570 -0.002 0.000 2.496 174 I HA 0.218 4.390 4.170 0.003 0.000 0.285 174 I C 0.244 176.187 176.117 -0.291 0.000 1.080 174 I CA -0.246 60.937 61.300 -0.196 0.000 1.404 174 I CB 0.966 38.658 38.000 -0.514 0.000 1.403 174 I HN 0.586 nan 8.210 nan 0.000 0.539 175 A N 8.478 131.126 122.820 -0.288 0.000 2.407 175 A HA 0.445 4.767 4.320 0.003 0.000 0.248 175 A C -2.288 175.084 177.584 -0.353 0.000 1.082 175 A CA -1.192 50.631 52.037 -0.356 0.000 0.785 175 A CB -0.408 18.480 19.000 -0.186 0.000 1.020 175 A HN 0.429 nan 8.150 nan 0.000 0.489 176 P HA 0.094 nan 4.420 nan 0.000 0.268 176 P C -0.245 177.071 177.300 0.026 0.000 1.208 176 P CA 0.129 63.061 63.100 -0.279 0.000 0.777 176 P CB 0.242 31.707 31.700 -0.391 0.000 0.875 177 I N 2.885 123.529 120.570 0.123 0.000 2.710 177 I HA 0.040 4.212 4.170 0.003 0.000 0.286 177 I C 0.556 176.821 176.117 0.247 0.000 1.181 177 I CA 0.810 62.199 61.300 0.148 0.000 1.430 177 I CB -0.412 37.599 38.000 0.019 0.000 1.367 177 I HN 0.359 nan 8.210 nan 0.000 0.577 178 F N 3.002 123.012 119.950 0.100 0.000 2.715 178 F HA 0.474 5.003 4.527 0.003 0.000 0.318 178 F C -0.329 175.500 175.800 0.049 0.000 1.141 178 F CA -1.469 56.602 58.000 0.118 0.000 0.950 178 F CB 0.783 39.940 39.000 0.261 0.000 1.374 178 F HN 0.371 nan 8.300 nan 0.000 0.477 179 D N 0.679 121.186 120.400 0.178 0.000 2.746 179 D HA -0.179 4.463 4.640 0.003 0.000 0.241 179 D C -0.072 176.160 176.300 -0.114 0.000 1.140 179 D CA 0.570 54.582 54.000 0.020 0.000 0.707 179 D CB -1.070 39.714 40.800 -0.027 0.000 1.034 179 D HN 0.762 nan 8.370 nan 0.000 0.423 180 C N -0.043 119.214 119.300 -0.072 0.000 2.435 180 C HA 0.299 4.761 4.460 0.003 0.000 0.326 180 C C 2.334 177.269 174.990 -0.091 0.000 1.328 180 C CA 0.022 58.971 59.018 -0.114 0.000 1.741 180 C CB -0.520 27.164 27.740 -0.093 0.000 1.998 180 C HN 0.608 nan 8.230 nan 0.000 0.585 181 G N 0.415 109.171 108.800 -0.074 0.000 2.509 181 G HA2 -0.106 3.856 3.960 0.003 0.000 0.218 181 G HA3 -0.106 3.856 3.960 0.003 0.000 0.218 181 G C 1.327 176.163 174.900 -0.107 0.000 1.124 181 G CA 0.586 45.662 45.100 -0.041 0.000 0.776 181 G HN 0.543 nan 8.290 nan 0.000 0.547 182 S N -0.165 115.361 115.700 -0.291 0.000 2.677 182 S HA 0.298 4.769 4.470 0.003 0.000 0.246 182 S C 0.125 174.373 174.600 -0.587 0.000 1.005 182 S CA -0.573 57.208 58.200 -0.697 0.000 1.062 182 S CB -0.283 62.238 63.200 -1.130 0.000 0.778 182 S HN 0.332 nan 8.310 nan 0.000 0.461 183 C N 0.446 119.607 119.300 -0.232 0.000 2.595 183 C HA 0.539 5.001 4.460 0.003 0.000 0.338 183 C C 0.842 175.820 174.990 -0.021 0.000 1.219 183 C CA -1.071 57.856 59.018 -0.152 0.000 1.811 183 C CB 0.515 28.172 27.740 -0.138 0.000 2.313 183 C HN 0.667 nan 8.230 nan 0.000 0.499 184 L N 1.067 122.254 121.223 -0.061 0.000 3.634 184 L HA -0.230 4.112 4.340 0.003 0.000 0.423 184 L C -0.575 176.551 176.870 0.426 0.000 1.253 184 L CA 0.222 55.153 54.840 0.151 0.000 0.885 184 L CB -2.228 39.944 42.059 0.190 0.000 1.789 184 L HN 0.993 nan 8.230 nan 0.000 0.904 185 Y N -3.318 117.179 120.300 0.330 0.000 3.027 185 Y HA -0.202 4.350 4.550 0.003 0.000 0.195 185 Y C -0.488 175.597 175.900 0.308 0.000 1.381 185 Y CA 0.159 58.480 58.100 0.367 0.000 1.015 185 Y CB -1.610 37.132 38.460 0.470 0.000 1.329 185 Y HN 0.314 nan 8.280 nan 0.000 0.462 186 P HA -0.220 nan 4.420 nan 0.000 0.219 186 P C 0.839 178.270 177.300 0.218 0.000 1.146 186 P CA 1.715 64.997 63.100 0.304 0.000 0.808 186 P CB 0.261 32.130 31.700 0.282 0.000 0.779 187 Q N -0.601 119.321 119.800 0.202 0.000 2.451 187 Q HA 0.198 4.540 4.340 0.003 0.000 0.206 187 Q C 0.876 176.892 176.000 0.027 0.000 0.947 187 Q CA -0.098 55.763 55.803 0.097 0.000 0.937 187 Q CB -0.032 28.743 28.738 0.063 0.000 1.025 187 Q HN 0.142 nan 8.270 nan 0.000 0.511 188 A N 3.049 125.884 122.820 0.025 0.000 2.544 188 A HA 0.128 4.450 4.320 0.003 0.000 0.301 188 A C -0.352 177.043 177.584 -0.315 0.000 1.368 188 A CA -0.584 51.341 52.037 -0.187 0.000 1.045 188 A CB -0.463 18.304 19.000 -0.389 0.000 1.129 188 A HN 0.246 nan 8.150 nan 0.000 0.540 189 D N 1.252 121.509 120.400 -0.239 0.000 2.433 189 D HA 0.158 4.800 4.640 0.003 0.000 0.255 189 D C 0.322 176.460 176.300 -0.270 0.000 1.226 189 D CA -0.530 53.323 54.000 -0.245 0.000 1.015 189 D CB 0.483 41.200 40.800 -0.139 0.000 1.091 189 D HN 0.255 nan 8.370 nan 0.000 0.527 190 D N -0.589 119.685 120.400 -0.210 0.000 2.158 190 D HA -0.136 4.506 4.640 0.003 0.000 0.197 190 D C 2.074 178.300 176.300 -0.123 0.000 0.995 190 D CA 0.912 54.818 54.000 -0.156 0.000 0.846 190 D CB -0.246 40.496 40.800 -0.096 0.000 0.941 190 D HN 0.247 nan 8.370 nan 0.000 0.456 191 V N 0.557 120.409 119.914 -0.104 0.000 2.307 191 V HA -0.196 3.926 4.120 0.003 0.000 0.245 191 V C 2.657 178.700 176.094 -0.086 0.000 1.045 191 V CA 1.043 63.299 62.300 -0.074 0.000 1.024 191 V CB -0.478 31.312 31.823 -0.054 0.000 0.651 191 V HN 0.065 nan 8.190 nan 0.000 0.449 192 V N -1.078 118.760 119.914 -0.126 0.000 2.427 192 V HA -0.263 3.859 4.120 0.003 0.000 0.248 192 V C 2.540 178.512 176.094 -0.203 0.000 1.051 192 V CA 1.981 64.199 62.300 -0.137 0.000 1.048 192 V CB -0.877 30.855 31.823 -0.153 0.000 0.666 192 V HN 0.627 nan 8.190 nan 0.000 0.456 193 C N -0.384 118.712 119.300 -0.339 0.000 2.413 193 C HA -0.190 4.272 4.460 0.003 0.000 0.276 193 C C 2.897 177.868 174.990 -0.033 0.000 1.248 193 C CA 1.529 60.324 59.018 -0.372 0.000 1.742 193 C CB -0.828 26.701 27.740 -0.351 0.000 2.017 193 C HN 0.607 nan 8.230 nan 0.000 0.481 194 Q N 1.529 121.305 119.800 -0.040 0.000 2.123 194 Q HA -0.126 4.216 4.340 0.003 0.000 0.199 194 Q C 2.179 178.190 176.000 0.018 0.000 0.966 194 Q CA 1.698 57.505 55.803 0.007 0.000 0.845 194 Q CB -0.481 28.253 28.738 -0.007 0.000 0.907 194 Q HN 0.679 nan 8.270 nan 0.000 0.439 195 K N -0.858 119.544 120.400 0.004 0.000 2.097 195 K HA -0.096 4.226 4.320 0.003 0.000 0.206 195 K C 1.600 178.225 176.600 0.041 0.000 1.049 195 K CA 1.475 57.773 56.287 0.018 0.000 0.933 195 K CB 0.060 32.566 32.500 0.010 0.000 0.717 195 K HN 0.169 nan 8.250 nan 0.000 0.442 196 V N 1.441 121.396 119.914 0.068 0.000 2.488 196 V HA -0.151 3.971 4.120 0.003 0.000 0.246 196 V C 2.154 178.300 176.094 0.086 0.000 1.046 196 V CA 1.160 63.521 62.300 0.102 0.000 1.053 196 V CB -0.253 31.698 31.823 0.213 0.000 0.679 196 V HN 0.292 nan 8.190 nan 0.000 0.458 197 L N 0.937 122.223 121.223 0.105 0.000 2.376 197 L HA -0.066 4.276 4.340 0.003 0.000 0.219 197 L C 2.229 179.124 176.870 0.042 0.000 1.133 197 L CA 1.508 56.392 54.840 0.074 0.000 0.816 197 L CB -0.383 41.731 42.059 0.092 0.000 0.933 197 L HN 0.542 nan 8.230 nan 0.000 0.449 198 S N -2.646 113.076 115.700 0.037 0.000 2.523 198 S HA 0.093 4.565 4.470 0.003 0.000 0.217 198 S C 0.608 175.220 174.600 0.021 0.000 0.996 198 S CA -0.489 57.726 58.200 0.025 0.000 0.921 198 S CB 0.102 63.315 63.200 0.021 0.000 0.829 198 S HN 0.306 nan 8.310 nan 0.000 0.495 199 N N 0.747 119.463 118.700 0.025 0.000 2.519 199 N HA 0.322 5.064 4.740 0.003 0.000 0.286 199 N C -0.019 175.503 175.510 0.020 0.000 1.079 199 N CA -0.377 52.686 53.050 0.022 0.000 0.878 199 N CB 1.672 40.174 38.487 0.026 0.000 1.375 199 N HN 0.129 nan 8.380 nan 0.000 0.514 200 I N 2.998 123.576 120.570 0.014 0.000 2.454 200 I HA -0.118 4.054 4.170 0.003 0.000 0.254 200 I C 1.107 177.232 176.117 0.015 0.000 1.156 200 I CA 1.443 62.750 61.300 0.011 0.000 1.433 200 I CB 0.151 38.157 38.000 0.010 0.000 1.082 200 I HN 0.487 nan 8.210 nan 0.000 0.432 201 D N 0.329 120.739 120.400 0.017 0.000 2.149 201 D HA -0.121 4.521 4.640 0.003 0.000 0.201 201 D C 2.086 178.399 176.300 0.022 0.000 0.972 201 D CA 0.829 54.841 54.000 0.020 0.000 0.835 201 D CB -0.124 40.689 40.800 0.021 0.000 0.966 201 D HN 0.355 nan 8.370 nan 0.000 0.476 202 E N 0.278 120.495 120.200 0.029 0.000 2.106 202 E HA -0.122 4.230 4.350 0.003 0.000 0.192 202 E C 2.132 178.739 176.600 0.012 0.000 0.984 202 E CA 0.264 56.689 56.400 0.041 0.000 0.806 202 E CB -0.217 29.516 29.700 0.056 0.000 0.750 202 E HN 0.245 nan 8.360 nan 0.000 0.458 203 L N 1.605 122.827 121.223 -0.001 0.000 1.988 203 L HA -0.123 4.219 4.340 0.003 0.000 0.207 203 L C 1.535 178.367 176.870 -0.064 0.000 1.071 203 L CA 1.944 56.760 54.840 -0.040 0.000 0.744 203 L CB -0.886 41.151 42.059 -0.036 0.000 0.893 203 L HN -0.010 nan 8.230 nan 0.000 0.433 204 N N -0.347 118.344 118.700 -0.015 0.000 2.223 204 N HA -0.151 4.591 4.740 0.003 0.000 0.185 204 N C 1.852 177.367 175.510 0.007 0.000 1.016 204 N CA 1.034 54.112 53.050 0.047 0.000 0.863 204 N CB -0.264 38.316 38.487 0.155 0.000 0.983 204 N HN 0.567 nan 8.380 nan 0.000 0.429 205 A N 1.434 124.211 122.820 -0.072 0.000 1.908 205 A HA -0.117 4.205 4.320 0.003 0.000 0.218 205 A C 1.944 179.190 177.584 -0.563 0.000 1.181 205 A CA 1.292 53.188 52.037 -0.235 0.000 0.627 205 A CB -0.330 18.566 19.000 -0.173 0.000 0.818 205 A HN 0.226 nan 8.150 nan 0.000 0.445 206 R N -0.823 119.439 120.500 -0.396 0.000 2.328 206 R HA 0.163 4.505 4.340 0.003 0.000 0.206 206 R C 0.742 176.978 176.300 -0.106 0.000 0.990 206 R CA 0.130 56.064 56.100 -0.276 0.000 1.085 206 R CB 0.045 30.340 30.300 -0.009 0.000 0.998 206 R HN 0.462 nan 8.270 nan 0.000 0.484 207 I N -2.072 118.361 120.570 -0.229 0.000 3.570 207 I HA -0.012 4.160 4.170 0.003 0.000 0.270 207 I C 1.100 177.000 176.117 -0.361 0.000 1.162 207 I CA 0.909 62.008 61.300 -0.335 0.000 1.413 207 I CB -0.627 37.009 38.000 -0.606 0.000 1.437 207 I HN 0.045 nan 8.210 nan 0.000 0.457 208 Y N 1.406 121.643 120.300 -0.106 0.000 2.476 208 Y HA 0.119 4.671 4.550 0.003 0.000 0.283 208 Y C 2.177 178.067 175.900 -0.016 0.000 1.109 208 Y CA 0.540 58.592 58.100 -0.079 0.000 1.246 208 Y CB -0.253 38.106 38.460 -0.169 0.000 1.068 208 Y HN 0.198 nan 8.280 nan 0.000 0.552 209 N N -0.309 118.403 118.700 0.020 0.000 2.439 209 N HA 0.102 4.844 4.740 0.003 0.000 0.176 209 N C -0.305 175.306 175.510 0.168 0.000 1.029 209 N CA 0.733 53.821 53.050 0.062 0.000 0.886 209 N CB 0.339 38.840 38.487 0.023 0.000 1.057 209 N HN 0.334 nan 8.380 nan 0.000 0.437 210 F N -1.891 118.143 119.950 0.140 0.000 2.770 210 F HA 0.567 5.096 4.527 0.003 0.000 0.313 210 F C -3.054 172.848 175.800 0.171 0.000 1.154 210 F CA -2.249 55.830 58.000 0.130 0.000 0.923 210 F CB 0.797 39.844 39.000 0.078 0.000 1.301 210 F HN -0.281 nan 8.300 nan 0.000 0.449 211 P HA 0.122 nan 4.420 nan 0.000 0.269 211 P C -1.497 176.010 177.300 0.346 0.000 1.209 211 P CA 0.121 63.448 63.100 0.379 0.000 0.776 211 P CB 1.067 32.944 31.700 0.295 0.000 0.876 212 Q N 0.167 120.106 119.800 0.232 0.000 2.297 212 Q HA 0.387 4.729 4.340 0.003 0.000 0.268 212 Q C 0.080 175.993 176.000 -0.145 0.000 1.045 212 Q CA -0.901 54.908 55.803 0.010 0.000 0.861 212 Q CB 1.718 30.483 28.738 0.046 0.000 1.344 212 Q HN 0.396 nan 8.270 nan 0.000 0.452 213 S N 0.729 116.081 115.700 -0.580 0.000 2.568 213 S HA 0.061 4.532 4.470 0.003 0.000 0.282 213 S C 0.893 175.439 174.600 -0.090 0.000 1.338 213 S CA -0.317 57.642 58.200 -0.401 0.000 1.045 213 S CB 0.285 63.202 63.200 -0.471 0.000 0.873 213 S HN 0.711 nan 8.310 nan 0.000 0.516 214 I N 4.029 124.607 120.570 0.013 0.000 3.111 214 I HA 0.096 4.268 4.170 0.003 0.000 0.272 214 I C 0.091 176.249 176.117 0.067 0.000 1.268 214 I CA 0.316 61.661 61.300 0.075 0.000 1.467 214 I CB -0.018 38.063 38.000 0.134 0.000 1.087 214 I HN 0.581 nan 8.210 nan 0.000 0.467 215 L N 2.109 123.359 121.223 0.045 0.000 2.461 215 L HA 0.065 4.407 4.340 0.003 0.000 0.272 215 L C 0.124 177.002 176.870 0.013 0.000 1.197 215 L CA 0.627 55.498 54.840 0.050 0.000 0.836 215 L CB 0.263 42.347 42.059 0.043 0.000 1.105 215 L HN 0.026 nan 8.230 nan 0.000 0.477 216 K N 1.177 121.595 120.400 0.030 0.000 2.316 216 K HA 0.312 4.633 4.320 0.003 0.000 0.251 216 K C -0.959 175.660 176.600 0.032 0.000 0.934 216 K CA -0.962 55.343 56.287 0.030 0.000 0.802 216 K CB 1.832 34.359 32.500 0.044 0.000 1.171 216 K HN 0.591 nan 8.250 nan 0.000 0.426 217 D N 0.054 120.478 120.400 0.041 0.000 2.414 217 D HA -0.003 4.639 4.640 0.003 0.000 0.259 217 D C 0.188 176.519 176.300 0.051 0.000 1.269 217 D CA -0.150 53.885 54.000 0.058 0.000 1.028 217 D CB 0.466 41.313 40.800 0.078 0.000 1.093 217 D HN 0.312 nan 8.370 nan 0.000 0.545 218 D N -1.511 118.920 120.400 0.053 0.000 2.363 218 D HA -0.027 4.615 4.640 0.003 0.000 0.226 218 D C 0.189 176.510 176.300 0.034 0.000 1.020 218 D CA 0.322 54.346 54.000 0.040 0.000 0.892 218 D CB -0.230 40.593 40.800 0.038 0.000 0.900 218 D HN 0.277 nan 8.370 nan 0.000 0.531 219 N N 0.721 119.444 118.700 0.039 0.000 2.251 219 N HA -0.020 4.721 4.740 0.003 0.000 0.217 219 N C -0.184 175.346 175.510 0.034 0.000 1.124 219 N CA 0.027 53.098 53.050 0.034 0.000 0.843 219 N CB 0.773 39.282 38.487 0.037 0.000 1.024 219 N HN -0.039 nan 8.380 nan 0.000 0.501 220 D N 0.403 120.824 120.400 0.034 0.000 3.012 220 D HA -0.204 4.438 4.640 0.003 0.000 0.222 220 D C -0.099 176.222 176.300 0.036 0.000 1.167 220 D CA 1.042 55.062 54.000 0.034 0.000 0.854 220 D CB -0.718 40.099 40.800 0.028 0.000 1.107 220 D HN 0.332 nan 8.370 nan 0.000 0.421 221 K N 0.743 121.168 120.400 0.041 0.000 2.156 221 K HA 0.310 4.632 4.320 0.003 0.000 0.271 221 K C -0.062 176.563 176.600 0.042 0.000 0.995 221 K CA -0.718 55.596 56.287 0.044 0.000 0.890 221 K CB 0.731 33.262 32.500 0.052 0.000 1.073 221 K HN -0.066 nan 8.250 nan 0.000 0.454 222 K N 3.293 123.716 120.400 0.039 0.000 2.436 222 K HA 0.042 4.364 4.320 0.003 0.000 0.275 222 K C -0.110 176.498 176.600 0.013 0.000 0.999 222 K CA 0.164 56.465 56.287 0.023 0.000 0.980 222 K CB 0.397 32.914 32.500 0.028 0.000 0.919 222 K HN 0.516 nan 8.250 nan 0.000 0.484 223 I N 3.301 123.850 120.570 -0.034 0.000 2.379 223 I HA -0.057 4.115 4.170 0.003 0.000 0.290 223 I C 0.783 176.853 176.117 -0.079 0.000 1.063 223 I CA -0.140 61.133 61.300 -0.045 0.000 1.351 223 I CB 0.299 38.208 38.000 -0.151 0.000 1.410 223 I HN 0.537 nan 8.210 nan 0.000 0.505 224 N N 5.857 124.591 118.700 0.057 0.000 2.442 224 N HA -0.015 4.727 4.740 0.003 0.000 0.265 224 N C 0.631 176.256 175.510 0.192 0.000 1.138 224 N CA 0.093 53.209 53.050 0.109 0.000 0.956 224 N CB 0.735 39.341 38.487 0.198 0.000 1.067 224 N HN 0.391 nan 8.380 nan 0.000 0.474 225 Y N 3.654 124.086 120.300 0.220 0.000 2.070 225 Y HA -0.280 4.272 4.550 0.003 0.000 0.280 225 Y C 2.044 178.110 175.900 0.275 0.000 1.148 225 Y CA 1.723 59.952 58.100 0.216 0.000 1.125 225 Y CB -0.912 37.589 38.460 0.068 0.000 0.975 225 Y HN 0.692 nan 8.280 nan 0.000 0.492 226 Y N 1.179 121.670 120.300 0.318 0.000 2.097 226 Y HA -0.274 4.278 4.550 0.004 0.000 0.282 226 Y C 2.117 178.163 175.900 0.243 0.000 1.152 226 Y CA 2.040 60.290 58.100 0.251 0.000 1.136 226 Y CB -0.477 38.136 38.460 0.256 0.000 0.975 226 Y HN 0.125 nan 8.280 nan 0.000 0.498 227 D N -0.373 120.224 120.400 0.329 0.000 2.144 227 D HA -0.219 4.423 4.640 0.003 0.000 0.199 227 D C 1.974 178.346 176.300 0.120 0.000 0.984 227 D CA 1.561 55.677 54.000 0.194 0.000 0.834 227 D CB -0.791 40.158 40.800 0.248 0.000 0.955 227 D HN 0.455 nan 8.370 nan 0.000 0.465 228 F N 0.772 120.778 119.950 0.092 0.000 2.163 228 F HA -0.080 4.449 4.527 0.003 0.000 0.297 228 F C 2.004 177.835 175.800 0.052 0.000 1.094 228 F CA 0.604 58.658 58.000 0.089 0.000 1.290 228 F CB -0.075 39.028 39.000 0.171 0.000 1.017 228 F HN -0.157 nan 8.300 nan 0.000 0.483 229 L N 0.509 121.847 121.223 0.192 0.000 2.141 229 L HA -0.097 4.244 4.340 0.003 0.000 0.209 229 L C 2.576 179.354 176.870 -0.154 0.000 1.094 229 L CA 2.265 57.151 54.840 0.077 0.000 0.763 229 L CB -1.296 40.902 42.059 0.231 0.000 0.908 229 L HN 0.436 nan 8.230 nan 0.000 0.437 230 T N -5.023 109.381 114.554 -0.250 0.000 3.100 230 T HA -0.018 4.334 4.350 0.003 0.000 0.253 230 T C 1.435 175.994 174.700 -0.235 0.000 1.118 230 T CA 0.625 62.547 62.100 -0.297 0.000 1.058 230 T CB 0.089 68.645 68.868 -0.520 0.000 0.953 230 T HN 0.377 nan 8.240 nan 0.000 0.515 231 Q N 0.264 119.911 119.800 -0.256 0.000 2.157 231 Q HA 0.271 4.613 4.340 0.003 0.000 0.235 231 Q C 0.610 176.426 176.000 -0.306 0.000 0.803 231 Q CA -0.112 55.557 55.803 -0.223 0.000 0.967 231 Q CB 1.115 29.765 28.738 -0.147 0.000 1.150 231 Q HN 0.397 nan 8.270 nan 0.000 0.482 232 T N 0.592 114.848 114.554 -0.498 0.000 2.930 232 T HA 0.081 4.433 4.350 0.003 0.000 0.306 232 T C 0.562 175.045 174.700 -0.361 0.000 1.045 232 T CA 0.184 61.922 62.100 -0.602 0.000 1.134 232 T CB 0.318 68.558 68.868 -1.047 0.000 0.961 232 T HN 0.158 nan 8.240 nan 0.000 0.545 233 N N 3.488 122.020 118.700 -0.280 0.000 2.235 233 N HA 0.048 4.790 4.740 0.003 0.000 0.231 233 N C -0.273 175.119 175.510 -0.197 0.000 1.177 233 N CA -0.264 52.663 53.050 -0.204 0.000 0.874 233 N CB 0.159 38.562 38.487 -0.141 0.000 1.097 233 N HN 0.530 nan 8.380 nan 0.000 0.518 234 N N 2.254 120.800 118.700 -0.256 0.000 2.406 234 N HA -0.027 4.715 4.740 0.003 0.000 0.265 234 N C 1.116 176.435 175.510 -0.319 0.000 1.203 234 N CA 0.302 53.196 53.050 -0.261 0.000 0.945 234 N CB 0.859 39.157 38.487 -0.314 0.000 1.165 234 N HN 0.134 nan 8.380 nan 0.000 0.485 235 K N 3.189 123.458 120.400 -0.218 0.000 2.152 235 K HA -0.163 4.159 4.320 0.003 0.000 0.206 235 K C 0.354 176.811 176.600 -0.237 0.000 1.048 235 K CA 1.321 57.494 56.287 -0.190 0.000 0.933 235 K CB 0.247 32.678 32.500 -0.115 0.000 0.721 235 K HN 0.533 nan 8.250 nan 0.000 0.447 236 D N 0.423 120.642 120.400 -0.301 0.000 2.144 236 D HA -0.178 4.464 4.640 0.003 0.000 0.199 236 D C 1.996 177.908 176.300 -0.646 0.000 0.984 236 D CA 0.974 54.764 54.000 -0.350 0.000 0.834 236 D CB -0.468 40.193 40.800 -0.232 0.000 0.955 236 D HN 0.307 nan 8.370 nan 0.000 0.465 237 C N 0.577 119.240 119.300 -1.061 0.000 2.476 237 C HA -0.009 4.453 4.460 0.003 0.000 0.278 237 C C 2.891 177.670 174.990 -0.352 0.000 1.274 237 C CA 0.152 58.595 59.018 -0.958 0.000 1.713 237 C CB -1.181 25.867 27.740 -1.153 0.000 2.039 237 C HN 0.257 nan 8.230 nan 0.000 0.484 238 L N 0.705 121.743 121.223 -0.308 0.000 2.046 238 L HA -0.123 4.219 4.340 0.003 0.000 0.208 238 L C 2.385 179.192 176.870 -0.105 0.000 1.077 238 L CA 1.825 56.559 54.840 -0.175 0.000 0.747 238 L CB -0.898 41.052 42.059 -0.181 0.000 0.896 238 L HN 0.314 nan 8.230 nan 0.000 0.432 239 D N 0.417 120.750 120.400 -0.112 0.000 2.104 239 D HA -0.187 4.455 4.640 0.003 0.000 0.194 239 D C 2.258 178.558 176.300 0.001 0.000 0.994 239 D CA 1.641 55.612 54.000 -0.048 0.000 0.830 239 D CB -0.153 40.622 40.800 -0.042 0.000 0.959 239 D HN 0.306 nan 8.370 nan 0.000 0.452 240 A N 0.715 123.539 122.820 0.006 0.000 1.908 240 A HA -0.165 4.157 4.320 0.003 0.000 0.218 240 A C 2.390 180.024 177.584 0.084 0.000 1.181 240 A CA 1.028 53.108 52.037 0.071 0.000 0.627 240 A CB -0.901 18.189 19.000 0.151 0.000 0.818 240 A HN 0.251 nan 8.150 nan 0.000 0.445 241 L N -0.719 120.553 121.223 0.081 0.000 2.042 241 L HA -0.209 4.133 4.340 0.003 0.000 0.210 241 L C 2.567 179.555 176.870 0.197 0.000 1.076 241 L CA 1.425 56.346 54.840 0.135 0.000 0.749 241 L CB -0.340 41.785 42.059 0.109 0.000 0.893 241 L HN 0.437 nan 8.230 nan 0.000 0.432 242 L N -1.238 120.070 121.223 0.142 0.000 2.093 242 L HA -0.203 4.139 4.340 0.003 0.000 0.208 242 L C 2.754 179.717 176.870 0.154 0.000 1.085 242 L CA 0.998 55.941 54.840 0.171 0.000 0.755 242 L CB -0.488 41.605 42.059 0.057 0.000 0.904 242 L HN 0.212 nan 8.230 nan 0.000 0.435 243 R N -0.063 120.497 120.500 0.100 0.000 2.066 243 R HA -0.094 4.247 4.340 0.003 0.000 0.232 243 R C 2.173 178.512 176.300 0.066 0.000 1.131 243 R CA 1.180 57.324 56.100 0.074 0.000 0.955 243 R CB -0.045 30.289 30.300 0.056 0.000 0.851 243 R HN 0.254 nan 8.270 nan 0.000 0.432 244 I N -0.518 120.092 120.570 0.067 0.000 2.584 244 I HA -0.188 3.984 4.170 0.003 0.000 0.255 244 I C 2.044 178.160 176.117 -0.002 0.000 1.145 244 I CA 0.742 62.054 61.300 0.020 0.000 1.462 244 I CB -1.061 36.940 38.000 0.002 0.000 1.102 244 I HN 0.141 nan 8.210 nan 0.000 0.433 245 Y N 3.525 123.773 120.300 -0.085 0.000 2.040 245 Y HA -0.220 4.332 4.550 0.003 0.000 0.275 245 Y C -0.510 175.288 175.900 -0.170 0.000 1.171 245 Y CA 2.488 60.462 58.100 -0.210 0.000 1.123 245 Y CB -1.785 36.353 38.460 -0.538 0.000 0.963 245 Y HN 0.126 nan 8.280 nan 0.000 0.493 246 P HA -0.120 nan 4.420 nan 0.000 0.221 246 P C 0.848 178.074 177.300 -0.122 0.000 1.145 246 P CA 1.851 64.921 63.100 -0.049 0.000 0.795 246 P CB -0.054 31.678 31.700 0.053 0.000 0.775 247 R N -1.092 119.336 120.500 -0.120 0.000 2.297 247 R HA 0.186 4.528 4.340 0.003 0.000 0.197 247 R C 0.660 176.868 176.300 -0.154 0.000 0.943 247 R CA -0.094 55.942 56.100 -0.107 0.000 1.038 247 R CB -0.246 30.013 30.300 -0.069 0.000 0.957 247 R HN 0.221 nan 8.270 nan 0.000 0.484 248 I N 1.900 122.323 120.570 -0.246 0.000 2.505 248 I HA -0.027 4.145 4.170 0.003 0.000 0.287 248 I C -0.165 175.810 176.117 -0.237 0.000 1.104 248 I CA 0.151 61.289 61.300 -0.270 0.000 1.387 248 I CB 0.424 38.187 38.000 -0.396 0.000 1.404 248 I HN -0.077 nan 8.210 nan 0.000 0.528 249 D N 7.995 128.298 120.400 -0.161 0.000 2.446 249 D HA 0.215 4.857 4.640 0.003 0.000 0.251 249 D C 0.774 177.019 176.300 -0.091 0.000 1.137 249 D CA -0.512 53.421 54.000 -0.113 0.000 0.890 249 D CB 1.016 41.769 40.800 -0.077 0.000 1.071 249 D HN 0.318 nan 8.370 nan 0.000 0.528 250 M N 1.900 121.454 119.600 -0.077 0.000 2.213 250 M HA -0.116 4.366 4.480 0.003 0.000 0.263 250 M C 1.298 177.656 176.300 0.096 0.000 1.062 250 M CA 0.756 56.038 55.300 -0.031 0.000 1.105 250 M CB -0.748 31.873 32.600 0.035 0.000 1.385 250 M HN 0.354 nan 8.290 nan 0.000 0.417 251 N N 0.984 119.729 118.700 0.075 0.000 2.069 251 N HA -0.190 4.552 4.740 0.003 0.000 0.191 251 N C 1.720 177.271 175.510 0.068 0.000 1.031 251 N CA 1.383 54.484 53.050 0.086 0.000 0.852 251 N CB -0.405 38.101 38.487 0.031 0.000 1.018 251 N HN 0.267 nan 8.380 nan 0.000 0.423 252 K N 1.221 121.631 120.400 0.017 0.000 2.057 252 K HA 0.100 4.422 4.320 0.003 0.000 0.206 252 K C 1.999 178.593 176.600 -0.009 0.000 1.050 252 K CA 0.686 56.975 56.287 0.004 0.000 0.935 252 K CB -0.304 32.185 32.500 -0.018 0.000 0.715 252 K HN 0.146 nan 8.250 nan 0.000 0.439 253 I N -0.182 120.352 120.570 -0.060 0.000 2.226 253 I HA -0.279 3.893 4.170 0.003 0.000 0.245 253 I C 1.798 177.841 176.117 -0.122 0.000 1.100 253 I CA 1.528 62.747 61.300 -0.135 0.000 1.374 253 I CB -0.325 37.532 38.000 -0.238 0.000 1.057 253 I HN 0.317 nan 8.210 nan 0.000 0.413 254 H N -0.756 118.346 119.070 0.053 0.000 2.423 254 H HA -0.137 4.421 4.556 0.003 0.000 0.297 254 H C 2.528 177.953 175.328 0.162 0.000 1.075 254 H CA 1.584 57.733 56.048 0.169 0.000 1.342 254 H CB 0.020 29.870 29.762 0.146 0.000 1.395 254 H HN 0.206 nan 8.280 nan 0.000 0.530 255 S N 0.184 115.990 115.700 0.176 0.000 2.368 255 S HA -0.145 4.327 4.470 0.003 0.000 0.225 255 S C 2.107 176.751 174.600 0.073 0.000 1.030 255 S CA 1.135 59.400 58.200 0.108 0.000 0.999 255 S CB -0.309 62.928 63.200 0.061 0.000 0.844 255 S HN 0.355 nan 8.310 nan 0.000 0.459 256 I N 1.027 121.619 120.570 0.037 0.000 2.163 256 I HA -0.195 3.977 4.170 0.003 0.000 0.243 256 I C 2.241 178.364 176.117 0.010 0.000 1.085 256 I CA 1.477 62.779 61.300 0.003 0.000 1.347 256 I CB -0.378 37.605 38.000 -0.029 0.000 1.044 256 I HN 0.343 nan 8.210 nan 0.000 0.408 257 I N 0.463 121.022 120.570 -0.018 0.000 2.163 257 I HA -0.342 3.830 4.170 0.003 0.000 0.243 257 I C 2.123 178.226 176.117 -0.024 0.000 1.085 257 I CA 1.505 62.742 61.300 -0.106 0.000 1.347 257 I CB -0.522 37.236 38.000 -0.403 0.000 1.044 257 I HN 0.238 nan 8.210 nan 0.000 0.408 258 D N 0.710 121.176 120.400 0.110 0.000 2.149 258 D HA -0.151 4.491 4.640 0.003 0.000 0.198 258 D C 1.517 177.846 176.300 0.049 0.000 0.990 258 D CA 1.170 55.247 54.000 0.128 0.000 0.839 258 D CB -0.378 40.513 40.800 0.151 0.000 0.948 258 D HN 0.341 nan 8.370 nan 0.000 0.460 259 N N 0.082 118.803 118.700 0.035 0.000 2.314 259 N HA -0.008 4.734 4.740 0.003 0.000 0.200 259 N C -0.326 175.182 175.510 -0.004 0.000 1.135 259 N CA 0.204 53.260 53.050 0.009 0.000 0.835 259 N CB 0.591 39.085 38.487 0.011 0.000 0.989 259 N HN 0.003 nan 8.380 nan 0.000 0.478 260 T N 3.704 118.266 114.554 0.012 0.000 2.749 260 T HA 0.214 4.566 4.350 0.003 0.000 0.295 260 T C -2.293 172.367 174.700 -0.065 0.000 0.936 260 T CA -1.055 61.057 62.100 0.020 0.000 1.060 260 T CB 1.662 70.599 68.868 0.113 0.000 0.904 260 T HN 0.102 nan 8.240 nan 0.000 0.500 261 P HA 0.221 nan 4.420 nan 0.000 0.271 261 P C 0.025 177.206 177.300 -0.199 0.000 1.218 261 P CA -0.276 62.547 63.100 -0.461 0.000 0.780 261 P CB 0.259 31.392 31.700 -0.946 0.000 0.901 262 F N -3.370 116.662 119.950 0.136 0.000 2.544 262 F HA -0.205 4.324 4.527 0.003 0.000 0.389 262 F C 0.856 176.743 175.800 0.146 0.000 0.588 262 F CA 0.224 58.341 58.000 0.196 0.000 1.461 262 F CB -2.247 36.946 39.000 0.321 0.000 1.995 262 F HN 0.272 nan 8.300 nan 0.000 0.282 263 M N 1.705 121.381 119.600 0.127 0.000 2.238 263 M HA 0.336 4.818 4.480 0.003 0.000 0.347 263 M C 0.911 177.185 176.300 -0.044 0.000 1.173 263 M CA 0.316 55.516 55.300 -0.168 0.000 1.147 263 M CB 0.830 33.286 32.600 -0.240 0.000 1.547 263 M HN 0.286 nan 8.290 nan 0.000 0.455 264 S N 3.203 118.881 115.700 -0.037 0.000 2.593 264 S HA 0.144 4.616 4.470 0.003 0.000 0.269 264 S C 0.750 175.369 174.600 0.032 0.000 1.334 264 S CA -0.611 57.598 58.200 0.014 0.000 1.015 264 S CB 0.944 64.147 63.200 0.006 0.000 0.912 264 S HN 0.760 nan 8.310 nan 0.000 0.541 265 E N 0.657 120.880 120.200 0.038 0.000 2.106 265 E HA -0.084 4.268 4.350 0.003 0.000 0.192 265 E C 1.730 178.376 176.600 0.076 0.000 0.984 265 E CA 0.863 57.294 56.400 0.052 0.000 0.806 265 E CB -0.469 29.256 29.700 0.042 0.000 0.750 265 E HN 0.780 nan 8.360 nan 0.000 0.458 266 I N 0.441 121.053 120.570 0.071 0.000 2.493 266 I HA -0.208 3.964 4.170 0.003 0.000 0.254 266 I C 2.273 178.484 176.117 0.157 0.000 1.160 266 I CA 1.346 62.699 61.300 0.089 0.000 1.445 266 I CB -0.175 37.850 38.000 0.042 0.000 1.086 266 I HN 0.138 nan 8.210 nan 0.000 0.433 267 H N 0.427 119.492 119.070 -0.009 0.000 2.333 267 H HA -0.105 4.453 4.556 0.003 0.000 0.302 267 H C 2.112 177.472 175.328 0.053 0.000 1.075 267 H CA 1.139 57.180 56.048 -0.011 0.000 1.348 267 H CB 0.246 29.922 29.762 -0.144 0.000 1.393 267 H HN 0.248 nan 8.280 nan 0.000 0.509 268 K N 0.528 120.922 120.400 -0.009 0.000 2.032 268 K HA -0.200 4.122 4.320 0.003 0.000 0.209 268 K C 2.228 178.852 176.600 0.041 0.000 1.048 268 K CA 1.617 57.842 56.287 -0.102 0.000 0.927 268 K CB -0.123 32.371 32.500 -0.010 0.000 0.712 268 K HN 0.424 nan 8.250 nan 0.000 0.441 269 E N 0.438 120.747 120.200 0.180 0.000 2.058 269 E HA -0.234 4.118 4.350 0.003 0.000 0.194 269 E C 1.929 178.636 176.600 0.179 0.000 0.997 269 E CA 1.178 57.709 56.400 0.219 0.000 0.801 269 E CB -0.142 29.647 29.700 0.148 0.000 0.746 269 E HN 0.261 nan 8.360 nan 0.000 0.450 270 F N 1.301 121.273 119.950 0.035 0.000 2.095 270 F HA -0.196 4.333 4.527 0.003 0.000 0.298 270 F C 1.957 177.744 175.800 -0.022 0.000 1.104 270 F CA 1.493 59.497 58.000 0.006 0.000 1.232 270 F CB -0.241 38.779 39.000 0.034 0.000 0.987 270 F HN 0.003 nan 8.300 nan 0.000 0.475 271 L N -0.602 120.601 121.223 -0.032 0.000 2.056 271 L HA -0.245 4.097 4.340 0.003 0.000 0.207 271 L C 2.502 179.265 176.870 -0.179 0.000 1.078 271 L CA 1.774 56.501 54.840 -0.190 0.000 0.749 271 L CB -1.124 40.822 42.059 -0.189 0.000 0.901 271 L HN 0.222 nan 8.230 nan 0.000 0.433 272 H N -0.982 118.084 119.070 -0.007 0.000 2.353 272 H HA -0.174 4.384 4.556 0.003 0.000 0.298 272 H C 2.349 177.714 175.328 0.062 0.000 1.103 272 H CA 1.983 58.105 56.048 0.124 0.000 1.293 272 H CB -0.059 29.773 29.762 0.116 0.000 1.372 272 H HN 0.241 nan 8.280 nan 0.000 0.501 273 T N 0.616 115.205 114.554 0.058 0.000 2.701 273 T HA -0.139 4.213 4.350 0.003 0.000 0.263 273 T C 2.005 176.625 174.700 -0.133 0.000 1.040 273 T CA 1.241 63.315 62.100 -0.042 0.000 1.147 273 T CB -0.056 68.757 68.868 -0.092 0.000 0.865 273 T HN 0.197 nan 8.240 nan 0.000 0.426 274 M N 0.756 120.167 119.600 -0.316 0.000 2.159 274 M HA 0.089 4.571 4.480 0.003 0.000 0.263 274 M C 2.298 178.511 176.300 -0.145 0.000 1.063 274 M CA 1.154 56.256 55.300 -0.330 0.000 1.110 274 M CB -1.492 30.733 32.600 -0.626 0.000 1.374 274 M HN 0.223 nan 8.290 nan 0.000 0.411 275 L N 0.045 121.198 121.223 -0.116 0.000 2.017 275 L HA -0.253 4.089 4.340 0.003 0.000 0.208 275 L C 2.193 179.028 176.870 -0.059 0.000 1.073 275 L CA 1.187 55.967 54.840 -0.101 0.000 0.745 275 L CB -0.612 41.340 42.059 -0.179 0.000 0.894 275 L HN 0.256 nan 8.230 nan 0.000 0.432 276 D N -0.426 119.987 120.400 0.021 0.000 2.104 276 D HA -0.178 4.464 4.640 0.003 0.000 0.194 276 D C 2.188 178.484 176.300 -0.007 0.000 0.994 276 D CA 1.062 55.091 54.000 0.048 0.000 0.830 276 D CB -0.055 40.799 40.800 0.091 0.000 0.959 276 D HN 0.296 nan 8.370 nan 0.000 0.452 277 E N 0.739 120.913 120.200 -0.042 0.000 2.051 277 E HA -0.118 4.234 4.350 0.003 0.000 0.192 277 E C 2.260 178.815 176.600 -0.076 0.000 0.991 277 E CA 0.609 56.970 56.400 -0.065 0.000 0.799 277 E CB -0.224 29.414 29.700 -0.102 0.000 0.748 277 E HN 0.364 nan 8.360 nan 0.000 0.449 278 R N 0.858 121.309 120.500 -0.081 0.000 2.081 278 R HA -0.140 4.202 4.340 0.003 0.000 0.235 278 R C 2.374 178.641 176.300 -0.054 0.000 1.131 278 R CA 1.497 57.547 56.100 -0.085 0.000 0.960 278 R CB -0.250 29.996 30.300 -0.089 0.000 0.856 278 R HN -0.034 nan 8.270 nan 0.000 0.436 279 K N 1.238 121.611 120.400 -0.044 0.000 2.026 279 K HA -0.114 4.208 4.320 0.003 0.000 0.208 279 K C 2.095 178.717 176.600 0.038 0.000 1.048 279 K CA 2.216 58.494 56.287 -0.016 0.000 0.929 279 K CB -0.231 32.249 32.500 -0.034 0.000 0.713 279 K HN 0.168 nan 8.250 nan 0.000 0.439 280 S N -0.242 115.478 115.700 0.032 0.000 2.377 280 S HA -0.024 4.448 4.470 0.003 0.000 0.223 280 S C 1.894 176.541 174.600 0.078 0.000 1.030 280 S CA 0.766 59.002 58.200 0.061 0.000 0.970 280 S CB -0.240 62.988 63.200 0.047 0.000 0.830 280 S HN 0.321 nan 8.310 nan 0.000 0.473 281 K N 0.382 120.808 120.400 0.043 0.000 2.305 281 K HA 0.322 4.644 4.320 0.003 0.000 0.199 281 K C 1.546 178.242 176.600 0.161 0.000 1.047 281 K CA 0.898 57.222 56.287 0.061 0.000 0.976 281 K CB -0.052 32.390 32.500 -0.097 0.000 0.765 281 K HN 0.471 nan 8.250 nan 0.000 0.474 282 I N -0.525 120.120 120.570 0.125 0.000 3.534 282 I HA -0.071 4.101 4.170 0.003 0.000 0.251 282 I C 1.682 177.885 176.117 0.143 0.000 1.136 282 I CA -0.059 61.368 61.300 0.211 0.000 1.475 282 I CB -0.012 38.060 38.000 0.120 0.000 1.526 282 I HN -0.090 nan 8.210 nan 0.000 0.454 283 I N 1.647 122.273 120.570 0.093 0.000 2.127 283 I HA -0.283 3.889 4.170 0.003 0.000 0.241 283 I C 2.133 178.352 176.117 0.169 0.000 1.075 283 I CA 1.928 63.298 61.300 0.117 0.000 1.334 283 I CB -1.286 36.771 38.000 0.096 0.000 1.040 283 I HN 0.273 nan 8.210 nan 0.000 0.405 284 D N 0.829 121.332 120.400 0.172 0.000 2.097 284 D HA -0.122 4.520 4.640 0.003 0.000 0.195 284 D C 2.446 178.811 176.300 0.107 0.000 0.989 284 D CA 1.026 55.122 54.000 0.160 0.000 0.827 284 D CB -0.406 40.485 40.800 0.151 0.000 0.966 284 D HN 0.118 nan 8.370 nan 0.000 0.456 285 V N 1.497 121.483 119.914 0.120 0.000 2.255 285 V HA -0.278 3.844 4.120 0.003 0.000 0.247 285 V C 2.537 178.650 176.094 0.031 0.000 1.051 285 V CA 2.057 64.416 62.300 0.099 0.000 1.018 285 V CB -0.952 30.989 31.823 0.198 0.000 0.641 285 V HN 0.212 nan 8.190 nan 0.000 0.445 286 A N -0.639 122.201 122.820 0.033 0.000 1.933 286 A HA -0.287 4.035 4.320 0.003 0.000 0.218 286 A C 2.115 179.689 177.584 -0.017 0.000 1.175 286 A CA 2.280 54.308 52.037 -0.015 0.000 0.628 286 A CB -0.803 18.209 19.000 0.020 0.000 0.814 286 A HN 0.787 nan 8.150 nan 0.000 0.444 287 H N -0.336 118.677 119.070 -0.095 0.000 2.363 287 H HA -0.051 4.507 4.556 0.003 0.000 0.301 287 H C 2.113 177.319 175.328 -0.204 0.000 1.074 287 H CA 2.201 58.136 56.048 -0.187 0.000 1.354 287 H CB -0.360 29.177 29.762 -0.376 0.000 1.397 287 H HN 0.351 nan 8.280 nan 0.000 0.516 288 T N 0.632 115.072 114.554 -0.190 0.000 2.635 288 T HA -0.266 4.086 4.350 0.003 0.000 0.267 288 T C 2.023 176.603 174.700 -0.201 0.000 1.040 288 T CA 1.880 63.861 62.100 -0.198 0.000 1.156 288 T CB -0.318 68.505 68.868 -0.075 0.000 0.863 288 T HN 0.393 nan 8.240 nan 0.000 0.430 289 R N 1.156 121.568 120.500 -0.147 0.000 2.083 289 R HA -0.066 4.276 4.340 0.003 0.000 0.237 289 R C 2.579 178.776 176.300 -0.172 0.000 1.137 289 R CA 1.583 57.600 56.100 -0.138 0.000 0.951 289 R CB -0.571 29.659 30.300 -0.117 0.000 0.851 289 R HN 0.364 nan 8.270 nan 0.000 0.434 290 A N 1.413 124.109 122.820 -0.207 0.000 1.908 290 A HA -0.153 4.169 4.320 0.003 0.000 0.218 290 A C 2.097 179.537 177.584 -0.240 0.000 1.181 290 A CA 1.388 53.299 52.037 -0.211 0.000 0.627 290 A CB -0.503 18.378 19.000 -0.197 0.000 0.818 290 A HN 0.333 nan 8.150 nan 0.000 0.445 291 I N -0.135 120.227 120.570 -0.347 0.000 2.091 291 I HA -0.252 3.920 4.170 0.003 0.000 0.239 291 I C 2.415 178.424 176.117 -0.180 0.000 1.061 291 I CA 2.050 63.172 61.300 -0.295 0.000 1.317 291 I CB -1.585 36.210 38.000 -0.341 0.000 1.031 291 I HN 0.350 nan 8.210 nan 0.000 0.401 292 E N 0.716 120.820 120.200 -0.161 0.000 2.068 292 E HA -0.238 4.114 4.350 0.003 0.000 0.207 292 E C 2.267 178.805 176.600 -0.102 0.000 1.032 292 E CA 1.546 57.878 56.400 -0.114 0.000 0.839 292 E CB -0.504 29.135 29.700 -0.102 0.000 0.758 292 E HN 0.432 nan 8.360 nan 0.000 0.457 293 L N -0.142 121.014 121.223 -0.113 0.000 2.275 293 L HA -0.117 4.225 4.340 0.003 0.000 0.215 293 L C 2.423 179.238 176.870 -0.092 0.000 1.119 293 L CA 0.853 55.633 54.840 -0.100 0.000 0.790 293 L CB -0.298 41.695 42.059 -0.111 0.000 0.919 293 L HN 0.115 nan 8.230 nan 0.000 0.443 294 S N -0.277 115.363 115.700 -0.101 0.000 2.402 294 S HA -0.005 4.467 4.470 0.003 0.000 0.229 294 S C 1.150 175.710 174.600 -0.067 0.000 1.021 294 S CA 0.373 58.523 58.200 -0.085 0.000 0.974 294 S CB -0.122 63.022 63.200 -0.092 0.000 0.800 294 S HN 0.146 nan 8.310 nan 0.000 0.484 295 L N 0.000 121.182 121.223 -0.069 0.000 2.949 295 L HA 0.000 4.342 4.340 0.003 0.000 0.249 295 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 295 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502