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 3mqt_1_K DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXSE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.571 177.584 -0.021 0.000 1.274 5 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 5 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 6 N N 0.261 118.951 118.700 -0.017 0.000 2.513 6 N HA 0.478 5.218 4.740 -0.000 0.000 0.274 6 N C -0.134 175.372 175.510 -0.006 0.000 1.189 6 N CA -0.164 52.876 53.050 -0.016 0.000 0.975 6 N CB 0.571 39.050 38.487 -0.014 0.000 1.157 6 N HN 0.610 nan 8.380 nan 0.000 0.465 7 I N 1.189 121.757 120.570 -0.002 0.000 2.556 7 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 7 I C 1.372 177.496 176.117 0.012 0.000 1.114 7 I CA -0.064 61.244 61.300 0.012 0.000 1.418 7 I CB 0.716 38.729 38.000 0.021 0.000 1.394 7 I HN 0.244 nan 8.210 nan 0.000 0.552 8 V N 3.993 123.917 119.914 0.017 0.000 3.048 8 V HA 0.072 4.192 4.120 -0.000 0.000 0.241 8 V C 0.496 176.599 176.094 0.014 0.000 1.129 8 V CA 0.886 63.192 62.300 0.011 0.000 1.128 8 V CB 0.620 32.448 31.823 0.008 0.000 0.849 8 V HN 0.884 nan 8.190 nan 0.000 0.475 9 S N -1.196 114.518 115.700 0.024 0.000 2.556 9 S HA 0.769 5.239 4.470 -0.000 0.000 0.271 9 S C -1.313 173.319 174.600 0.054 0.000 1.135 9 S CA -0.599 57.618 58.200 0.028 0.000 0.858 9 S CB 2.421 65.627 63.200 0.010 0.000 1.114 9 S HN -0.104 nan 8.310 nan 0.000 0.468 10 V N 1.227 121.187 119.914 0.076 0.000 2.588 10 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 10 V C -0.671 175.524 176.094 0.169 0.000 1.042 10 V CA -0.411 61.972 62.300 0.138 0.000 0.877 10 V CB 1.651 33.588 31.823 0.189 0.000 0.996 10 V HN 1.014 nan 8.190 nan 0.000 0.425 11 E N 3.072 123.389 120.200 0.194 0.000 2.246 11 E HA 0.514 4.863 4.350 -0.000 0.000 0.266 11 E C -1.710 175.081 176.600 0.320 0.000 0.880 11 E CA -0.535 55.990 56.400 0.208 0.000 0.762 11 E CB 1.747 31.485 29.700 0.064 0.000 1.180 11 E HN 0.583 nan 8.360 nan 0.000 0.416 12 F N 4.761 124.745 119.950 0.057 0.000 2.371 12 F HA 0.395 4.922 4.527 -0.001 0.000 0.363 12 F C 0.144 175.985 175.800 0.068 0.000 1.122 12 F CA -0.676 57.370 58.000 0.076 0.000 1.129 12 F CB 0.754 39.809 39.000 0.092 0.000 1.173 12 F HN 0.294 nan 8.300 nan 0.000 0.489 13 I N 6.490 127.149 120.570 0.149 0.000 2.371 13 I HA 0.266 4.436 4.170 -0.000 0.000 0.282 13 I C -2.386 173.791 176.117 0.100 0.000 1.031 13 I CA -2.246 59.128 61.300 0.123 0.000 1.180 13 I CB 0.971 39.046 38.000 0.125 0.000 1.336 13 I HN 0.262 nan 8.210 nan 0.000 0.467 14 P HA 0.125 nan 4.420 nan 0.000 0.271 14 P C -0.772 176.562 177.300 0.057 0.000 1.216 14 P CA -0.125 63.027 63.100 0.087 0.000 0.771 14 P CB 0.916 32.670 31.700 0.090 0.000 0.864 15 V N 4.257 124.203 119.914 0.052 0.000 2.419 15 V HA 0.340 4.459 4.120 -0.000 0.000 0.287 15 V C -0.230 175.891 176.094 0.044 0.000 1.017 15 V CA -0.438 61.884 62.300 0.035 0.000 0.844 15 V CB 1.162 33.014 31.823 0.049 0.000 1.011 15 V HN 0.519 nan 8.190 nan 0.000 0.429 16 N N 2.788 121.503 118.700 0.024 0.000 2.314 16 N HA 0.610 5.350 4.740 -0.000 0.000 0.294 16 N C -1.233 174.291 175.510 0.023 0.000 1.029 16 N CA -0.290 52.780 53.050 0.034 0.000 0.845 16 N CB 2.792 41.298 38.487 0.031 0.000 1.321 16 N HN 0.381 nan 8.380 nan 0.000 0.481 17 V N 2.032 121.976 119.914 0.050 0.000 2.334 17 V HA 0.543 4.663 4.120 -0.000 0.000 0.281 17 V C 0.390 176.512 176.094 0.046 0.000 1.016 17 V CA -0.671 61.660 62.300 0.051 0.000 0.832 17 V CB 0.855 32.741 31.823 0.105 0.000 0.999 17 V HN 0.744 nan 8.190 nan 0.000 0.439 24 E N 2.342 122.604 120.200 0.104 0.000 2.191 24 E HA 0.684 5.034 4.350 -0.000 0.000 0.263 24 E C -0.602 176.060 176.600 0.104 0.000 0.881 24 E CA -0.514 55.959 56.400 0.122 0.000 0.757 24 E CB 0.736 30.513 29.700 0.129 0.000 1.147 24 E HN 0.756 nan 8.360 nan 0.000 0.414 25 N N 1.967 120.727 118.700 0.100 0.000 2.708 25 N HA 0.568 5.308 4.740 -0.000 0.000 0.257 25 N C -1.297 174.256 175.510 0.071 0.000 1.373 25 N CA -0.719 52.381 53.050 0.083 0.000 0.843 25 N CB 2.287 40.820 38.487 0.077 0.000 1.503 25 N HN 0.339 nan 8.380 nan 0.000 0.504 26 T N -1.295 113.296 114.554 0.062 0.000 2.665 26 T HA 0.624 4.974 4.350 -0.000 0.000 0.303 26 T C -2.088 172.641 174.700 0.049 0.000 1.334 26 T CA -0.524 61.603 62.100 0.046 0.000 1.011 26 T CB 1.008 69.891 68.868 0.025 0.000 1.573 26 T HN 0.403 nan 8.240 nan 0.000 0.492 27 V N 2.637 122.569 119.914 0.029 0.000 2.447 27 V HA 0.500 4.620 4.120 -0.000 0.000 0.292 27 V C -0.135 175.930 176.094 -0.049 0.000 1.021 27 V CA -0.763 61.549 62.300 0.020 0.000 0.850 27 V CB 1.223 33.077 31.823 0.052 0.000 1.005 27 V HN 0.735 nan 8.190 nan 0.000 0.426 28 I N 4.701 125.255 120.570 -0.026 0.000 2.496 28 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 28 I C -0.154 175.888 176.117 -0.125 0.000 1.080 28 I CA -0.194 61.085 61.300 -0.036 0.000 1.404 28 I CB 1.279 39.304 38.000 0.042 0.000 1.403 28 I HN 0.277 nan 8.210 nan 0.000 0.539 29 V N 7.165 126.976 119.914 -0.172 0.000 2.370 29 V HA 0.302 4.422 4.120 -0.000 0.000 0.283 29 V C 0.071 176.144 176.094 -0.036 0.000 1.023 29 V CA -0.692 61.458 62.300 -0.251 0.000 0.857 29 V CB 1.326 32.909 31.823 -0.400 0.000 0.985 29 V HN 0.627 nan 8.190 nan 0.000 0.443 30 K N 4.412 124.817 120.400 0.009 0.000 2.394 30 K HA 0.686 5.006 4.320 -0.000 0.000 0.260 30 K C -1.522 175.114 176.600 0.060 0.000 0.967 30 K CA -0.442 55.870 56.287 0.041 0.000 0.855 30 K CB 1.825 34.284 32.500 -0.069 0.000 1.101 30 K HN 0.509 nan 8.250 nan 0.000 0.433 31 V N 3.316 123.298 119.914 0.113 0.000 2.417 31 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 31 V C -0.404 175.766 176.094 0.127 0.000 1.024 31 V CA -0.681 61.685 62.300 0.110 0.000 0.861 31 V CB 1.703 33.594 31.823 0.114 0.000 0.985 31 V HN 0.804 nan 8.190 nan 0.000 0.436 32 T N 3.620 118.228 114.554 0.089 0.000 2.824 32 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 32 T C -0.522 174.213 174.700 0.058 0.000 0.993 32 T CA -0.639 61.517 62.100 0.093 0.000 0.967 32 T CB 1.653 70.554 68.868 0.055 0.000 0.960 32 T HN 0.911 nan 8.240 nan 0.000 0.441 33 D N 0.964 121.395 120.400 0.051 0.000 2.506 33 D HA 0.213 4.853 4.640 -0.000 0.000 0.272 33 D C 1.012 177.324 176.300 0.019 0.000 1.214 33 D CA -0.705 53.310 54.000 0.026 0.000 1.067 33 D CB 0.608 41.416 40.800 0.013 0.000 1.117 33 D HN 0.439 nan 8.370 nan 0.000 0.578 34 E N -1.033 119.172 120.200 0.009 0.000 2.265 34 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 34 E C 0.757 177.361 176.600 0.006 0.000 0.996 34 E CA 0.661 57.064 56.400 0.005 0.000 0.832 34 E CB -0.095 29.605 29.700 -0.001 0.000 0.756 34 E HN 0.379 nan 8.360 nan 0.000 0.491 35 N N -0.557 118.148 118.700 0.008 0.000 2.280 35 N HA 0.016 4.756 4.740 -0.000 0.000 0.192 35 N C 1.110 176.630 175.510 0.017 0.000 1.109 35 N CA 0.841 53.896 53.050 0.008 0.000 0.855 35 N CB 1.442 39.930 38.487 0.002 0.000 0.974 35 N HN 0.258 nan 8.380 nan 0.000 0.482 36 G N 0.280 109.097 108.800 0.029 0.000 2.175 36 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 36 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 36 G C 0.103 175.054 174.900 0.085 0.000 0.982 36 G CA 0.161 45.292 45.100 0.052 0.000 0.641 36 G HN 0.176 nan 8.290 nan 0.000 0.527 37 V N 1.330 121.269 119.914 0.041 0.000 2.715 37 V HA 0.542 4.662 4.120 -0.000 0.000 0.299 37 V C 0.354 176.484 176.094 0.059 0.000 1.054 37 V CA 0.473 62.767 62.300 -0.010 0.000 1.077 37 V CB 0.470 32.265 31.823 -0.047 0.000 0.972 37 V HN 0.717 nan 8.190 nan 0.000 0.484 38 Y N 1.482 121.793 120.300 0.019 0.000 2.545 38 Y HA 0.892 5.441 4.550 -0.000 0.000 0.348 38 Y C 0.047 175.975 175.900 0.047 0.000 1.002 38 Y CA -1.182 56.933 58.100 0.024 0.000 1.039 38 Y CB 1.658 40.122 38.460 0.007 0.000 1.271 38 Y HN 0.711 nan 8.280 nan 0.000 0.467 39 G N 2.433 111.379 108.800 0.243 0.000 2.432 39 G HA2 0.659 4.619 3.960 -0.000 0.000 0.331 39 G HA3 0.659 4.619 3.960 -0.000 0.000 0.331 39 G C -1.746 173.321 174.900 0.279 0.000 1.170 39 G CA -1.210 44.008 45.100 0.196 0.000 0.943 39 G HN 0.757 nan 8.290 nan 0.000 0.483 40 L N 0.763 122.122 121.223 0.227 0.000 2.346 40 L HA 0.792 5.132 4.340 -0.000 0.000 0.276 40 L C 0.614 177.546 176.870 0.102 0.000 1.006 40 L CA -0.707 54.243 54.840 0.185 0.000 0.817 40 L CB 2.176 44.359 42.059 0.206 0.000 1.272 40 L HN 0.736 nan 8.230 nan 0.000 0.421 41 G N 1.444 110.278 108.800 0.057 0.000 2.766 41 G HA2 0.716 4.676 3.960 -0.000 0.000 0.288 41 G HA3 0.716 4.676 3.960 -0.000 0.000 0.288 41 G C -1.786 173.094 174.900 -0.033 0.000 1.408 41 G CA -0.390 44.721 45.100 0.019 0.000 0.852 41 G HN 0.632 nan 8.290 nan 0.000 0.487 42 E N -1.177 118.998 120.200 -0.041 0.000 2.314 42 E HA 0.685 5.035 4.350 -0.000 0.000 0.272 42 E C -0.796 175.773 176.600 -0.051 0.000 0.884 42 E CA -1.139 55.220 56.400 -0.067 0.000 0.753 42 E CB 2.306 31.979 29.700 -0.044 0.000 1.213 42 E HN 0.735 nan 8.360 nan 0.000 0.432 43 A N 2.248 125.028 122.820 -0.066 0.000 2.325 43 A HA 0.427 4.747 4.320 -0.000 0.000 0.333 43 A C -0.616 176.987 177.584 0.033 0.000 1.155 43 A CA -0.681 51.367 52.037 0.019 0.000 0.814 43 A CB 1.315 20.357 19.000 0.070 0.000 1.206 43 A HN 0.729 nan 8.150 nan 0.000 0.482 44 D N -0.182 120.210 120.400 -0.014 0.000 2.377 44 D HA 0.563 5.203 4.640 -0.000 0.000 0.245 44 D C 0.636 176.991 176.300 0.093 0.000 1.196 44 D CA 1.526 55.453 54.000 -0.121 0.000 0.962 44 D CB 1.078 41.557 40.800 -0.536 0.000 1.127 44 D HN 1.358 nan 8.370 nan 0.000 0.471 45 G N 0.491 109.347 108.800 0.093 0.000 2.497 45 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.686 45 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.686 45 G C -2.837 172.155 174.900 0.153 0.000 1.288 45 G CA -0.945 44.300 45.100 0.242 0.000 0.899 45 G HN 0.497 nan 8.290 nan 0.000 0.608 46 P HA 0.299 nan 4.420 nan 0.000 0.271 46 P C -1.979 175.392 177.300 0.118 0.000 1.233 46 P CA -1.138 62.027 63.100 0.108 0.000 0.764 46 P CB 0.777 32.532 31.700 0.091 0.000 0.825 47 P HA -0.156 nan 4.420 nan 0.000 0.216 47 P C 1.374 178.752 177.300 0.130 0.000 1.153 47 P CA 1.489 64.663 63.100 0.124 0.000 0.848 47 P CB 0.075 31.833 31.700 0.098 0.000 0.787 48 E N -0.998 119.263 120.200 0.101 0.000 2.106 48 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 48 E C 2.178 178.837 176.600 0.098 0.000 0.984 48 E CA 0.842 57.297 56.400 0.091 0.000 0.806 48 E CB -1.382 28.358 29.700 0.067 0.000 0.750 48 E HN 0.233 nan 8.360 nan 0.000 0.458 49 C N 0.939 120.299 119.300 0.099 0.000 2.446 49 C HA -0.109 4.350 4.460 -0.000 0.000 0.277 49 C C 2.578 177.650 174.990 0.137 0.000 1.275 49 C CA 0.606 59.685 59.018 0.102 0.000 1.727 49 C CB -0.760 27.032 27.740 0.086 0.000 2.010 49 C HN 0.309 nan 8.230 nan 0.000 0.486 50 M N 1.013 120.712 119.600 0.165 0.000 2.149 50 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 50 M C 2.101 178.548 176.300 0.245 0.000 1.064 50 M CA 1.789 57.230 55.300 0.236 0.000 1.102 50 M CB -1.649 31.141 32.600 0.317 0.000 1.369 50 M HN 0.529 nan 8.290 nan 0.000 0.408 51 K N 0.366 120.898 120.400 0.221 0.000 2.032 51 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 51 K C 2.022 178.647 176.600 0.040 0.000 1.048 51 K CA 1.783 58.159 56.287 0.147 0.000 0.927 51 K CB -0.149 32.437 32.500 0.143 0.000 0.712 51 K HN 0.228 nan 8.250 nan 0.000 0.441 52 A N 0.570 123.429 122.820 0.065 0.000 1.908 52 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 52 A C 2.076 179.670 177.584 0.016 0.000 1.181 52 A CA 1.647 53.705 52.037 0.034 0.000 0.627 52 A CB -0.960 18.071 19.000 0.051 0.000 0.818 52 A HN 0.550 nan 8.150 nan 0.000 0.445 53 F N 1.893 121.786 119.950 -0.095 0.000 2.126 53 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 53 F C 2.670 178.332 175.800 -0.231 0.000 1.096 53 F CA 2.146 60.068 58.000 -0.131 0.000 1.255 53 F CB -0.142 38.798 39.000 -0.101 0.000 0.997 53 F HN 0.319 nan 8.300 nan 0.000 0.479 54 S N -1.040 114.528 115.700 -0.220 0.000 2.555 54 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 54 S C 1.135 175.547 174.600 -0.314 0.000 0.978 54 S CA 0.979 58.878 58.200 -0.503 0.000 0.934 54 S CB -0.485 61.986 63.200 -1.215 0.000 0.766 54 S HN 0.643 nan 8.310 nan 0.000 0.533 55 E N 1.063 121.133 120.200 -0.216 0.000 2.624 55 E HA 0.331 4.681 4.350 -0.000 0.000 0.210 55 E C 0.380 176.895 176.600 -0.142 0.000 0.997 55 E CA -0.370 55.943 56.400 -0.144 0.000 0.999 55 E CB 0.491 30.141 29.700 -0.084 0.000 1.040 55 E HN 0.779 nan 8.360 nan 0.000 0.469 56 I N -1.349 119.100 120.570 -0.203 0.000 3.194 56 I HA 0.255 4.425 4.170 -0.000 0.000 0.283 56 I C 0.360 176.382 176.117 -0.158 0.000 1.199 56 I CA -0.620 60.566 61.300 -0.190 0.000 1.328 56 I CB 0.692 38.525 38.000 -0.279 0.000 1.404 56 I HN -0.232 nan 8.210 nan 0.000 0.618 57 E N 2.557 122.679 120.200 -0.129 0.000 2.277 57 E HA 0.274 4.624 4.350 -0.000 0.000 0.274 57 E C -0.812 175.709 176.600 -0.133 0.000 1.022 57 E CA -0.542 55.791 56.400 -0.112 0.000 0.853 57 E CB 0.706 30.356 29.700 -0.082 0.000 1.086 57 E HN 0.572 nan 8.360 nan 0.000 0.397 58 N N 2.545 121.169 118.700 -0.125 0.000 2.454 58 N HA -0.003 4.737 4.740 -0.000 0.000 0.254 58 N C 0.179 175.610 175.510 -0.132 0.000 1.228 58 N CA 0.436 53.401 53.050 -0.142 0.000 0.900 58 N CB 0.738 39.151 38.487 -0.122 0.000 1.089 58 N HN 0.575 nan 8.380 nan 0.000 0.449 59 E N -0.122 119.972 120.200 -0.177 0.000 2.475 59 E HA 0.037 4.387 4.350 -0.000 0.000 0.205 59 E C -0.391 176.167 176.600 -0.071 0.000 0.822 59 E CA 0.160 56.487 56.400 -0.123 0.000 1.240 59 E CB 0.529 30.166 29.700 -0.104 0.000 1.222 59 E HN 0.840 nan 8.360 nan 0.000 0.581 60 H N -1.824 117.159 119.070 -0.145 0.000 2.950 60 H HA 0.330 4.886 4.556 -0.000 0.000 0.272 60 H C 0.376 175.564 175.328 -0.235 0.000 1.495 60 H CA -0.681 55.256 56.048 -0.185 0.000 1.183 60 H CB 0.890 30.532 29.762 -0.201 0.000 1.867 60 H HN -0.149 nan 8.280 nan 0.000 0.597 61 K N -0.464 119.821 120.400 -0.191 0.000 2.103 61 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 61 K C 0.086 176.344 176.600 -0.569 0.000 1.048 61 K CA 1.957 57.916 56.287 -0.548 0.000 0.930 61 K CB 0.018 31.904 32.500 -1.023 0.000 0.716 61 K HN 0.629 nan 8.250 nan 0.000 0.444 62 W N 0.529 121.884 121.300 0.092 0.000 3.239 62 W HA 0.271 4.932 4.660 0.001 0.000 0.348 62 W C -0.238 176.230 176.519 -0.084 0.000 1.183 62 W CA -0.428 56.963 57.345 0.077 0.000 1.819 62 W CB 0.164 29.784 29.460 0.265 0.000 1.091 62 W HN 0.010 nan 8.180 nan 0.000 0.629 63 L N 2.760 123.777 121.223 -0.344 0.000 2.454 63 L HA 0.353 4.693 4.340 -0.000 0.000 0.258 63 L C -0.730 175.940 176.870 -0.334 0.000 1.025 63 L CA 0.089 54.696 54.840 -0.388 0.000 0.901 63 L CB 0.170 41.807 42.059 -0.704 0.000 1.210 63 L HN -0.209 nan 8.230 nan 0.000 0.457 64 N N 1.948 120.521 118.700 -0.213 0.000 2.380 64 N HA 0.275 5.014 4.740 -0.000 0.000 0.290 64 N C -0.985 174.409 175.510 -0.193 0.000 1.236 64 N CA -0.828 52.110 53.050 -0.187 0.000 0.780 64 N CB 1.790 40.191 38.487 -0.144 0.000 1.438 64 N HN 0.446 nan 8.380 nan 0.000 0.491 65 N N 1.373 119.966 118.700 -0.179 0.000 2.454 65 N HA -0.021 4.719 4.740 -0.000 0.000 0.260 65 N C 0.952 176.377 175.510 -0.142 0.000 1.218 65 N CA 0.051 52.986 53.050 -0.192 0.000 0.904 65 N CB 0.875 39.270 38.487 -0.153 0.000 1.065 65 N HN 0.608 nan 8.380 nan 0.000 0.462 66 I N 4.262 124.741 120.570 -0.152 0.000 2.286 66 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 66 I C 1.848 177.965 176.117 -0.001 0.000 1.115 66 I CA 1.231 62.504 61.300 -0.045 0.000 1.392 66 I CB 0.108 38.129 38.000 0.035 0.000 1.065 66 I HN 0.606 nan 8.210 nan 0.000 0.418 67 K N 0.374 120.763 120.400 -0.019 0.000 2.147 67 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 67 K C 1.787 178.393 176.600 0.010 0.000 1.049 67 K CA 1.366 57.667 56.287 0.022 0.000 0.936 67 K CB -0.209 32.296 32.500 0.009 0.000 0.722 67 K HN 0.458 nan 8.250 nan 0.000 0.446 68 E N 0.423 120.611 120.200 -0.020 0.000 2.338 68 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 68 E C 1.749 178.343 176.600 -0.010 0.000 1.007 68 E CA 0.546 56.932 56.400 -0.023 0.000 0.849 68 E CB 0.028 29.700 29.700 -0.047 0.000 0.774 68 E HN 0.343 nan 8.360 nan 0.000 0.506 69 A N 0.570 123.392 122.820 0.004 0.000 2.067 69 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 69 A C 2.202 179.804 177.584 0.030 0.000 1.156 69 A CA 1.145 53.193 52.037 0.018 0.000 0.683 69 A CB 0.044 19.063 19.000 0.033 0.000 0.808 69 A HN 0.231 nan 8.150 nan 0.000 0.455 70 V N -3.926 116.009 119.914 0.036 0.000 3.484 70 V HA 0.342 4.462 4.120 -0.000 0.000 0.252 70 V C 0.627 176.736 176.094 0.025 0.000 1.282 70 V CA -0.523 61.800 62.300 0.039 0.000 1.104 70 V CB -0.497 31.365 31.823 0.065 0.000 0.868 70 V HN 0.194 nan 8.190 nan 0.000 0.457 71 I N 3.425 124.009 120.570 0.022 0.000 2.828 71 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 71 I C 1.606 177.725 176.117 0.003 0.000 1.206 71 I CA 2.032 63.340 61.300 0.013 0.000 1.420 71 I CB -0.419 37.585 38.000 0.007 0.000 1.368 71 I HN 0.670 nan 8.210 nan 0.000 0.556 72 G N 6.012 114.812 108.800 0.001 0.000 2.175 72 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 72 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 72 G C 0.452 175.346 174.900 -0.010 0.000 0.982 72 G CA -0.419 44.678 45.100 -0.006 0.000 0.641 72 G HN 0.508 nan 8.290 nan 0.000 0.527 73 R N 0.484 120.979 120.500 -0.009 0.000 2.596 73 R HA 0.520 4.860 4.340 -0.000 0.000 0.267 73 R C -0.767 175.511 176.300 -0.036 0.000 1.026 73 R CA -0.921 55.168 56.100 -0.020 0.000 1.087 73 R CB 0.519 30.811 30.300 -0.014 0.000 1.132 73 R HN 0.212 nan 8.270 nan 0.000 0.531 74 D N 2.323 122.688 120.400 -0.057 0.000 2.295 74 D HA 0.128 4.768 4.640 -0.000 0.000 0.248 74 D C -1.471 174.743 176.300 -0.142 0.000 1.154 74 D CA -2.069 51.877 54.000 -0.089 0.000 0.857 74 D CB 1.246 41.989 40.800 -0.095 0.000 1.117 74 D HN 0.099 nan 8.370 nan 0.000 0.468 75 P HA -0.097 nan 4.420 nan 0.000 0.225 75 P C 1.769 178.770 177.300 -0.499 0.000 1.148 75 P CA 0.256 63.233 63.100 -0.204 0.000 0.779 75 P CB 0.460 32.099 31.700 -0.101 0.000 0.780 76 L N 0.069 120.999 121.223 -0.489 0.000 2.275 76 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 76 L C 0.952 177.213 176.870 -1.016 0.000 1.119 76 L CA 1.213 55.596 54.840 -0.761 0.000 0.790 76 L CB -0.377 41.466 42.059 -0.359 0.000 0.919 76 L HN 0.001 nan 8.230 nan 0.000 0.443 77 E N 0.191 120.036 120.200 -0.592 0.000 2.110 77 E HA -0.026 4.324 4.350 -0.000 0.000 0.300 77 E C 0.715 177.166 176.600 -0.247 0.000 1.278 77 E CA -0.311 55.885 56.400 -0.341 0.000 1.365 77 E CB 0.048 29.654 29.700 -0.155 0.000 1.283 77 E HN 0.313 nan 8.360 nan 0.000 0.490 78 F N 0.556 120.476 119.950 -0.050 0.000 2.095 78 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 78 F C 2.419 178.270 175.800 0.084 0.000 1.104 78 F CA 0.879 58.855 58.000 -0.039 0.000 1.232 78 F CB -0.243 38.686 39.000 -0.118 0.000 0.987 78 F HN 0.196 nan 8.300 nan 0.000 0.475 79 R N 0.581 121.232 120.500 0.251 0.000 2.070 79 R HA -0.078 4.262 4.340 -0.000 0.000 0.233 79 R C 2.442 178.864 176.300 0.203 0.000 1.137 79 R CA 1.390 57.613 56.100 0.205 0.000 0.945 79 R CB -1.447 28.938 30.300 0.142 0.000 0.845 79 R HN 0.344 nan 8.270 nan 0.000 0.430 80 A N 1.261 124.160 122.820 0.132 0.000 1.877 80 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 80 A C 1.970 179.631 177.584 0.128 0.000 1.186 80 A CA 1.897 54.000 52.037 0.110 0.000 0.620 80 A CB -0.767 18.265 19.000 0.054 0.000 0.822 80 A HN 0.498 nan 8.150 nan 0.000 0.443 81 N N -2.034 116.737 118.700 0.119 0.000 2.084 81 N HA -0.192 4.547 4.740 -0.000 0.000 0.190 81 N C 1.776 177.403 175.510 0.196 0.000 1.030 81 N CA 1.552 54.677 53.050 0.125 0.000 0.849 81 N CB -0.348 38.195 38.487 0.092 0.000 1.012 81 N HN 0.636 nan 8.380 nan 0.000 0.423 82 Y N 2.145 122.535 120.300 0.150 0.000 2.128 82 Y HA -0.209 4.340 4.550 -0.000 0.000 0.284 82 Y C 1.848 177.862 175.900 0.190 0.000 1.154 82 Y CA 1.520 59.728 58.100 0.179 0.000 1.149 82 Y CB -0.143 38.421 38.460 0.174 0.000 0.976 82 Y HN 0.065 nan 8.280 nan 0.000 0.505 83 N N 0.254 119.164 118.700 0.351 0.000 2.166 83 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 83 N C 1.927 177.554 175.510 0.196 0.000 1.019 83 N CA 1.362 54.576 53.050 0.273 0.000 0.856 83 N CB -0.465 38.167 38.487 0.241 0.000 0.993 83 N HN 0.390 nan 8.380 nan 0.000 0.426 84 R N 0.337 120.924 120.500 0.146 0.000 2.075 84 R HA 0.086 4.426 4.340 -0.000 0.000 0.232 84 R C 2.116 178.469 176.300 0.088 0.000 1.126 84 R CA 0.982 57.146 56.100 0.107 0.000 0.963 84 R CB -0.032 30.314 30.300 0.076 0.000 0.858 84 R HN 0.188 nan 8.270 nan 0.000 0.435 85 M N -1.038 118.601 119.600 0.065 0.000 2.117 85 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 85 M C 1.995 178.325 176.300 0.049 0.000 1.065 85 M CA 1.626 56.951 55.300 0.042 0.000 1.114 85 M CB -0.421 32.195 32.600 0.026 0.000 1.361 85 M HN 0.224 nan 8.290 nan 0.000 0.408 86 Y N 1.471 121.705 120.300 -0.110 0.000 2.163 86 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 86 Y C 2.029 177.977 175.900 0.080 0.000 1.136 86 Y CA 1.718 59.782 58.100 -0.059 0.000 1.147 86 Y CB -0.094 38.303 38.460 -0.105 0.000 0.987 86 Y HN 0.223 nan 8.280 nan 0.000 0.509 87 D N -0.781 119.799 120.400 0.301 0.000 2.117 87 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 87 D C 2.176 178.594 176.300 0.197 0.000 0.987 87 D CA 2.170 56.340 54.000 0.284 0.000 0.829 87 D CB -0.766 40.199 40.800 0.274 0.000 0.961 87 D HN 0.519 nan 8.370 nan 0.000 0.460 88 T N -1.719 112.895 114.554 0.100 0.000 3.085 88 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 88 T C 1.577 176.289 174.700 0.019 0.000 1.127 88 T CA 1.306 63.423 62.100 0.028 0.000 1.103 88 T CB -0.251 68.609 68.868 -0.014 0.000 0.921 88 T HN 0.141 nan 8.240 nan 0.000 0.510 89 T N -2.228 112.345 114.554 0.032 0.000 3.132 89 T HA 0.396 4.746 4.350 -0.000 0.000 0.274 89 T C 1.395 176.120 174.700 0.041 0.000 1.011 89 T CA -0.581 61.532 62.100 0.021 0.000 0.899 89 T CB 0.011 68.895 68.868 0.027 0.000 1.089 89 T HN 0.224 nan 8.240 nan 0.000 0.543 90 K N 0.544 120.983 120.400 0.066 0.000 2.089 90 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 90 K C 1.717 178.375 176.600 0.096 0.000 1.048 90 K CA 1.784 58.071 56.287 0.001 0.000 0.926 90 K CB -0.214 32.350 32.500 0.107 0.000 0.714 90 K HN 0.538 nan 8.250 nan 0.000 0.448 91 W N 1.817 123.164 121.300 0.078 0.000 2.364 91 W HA -0.163 4.498 4.660 0.001 0.000 0.281 91 W C 1.398 177.939 176.519 0.036 0.000 1.219 91 W CA 1.430 58.829 57.345 0.089 0.000 1.220 91 W CB 0.183 29.782 29.460 0.231 0.000 1.127 91 W HN 0.120 nan 8.180 nan 0.000 0.556 92 I N -3.520 117.131 120.570 0.135 0.000 4.327 92 I HA 0.373 4.543 4.170 -0.000 0.000 0.331 92 I C 1.184 177.355 176.117 0.091 0.000 1.348 92 I CA 0.420 61.776 61.300 0.094 0.000 1.152 92 I CB -0.486 37.612 38.000 0.163 0.000 1.151 92 I HN -0.206 nan 8.210 nan 0.000 0.410 93 G N 0.938 109.754 108.800 0.027 0.000 3.441 93 G HA2 0.402 4.362 3.960 -0.000 0.000 0.195 93 G HA3 0.402 4.362 3.960 -0.000 0.000 0.195 93 G C 0.540 175.355 174.900 -0.141 0.000 1.633 93 G CA 0.234 45.307 45.100 -0.046 0.000 0.895 93 G HN 0.255 nan 8.290 nan 0.000 0.654 94 M N -2.633 116.807 119.600 -0.266 0.000 2.814 94 M HA -0.182 4.298 4.480 -0.000 0.000 0.150 94 M C -0.061 176.295 176.300 0.093 0.000 0.693 94 M CA 1.606 56.791 55.300 -0.191 0.000 0.575 94 M CB -0.436 32.070 32.600 -0.156 0.000 2.110 94 M HN 0.434 nan 8.290 nan 0.000 0.260 95 R N -0.145 120.363 120.500 0.015 0.000 2.774 95 R HA 0.680 5.020 4.340 -0.000 0.000 0.272 95 R C 0.357 176.623 176.300 -0.057 0.000 1.000 95 R CA 0.162 56.292 56.100 0.051 0.000 0.906 95 R CB 1.069 31.401 30.300 0.053 0.000 1.227 95 R HN 0.787 nan 8.270 nan 0.000 0.468 96 G N 0.951 109.718 108.800 -0.054 0.000 2.509 96 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.259 96 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.259 96 G C 0.653 175.123 174.900 -0.715 0.000 1.169 96 G CA 0.230 45.190 45.100 -0.233 0.000 0.953 96 G HN 0.556 nan 8.290 nan 0.000 0.563 97 L N 1.170 121.838 121.223 -0.926 0.000 2.046 97 L HA 0.200 4.540 4.340 -0.000 0.000 0.208 97 L C 2.945 179.158 176.870 -1.094 0.000 1.077 97 L CA 2.880 56.844 54.840 -1.459 0.000 0.747 97 L CB -0.881 40.705 42.059 -0.787 0.000 0.896 97 L HN 1.021 nan 8.230 nan 0.000 0.432 98 G N 0.033 108.370 108.800 -0.771 0.000 2.450 98 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 98 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 98 G C 1.520 176.240 174.900 -0.300 0.000 1.130 98 G CA 1.043 45.725 45.100 -0.696 0.000 0.760 98 G HN 0.406 nan 8.290 nan 0.000 0.557 99 L N -0.218 120.888 121.223 -0.195 0.000 2.217 99 L HA 0.098 4.438 4.340 -0.000 0.000 0.211 99 L C 2.474 179.494 176.870 0.250 0.000 1.107 99 L CA 0.283 55.169 54.840 0.077 0.000 0.783 99 L CB -0.246 41.920 42.059 0.179 0.000 0.919 99 L HN 0.082 nan 8.230 nan 0.000 0.442 100 F N -0.013 119.923 119.950 -0.023 0.000 2.134 100 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 100 F C 2.601 178.443 175.800 0.069 0.000 1.097 100 F CA 0.713 58.720 58.000 0.012 0.000 1.264 100 F CB -1.693 37.294 39.000 -0.022 0.000 1.001 100 F HN 0.077 nan 8.300 nan 0.000 0.479 101 A N 0.730 123.687 122.820 0.228 0.000 1.883 101 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 101 A C 2.359 180.170 177.584 0.378 0.000 1.186 101 A CA 1.814 54.074 52.037 0.372 0.000 0.624 101 A CB -1.214 17.918 19.000 0.220 0.000 0.822 101 A HN 0.355 nan 8.150 nan 0.000 0.444 102 I N -0.088 120.639 120.570 0.261 0.000 2.286 102 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 102 I C 2.655 178.927 176.117 0.259 0.000 1.115 102 I CA 1.426 62.865 61.300 0.232 0.000 1.392 102 I CB -0.284 37.796 38.000 0.133 0.000 1.065 102 I HN 0.232 nan 8.210 nan 0.000 0.418 103 S N 0.736 116.590 115.700 0.257 0.000 2.370 103 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 103 S C 2.120 176.828 174.600 0.179 0.000 1.033 103 S CA 1.469 59.806 58.200 0.229 0.000 1.011 103 S CB -0.732 62.584 63.200 0.194 0.000 0.852 103 S HN 0.654 nan 8.310 nan 0.000 0.457 104 G N 1.156 110.043 108.800 0.145 0.000 2.421 104 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 104 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 104 G C 1.330 176.262 174.900 0.053 0.000 1.143 104 G CA 0.426 45.551 45.100 0.041 0.000 0.784 104 G HN 0.480 nan 8.290 nan 0.000 0.541 105 I N 0.571 121.227 120.570 0.143 0.000 2.233 105 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 105 I C 2.381 178.624 176.117 0.210 0.000 1.093 105 I CA 1.279 62.686 61.300 0.178 0.000 1.380 105 I CB -0.212 37.938 38.000 0.251 0.000 1.067 105 I HN 0.117 nan 8.210 nan 0.000 0.413 106 D N 1.066 121.623 120.400 0.260 0.000 2.126 106 D HA -0.306 4.334 4.640 -0.000 0.000 0.190 106 D C 2.313 178.834 176.300 0.368 0.000 1.001 106 D CA 1.837 56.042 54.000 0.342 0.000 0.841 106 D CB -0.075 40.964 40.800 0.398 0.000 0.949 106 D HN 0.179 nan 8.370 nan 0.000 0.446 107 M N -0.141 119.614 119.600 0.259 0.000 2.082 107 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 107 M C 2.079 178.505 176.300 0.211 0.000 1.069 107 M CA 2.138 57.557 55.300 0.199 0.000 1.102 107 M CB -0.154 32.501 32.600 0.092 0.000 1.336 107 M HN 0.173 nan 8.290 nan 0.000 0.404 108 A N 0.381 123.303 122.820 0.169 0.000 1.933 108 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 108 A C 1.972 179.662 177.584 0.176 0.000 1.175 108 A CA 1.392 53.519 52.037 0.150 0.000 0.628 108 A CB -0.946 18.124 19.000 0.117 0.000 0.814 108 A HN 0.615 nan 8.150 nan 0.000 0.444 109 L N -2.128 119.217 121.223 0.203 0.000 2.042 109 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 109 L C 2.544 179.554 176.870 0.233 0.000 1.076 109 L CA 1.543 56.494 54.840 0.185 0.000 0.749 109 L CB -0.742 41.425 42.059 0.180 0.000 0.893 109 L HN 0.469 nan 8.230 nan 0.000 0.432 110 Y N -0.184 120.264 120.300 0.246 0.000 2.224 110 Y HA -0.279 4.271 4.550 -0.000 0.000 0.289 110 Y C 2.456 178.398 175.900 0.071 0.000 1.146 110 Y CA 1.552 59.745 58.100 0.156 0.000 1.182 110 Y CB -0.313 38.098 38.460 -0.081 0.000 0.983 110 Y HN 0.219 nan 8.280 nan 0.000 0.524 111 D N 0.011 120.522 120.400 0.185 0.000 2.097 111 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 111 D C 2.062 178.399 176.300 0.062 0.000 0.989 111 D CA 0.985 55.034 54.000 0.082 0.000 0.827 111 D CB -0.266 40.584 40.800 0.083 0.000 0.966 111 D HN 0.202 nan 8.370 nan 0.000 0.456 112 L N 0.642 121.916 121.223 0.085 0.000 1.988 112 L HA 0.078 4.417 4.340 -0.000 0.000 0.207 112 L C 2.256 179.143 176.870 0.029 0.000 1.071 112 L CA 2.274 57.142 54.840 0.047 0.000 0.744 112 L CB -1.282 40.814 42.059 0.062 0.000 0.893 112 L HN 0.049 nan 8.230 nan 0.000 0.433 113 A N -0.357 122.493 122.820 0.050 0.000 1.927 113 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 113 A C 2.322 179.930 177.584 0.040 0.000 1.185 113 A CA 2.000 54.052 52.037 0.025 0.000 0.639 113 A CB -1.723 17.296 19.000 0.030 0.000 0.820 113 A HN 0.589 nan 8.150 nan 0.000 0.451 114 G N -0.780 108.058 108.800 0.062 0.000 2.402 114 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 114 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 114 G C 1.686 176.579 174.900 -0.011 0.000 1.162 114 G CA 1.112 46.224 45.100 0.020 0.000 0.777 114 G HN 0.584 nan 8.290 nan 0.000 0.539 115 K N 0.172 120.560 120.400 -0.020 0.000 2.002 115 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 115 K C 2.771 179.350 176.600 -0.035 0.000 1.048 115 K CA 1.379 57.641 56.287 -0.041 0.000 0.930 115 K CB -0.234 32.221 32.500 -0.075 0.000 0.714 115 K HN 0.332 nan 8.250 nan 0.000 0.438 116 Q N 0.481 120.264 119.800 -0.028 0.000 2.096 116 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 116 Q C 2.060 178.047 176.000 -0.021 0.000 0.993 116 Q CA 1.630 57.417 55.803 -0.026 0.000 0.862 116 Q CB -0.259 28.463 28.738 -0.027 0.000 0.915 116 Q HN 0.335 nan 8.270 nan 0.000 0.416 117 L N -1.530 119.683 121.223 -0.016 0.000 2.446 117 L HA 0.144 4.484 4.340 -0.000 0.000 0.219 117 L C 1.205 178.068 176.870 -0.013 0.000 1.116 117 L CA 0.443 55.275 54.840 -0.013 0.000 0.844 117 L CB 0.077 42.132 42.059 -0.006 0.000 0.970 117 L HN 0.488 nan 8.230 nan 0.000 0.457 118 G N 1.049 109.839 108.800 -0.017 0.000 2.132 118 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.228 118 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.228 118 G C 0.065 174.952 174.900 -0.021 0.000 1.000 118 G CA 0.113 45.203 45.100 -0.017 0.000 0.693 118 G HN 0.256 nan 8.290 nan 0.000 0.515 119 V N -2.853 117.042 119.914 -0.031 0.000 2.769 119 V HA 0.959 5.079 4.120 -0.000 0.000 0.312 119 V C -2.215 173.821 176.094 -0.097 0.000 1.061 119 V CA -2.663 59.599 62.300 -0.062 0.000 0.931 119 V CB 2.324 34.108 31.823 -0.066 0.000 1.010 119 V HN 0.101 nan 8.190 nan 0.000 0.433 120 P HA 0.191 nan 4.420 nan 0.000 0.269 120 P C 0.652 177.773 177.300 -0.298 0.000 1.209 120 P CA 0.395 63.382 63.100 -0.188 0.000 0.776 120 P CB 1.386 32.939 31.700 -0.244 0.000 0.876 121 A N 3.485 126.111 122.820 -0.322 0.000 2.019 121 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 121 A C 1.939 179.520 177.584 -0.006 0.000 1.164 121 A CA 1.560 53.482 52.037 -0.193 0.000 0.644 121 A CB -1.783 17.025 19.000 -0.321 0.000 0.805 121 A HN 0.712 nan 8.150 nan 0.000 0.449 122 Y N -0.491 119.974 120.300 0.275 0.000 2.333 122 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 122 Y C 1.825 177.796 175.900 0.118 0.000 1.144 122 Y CA 1.366 59.588 58.100 0.204 0.000 1.228 122 Y CB -0.589 37.991 38.460 0.201 0.000 0.985 122 Y HN 0.169 nan 8.280 nan 0.000 0.542 123 K N 0.760 121.038 120.400 -0.203 0.000 2.097 123 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 123 K C 1.783 178.420 176.600 0.062 0.000 1.050 123 K CA 1.393 57.652 56.287 -0.047 0.000 0.938 123 K CB -0.214 32.183 32.500 -0.172 0.000 0.718 123 K HN 0.388 nan 8.250 nan 0.000 0.442 124 L N 0.305 121.575 121.223 0.078 0.000 2.552 124 L HA -0.003 4.337 4.340 -0.000 0.000 0.227 124 L C 1.633 178.607 176.870 0.173 0.000 1.146 124 L CA 0.535 55.486 54.840 0.185 0.000 0.858 124 L CB -0.076 42.146 42.059 0.272 0.000 0.969 124 L HN 0.220 nan 8.230 nan 0.000 0.451 125 M N -1.264 118.412 119.600 0.127 0.000 2.419 125 M HA 0.254 4.734 4.480 -0.000 0.000 0.252 125 M C 1.208 177.567 176.300 0.098 0.000 1.143 125 M CA 0.460 55.810 55.300 0.084 0.000 0.985 125 M CB 0.896 33.520 32.600 0.039 0.000 1.489 125 M HN 0.272 nan 8.290 nan 0.000 0.484 126 G N -0.001 108.867 108.800 0.115 0.000 2.284 126 G HA2 0.006 3.965 3.960 -0.000 0.000 0.201 126 G HA3 0.006 3.965 3.960 -0.000 0.000 0.201 126 G C 0.387 175.347 174.900 0.101 0.000 0.998 126 G CA -0.385 44.773 45.100 0.096 0.000 0.651 126 G HN 0.918 nan 8.290 nan 0.000 0.489 127 G N -0.700 108.193 108.800 0.155 0.000 2.629 127 G HA2 0.498 4.458 3.960 -0.000 0.000 0.686 127 G HA3 0.498 4.458 3.960 -0.000 0.000 0.686 127 G C 0.109 175.107 174.900 0.163 0.000 1.232 127 G CA 0.809 46.032 45.100 0.205 0.000 0.803 127 G HN 2.113 nan 8.290 nan 0.000 0.638 128 A N 0.222 123.128 122.820 0.143 0.000 2.440 128 A HA 0.650 4.970 4.320 -0.000 0.000 0.251 128 A C 0.965 178.509 177.584 -0.067 0.000 1.089 128 A CA 0.864 52.843 52.037 -0.095 0.000 0.779 128 A CB 0.542 19.347 19.000 -0.325 0.000 1.022 128 A HN 0.817 nan 8.150 nan 0.000 0.492 129 Q N 0.239 119.988 119.800 -0.084 0.000 2.127 129 Q HA 0.100 4.440 4.340 -0.000 0.000 0.222 129 Q C -0.516 175.449 176.000 -0.058 0.000 0.794 129 Q CA 0.150 55.913 55.803 -0.066 0.000 1.010 129 Q CB 0.542 29.248 28.738 -0.053 0.000 1.170 129 Q HN 0.875 nan 8.270 nan 0.000 0.479 130 K N -1.912 118.438 120.400 -0.084 0.000 2.435 130 K HA 0.726 5.046 4.320 -0.000 0.000 0.251 130 K C 0.328 176.872 176.600 -0.093 0.000 0.954 130 K CA -0.319 55.922 56.287 -0.076 0.000 0.820 130 K CB 1.503 33.961 32.500 -0.071 0.000 1.292 130 K HN -0.144 nan 8.250 nan 0.000 0.436 131 A N 1.452 124.228 122.820 -0.073 0.000 1.933 131 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 131 A C 0.479 178.015 177.584 -0.081 0.000 1.175 131 A CA 1.286 53.282 52.037 -0.069 0.000 0.628 131 A CB -0.255 18.715 19.000 -0.049 0.000 0.814 131 A HN 0.742 nan 8.150 nan 0.000 0.444 132 Q N -1.945 117.807 119.800 -0.079 0.000 2.456 132 Q HA 0.548 4.888 4.340 -0.000 0.000 0.283 132 Q C -1.939 174.008 176.000 -0.088 0.000 1.084 132 Q CA -0.957 54.799 55.803 -0.079 0.000 0.801 132 Q CB 2.060 30.767 28.738 -0.052 0.000 1.434 132 Q HN 0.271 nan 8.270 nan 0.000 0.419 133 L N 1.174 122.340 121.223 -0.095 0.000 2.257 133 L HA 0.402 4.742 4.340 -0.000 0.000 0.290 133 L C -0.957 175.871 176.870 -0.070 0.000 1.044 133 L CA 0.455 55.238 54.840 -0.095 0.000 0.810 133 L CB 1.301 43.285 42.059 -0.125 0.000 1.193 133 L HN 0.535 nan 8.230 nan 0.000 0.425 134 T N 6.904 121.437 114.554 -0.036 0.000 3.053 134 T HA 0.462 4.812 4.350 -0.000 0.000 0.363 134 T C -2.548 172.184 174.700 0.055 0.000 1.239 134 T CA -1.023 61.096 62.100 0.032 0.000 1.071 134 T CB 0.875 69.790 68.868 0.080 0.000 1.089 134 T HN 0.388 nan 8.240 nan 0.000 0.527 135 P HA 0.330 nan 4.420 nan 0.000 0.278 135 P C -1.019 176.035 177.300 -0.410 0.000 1.266 135 P CA -0.788 62.105 63.100 -0.344 0.000 0.807 135 P CB 0.437 31.677 31.700 -0.767 0.000 1.094 136 Y N -1.084 118.938 120.300 -0.462 0.000 2.342 136 Y HA 0.680 5.229 4.550 -0.000 0.000 0.334 136 Y C -1.157 174.435 175.900 -0.514 0.000 1.067 136 Y CA -1.490 56.270 58.100 -0.567 0.000 1.128 136 Y CB 0.377 38.472 38.460 -0.608 0.000 1.200 136 Y HN 0.059 nan 8.280 nan 0.000 0.464 137 F N 2.141 122.101 119.950 0.016 0.000 2.415 137 F HA 0.391 4.919 4.527 0.001 0.000 0.348 137 F C 0.381 176.221 175.800 0.066 0.000 1.119 137 F CA -0.743 57.254 58.000 -0.005 0.000 1.069 137 F CB 1.586 40.465 39.000 -0.201 0.000 1.124 137 F HN 0.528 nan 8.300 nan 0.000 0.472 138 T N 5.507 120.242 114.554 0.302 0.000 2.779 138 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 138 T C -0.062 174.860 174.700 0.370 0.000 0.938 138 T CA -0.233 62.080 62.100 0.355 0.000 1.119 138 T CB 0.041 69.164 68.868 0.425 0.000 0.891 138 T HN 0.313 nan 8.240 nan 0.000 0.526 139 L N 4.360 125.775 121.223 0.320 0.000 2.305 139 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 139 L C -0.924 176.241 176.870 0.492 0.000 1.013 139 L CA -1.023 54.050 54.840 0.389 0.000 0.819 139 L CB 0.930 43.193 42.059 0.339 0.000 1.227 139 L HN 0.639 nan 8.230 nan 0.000 0.417 140 Y N 5.852 126.324 120.300 0.288 0.000 2.346 140 Y HA 0.511 5.061 4.550 -0.000 0.000 0.332 140 Y C -2.472 173.537 175.900 0.182 0.000 0.985 140 Y CA -1.938 56.237 58.100 0.126 0.000 1.112 140 Y CB 2.255 40.667 38.460 -0.078 0.000 1.170 140 Y HN 0.346 nan 8.280 nan 0.000 0.447 141 P HA 0.142 nan 4.420 nan 0.000 0.282 141 P C -0.786 176.523 177.300 0.016 0.000 1.249 141 P CA -0.428 62.528 63.100 -0.240 0.000 0.806 141 P CB 1.809 33.141 31.700 -0.613 0.000 0.984 142 S N 2.105 117.879 115.700 0.124 0.000 2.411 142 S HA 0.408 4.878 4.470 -0.000 0.000 0.304 142 S C 0.095 174.711 174.600 0.028 0.000 1.098 142 S CA -0.505 57.768 58.200 0.121 0.000 1.068 142 S CB -1.331 61.890 63.200 0.035 0.000 1.032 142 S HN 0.327 nan 8.310 nan 0.000 0.511 143 V N 2.354 122.281 119.914 0.022 0.000 3.155 143 V HA 0.986 5.106 4.120 -0.000 0.000 0.313 143 V C 0.252 176.361 176.094 0.025 0.000 1.162 143 V CA -1.204 61.095 62.300 -0.002 0.000 1.048 143 V CB 0.941 32.738 31.823 -0.043 0.000 1.092 143 V HN 0.849 nan 8.190 nan 0.000 0.447 144 A N 0.938 123.767 122.820 0.015 0.000 2.407 144 A HA 0.779 5.099 4.320 -0.000 0.000 0.248 144 A C 0.747 178.345 177.584 0.022 0.000 1.082 144 A CA 0.134 52.184 52.037 0.022 0.000 0.785 144 A CB 0.049 19.058 19.000 0.014 0.000 1.020 144 A HN 2.286 nan 8.150 nan 0.000 0.489 145 A N 1.191 124.030 122.820 0.032 0.000 2.540 145 A HA 0.450 4.770 4.320 -0.000 0.000 0.239 145 A C 1.222 178.812 177.584 0.010 0.000 1.061 145 A CA 1.413 53.466 52.037 0.026 0.000 0.758 145 A CB -1.023 17.997 19.000 0.032 0.000 0.991 145 A HN 2.565 nan 8.150 nan 0.000 0.502 146 D N -0.951 119.449 120.400 0.000 0.000 3.103 146 D HA 0.224 4.863 4.640 -0.000 0.000 0.211 146 D C 0.516 176.809 176.300 -0.011 0.000 1.100 146 D CA 1.226 55.221 54.000 -0.008 0.000 0.961 146 D CB -2.101 38.697 40.800 -0.002 0.000 1.093 146 D HN 2.383 nan 8.370 nan 0.000 0.427 147 A N 0.598 123.409 122.820 -0.014 0.000 2.477 147 A HA 0.601 4.921 4.320 -0.000 0.000 0.246 147 A C 1.389 178.956 177.584 -0.027 0.000 1.078 147 A CA 0.957 52.984 52.037 -0.017 0.000 0.770 147 A CB 0.103 19.090 19.000 -0.022 0.000 1.011 147 A HN 1.677 nan 8.150 nan 0.000 0.494 148 T N 0.938 115.482 114.554 -0.016 0.000 2.813 148 T HA 0.323 4.673 4.350 -0.000 0.000 0.297 148 T C 1.319 176.006 174.700 -0.022 0.000 1.036 148 T CA -0.348 61.740 62.100 -0.020 0.000 1.044 148 T CB 0.276 69.144 68.868 -0.000 0.000 0.993 148 T HN 0.417 nan 8.240 nan 0.000 0.535 149 L N 0.950 122.148 121.223 -0.041 0.000 2.079 149 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 149 L C 3.153 180.105 176.870 0.137 0.000 1.081 149 L CA 1.691 56.513 54.840 -0.031 0.000 0.752 149 L CB -0.831 41.184 42.059 -0.074 0.000 0.896 149 L HN 0.920 nan 8.230 nan 0.000 0.433 150 S N -0.253 115.506 115.700 0.097 0.000 2.382 150 S HA -0.197 4.272 4.470 -0.000 0.000 0.228 150 S C 1.812 176.468 174.600 0.093 0.000 1.027 150 S CA 1.433 59.695 58.200 0.103 0.000 0.991 150 S CB -0.075 63.164 63.200 0.065 0.000 0.823 150 S HN 0.459 nan 8.310 nan 0.000 0.469 151 E N 0.326 120.564 120.200 0.064 0.000 2.107 151 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 151 E C 2.009 178.645 176.600 0.060 0.000 0.982 151 E CA 1.258 57.687 56.400 0.048 0.000 0.809 151 E CB -0.212 29.502 29.700 0.023 0.000 0.756 151 E HN 0.576 nan 8.360 nan 0.000 0.459 152 I N 0.666 121.287 120.570 0.084 0.000 2.286 152 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 152 I C 2.269 178.526 176.117 0.233 0.000 1.115 152 I CA 0.738 62.105 61.300 0.111 0.000 1.392 152 I CB -0.160 37.927 38.000 0.144 0.000 1.065 152 I HN -0.005 nan 8.210 nan 0.000 0.418 153 V N 0.489 120.575 119.914 0.286 0.000 2.307 153 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 153 V C 2.497 178.691 176.094 0.167 0.000 1.045 153 V CA 1.652 64.101 62.300 0.250 0.000 1.024 153 V CB -0.603 31.313 31.823 0.155 0.000 0.651 153 V HN 0.377 nan 8.190 nan 0.000 0.449 154 E N 0.631 120.896 120.200 0.109 0.000 2.118 154 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 154 E C 2.297 178.935 176.600 0.063 0.000 0.992 154 E CA 1.639 58.083 56.400 0.072 0.000 0.804 154 E CB -0.584 29.146 29.700 0.051 0.000 0.741 154 E HN 0.589 nan 8.360 nan 0.000 0.458 155 A N 0.032 122.878 122.820 0.043 0.000 2.014 155 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 155 A C 1.884 179.464 177.584 -0.007 0.000 1.163 155 A CA 0.777 52.812 52.037 -0.005 0.000 0.652 155 A CB -0.561 18.401 19.000 -0.064 0.000 0.808 155 A HN 0.186 nan 8.150 nan 0.000 0.449 156 Y N 0.419 120.739 120.300 0.033 0.000 2.373 156 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 156 Y C 2.265 178.172 175.900 0.013 0.000 1.129 156 Y CA 1.390 59.502 58.100 0.020 0.000 1.226 156 Y CB -0.090 38.362 38.460 -0.014 0.000 1.000 156 Y HN 0.292 nan 8.280 nan 0.000 0.549 157 K N -0.347 120.150 120.400 0.162 0.000 2.057 157 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 157 K C -0.643 176.006 176.600 0.082 0.000 1.049 157 K CA 1.585 57.928 56.287 0.094 0.000 0.931 157 K CB -1.182 31.354 32.500 0.060 0.000 0.714 157 K HN 0.283 nan 8.250 nan 0.000 0.440 158 P HA -0.107 nan 4.420 nan 0.000 0.220 158 P C 1.381 178.751 177.300 0.116 0.000 1.152 158 P CA 1.103 64.250 63.100 0.078 0.000 0.812 158 P CB 0.044 31.781 31.700 0.062 0.000 0.792 159 L N -0.934 120.383 121.223 0.156 0.000 2.056 159 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 159 L C 2.678 179.652 176.870 0.174 0.000 1.078 159 L CA 1.327 56.305 54.840 0.231 0.000 0.749 159 L CB -0.712 41.505 42.059 0.264 0.000 0.901 159 L HN -0.146 nan 8.230 nan 0.000 0.433 160 I N -0.447 120.193 120.570 0.117 0.000 2.353 160 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 160 I C 2.742 178.873 176.117 0.023 0.000 1.119 160 I CA 0.971 62.287 61.300 0.027 0.000 1.417 160 I CB -0.358 37.636 38.000 -0.011 0.000 1.078 160 I HN 0.158 nan 8.210 nan 0.000 0.421 161 A N 0.645 123.492 122.820 0.045 0.000 1.902 161 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 161 A C 2.380 179.994 177.584 0.051 0.000 1.181 161 A CA 1.940 53.997 52.037 0.034 0.000 0.623 161 A CB -0.524 18.496 19.000 0.034 0.000 0.818 161 A HN 0.346 nan 8.150 nan 0.000 0.443 162 K N -0.383 120.077 120.400 0.099 0.000 2.057 162 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 162 K C 2.192 178.908 176.600 0.193 0.000 1.049 162 K CA 1.155 57.523 56.287 0.136 0.000 0.931 162 K CB -0.346 32.261 32.500 0.180 0.000 0.714 162 K HN 0.360 nan 8.250 nan 0.000 0.440 163 A N 1.704 124.652 122.820 0.214 0.000 1.883 163 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 163 A C 1.928 179.507 177.584 -0.008 0.000 1.186 163 A CA 1.900 53.963 52.037 0.044 0.000 0.624 163 A CB -0.455 18.389 19.000 -0.259 0.000 0.822 163 A HN 0.334 nan 8.150 nan 0.000 0.444 164 K N -0.763 119.630 120.400 -0.012 0.000 2.103 164 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 164 K C 2.102 178.698 176.600 -0.008 0.000 1.048 164 K CA 1.230 57.508 56.287 -0.016 0.000 0.930 164 K CB -0.121 32.369 32.500 -0.016 0.000 0.716 164 K HN 0.496 nan 8.250 nan 0.000 0.444 165 E N 0.985 121.186 120.200 0.002 0.000 2.110 165 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 165 E C 1.693 178.278 176.600 -0.025 0.000 0.988 165 E CA 1.153 57.548 56.400 -0.009 0.000 0.804 165 E CB 0.220 29.916 29.700 -0.007 0.000 0.745 165 E HN 0.121 nan 8.360 nan 0.000 0.458 166 R N -0.852 119.627 120.500 -0.035 0.000 2.299 166 R HA 0.045 4.385 4.340 -0.000 0.000 0.197 166 R C 1.377 177.645 176.300 -0.053 0.000 0.971 166 R CA 0.740 56.796 56.100 -0.073 0.000 1.030 166 R CB -0.379 29.837 30.300 -0.139 0.000 0.932 166 R HN 0.307 nan 8.270 nan 0.000 0.477 167 G N 0.647 109.430 108.800 -0.029 0.000 2.137 167 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 167 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 167 G C 0.310 175.218 174.900 0.013 0.000 1.002 167 G CA 0.198 45.294 45.100 -0.007 0.000 0.702 167 G HN 0.582 nan 8.290 nan 0.000 0.515 168 A N -0.316 122.503 122.820 -0.002 0.000 2.561 168 A HA 0.518 4.838 4.320 -0.000 0.000 0.234 168 A C 1.466 179.086 177.584 0.060 0.000 1.055 168 A CA 1.074 53.150 52.037 0.065 0.000 0.756 168 A CB 0.373 19.372 19.000 -0.001 0.000 0.986 168 A HN 0.278 nan 8.150 nan 0.000 0.505 169 K N 0.522 120.980 120.400 0.097 0.000 2.356 169 K HA 0.311 4.631 4.320 -0.000 0.000 0.195 169 K C 0.371 176.911 176.600 -0.100 0.000 1.037 169 K CA 1.219 57.540 56.287 0.057 0.000 1.014 169 K CB 0.143 32.763 32.500 0.199 0.000 0.815 169 K HN 0.893 nan 8.250 nan 0.000 0.507 170 A N 0.814 123.511 122.820 -0.206 0.000 2.577 170 A HA 0.509 4.829 4.320 -0.000 0.000 0.297 170 A C -0.968 176.482 177.584 -0.223 0.000 1.060 170 A CA -0.775 51.016 52.037 -0.410 0.000 0.697 170 A CB 1.372 19.738 19.000 -1.057 0.000 1.281 170 A HN -0.060 nan 8.150 nan 0.000 0.402 171 V N -0.810 118.961 119.914 -0.239 0.000 2.962 171 V HA 0.867 4.987 4.120 -0.000 0.000 0.313 171 V C -0.603 175.366 176.094 -0.209 0.000 1.099 171 V CA -0.920 61.298 62.300 -0.136 0.000 0.971 171 V CB 1.849 33.582 31.823 -0.150 0.000 1.028 171 V HN 1.048 nan 8.190 nan 0.000 0.430 172 K N 2.297 122.655 120.400 -0.070 0.000 2.244 172 K HA 0.792 5.112 4.320 -0.000 0.000 0.260 172 K C -0.681 175.906 176.600 -0.021 0.000 0.951 172 K CA -0.575 55.644 56.287 -0.113 0.000 0.826 172 K CB 1.951 34.463 32.500 0.020 0.000 1.108 172 K HN 1.148 nan 8.250 nan 0.000 0.433 173 V N 0.191 120.046 119.914 -0.098 0.000 3.019 173 V HA 0.709 4.829 4.120 -0.000 0.000 0.317 173 V C -0.682 175.463 176.094 0.084 0.000 1.094 173 V CA -0.785 61.465 62.300 -0.085 0.000 1.000 173 V CB 1.476 32.982 31.823 -0.528 0.000 1.060 173 V HN 0.884 nan 8.190 nan 0.000 0.443 174 C N 1.807 121.259 119.300 0.253 0.000 2.614 174 C HA 0.659 5.119 4.460 -0.000 0.000 0.320 174 C C 0.027 175.211 174.990 0.323 0.000 1.200 174 C CA -0.628 58.551 59.018 0.269 0.000 1.700 174 C CB 1.193 29.113 27.740 0.301 0.000 2.275 174 C HN 0.843 nan 8.230 nan 0.000 0.492 175 I N 3.657 124.373 120.570 0.244 0.000 2.287 175 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 175 I C 0.049 176.205 176.117 0.065 0.000 1.069 175 I CA 0.003 61.395 61.300 0.153 0.000 1.237 175 I CB 0.128 38.192 38.000 0.107 0.000 1.418 175 I HN 0.451 nan 8.210 nan 0.000 0.481 176 I N 7.982 128.567 120.570 0.026 0.000 2.828 176 I HA 0.010 4.180 4.170 -0.000 0.000 0.292 176 I C -1.872 174.229 176.117 -0.028 0.000 1.206 176 I CA -1.161 60.147 61.300 0.014 0.000 1.420 176 I CB -0.662 37.313 38.000 -0.041 0.000 1.368 176 I HN 0.218 nan 8.210 nan 0.000 0.556 177 P HA 0.046 nan 4.420 nan 0.000 0.262 177 P C -0.261 177.005 177.300 -0.056 0.000 1.182 177 P CA 0.315 63.396 63.100 -0.031 0.000 0.761 177 P CB 0.317 32.023 31.700 0.009 0.000 0.795 178 N N 1.842 120.486 118.700 -0.093 0.000 3.049 178 N HA 0.028 4.768 4.740 -0.000 0.000 0.241 178 N C -0.343 175.101 175.510 -0.111 0.000 1.323 178 N CA -0.299 52.693 53.050 -0.097 0.000 0.824 178 N CB 0.481 38.895 38.487 -0.122 0.000 1.557 178 N HN 0.221 nan 8.380 nan 0.000 0.612 179 D N 1.740 122.088 120.400 -0.086 0.000 2.349 179 D HA -0.026 4.614 4.640 -0.000 0.000 0.215 179 D C 0.837 177.093 176.300 -0.073 0.000 1.016 179 D CA 0.554 54.501 54.000 -0.088 0.000 0.870 179 D CB 0.264 41.024 40.800 -0.067 0.000 0.917 179 D HN 0.372 nan 8.370 nan 0.000 0.524 180 K N -0.103 120.258 120.400 -0.065 0.000 2.525 180 K HA 0.146 4.466 4.320 -0.000 0.000 0.192 180 K C -0.310 176.256 176.600 -0.057 0.000 1.029 180 K CA 0.039 56.294 56.287 -0.053 0.000 1.029 180 K CB 0.708 33.182 32.500 -0.043 0.000 0.814 180 K HN 0.063 nan 8.250 nan 0.000 0.503 181 V N 1.064 120.934 119.914 -0.074 0.000 2.735 181 V HA 0.136 4.256 4.120 -0.000 0.000 0.310 181 V C -0.294 175.760 176.094 -0.068 0.000 1.061 181 V CA -0.737 61.521 62.300 -0.070 0.000 0.913 181 V CB 2.071 33.839 31.823 -0.093 0.000 1.005 181 V HN 0.239 nan 8.190 nan 0.000 0.428 182 S N 2.690 118.367 115.700 -0.039 0.000 2.652 182 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 182 S C 0.601 175.218 174.600 0.027 0.000 1.243 182 S CA -0.417 57.768 58.200 -0.026 0.000 0.999 182 S CB 1.242 64.426 63.200 -0.027 0.000 0.973 182 S HN 0.687 nan 8.310 nan 0.000 0.544 183 D N 0.716 121.156 120.400 0.067 0.000 2.144 183 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 183 D C 1.676 178.173 176.300 0.328 0.000 0.984 183 D CA 1.104 55.251 54.000 0.245 0.000 0.834 183 D CB -0.230 40.776 40.800 0.344 0.000 0.955 183 D HN 0.559 nan 8.370 nan 0.000 0.465 184 K N 1.403 121.950 120.400 0.244 0.000 2.103 184 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 184 K C 1.657 178.372 176.600 0.190 0.000 1.048 184 K CA 1.330 57.803 56.287 0.311 0.000 0.930 184 K CB -0.229 32.393 32.500 0.203 0.000 0.716 184 K HN 0.194 nan 8.250 nan 0.000 0.444 185 E N -0.368 119.906 120.200 0.123 0.000 2.158 185 E HA -0.063 4.286 4.350 -0.000 0.000 0.191 185 E C 1.823 178.494 176.600 0.119 0.000 0.982 185 E CA 0.594 57.050 56.400 0.093 0.000 0.823 185 E CB -0.011 29.714 29.700 0.041 0.000 0.766 185 E HN 0.172 nan 8.360 nan 0.000 0.468 186 I N 0.796 121.442 120.570 0.127 0.000 2.226 186 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 186 I C 2.361 178.606 176.117 0.215 0.000 1.100 186 I CA 0.969 62.375 61.300 0.178 0.000 1.374 186 I CB -0.987 37.123 38.000 0.183 0.000 1.057 186 I HN 0.015 nan 8.210 nan 0.000 0.413 187 V N 1.473 121.480 119.914 0.155 0.000 2.287 187 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 187 V C 2.838 178.971 176.094 0.067 0.000 1.053 187 V CA 2.057 64.395 62.300 0.063 0.000 1.027 187 V CB -1.100 30.733 31.823 0.017 0.000 0.646 187 V HN 0.475 nan 8.190 nan 0.000 0.447 188 A N -1.002 121.878 122.820 0.099 0.000 1.877 188 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 188 A C 2.162 179.809 177.584 0.106 0.000 1.186 188 A CA 2.141 54.228 52.037 0.085 0.000 0.620 188 A CB -0.857 18.196 19.000 0.090 0.000 0.822 188 A HN 0.680 nan 8.150 nan 0.000 0.443 189 Y N 0.644 120.954 120.300 0.016 0.000 2.114 189 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 189 Y C 1.901 177.794 175.900 -0.013 0.000 1.165 189 Y CA 2.098 60.204 58.100 0.010 0.000 1.148 189 Y CB -0.332 38.143 38.460 0.024 0.000 0.972 189 Y HN 0.215 nan 8.280 nan 0.000 0.504 190 L N -0.225 120.972 121.223 -0.043 0.000 2.109 190 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 190 L C 2.625 179.394 176.870 -0.168 0.000 1.086 190 L CA 1.168 55.901 54.840 -0.177 0.000 0.760 190 L CB -0.501 41.552 42.059 -0.011 0.000 0.910 190 L HN 0.171 nan 8.230 nan 0.000 0.437 191 R N 0.083 120.531 120.500 -0.087 0.000 2.081 191 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 191 R C 2.166 178.404 176.300 -0.104 0.000 1.131 191 R CA 1.624 57.680 56.100 -0.073 0.000 0.960 191 R CB -0.344 29.944 30.300 -0.021 0.000 0.856 191 R HN 0.411 nan 8.270 nan 0.000 0.436 192 E N 1.144 121.281 120.200 -0.105 0.000 2.077 192 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 192 E C 2.010 178.500 176.600 -0.183 0.000 0.989 192 E CA 0.945 57.281 56.400 -0.106 0.000 0.800 192 E CB -0.000 29.662 29.700 -0.062 0.000 0.746 192 E HN 0.272 nan 8.360 nan 0.000 0.452 193 L N 0.367 121.410 121.223 -0.300 0.000 2.131 193 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 193 L C 2.737 179.409 176.870 -0.330 0.000 1.092 193 L CA 0.885 55.504 54.840 -0.367 0.000 0.759 193 L CB -0.311 41.411 42.059 -0.561 0.000 0.903 193 L HN 0.088 nan 8.230 nan 0.000 0.435 194 R N 0.800 121.115 120.500 -0.310 0.000 2.075 194 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 194 R C 1.955 178.029 176.300 -0.377 0.000 1.126 194 R CA 1.512 57.378 56.100 -0.390 0.000 0.963 194 R CB -0.361 29.704 30.300 -0.393 0.000 0.858 194 R HN 0.331 nan 8.270 nan 0.000 0.435 195 E N -0.504 119.569 120.200 -0.211 0.000 2.049 195 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 195 E C 1.866 178.384 176.600 -0.137 0.000 1.007 195 E CA 1.969 58.299 56.400 -0.117 0.000 0.809 195 E CB -0.122 29.550 29.700 -0.047 0.000 0.749 195 E HN 0.166 nan 8.360 nan 0.000 0.450 196 V N 1.223 121.048 119.914 -0.149 0.000 2.358 196 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 196 V C 2.229 178.233 176.094 -0.151 0.000 1.047 196 V CA 1.460 63.687 62.300 -0.122 0.000 1.035 196 V CB -0.367 31.388 31.823 -0.113 0.000 0.658 196 V HN 0.272 nan 8.190 nan 0.000 0.452 197 I N -0.423 120.011 120.570 -0.228 0.000 2.315 197 I HA 0.123 4.293 4.170 -0.000 0.000 0.248 197 I C 1.453 177.422 176.117 -0.246 0.000 1.117 197 I CA 1.109 62.263 61.300 -0.243 0.000 1.404 197 I CB -0.633 37.180 38.000 -0.312 0.000 1.071 197 I HN 0.542 nan 8.210 nan 0.000 0.419 198 G N -0.153 108.442 108.800 -0.342 0.000 2.725 198 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 198 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 198 G C -0.634 173.931 174.900 -0.559 0.000 1.357 198 G CA -0.146 44.757 45.100 -0.329 0.000 0.866 198 G HN 0.324 nan 8.290 nan 0.000 0.548 199 W N -0.405 120.878 121.300 -0.029 0.000 3.123 199 W HA 0.473 5.133 4.660 -0.001 0.000 0.383 199 W C 1.232 177.742 176.519 -0.014 0.000 1.102 199 W CA 0.275 57.606 57.345 -0.022 0.000 1.865 199 W CB 0.702 30.152 29.460 -0.017 0.000 1.111 199 W HN 0.444 nan 8.180 nan 0.000 0.621 200 D N -0.209 120.242 120.400 0.086 0.000 2.379 200 D HA 0.161 4.801 4.640 -0.000 0.000 0.208 200 D C 0.697 177.010 176.300 0.022 0.000 1.065 200 D CA 0.703 54.743 54.000 0.066 0.000 0.848 200 D CB 0.291 41.121 40.800 0.052 0.000 0.949 200 D HN 0.019 nan 8.370 nan 0.000 0.509 201 M N 0.295 119.873 119.600 -0.036 0.000 2.598 201 M HA 0.273 4.753 4.480 -0.000 0.000 0.317 201 M C -0.585 175.655 176.300 -0.101 0.000 1.179 201 M CA -0.894 54.364 55.300 -0.070 0.000 0.936 201 M CB 2.247 34.779 32.600 -0.113 0.000 1.713 201 M HN -0.315 nan 8.290 nan 0.000 0.460 202 D N 2.682 123.005 120.400 -0.127 0.000 2.382 202 D HA 0.238 4.877 4.640 -0.000 0.000 0.245 202 D C -0.793 175.336 176.300 -0.284 0.000 1.120 202 D CA 0.358 54.257 54.000 -0.170 0.000 0.890 202 D CB 1.231 41.881 40.800 -0.250 0.000 1.201 202 D HN 0.479 nan 8.370 nan 0.000 0.433 203 M N 3.145 122.597 119.600 -0.248 0.000 2.114 203 M HA 0.314 4.794 4.480 -0.000 0.000 0.332 203 M C -1.548 174.542 176.300 -0.350 0.000 1.014 203 M CA -0.595 54.522 55.300 -0.305 0.000 0.956 203 M CB 0.842 33.271 32.600 -0.285 0.000 1.551 203 M HN 0.162 nan 8.290 nan 0.000 0.427 204 M N 4.339 123.632 119.600 -0.511 0.000 2.537 204 M HA 0.612 5.092 4.480 -0.000 0.000 0.324 204 M C -0.976 175.110 176.300 -0.356 0.000 1.187 204 M CA -0.598 54.287 55.300 -0.692 0.000 0.993 204 M CB 2.119 33.837 32.600 -1.470 0.000 1.666 204 M HN 0.423 nan 8.290 nan 0.000 0.461 205 V N 0.829 120.637 119.914 -0.177 0.000 2.531 205 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 205 V C -1.206 174.973 176.094 0.141 0.000 1.034 205 V CA -0.822 61.492 62.300 0.024 0.000 0.865 205 V CB 1.945 33.847 31.823 0.132 0.000 0.995 205 V HN 0.751 nan 8.190 nan 0.000 0.424 206 D N 3.026 123.514 120.400 0.147 0.000 2.317 206 D HA 0.250 4.890 4.640 -0.000 0.000 0.234 206 D C 0.664 177.050 176.300 0.143 0.000 1.112 206 D CA -0.253 53.832 54.000 0.141 0.000 0.840 206 D CB 1.655 42.527 40.800 0.121 0.000 1.078 206 D HN 0.570 nan 8.370 nan 0.000 0.486 207 C N 3.468 122.849 119.300 0.134 0.000 2.539 207 C HA 0.165 4.625 4.460 -0.000 0.000 0.268 207 C C 1.752 176.771 174.990 0.048 0.000 1.395 207 C CA -0.352 58.788 59.018 0.204 0.000 1.757 207 C CB -1.547 26.448 27.740 0.425 0.000 1.851 207 C HN 0.803 nan 8.230 nan 0.000 0.545 208 L N -0.223 120.956 121.223 -0.074 0.000 3.781 208 L HA -0.300 4.040 4.340 -0.000 0.000 0.426 208 L C -0.092 176.811 176.870 0.054 0.000 1.197 208 L CA 0.226 55.031 54.840 -0.059 0.000 0.907 208 L CB -2.015 40.081 42.059 0.061 0.000 1.812 208 L HN 0.566 nan 8.230 nan 0.000 0.956 209 Y N -3.023 117.358 120.300 0.135 0.000 4.032 209 Y HA -0.325 4.225 4.550 -0.001 0.000 0.230 209 Y C 1.723 177.664 175.900 0.068 0.000 1.202 209 Y CA 1.225 59.410 58.100 0.141 0.000 1.878 209 Y CB -1.884 36.647 38.460 0.119 0.000 1.586 209 Y HN 0.477 nan 8.280 nan 0.000 0.673 210 R N -0.176 120.352 120.500 0.046 0.000 2.073 210 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 210 R C 0.653 176.818 176.300 -0.225 0.000 1.134 210 R CA 1.454 57.396 56.100 -0.264 0.000 0.952 210 R CB 0.100 29.924 30.300 -0.794 0.000 0.850 210 R HN 0.363 nan 8.270 nan 0.000 0.433 211 W N 0.035 121.421 121.300 0.144 0.000 2.375 211 W HA 0.143 4.803 4.660 0.001 0.000 0.336 211 W C 1.016 177.608 176.519 0.122 0.000 1.160 211 W CA -0.103 57.316 57.345 0.124 0.000 1.266 211 W CB 1.553 31.097 29.460 0.140 0.000 1.195 211 W HN 0.166 nan 8.180 nan 0.000 0.599 212 T N -2.870 111.877 114.554 0.321 0.000 2.987 212 T HA -0.035 4.315 4.350 -0.000 0.000 0.248 212 T C -0.070 174.760 174.700 0.218 0.000 0.997 212 T CA 0.194 62.430 62.100 0.225 0.000 1.013 212 T CB 0.062 69.017 68.868 0.146 0.000 1.077 212 T HN 0.151 nan 8.240 nan 0.000 0.483 213 D N 1.816 122.349 120.400 0.220 0.000 2.347 213 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 213 D C 1.200 177.573 176.300 0.123 0.000 1.149 213 D CA -1.134 52.952 54.000 0.142 0.000 0.850 213 D CB 0.456 41.293 40.800 0.063 0.000 1.061 213 D HN 0.474 nan 8.370 nan 0.000 0.487 214 W N 4.137 125.456 121.300 0.032 0.000 2.364 214 W HA -0.170 4.495 4.660 0.009 0.000 0.281 214 W C 0.603 177.110 176.519 -0.021 0.000 1.219 214 W CA 0.388 57.723 57.345 -0.017 0.000 1.220 214 W CB -0.529 28.910 29.460 -0.035 0.000 1.127 214 W HN 0.410 nan 8.180 nan 0.000 0.556 215 Q N 1.221 120.476 119.800 -0.909 0.000 2.291 215 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 215 Q C 2.091 177.897 176.000 -0.324 0.000 0.970 215 Q CA 1.407 56.696 55.803 -0.856 0.000 0.876 215 Q CB -0.295 27.951 28.738 -0.820 0.000 0.935 215 Q HN 0.482 nan 8.270 nan 0.000 0.455 216 K N 0.352 120.640 120.400 -0.187 0.000 2.076 216 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 216 K C 2.056 178.527 176.600 -0.215 0.000 1.051 216 K CA 0.766 57.019 56.287 -0.057 0.000 0.949 216 K CB 0.043 32.619 32.500 0.127 0.000 0.726 216 K HN 0.096 nan 8.250 nan 0.000 0.443 217 A N 1.653 124.164 122.820 -0.515 0.000 1.908 217 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 217 A C 2.088 179.544 177.584 -0.214 0.000 1.181 217 A CA 1.580 53.145 52.037 -0.787 0.000 0.627 217 A CB -0.583 18.126 19.000 -0.485 0.000 0.818 217 A HN 0.320 nan 8.150 nan 0.000 0.445 218 R N -1.777 118.678 120.500 -0.074 0.000 2.091 218 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 218 R C 2.040 178.347 176.300 0.011 0.000 1.136 218 R CA 2.033 58.145 56.100 0.020 0.000 0.959 218 R CB -0.445 29.826 30.300 -0.048 0.000 0.856 218 R HN 0.741 nan 8.270 nan 0.000 0.437 219 W N 1.136 122.329 121.300 -0.178 0.000 2.355 219 W HA -0.139 4.520 4.660 -0.002 0.000 0.309 219 W C 1.940 178.360 176.519 -0.166 0.000 1.206 219 W CA 2.120 59.380 57.345 -0.142 0.000 1.284 219 W CB -0.478 28.906 29.460 -0.126 0.000 1.145 219 W HN -0.021 nan 8.180 nan 0.000 0.502 220 T N 0.815 115.387 114.554 0.029 0.000 2.684 220 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 220 T C 1.405 175.734 174.700 -0.619 0.000 1.036 220 T CA 1.900 63.809 62.100 -0.318 0.000 1.148 220 T CB -0.696 67.915 68.868 -0.429 0.000 0.863 220 T HN 0.042 nan 8.240 nan 0.000 0.436 221 F N 0.766 120.588 119.950 -0.213 0.000 2.615 221 F HA 0.297 4.824 4.527 0.000 0.000 0.297 221 F C 2.354 178.058 175.800 -0.161 0.000 1.124 221 F CA -0.185 57.716 58.000 -0.165 0.000 1.451 221 F CB -0.316 38.597 39.000 -0.145 0.000 1.103 221 F HN -0.038 nan 8.300 nan 0.000 0.569 222 R N 0.394 120.832 120.500 -0.103 0.000 2.081 222 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 222 R C 2.132 178.282 176.300 -0.251 0.000 1.131 222 R CA 1.418 57.422 56.100 -0.160 0.000 0.960 222 R CB -0.091 30.096 30.300 -0.190 0.000 0.856 222 R HN 0.127 nan 8.270 nan 0.000 0.436 223 Q N 0.360 119.893 119.800 -0.444 0.000 2.170 223 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 223 Q C 1.783 177.651 176.000 -0.219 0.000 0.976 223 Q CA 1.154 56.706 55.803 -0.418 0.000 0.858 223 Q CB -0.046 28.315 28.738 -0.628 0.000 0.907 223 Q HN 0.433 nan 8.270 nan 0.000 0.433 224 L N 0.459 121.583 121.223 -0.165 0.000 2.653 224 L HA 0.079 4.419 4.340 -0.000 0.000 0.231 224 L C 1.707 178.587 176.870 0.018 0.000 1.153 224 L CA -0.068 54.739 54.840 -0.056 0.000 0.933 224 L CB 0.019 42.061 42.059 -0.028 0.000 1.175 224 L HN 0.129 nan 8.230 nan 0.000 0.473 225 E N 0.949 121.147 120.200 -0.002 0.000 2.160 225 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 225 E C 1.283 177.911 176.600 0.048 0.000 0.991 225 E CA 1.594 58.009 56.400 0.024 0.000 0.810 225 E CB 0.050 29.748 29.700 -0.002 0.000 0.742 225 E HN 0.620 nan 8.360 nan 0.000 0.466 226 D N 0.538 120.964 120.400 0.044 0.000 2.363 226 D HA -0.116 4.524 4.640 -0.000 0.000 0.220 226 D C 1.789 178.219 176.300 0.216 0.000 0.994 226 D CA 0.335 54.387 54.000 0.086 0.000 0.890 226 D CB -0.510 40.316 40.800 0.043 0.000 0.906 226 D HN 0.449 nan 8.370 nan 0.000 0.530 227 I N -3.352 117.319 120.570 0.169 0.000 3.578 227 I HA 0.152 4.322 4.170 -0.000 0.000 0.295 227 I C -0.093 176.108 176.117 0.141 0.000 1.280 227 I CA 0.222 61.628 61.300 0.175 0.000 1.347 227 I CB -0.183 37.820 38.000 0.005 0.000 1.051 227 I HN -0.274 nan 8.210 nan 0.000 0.460 228 D N 2.003 122.494 120.400 0.151 0.000 2.718 228 D HA -0.163 4.477 4.640 -0.000 0.000 0.242 228 D C -0.154 176.188 176.300 0.070 0.000 1.123 228 D CA 0.447 54.529 54.000 0.138 0.000 0.690 228 D CB -1.281 39.676 40.800 0.261 0.000 1.059 228 D HN 0.453 nan 8.370 nan 0.000 0.429 229 L N 0.816 122.063 121.223 0.040 0.000 2.525 229 L HA -0.038 4.302 4.340 -0.000 0.000 0.278 229 L C 1.833 178.712 176.870 0.016 0.000 1.218 229 L CA -0.045 54.798 54.840 0.004 0.000 0.878 229 L CB 0.219 42.290 42.059 0.020 0.000 1.127 229 L HN 0.246 nan 8.230 nan 0.000 0.492 230 Y N 4.844 125.059 120.300 -0.141 0.000 2.220 230 Y HA -0.068 4.483 4.550 0.001 0.000 0.291 230 Y C 0.407 176.295 175.900 -0.021 0.000 1.129 230 Y CA 0.674 58.709 58.100 -0.107 0.000 1.161 230 Y CB 0.395 38.740 38.460 -0.192 0.000 0.997 230 Y HN 0.493 nan 8.280 nan 0.000 0.522 231 F N -1.047 118.943 119.950 0.067 0.000 2.693 231 F HA 0.592 5.119 4.527 0.001 0.000 0.309 231 F C -2.051 173.683 175.800 -0.109 0.000 1.129 231 F CA -2.759 55.210 58.000 -0.052 0.000 0.948 231 F CB 0.376 39.377 39.000 0.001 0.000 1.315 231 F HN -0.279 nan 8.300 nan 0.000 0.447 232 I N 2.131 122.869 120.570 0.280 0.000 2.410 232 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 232 I C -0.771 175.365 176.117 0.033 0.000 1.009 232 I CA -0.517 60.803 61.300 0.032 0.000 1.111 232 I CB 1.835 39.554 38.000 -0.469 0.000 1.262 232 I HN 0.788 nan 8.210 nan 0.000 0.443 233 E N 5.810 126.072 120.200 0.103 0.000 2.207 233 E HA 0.625 4.975 4.350 -0.000 0.000 0.270 233 E C 0.301 176.869 176.600 -0.053 0.000 0.927 233 E CA -0.467 55.920 56.400 -0.022 0.000 0.799 233 E CB 1.737 31.475 29.700 0.063 0.000 1.172 233 E HN 0.799 nan 8.360 nan 0.000 0.404 234 A N 2.806 125.547 122.820 -0.131 0.000 2.822 234 A HA -0.255 4.065 4.320 -0.000 0.000 0.287 234 A C 1.297 178.765 177.584 -0.195 0.000 1.479 234 A CA 0.857 52.642 52.037 -0.421 0.000 0.779 234 A CB -2.527 15.910 19.000 -0.939 0.000 1.022 234 A HN 0.801 nan 8.150 nan 0.000 0.532 235 C N -1.206 118.152 119.300 0.097 0.000 2.466 235 C HA 0.425 4.885 4.460 -0.000 0.000 0.278 235 C C 1.368 176.568 174.990 0.350 0.000 1.288 235 C CA 1.571 60.743 59.018 0.257 0.000 1.722 235 C CB -0.864 26.939 27.740 0.105 0.000 2.017 235 C HN 0.631 nan 8.230 nan 0.000 0.488 236 L N 0.283 121.638 121.223 0.220 0.000 2.271 236 L HA 0.432 4.772 4.340 -0.000 0.000 0.265 236 L C -0.475 176.674 176.870 0.466 0.000 1.013 236 L CA -0.906 54.063 54.840 0.217 0.000 0.820 236 L CB 0.449 42.410 42.059 -0.164 0.000 1.352 236 L HN 0.054 nan 8.230 nan 0.000 0.443 237 Q N 0.444 120.469 119.800 0.376 0.000 2.337 237 Q HA -0.025 4.315 4.340 -0.000 0.000 0.270 237 Q C 0.798 177.076 176.000 0.463 0.000 1.002 237 Q CA 0.323 56.350 55.803 0.373 0.000 0.888 237 Q CB 0.423 29.290 28.738 0.215 0.000 1.222 237 Q HN 0.501 nan 8.270 nan 0.000 0.400 238 H N 2.478 121.740 119.070 0.320 0.000 2.422 238 H HA -0.143 4.414 4.556 0.002 0.000 0.298 238 H C 0.098 175.598 175.328 0.287 0.000 1.098 238 H CA 1.467 57.762 56.048 0.411 0.000 1.315 238 H CB 0.697 30.571 29.762 0.186 0.000 1.382 238 H HN 0.544 nan 8.280 nan 0.000 0.523 239 D N 0.333 120.864 120.400 0.218 0.000 2.355 239 D HA -0.077 4.563 4.640 -0.000 0.000 0.218 239 D C 0.262 176.537 176.300 -0.042 0.000 1.004 239 D CA 0.415 54.455 54.000 0.066 0.000 0.880 239 D CB -0.231 40.613 40.800 0.074 0.000 0.911 239 D HN 0.316 nan 8.370 nan 0.000 0.528 240 D N 0.905 121.327 120.400 0.036 0.000 2.563 240 D HA 0.020 4.660 4.640 -0.000 0.000 0.222 240 D C 1.193 177.487 176.300 -0.009 0.000 1.145 240 D CA -0.317 53.701 54.000 0.030 0.000 1.001 240 D CB 0.175 41.035 40.800 0.100 0.000 1.049 240 D HN -0.207 nan 8.370 nan 0.000 0.515 241 L N 2.791 123.874 121.223 -0.233 0.000 2.056 241 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 241 L C 2.132 178.888 176.870 -0.189 0.000 1.078 241 L CA 1.197 55.811 54.840 -0.377 0.000 0.749 241 L CB -0.530 41.240 42.059 -0.483 0.000 0.901 241 L HN 0.536 nan 8.230 nan 0.000 0.433 242 I N -1.059 119.423 120.570 -0.147 0.000 2.315 242 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 242 I C 2.435 178.428 176.117 -0.207 0.000 1.117 242 I CA 1.251 62.459 61.300 -0.153 0.000 1.404 242 I CB -0.786 37.144 38.000 -0.117 0.000 1.071 242 I HN 0.336 nan 8.210 nan 0.000 0.419 243 G N -0.150 108.566 108.800 -0.140 0.000 2.421 243 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 243 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 243 G C 1.339 176.115 174.900 -0.208 0.000 1.171 243 G CA 0.851 45.844 45.100 -0.179 0.000 0.775 243 G HN 0.381 nan 8.290 nan 0.000 0.543 244 H N 0.273 119.277 119.070 -0.109 0.000 2.319 244 H HA -0.129 4.426 4.556 -0.002 0.000 0.299 244 H C 2.687 177.931 175.328 -0.140 0.000 1.092 244 H CA 2.041 58.051 56.048 -0.063 0.000 1.302 244 H CB -0.039 29.721 29.762 -0.003 0.000 1.373 244 H HN 0.537 nan 8.280 nan 0.000 0.497 245 Q N 1.477 121.229 119.800 -0.081 0.000 2.124 245 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 245 Q C 1.710 177.550 176.000 -0.267 0.000 0.977 245 Q CA 1.737 57.455 55.803 -0.142 0.000 0.850 245 Q CB -0.040 28.610 28.738 -0.146 0.000 0.901 245 Q HN 0.314 nan 8.270 nan 0.000 0.429 246 K N -0.328 119.771 120.400 -0.501 0.000 2.057 246 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 246 K C 1.975 178.161 176.600 -0.690 0.000 1.050 246 K CA 1.165 56.920 56.287 -0.886 0.000 0.935 246 K CB -0.257 31.140 32.500 -1.838 0.000 0.715 246 K HN 0.217 nan 8.250 nan 0.000 0.439 247 L N 1.037 122.024 121.223 -0.394 0.000 2.046 247 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 247 L C 2.133 178.999 176.870 -0.007 0.000 1.077 247 L CA 1.737 56.594 54.840 0.028 0.000 0.747 247 L CB -0.626 41.492 42.059 0.098 0.000 0.896 247 L HN 0.125 nan 8.230 nan 0.000 0.432 248 A N -0.630 122.162 122.820 -0.046 0.000 1.933 248 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 248 A C 2.411 179.974 177.584 -0.035 0.000 1.175 248 A CA 1.725 53.745 52.037 -0.028 0.000 0.628 248 A CB -1.035 17.956 19.000 -0.014 0.000 0.814 248 A HN 0.560 nan 8.150 nan 0.000 0.444 249 A N -0.423 122.359 122.820 -0.064 0.000 1.929 249 A HA 0.301 4.621 4.320 -0.000 0.000 0.216 249 A C 2.443 180.024 177.584 -0.005 0.000 1.176 249 A CA 1.668 53.676 52.037 -0.047 0.000 0.628 249 A CB -0.802 18.151 19.000 -0.079 0.000 0.816 249 A HN 0.925 nan 8.150 nan 0.000 0.444 250 A N 0.538 123.377 122.820 0.032 0.000 1.873 250 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 250 A C 1.417 179.046 177.584 0.074 0.000 1.186 250 A CA 1.012 53.114 52.037 0.109 0.000 0.616 250 A CB -0.857 18.312 19.000 0.282 0.000 0.823 250 A HN 0.820 nan 8.150 nan 0.000 0.442 251 I N -2.888 117.716 120.570 0.056 0.000 3.322 251 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 251 I C 0.643 176.764 176.117 0.006 0.000 1.101 251 I CA -0.067 61.251 61.300 0.031 0.000 1.166 251 I CB 0.348 38.351 38.000 0.004 0.000 1.475 251 I HN 0.280 nan 8.210 nan 0.000 0.665 252 N N -0.222 118.477 118.700 -0.001 0.000 2.238 252 N HA 0.147 4.887 4.740 -0.000 0.000 0.235 252 N C -0.264 175.229 175.510 -0.029 0.000 1.209 252 N CA -0.192 52.851 53.050 -0.012 0.000 0.879 252 N CB 0.099 38.583 38.487 -0.005 0.000 1.136 252 N HN 0.880 nan 8.380 nan 0.000 0.517 253 T N -1.787 112.742 114.554 -0.042 0.000 2.598 253 T HA 0.500 4.850 4.350 -0.000 0.000 0.254 253 T C -0.208 174.448 174.700 -0.074 0.000 0.889 253 T CA -0.894 61.165 62.100 -0.068 0.000 1.091 253 T CB 1.129 69.955 68.868 -0.069 0.000 1.437 253 T HN -0.080 nan 8.240 nan 0.000 0.542 254 R N 0.375 120.825 120.500 -0.083 0.000 2.234 254 R HA 0.547 4.887 4.340 -0.000 0.000 0.324 254 R C -1.076 175.199 176.300 -0.042 0.000 1.054 254 R CA -0.649 55.413 56.100 -0.062 0.000 0.912 254 R CB 0.403 30.671 30.300 -0.054 0.000 1.030 254 R HN 0.305 nan 8.270 nan 0.000 0.455 255 L N 3.633 124.818 121.223 -0.062 0.000 2.307 255 L HA 0.340 4.680 4.340 -0.000 0.000 0.282 255 L C -0.666 176.135 176.870 -0.114 0.000 1.051 255 L CA -0.215 54.586 54.840 -0.065 0.000 0.804 255 L CB 1.181 43.234 42.059 -0.010 0.000 1.197 255 L HN 0.713 nan 8.230 nan 0.000 0.431 256 C N 2.675 121.861 119.300 -0.190 0.000 2.349 256 C HA 1.010 5.469 4.460 -0.000 0.000 0.361 256 C C 0.655 175.482 174.990 -0.271 0.000 1.189 256 C CA -0.188 58.633 59.018 -0.327 0.000 2.155 256 C CB 0.715 28.113 27.740 -0.570 0.000 2.336 256 C HN 1.019 nan 8.230 nan 0.000 0.540 257 G N -1.248 107.262 108.800 -0.483 0.000 2.559 257 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 257 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 257 G C -0.236 173.924 174.900 -1.234 0.000 1.424 257 G CA 0.138 44.639 45.100 -1.000 0.000 0.786 257 G HN 2.044 nan 8.290 nan 0.000 0.485 258 A N -1.011 120.661 122.820 -1.915 0.000 2.945 258 A HA -0.175 4.145 4.320 -0.000 0.000 0.251 258 A C 1.368 178.768 177.584 -0.308 0.000 1.355 258 A CA 1.968 53.306 52.037 -1.165 0.000 0.905 258 A CB -2.073 16.259 19.000 -1.114 0.000 1.104 258 A HN 1.278 nan 8.150 nan 0.000 0.733 259 E N -0.662 119.451 120.200 -0.145 0.000 2.110 259 E HA -0.114 4.235 4.350 -0.000 0.000 0.193 259 E C 1.680 178.183 176.600 -0.161 0.000 0.988 259 E CA 1.623 57.953 56.400 -0.117 0.000 0.804 259 E CB -0.127 29.537 29.700 -0.060 0.000 0.745 259 E HN 0.861 nan 8.360 nan 0.000 0.458 260 M N 0.756 120.250 119.600 -0.176 0.000 2.371 260 M HA 0.077 4.557 4.480 -0.000 0.000 0.246 260 M C 0.706 176.875 176.300 -0.219 0.000 1.103 260 M CA -0.206 54.869 55.300 -0.375 0.000 1.010 260 M CB 0.733 32.941 32.600 -0.654 0.000 1.457 260 M HN -0.027 nan 8.290 nan 0.000 0.486 261 S N 1.058 116.753 115.700 -0.009 0.000 2.584 261 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 261 S C 0.307 174.970 174.600 0.104 0.000 1.346 261 S CA -0.404 57.886 58.200 0.151 0.000 1.018 261 S CB 0.687 64.022 63.200 0.224 0.000 0.899 261 S HN 0.366 nan 8.310 nan 0.000 0.542 262 T N -1.844 112.808 114.554 0.164 0.000 2.907 262 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 262 T C -0.066 174.751 174.700 0.195 0.000 1.043 262 T CA 0.065 62.273 62.100 0.179 0.000 1.003 262 T CB 0.811 69.815 68.868 0.228 0.000 1.084 262 T HN 2.379 nan 8.240 nan 0.000 0.483 263 T N 0.015 114.673 114.554 0.173 0.000 0.541 263 T HA -0.207 4.143 4.350 -0.000 0.000 0.774 263 T C 0.910 175.597 174.700 -0.022 0.000 0.992 263 T CA 0.665 62.838 62.100 0.121 0.000 4.077 263 T CB -0.900 68.158 68.868 0.317 0.000 2.303 263 T HN 1.410 nan 8.240 nan 0.000 0.398 264 R N 1.048 121.395 120.500 -0.254 0.000 2.189 264 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 264 R C 1.860 178.028 176.300 -0.220 0.000 1.092 264 R CA 1.969 57.893 56.100 -0.294 0.000 0.989 264 R CB -0.580 29.467 30.300 -0.422 0.000 0.876 264 R HN 0.650 nan 8.270 nan 0.000 0.457 265 F N 2.035 122.025 119.950 0.066 0.000 2.146 265 F HA -0.005 4.520 4.527 -0.003 0.000 0.298 265 F C 2.359 178.213 175.800 0.090 0.000 1.096 265 F CA 1.203 59.245 58.000 0.070 0.000 1.275 265 F CB -0.497 38.548 39.000 0.076 0.000 1.008 265 F HN 0.012 nan 8.300 nan 0.000 0.480 266 E N 0.515 120.894 120.200 0.299 0.000 2.051 266 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 266 E C 2.479 179.260 176.600 0.302 0.000 0.991 266 E CA 1.043 57.615 56.400 0.287 0.000 0.799 266 E CB -0.425 29.461 29.700 0.311 0.000 0.748 266 E HN 0.363 nan 8.360 nan 0.000 0.449 267 A N 1.328 124.245 122.820 0.161 0.000 1.883 267 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 267 A C 2.116 179.750 177.584 0.083 0.000 1.186 267 A CA 1.728 53.809 52.037 0.073 0.000 0.624 267 A CB -0.583 18.399 19.000 -0.031 0.000 0.822 267 A HN 0.214 nan 8.150 nan 0.000 0.444 268 Q N -0.897 118.941 119.800 0.064 0.000 2.124 268 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 268 Q C 2.143 178.170 176.000 0.044 0.000 0.977 268 Q CA 1.678 57.505 55.803 0.041 0.000 0.850 268 Q CB -0.113 28.670 28.738 0.074 0.000 0.901 268 Q HN 0.842 nan 8.270 nan 0.000 0.429 269 E N -0.569 119.688 120.200 0.095 0.000 2.051 269 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 269 E C 1.508 178.099 176.600 -0.014 0.000 0.991 269 E CA 1.126 57.548 56.400 0.036 0.000 0.799 269 E CB -0.188 29.530 29.700 0.030 0.000 0.748 269 E HN 0.406 nan 8.360 nan 0.000 0.449 270 W N 0.514 121.750 121.300 -0.107 0.000 2.302 270 W HA -0.247 4.415 4.660 0.003 0.000 0.320 270 W C 2.265 178.673 176.519 -0.185 0.000 1.241 270 W CA 0.591 57.839 57.345 -0.162 0.000 1.264 270 W CB -0.633 28.715 29.460 -0.188 0.000 1.154 270 W HN 0.224 nan 8.180 nan 0.000 0.483 271 L N 0.115 121.351 121.223 0.023 0.000 2.042 271 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 271 L C 2.150 178.864 176.870 -0.260 0.000 1.076 271 L CA 1.971 56.679 54.840 -0.219 0.000 0.749 271 L CB -1.602 40.150 42.059 -0.511 0.000 0.893 271 L HN 0.054 nan 8.230 nan 0.000 0.432 272 E N -0.854 119.236 120.200 -0.183 0.000 2.072 272 E HA -0.218 4.131 4.350 -0.000 0.000 0.190 272 E C 2.219 178.802 176.600 -0.028 0.000 0.982 272 E CA 1.136 57.513 56.400 -0.039 0.000 0.803 272 E CB 0.086 29.800 29.700 0.024 0.000 0.755 272 E HN 0.281 nan 8.360 nan 0.000 0.453 273 K N -0.905 119.455 120.400 -0.067 0.000 2.262 273 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 273 K C 1.728 178.268 176.600 -0.100 0.000 1.049 273 K CA 1.478 57.710 56.287 -0.092 0.000 0.979 273 K CB 0.304 32.717 32.500 -0.144 0.000 0.773 273 K HN 0.199 nan 8.250 nan 0.000 0.474 274 T N -4.510 109.994 114.554 -0.084 0.000 2.969 274 T HA 0.199 4.548 4.350 -0.000 0.000 0.250 274 T C 1.250 175.938 174.700 -0.019 0.000 1.021 274 T CA 0.465 62.532 62.100 -0.054 0.000 1.003 274 T CB 0.510 69.364 68.868 -0.023 0.000 1.040 274 T HN 0.223 nan 8.240 nan 0.000 0.492 275 G N 3.060 111.849 108.800 -0.018 0.000 2.179 275 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 275 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 275 G C 0.200 175.097 174.900 -0.005 0.000 1.010 275 G CA 0.231 45.325 45.100 -0.011 0.000 0.736 275 G HN 1.162 nan 8.290 nan 0.000 0.513 276 I N -2.074 118.505 120.570 0.015 0.000 2.932 276 I HA 0.372 4.542 4.170 -0.000 0.000 0.295 276 I C 1.207 177.298 176.117 -0.043 0.000 1.227 276 I CA 0.577 61.875 61.300 -0.003 0.000 1.429 276 I CB 0.544 38.543 38.000 -0.002 0.000 1.339 276 I HN -0.057 nan 8.210 nan 0.000 0.589 277 S N 3.209 118.871 115.700 -0.062 0.000 2.517 277 S HA 0.240 4.710 4.470 -0.000 0.000 0.214 277 S C 0.293 174.847 174.600 -0.076 0.000 0.991 277 S CA -0.201 57.964 58.200 -0.059 0.000 0.906 277 S CB 0.312 63.477 63.200 -0.058 0.000 0.789 277 S HN 0.516 nan 8.310 nan 0.000 0.513 278 V N 2.277 122.109 119.914 -0.138 0.000 2.482 278 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 278 V C -0.567 175.386 176.094 -0.235 0.000 1.026 278 V CA -0.722 61.471 62.300 -0.180 0.000 0.856 278 V CB 1.774 33.405 31.823 -0.321 0.000 1.001 278 V HN -0.020 nan 8.190 nan 0.000 0.424 279 V N 5.165 124.969 119.914 -0.183 0.000 2.439 279 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 279 V C 0.479 176.443 176.094 -0.216 0.000 1.039 279 V CA -0.171 61.991 62.300 -0.231 0.000 0.913 279 V CB 1.566 33.285 31.823 -0.173 0.000 0.983 279 V HN 0.990 nan 8.190 nan 0.000 0.460 280 Q N 1.642 121.280 119.800 -0.270 0.000 2.157 280 Q HA 0.220 4.560 4.340 -0.000 0.000 0.229 280 Q C 0.305 176.194 176.000 -0.185 0.000 0.827 280 Q CA -0.255 55.432 55.803 -0.193 0.000 1.055 280 Q CB 0.909 29.547 28.738 -0.167 0.000 1.157 280 Q HN 0.772 nan 8.270 nan 0.000 0.482 281 S N 2.292 117.862 115.700 -0.217 0.000 2.702 281 S HA -0.098 4.372 4.470 -0.000 0.000 0.314 281 S C -0.005 174.445 174.600 -0.250 0.000 1.244 281 S CA 0.434 58.515 58.200 -0.199 0.000 1.058 281 S CB 0.268 63.358 63.200 -0.183 0.000 0.783 281 S HN 0.245 nan 8.310 nan 0.000 0.503 282 D N 0.900 121.191 120.400 -0.180 0.000 2.256 282 D HA 0.147 4.787 4.640 -0.000 0.000 0.250 282 D C 0.740 176.926 176.300 -0.190 0.000 1.093 282 D CA -0.441 53.467 54.000 -0.153 0.000 0.882 282 D CB 0.463 41.243 40.800 -0.033 0.000 1.185 282 D HN 0.515 nan 8.370 nan 0.000 0.437 283 Y N 2.504 122.746 120.300 -0.095 0.000 2.139 283 Y HA -0.283 4.267 4.550 0.001 0.000 0.282 283 Y C 1.738 177.597 175.900 -0.068 0.000 1.179 283 Y CA 1.848 59.874 58.100 -0.123 0.000 1.161 283 Y CB -0.461 37.921 38.460 -0.129 0.000 0.970 283 Y HN 0.500 nan 8.280 nan 0.000 0.511 284 N N -0.843 117.918 118.700 0.102 0.000 2.279 284 N HA 0.186 4.926 4.740 -0.000 0.000 0.226 284 N C 0.738 176.220 175.510 -0.047 0.000 1.126 284 N CA -0.047 53.024 53.050 0.035 0.000 0.846 284 N CB 0.246 38.736 38.487 0.005 0.000 1.050 284 N HN 0.238 nan 8.380 nan 0.000 0.502 285 R N -0.701 119.778 120.500 -0.036 0.000 2.756 285 R HA 0.153 4.493 4.340 -0.000 0.000 0.170 285 R C 1.368 177.777 176.300 0.182 0.000 0.800 285 R CA 0.770 56.843 56.100 -0.045 0.000 1.052 285 R CB -0.419 29.735 30.300 -0.242 0.000 1.437 285 R HN 0.400 nan 8.270 nan 0.000 0.607 286 C N -0.587 118.764 119.300 0.085 0.000 2.500 286 C HA 0.422 4.882 4.460 -0.000 0.000 0.273 286 C C 1.543 176.640 174.990 0.179 0.000 1.428 286 C CA 0.507 59.586 59.018 0.103 0.000 1.766 286 C CB -0.189 27.545 27.740 -0.010 0.000 1.817 286 C HN 0.716 nan 8.230 nan 0.000 0.543 287 G N -0.977 107.955 108.800 0.220 0.000 2.672 287 G HA2 0.454 4.414 3.960 -0.000 0.000 0.197 287 G HA3 0.454 4.414 3.960 -0.000 0.000 0.197 287 G C 0.699 175.807 174.900 0.348 0.000 0.995 287 G CA 0.481 45.809 45.100 0.380 0.000 0.754 287 G HN 2.170 nan 8.290 nan 0.000 0.505 288 G N -1.321 107.573 108.800 0.156 0.000 2.610 288 G HA2 0.108 4.068 3.960 -0.000 0.000 0.304 288 G HA3 0.108 4.068 3.960 -0.000 0.000 0.304 288 G C 0.893 175.779 174.900 -0.023 0.000 1.309 288 G CA 0.198 45.364 45.100 0.110 0.000 0.906 288 G HN 1.171 nan 8.290 nan 0.000 0.521 289 V N 0.495 120.371 119.914 -0.063 0.000 2.324 289 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 289 V C 3.184 179.174 176.094 -0.173 0.000 1.060 289 V CA 3.369 65.511 62.300 -0.264 0.000 1.042 289 V CB -1.220 30.230 31.823 -0.621 0.000 0.650 289 V HN 0.974 nan 8.190 nan 0.000 0.450 290 T N -0.578 113.979 114.554 0.004 0.000 2.720 290 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 290 T C 1.923 176.485 174.700 -0.230 0.000 1.037 290 T CA 1.901 63.995 62.100 -0.009 0.000 1.144 290 T CB -0.187 68.728 68.868 0.078 0.000 0.864 290 T HN 0.557 nan 8.240 nan 0.000 0.444 291 E N 0.788 120.788 120.200 -0.333 0.000 2.112 291 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 291 E C 2.018 178.491 176.600 -0.211 0.000 0.979 291 E CA 0.625 56.815 56.400 -0.350 0.000 0.814 291 E CB -0.442 29.094 29.700 -0.273 0.000 0.762 291 E HN 0.424 nan 8.360 nan 0.000 0.460 292 L N 0.157 121.250 121.223 -0.218 0.000 2.131 292 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 292 L C 2.367 179.219 176.870 -0.030 0.000 1.092 292 L CA 0.825 55.514 54.840 -0.251 0.000 0.759 292 L CB -0.378 41.296 42.059 -0.641 0.000 0.903 292 L HN 0.233 nan 8.230 nan 0.000 0.435 293 L N -0.776 120.468 121.223 0.035 0.000 2.131 293 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 293 L C 2.782 179.680 176.870 0.047 0.000 1.092 293 L CA 1.239 56.164 54.840 0.143 0.000 0.759 293 L CB -0.370 41.752 42.059 0.105 0.000 0.903 293 L HN 0.206 nan 8.230 nan 0.000 0.435 294 R N -0.214 120.262 120.500 -0.040 0.000 2.090 294 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 294 R C 2.272 178.542 176.300 -0.049 0.000 1.110 294 R CA 1.043 57.104 56.100 -0.064 0.000 0.973 294 R CB -0.161 30.052 30.300 -0.146 0.000 0.869 294 R HN 0.289 nan 8.270 nan 0.000 0.440 295 I N 0.673 121.206 120.570 -0.063 0.000 2.394 295 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 295 I C 2.583 178.703 176.117 0.006 0.000 1.136 295 I CA 1.035 62.306 61.300 -0.048 0.000 1.425 295 I CB -0.116 37.835 38.000 -0.082 0.000 1.079 295 I HN 0.255 nan 8.210 nan 0.000 0.425 296 M N 0.746 120.376 119.600 0.050 0.000 2.108 296 M HA -0.261 4.218 4.480 -0.000 0.000 0.261 296 M C 1.618 177.938 176.300 0.034 0.000 1.066 296 M CA 2.021 57.359 55.300 0.063 0.000 1.107 296 M CB -0.179 32.489 32.600 0.114 0.000 1.356 296 M HN 0.136 nan 8.290 nan 0.000 0.406 297 D N 0.472 120.897 120.400 0.043 0.000 2.144 297 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 297 D C 1.909 178.258 176.300 0.081 0.000 0.978 297 D CA 1.410 55.442 54.000 0.053 0.000 0.833 297 D CB -0.341 40.484 40.800 0.042 0.000 0.961 297 D HN 0.480 nan 8.370 nan 0.000 0.470 298 I N 0.303 120.923 120.570 0.082 0.000 2.353 298 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 298 I C 2.342 178.591 176.117 0.221 0.000 1.119 298 I CA 0.455 61.849 61.300 0.157 0.000 1.417 298 I CB -0.116 37.949 38.000 0.108 0.000 1.078 298 I HN 0.041 nan 8.210 nan 0.000 0.421 299 C N 0.534 119.901 119.300 0.112 0.000 2.413 299 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 299 C C 2.785 177.826 174.990 0.084 0.000 1.248 299 C CA 1.166 60.235 59.018 0.085 0.000 1.742 299 C CB -1.000 26.751 27.740 0.018 0.000 2.017 299 C HN 0.534 nan 8.230 nan 0.000 0.481 300 E N -0.024 120.213 120.200 0.061 0.000 2.085 300 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 300 E C 1.950 178.587 176.600 0.062 0.000 0.994 300 E CA 1.607 58.031 56.400 0.041 0.000 0.801 300 E CB -0.255 29.471 29.700 0.044 0.000 0.743 300 E HN 0.806 nan 8.360 nan 0.000 0.453 301 H N -0.613 118.466 119.070 0.016 0.000 2.387 301 H HA -0.097 4.457 4.556 -0.004 0.000 0.299 301 H C 1.167 176.416 175.328 -0.131 0.000 1.090 301 H CA 2.229 58.239 56.048 -0.062 0.000 1.332 301 H CB -0.125 29.579 29.762 -0.097 0.000 1.386 301 H HN 0.276 nan 8.280 nan 0.000 0.516 302 H N -0.765 118.220 119.070 -0.142 0.000 2.539 302 H HA 0.109 4.662 4.556 -0.005 0.000 0.267 302 H C 0.647 175.903 175.328 -0.120 0.000 0.982 302 H CA 0.507 56.453 56.048 -0.170 0.000 1.146 302 H CB -0.048 29.679 29.762 -0.058 0.000 1.382 302 H HN 0.376 nan 8.280 nan 0.000 0.577 303 N N 0.026 118.715 118.700 -0.018 0.000 2.721 303 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 303 N C -0.852 174.658 175.510 -0.000 0.000 1.072 303 N CA 0.568 53.607 53.050 -0.018 0.000 0.710 303 N CB -0.893 37.570 38.487 -0.040 0.000 0.993 303 N HN 0.492 nan 8.380 nan 0.000 0.547 304 A N -0.026 122.806 122.820 0.019 0.000 2.306 304 A HA 0.610 4.930 4.320 -0.000 0.000 0.330 304 A C 0.168 177.747 177.584 -0.009 0.000 1.146 304 A CA -0.514 51.523 52.037 -0.000 0.000 0.827 304 A CB 0.814 19.810 19.000 -0.006 0.000 1.178 304 A HN 0.417 nan 8.150 nan 0.000 0.490 305 Q N -0.356 119.440 119.800 -0.007 0.000 2.260 305 Q HA 0.465 4.805 4.340 -0.000 0.000 0.242 305 Q C -1.221 174.779 176.000 0.000 0.000 0.932 305 Q CA -0.590 55.219 55.803 0.011 0.000 0.891 305 Q CB 1.727 30.508 28.738 0.071 0.000 1.222 305 Q HN 0.562 nan 8.270 nan 0.000 0.453 306 L N 2.570 123.804 121.223 0.019 0.000 2.319 306 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 306 L C -1.256 175.663 176.870 0.082 0.000 1.005 306 L CA 0.135 54.991 54.840 0.027 0.000 0.828 306 L CB 1.058 43.152 42.059 0.057 0.000 1.227 306 L HN 0.640 nan 8.230 nan 0.000 0.415 307 M N 7.421 127.054 119.600 0.054 0.000 1.986 307 M HA 0.380 4.860 4.480 -0.000 0.000 0.247 307 M C -2.474 173.839 176.300 0.022 0.000 0.851 307 M CA -1.472 53.902 55.300 0.123 0.000 0.785 307 M CB 1.301 34.066 32.600 0.276 0.000 1.554 307 M HN 0.353 nan 8.290 nan 0.000 0.361 308 P HA -0.001 nan 4.420 nan 0.000 0.268 308 P C -0.562 176.643 177.300 -0.159 0.000 1.204 308 P CA 0.103 63.000 63.100 -0.339 0.000 0.768 308 P CB 0.241 31.321 31.700 -1.033 0.000 0.842 309 H N 2.996 121.964 119.070 -0.170 0.000 3.094 309 H HA 0.043 4.599 4.556 -0.000 0.000 0.320 309 H C -0.043 175.318 175.328 0.055 0.000 1.000 309 H CA 0.834 56.861 56.048 -0.036 0.000 1.413 309 H CB -0.065 29.663 29.762 -0.055 0.000 1.405 309 H HN 0.186 nan 8.280 nan 0.000 0.586 310 N N 5.931 124.429 118.700 -0.337 0.000 2.727 310 N HA 0.095 4.835 4.740 -0.000 0.000 0.252 310 N C -2.028 173.347 175.510 -0.226 0.000 1.283 310 N CA -0.588 52.372 53.050 -0.151 0.000 0.782 310 N CB 0.193 38.680 38.487 0.000 0.000 1.199 310 N HN 0.683 nan 8.380 nan 0.000 0.520 311 W N 5.923 126.914 121.300 -0.514 0.000 2.258 311 W HA 0.364 5.024 4.660 0.000 0.000 0.287 311 W C -1.009 175.384 176.519 -0.210 0.000 1.024 311 W CA -0.329 56.793 57.345 -0.372 0.000 1.377 311 W CB 0.533 29.755 29.460 -0.397 0.000 1.351 311 W HN 0.271 nan 8.180 nan 0.000 0.334 312 K N 0.571 120.832 120.400 -0.232 0.000 2.367 312 K HA 0.471 4.791 4.320 -0.000 0.000 0.314 312 K C -0.033 176.429 176.600 -0.230 0.000 0.977 312 K CA 0.122 56.319 56.287 -0.150 0.000 0.829 312 K CB 0.779 33.232 32.500 -0.077 0.000 3.516 312 K HN -0.012 nan 8.250 nan 0.000 1.221 313 T N -0.925 113.521 114.554 -0.179 0.000 2.807 313 T HA 0.353 4.703 4.350 -0.000 0.000 0.277 313 T C 0.998 175.581 174.700 -0.195 0.000 1.006 313 T CA -0.050 61.948 62.100 -0.170 0.000 1.006 313 T CB 1.395 70.203 68.868 -0.099 0.000 1.274 313 T HN 0.511 nan 8.240 nan 0.000 0.569 314 G N 0.123 108.821 108.800 -0.170 0.000 2.470 314 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 314 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 314 G C 1.390 176.219 174.900 -0.118 0.000 1.121 314 G CA 0.599 45.606 45.100 -0.156 0.000 0.766 314 G HN 0.674 nan 8.290 nan 0.000 0.553 315 I N 0.712 121.222 120.570 -0.099 0.000 2.142 315 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 315 I C 2.955 179.006 176.117 -0.110 0.000 1.078 315 I CA 1.565 62.822 61.300 -0.071 0.000 1.343 315 I CB -0.640 37.333 38.000 -0.046 0.000 1.046 315 I HN 0.074 nan 8.210 nan 0.000 0.405 316 T N 0.854 115.316 114.554 -0.154 0.000 2.788 316 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 316 T C 2.081 176.579 174.700 -0.337 0.000 1.044 316 T CA 1.280 63.234 62.100 -0.245 0.000 1.139 316 T CB -0.343 68.407 68.868 -0.197 0.000 0.867 316 T HN 0.473 nan 8.240 nan 0.000 0.454 317 A N 1.763 124.406 122.820 -0.294 0.000 1.903 317 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 317 A C 2.665 180.190 177.584 -0.098 0.000 1.191 317 A CA 2.202 54.058 52.037 -0.302 0.000 0.638 317 A CB -1.266 17.537 19.000 -0.328 0.000 0.823 317 A HN 0.536 nan 8.150 nan 0.000 0.451 318 A N -0.443 122.348 122.820 -0.047 0.000 1.908 318 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 318 A C 2.518 180.156 177.584 0.091 0.000 1.181 318 A CA 2.290 54.368 52.037 0.069 0.000 0.627 318 A CB -1.031 18.013 19.000 0.074 0.000 0.818 318 A HN 1.178 nan 8.150 nan 0.000 0.445 319 A N -0.201 122.563 122.820 -0.093 0.000 1.902 319 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 319 A C 2.479 179.942 177.584 -0.203 0.000 1.181 319 A CA 2.033 53.972 52.037 -0.163 0.000 0.623 319 A CB -0.969 17.834 19.000 -0.329 0.000 0.818 319 A HN 1.094 nan 8.150 nan 0.000 0.443 320 A N -0.442 122.119 122.820 -0.432 0.000 2.015 320 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 320 A C 2.213 179.856 177.584 0.099 0.000 1.163 320 A CA 1.296 53.213 52.037 -0.200 0.000 0.646 320 A CB -0.414 18.464 19.000 -0.202 0.000 0.806 320 A HN 0.553 nan 8.150 nan 0.000 0.448 321 R N -1.163 119.394 120.500 0.096 0.000 2.066 321 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 321 R C 2.099 178.375 176.300 -0.039 0.000 1.131 321 R CA 1.521 57.642 56.100 0.035 0.000 0.955 321 R CB -0.493 29.810 30.300 0.005 0.000 0.851 321 R HN 0.673 nan 8.270 nan 0.000 0.432 322 H N -0.937 118.187 119.070 0.090 0.000 2.363 322 H HA -0.096 4.459 4.556 -0.000 0.000 0.301 322 H C 1.960 177.364 175.328 0.126 0.000 1.074 322 H CA 1.311 57.444 56.048 0.141 0.000 1.354 322 H CB -0.196 29.662 29.762 0.160 0.000 1.397 322 H HN 0.126 nan 8.280 nan 0.000 0.516 323 F N 1.548 121.565 119.950 0.112 0.000 2.146 323 F HA -0.070 4.456 4.527 -0.001 0.000 0.298 323 F C 2.557 178.399 175.800 0.069 0.000 1.096 323 F CA 1.294 59.345 58.000 0.085 0.000 1.275 323 F CB -0.533 38.560 39.000 0.155 0.000 1.008 323 F HN 0.071 nan 8.300 nan 0.000 0.480 324 G N 0.259 109.133 108.800 0.123 0.000 2.469 324 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 324 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 324 G C 1.581 176.410 174.900 -0.118 0.000 1.150 324 G CA 1.121 46.225 45.100 0.007 0.000 0.763 324 G HN 0.406 nan 8.290 nan 0.000 0.561 325 I N 0.253 120.741 120.570 -0.138 0.000 3.111 325 I HA 0.065 4.235 4.170 -0.000 0.000 0.272 325 I C 2.257 178.265 176.117 -0.181 0.000 1.268 325 I CA 0.468 61.652 61.300 -0.193 0.000 1.467 325 I CB 0.448 38.258 38.000 -0.317 0.000 1.087 325 I HN 0.037 nan 8.210 nan 0.000 0.467 326 V N -1.196 118.598 119.914 -0.199 0.000 2.949 326 V HA 0.001 4.121 4.120 -0.000 0.000 0.245 326 V C 1.224 177.176 176.094 -0.237 0.000 1.086 326 V CA 0.389 62.579 62.300 -0.182 0.000 1.097 326 V CB 0.043 31.752 31.823 -0.190 0.000 0.762 326 V HN 0.432 nan 8.190 nan 0.000 0.470 327 C N 3.340 122.382 119.300 -0.430 0.000 2.645 327 C HA 0.129 4.589 4.460 -0.000 0.000 0.451 327 C C 2.230 177.079 174.990 -0.234 0.000 1.018 327 C CA -0.445 58.311 59.018 -0.436 0.000 1.180 327 C CB -2.108 25.285 27.740 -0.577 0.000 1.563 327 C HN 0.708 nan 8.230 nan 0.000 0.551 328 H N 2.970 121.949 119.070 -0.152 0.000 2.491 328 H HA -0.112 4.444 4.556 -0.000 0.000 0.290 328 H C 1.708 176.996 175.328 -0.067 0.000 1.050 328 H CA 1.741 57.730 56.048 -0.099 0.000 1.309 328 H CB -0.412 29.302 29.762 -0.079 0.000 1.392 328 H HN 0.815 nan 8.280 nan 0.000 0.554 329 I N -0.514 119.709 120.570 -0.577 0.000 3.334 329 I HA 0.104 4.274 4.170 -0.000 0.000 0.282 329 I C -0.217 175.822 176.117 -0.130 0.000 1.313 329 I CA 0.065 61.179 61.300 -0.310 0.000 1.396 329 I CB 0.021 37.838 38.000 -0.305 0.000 1.054 329 I HN -0.066 nan 8.210 nan 0.000 0.495 330 S N 1.494 117.129 115.700 -0.108 0.000 2.474 330 S HA 0.178 4.648 4.470 -0.000 0.000 0.321 330 S C 0.769 175.344 174.600 -0.041 0.000 1.080 330 S CA -0.578 57.607 58.200 -0.025 0.000 1.106 330 S CB 2.062 65.273 63.200 0.019 0.000 0.984 330 S HN 0.387 nan 8.310 nan 0.000 0.464 331 E N 2.556 122.717 120.200 -0.066 0.000 2.077 331 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 331 E C -0.676 175.698 176.600 -0.377 0.000 0.989 331 E CA 1.428 57.668 56.400 -0.267 0.000 0.800 331 E CB 0.149 29.630 29.700 -0.365 0.000 0.746 331 E HN 0.679 nan 8.360 nan 0.000 0.452 332 Y N -1.067 119.271 120.300 0.064 0.000 2.633 332 Y HA 0.443 4.993 4.550 -0.001 0.000 0.339 332 Y C -0.155 175.802 175.900 0.094 0.000 1.045 332 Y CA -1.229 56.904 58.100 0.054 0.000 1.098 332 Y CB 1.846 40.369 38.460 0.104 0.000 1.296 332 Y HN -0.124 nan 8.280 nan 0.000 0.494 333 V N -2.178 117.850 119.914 0.191 0.000 3.102 333 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 333 V C -0.601 175.328 176.094 -0.274 0.000 1.135 333 V CA -1.313 61.047 62.300 0.100 0.000 1.022 333 V CB 1.836 33.748 31.823 0.148 0.000 1.056 333 V HN 0.836 nan 8.190 nan 0.000 0.436 334 E N 1.007 120.973 120.200 -0.390 0.000 2.384 334 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 334 E C -1.923 174.473 176.600 -0.339 0.000 1.012 334 E CA -0.209 55.691 56.400 -0.834 0.000 0.901 334 E CB 0.685 30.164 29.700 -0.368 0.000 0.967 334 E HN 0.758 nan 8.360 nan 0.000 0.435 335 Y N 4.144 124.128 120.300 -0.527 0.000 2.396 335 Y HA 0.281 4.830 4.550 -0.000 0.000 0.332 335 Y C -1.409 174.480 175.900 -0.017 0.000 1.034 335 Y CA -1.065 56.880 58.100 -0.258 0.000 1.057 335 Y CB 1.317 39.545 38.460 -0.387 0.000 1.220 335 Y HN 0.526 nan 8.280 nan 0.000 0.440 336 L N 6.859 127.900 121.223 -0.304 0.000 2.259 336 L HA 0.412 4.752 4.340 -0.000 0.000 0.288 336 L C -1.238 175.582 176.870 -0.084 0.000 1.051 336 L CA 0.010 54.742 54.840 -0.179 0.000 0.824 336 L CB 0.042 41.761 42.059 -0.567 0.000 1.206 336 L HN 0.685 nan 8.230 nan 0.000 0.429 337 H N 6.362 125.625 119.070 0.322 0.000 2.492 337 H HA 0.417 4.973 4.556 -0.000 0.000 0.345 337 H C -2.144 173.261 175.328 0.129 0.000 1.136 337 H CA -1.976 54.286 56.048 0.357 0.000 1.202 337 H CB 2.380 32.514 29.762 0.619 0.000 1.524 337 H HN 0.430 nan 8.280 nan 0.000 0.506 338 P HA -0.143 nan 4.420 nan 0.000 0.218 338 P C 0.713 177.994 177.300 -0.032 0.000 1.146 338 P CA 1.119 64.153 63.100 -0.110 0.000 0.813 338 P CB 0.391 31.945 31.700 -0.243 0.000 0.778 339 D N -1.942 118.462 120.400 0.007 0.000 2.263 339 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 339 D C 0.846 176.846 176.300 -0.499 0.000 0.971 339 D CA 1.006 54.756 54.000 -0.418 0.000 0.867 339 D CB -0.394 39.847 40.800 -0.931 0.000 0.929 339 D HN 0.261 nan 8.370 nan 0.000 0.492 340 F N -1.853 118.231 119.950 0.222 0.000 2.688 340 F HA 0.278 4.806 4.527 0.000 0.000 0.310 340 F C 0.176 176.221 175.800 0.409 0.000 1.098 340 F CA -0.710 57.444 58.000 0.257 0.000 1.228 340 F CB 0.374 39.536 39.000 0.271 0.000 1.042 340 F HN -0.099 nan 8.300 nan 0.000 0.557 341 W N 0.375 121.769 121.300 0.156 0.000 3.707 341 W HA 0.197 4.858 4.660 0.001 0.000 0.294 341 W C -1.095 175.431 176.519 0.010 0.000 1.248 341 W CA -0.499 56.910 57.345 0.108 0.000 1.217 341 W CB 1.202 30.678 29.460 0.028 0.000 1.306 341 W HN -0.220 nan 8.180 nan 0.000 0.532 342 N N 1.941 120.189 118.700 -0.753 0.000 2.251 342 N HA 0.165 4.905 4.740 -0.000 0.000 0.217 342 N C 0.767 175.899 175.510 -0.631 0.000 1.124 342 N CA -0.086 52.626 53.050 -0.563 0.000 0.843 342 N CB 0.564 38.815 38.487 -0.393 0.000 1.024 342 N HN 0.403 nan 8.380 nan 0.000 0.501 343 G N -0.452 107.801 108.800 -0.911 0.000 2.391 343 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.234 343 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.234 343 G C 0.976 175.777 174.900 -0.166 0.000 1.284 343 G CA -0.120 44.783 45.100 -0.329 0.000 0.873 343 G HN 0.110 nan 8.290 nan 0.000 0.549 344 T N 2.581 117.079 114.554 -0.093 0.000 2.684 344 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 344 T C 2.473 177.089 174.700 -0.140 0.000 1.036 344 T CA 1.230 63.281 62.100 -0.083 0.000 1.148 344 T CB -0.186 68.702 68.868 0.032 0.000 0.863 344 T HN 0.334 nan 8.240 nan 0.000 0.436 345 L N 0.514 121.705 121.223 -0.053 0.000 2.093 345 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 345 L C 2.923 179.702 176.870 -0.151 0.000 1.085 345 L CA 1.137 55.927 54.840 -0.083 0.000 0.755 345 L CB -1.020 41.049 42.059 0.016 0.000 0.904 345 L HN 0.290 nan 8.230 nan 0.000 0.435 346 T N -1.000 113.490 114.554 -0.106 0.000 2.788 346 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 346 T C 1.916 176.510 174.700 -0.176 0.000 1.044 346 T CA 1.104 63.129 62.100 -0.125 0.000 1.139 346 T CB -0.034 68.830 68.868 -0.006 0.000 0.867 346 T HN 0.294 nan 8.240 nan 0.000 0.454 347 Q N 0.378 120.058 119.800 -0.200 0.000 2.212 347 Q HA 0.125 4.465 4.340 -0.000 0.000 0.199 347 Q C 1.993 177.825 176.000 -0.280 0.000 0.950 347 Q CA 1.017 56.690 55.803 -0.218 0.000 0.863 347 Q CB 0.097 28.716 28.738 -0.198 0.000 0.944 347 Q HN 0.615 nan 8.270 nan 0.000 0.465 348 Q N -0.798 118.748 119.800 -0.423 0.000 2.322 348 Q HA 0.105 4.445 4.340 -0.000 0.000 0.250 348 Q C 1.726 177.311 176.000 -0.692 0.000 0.853 348 Q CA -0.163 55.262 55.803 -0.630 0.000 0.951 348 Q CB 0.453 28.588 28.738 -1.005 0.000 1.114 348 Q HN 0.081 nan 8.270 nan 0.000 0.523 349 L N 1.351 122.241 121.223 -0.554 0.000 2.093 349 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 349 L C 0.858 177.625 176.870 -0.173 0.000 1.085 349 L CA 1.414 56.070 54.840 -0.306 0.000 0.755 349 L CB -0.016 41.965 42.059 -0.129 0.000 0.904 349 L HN 0.124 nan 8.230 nan 0.000 0.435 350 T N -2.201 112.249 114.554 -0.174 0.000 2.912 350 T HA 0.593 4.943 4.350 -0.000 0.000 0.288 350 T C -0.395 174.236 174.700 -0.114 0.000 1.030 350 T CA -0.792 61.239 62.100 -0.115 0.000 1.020 350 T CB 1.650 70.461 68.868 -0.094 0.000 1.056 350 T HN 0.040 nan 8.240 nan 0.000 0.480 351 L N 1.756 122.934 121.223 -0.074 0.000 2.334 351 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 351 L C 0.925 177.767 176.870 -0.046 0.000 1.020 351 L CA -1.041 53.761 54.840 -0.063 0.000 0.812 351 L CB 0.966 43.000 42.059 -0.041 0.000 1.264 351 L HN 0.904 nan 8.230 nan 0.000 0.439 352 N N 1.430 120.103 118.700 -0.045 0.000 2.758 352 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 352 N C -0.441 175.057 175.510 -0.021 0.000 1.076 352 N CA 0.242 53.276 53.050 -0.027 0.000 0.696 352 N CB -0.139 38.342 38.487 -0.011 0.000 0.979 352 N HN 0.644 nan 8.380 nan 0.000 0.550 353 E N 1.215 121.388 120.200 -0.045 0.000 2.465 353 E HA 0.084 4.434 4.350 -0.000 0.000 0.260 353 E C -1.639 174.971 176.600 0.016 0.000 0.980 353 E CA -0.661 55.716 56.400 -0.039 0.000 0.927 353 E CB 0.283 29.900 29.700 -0.138 0.000 0.934 353 E HN 0.323 nan 8.360 nan 0.000 0.459 354 P HA 0.009 nan 4.420 nan 0.000 0.267 354 P C -0.269 177.132 177.300 0.168 0.000 1.200 354 P CA -0.096 63.052 63.100 0.080 0.000 0.772 354 P CB 0.598 32.337 31.700 0.065 0.000 0.855 355 K N 2.422 122.888 120.400 0.109 0.000 2.118 355 K HA 0.339 4.659 4.320 -0.000 0.000 0.267 355 K C -0.254 176.355 176.600 0.014 0.000 0.991 355 K CA -0.509 55.838 56.287 0.100 0.000 0.916 355 K CB 0.120 32.635 32.500 0.025 0.000 1.041 355 K HN 0.326 nan 8.250 nan 0.000 0.455 356 I N 4.982 125.470 120.570 -0.137 0.000 2.505 356 I HA 0.148 4.317 4.170 -0.000 0.000 0.287 356 I C -0.208 175.849 176.117 -0.101 0.000 1.104 356 I CA 0.137 61.334 61.300 -0.171 0.000 1.387 356 I CB 0.076 37.847 38.000 -0.380 0.000 1.404 356 I HN 0.433 nan 8.210 nan 0.000 0.528 357 I N 6.160 126.701 120.570 -0.049 0.000 2.418 357 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 357 I C 0.140 176.247 176.117 -0.016 0.000 1.008 357 I CA -0.416 60.863 61.300 -0.034 0.000 1.104 357 I CB 1.463 39.449 38.000 -0.024 0.000 1.264 357 I HN 0.568 nan 8.210 nan 0.000 0.438 358 D N 5.307 125.698 120.400 -0.015 0.000 2.737 358 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 358 D C 1.170 177.484 176.300 0.023 0.000 1.155 358 D CA 1.726 55.726 54.000 0.001 0.000 0.667 358 D CB -0.666 40.135 40.800 0.002 0.000 1.060 358 D HN 1.116 nan 8.370 nan 0.000 0.427 359 G N -2.310 106.508 108.800 0.031 0.000 2.184 359 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.264 359 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.264 359 G C 0.437 175.420 174.900 0.139 0.000 0.975 359 G CA 0.825 45.991 45.100 0.109 0.000 0.642 359 G HN 1.369 nan 8.290 nan 0.000 0.536 360 A N -0.214 122.643 122.820 0.061 0.000 2.330 360 A HA 0.909 5.229 4.320 -0.000 0.000 0.329 360 A C 0.009 177.591 177.584 -0.005 0.000 1.135 360 A CA -0.310 51.741 52.037 0.023 0.000 0.817 360 A CB 1.065 20.063 19.000 -0.004 0.000 1.269 360 A HN 1.668 nan 8.150 nan 0.000 0.469 361 I N -1.224 119.313 120.570 -0.055 0.000 2.466 361 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 361 I C -0.538 175.531 176.117 -0.079 0.000 1.026 361 I CA -0.607 60.650 61.300 -0.072 0.000 1.078 361 I CB 1.891 39.810 38.000 -0.133 0.000 1.249 361 I HN 0.488 nan 8.210 nan 0.000 0.429 362 E N 5.287 125.456 120.200 -0.051 0.000 2.384 362 E HA 0.179 4.528 4.350 -0.000 0.000 0.266 362 E C -0.606 175.951 176.600 -0.071 0.000 1.012 362 E CA -0.159 56.207 56.400 -0.057 0.000 0.901 362 E CB 2.155 31.837 29.700 -0.030 0.000 0.967 362 E HN 0.509 nan 8.360 nan 0.000 0.435 363 V N 3.103 122.949 119.914 -0.113 0.000 2.350 363 V HA 0.100 4.220 4.120 -0.000 0.000 0.276 363 V C 0.654 176.709 176.094 -0.064 0.000 1.028 363 V CA -0.638 61.568 62.300 -0.156 0.000 0.860 363 V CB 1.037 32.677 31.823 -0.304 0.000 0.990 363 V HN 0.672 nan 8.190 nan 0.000 0.453 364 S N 2.471 118.177 115.700 0.011 0.000 2.617 364 S HA 0.208 4.678 4.470 -0.000 0.000 0.269 364 S C 0.618 175.338 174.600 0.201 0.000 1.292 364 S CA -0.311 57.941 58.200 0.088 0.000 1.010 364 S CB 1.167 64.415 63.200 0.080 0.000 0.944 364 S HN 0.867 nan 8.310 nan 0.000 0.536 365 D N 0.292 120.801 120.400 0.182 0.000 2.352 365 D HA 0.030 4.670 4.640 -0.000 0.000 0.236 365 D C -0.085 176.282 176.300 0.111 0.000 1.148 365 D CA -0.281 53.832 54.000 0.188 0.000 0.844 365 D CB -0.178 40.717 40.800 0.159 0.000 0.933 365 D HN 0.426 nan 8.370 nan 0.000 0.507 366 K N 1.615 122.086 120.400 0.118 0.000 2.484 366 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 366 K C -2.294 174.343 176.600 0.063 0.000 1.013 366 K CA -1.127 55.208 56.287 0.080 0.000 1.029 366 K CB 0.442 32.993 32.500 0.084 0.000 0.902 366 K HN 0.097 nan 8.250 nan 0.000 0.481 367 P HA -0.091 nan 4.420 nan 0.000 0.266 367 P C 0.432 177.713 177.300 -0.030 0.000 1.193 367 P CA 0.548 63.639 63.100 -0.015 0.000 0.770 367 P CB 0.556 32.243 31.700 -0.021 0.000 0.836 368 G N 1.551 110.313 108.800 -0.064 0.000 2.552 368 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 368 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 368 G C 0.663 175.427 174.900 -0.226 0.000 1.234 368 G CA 0.086 45.130 45.100 -0.092 0.000 0.944 368 G HN 0.487 nan 8.290 nan 0.000 0.568 369 L N 1.959 123.081 121.223 -0.168 0.000 2.478 369 L HA 0.332 4.672 4.340 -0.000 0.000 0.223 369 L C 2.295 179.206 176.870 0.069 0.000 1.140 369 L CA 0.999 55.716 54.840 -0.204 0.000 0.842 369 L CB -0.590 41.434 42.059 -0.059 0.000 0.953 369 L HN 2.073 nan 8.230 nan 0.000 0.452 370 G N 1.441 110.279 108.800 0.063 0.000 2.246 370 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 370 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 370 G C 0.086 175.036 174.900 0.084 0.000 1.055 370 G CA -0.125 45.039 45.100 0.108 0.000 0.851 370 G HN 0.310 nan 8.290 nan 0.000 0.500 371 I N 0.063 120.668 120.570 0.058 0.000 2.441 371 I HA 0.300 4.469 4.170 -0.000 0.000 0.287 371 I C 0.720 176.863 176.117 0.044 0.000 1.049 371 I CA -0.106 61.223 61.300 0.048 0.000 1.381 371 I CB 1.388 39.417 38.000 0.049 0.000 1.409 371 I HN 0.215 nan 8.210 nan 0.000 0.523 372 E N 6.587 126.804 120.200 0.028 0.000 2.121 372 E HA 0.287 4.637 4.350 -0.000 0.000 0.255 372 E C -1.219 175.383 176.600 0.004 0.000 0.906 372 E CA -0.893 55.521 56.400 0.023 0.000 0.745 372 E CB 1.094 30.802 29.700 0.013 0.000 1.155 372 E HN 0.380 nan 8.360 nan 0.000 0.424 373 L N 4.292 125.523 121.223 0.014 0.000 2.371 373 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 373 L C 0.160 177.001 176.870 -0.049 0.000 1.124 373 L CA -0.088 54.730 54.840 -0.036 0.000 0.816 373 L CB 0.952 42.968 42.059 -0.073 0.000 1.129 373 L HN 0.427 nan 8.230 nan 0.000 0.448 374 N N 5.099 123.764 118.700 -0.059 0.000 2.671 374 N HA 0.016 4.756 4.740 -0.000 0.000 0.274 374 N C 1.105 176.602 175.510 -0.023 0.000 1.188 374 N CA -0.037 52.997 53.050 -0.027 0.000 1.065 374 N CB 0.034 38.502 38.487 -0.032 0.000 1.415 374 N HN 0.577 nan 8.380 nan 0.000 0.511 375 I N 1.008 121.538 120.570 -0.068 0.000 2.151 375 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 375 I C 1.949 178.037 176.117 -0.049 0.000 1.080 375 I CA 1.201 62.426 61.300 -0.125 0.000 1.339 375 I CB -0.490 37.491 38.000 -0.031 0.000 1.039 375 I HN 0.560 nan 8.210 nan 0.000 0.409 376 E N 0.341 120.549 120.200 0.013 0.000 2.058 376 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 376 E C 2.176 178.802 176.600 0.043 0.000 0.997 376 E CA 1.515 57.934 56.400 0.031 0.000 0.801 376 E CB -0.299 29.427 29.700 0.043 0.000 0.746 376 E HN 0.406 nan 8.360 nan 0.000 0.450 377 F N 1.354 121.264 119.950 -0.066 0.000 2.069 377 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 377 F C 2.224 177.980 175.800 -0.073 0.000 1.113 377 F CA 1.350 59.311 58.000 -0.065 0.000 1.214 377 F CB -0.387 38.570 39.000 -0.072 0.000 0.978 377 F HN -0.197 nan 8.300 nan 0.000 0.474 378 V N 0.510 120.389 119.914 -0.059 0.000 2.343 378 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 378 V C 2.239 178.234 176.094 -0.165 0.000 1.051 378 V CA 2.321 64.518 62.300 -0.172 0.000 1.036 378 V CB -0.830 30.856 31.823 -0.228 0.000 0.654 378 V HN 0.379 nan 8.190 nan 0.000 0.451 379 E N -0.157 119.980 120.200 -0.104 0.000 2.106 379 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 379 E C 2.295 178.843 176.600 -0.086 0.000 0.984 379 E CA 1.287 57.660 56.400 -0.046 0.000 0.806 379 E CB -0.143 29.558 29.700 0.002 0.000 0.750 379 E HN 0.692 nan 8.360 nan 0.000 0.458 380 Q N 1.180 120.896 119.800 -0.140 0.000 2.123 380 Q HA -0.131 4.209 4.340 -0.000 0.000 0.199 380 Q C 2.308 178.174 176.000 -0.224 0.000 0.966 380 Q CA 1.812 57.519 55.803 -0.160 0.000 0.845 380 Q CB 0.173 28.815 28.738 -0.159 0.000 0.907 380 Q HN 0.308 nan 8.270 nan 0.000 0.439 381 V N -1.265 118.432 119.914 -0.363 0.000 2.446 381 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 381 V C 2.417 178.405 176.094 -0.177 0.000 1.039 381 V CA 1.716 63.807 62.300 -0.348 0.000 1.045 381 V CB -1.389 30.084 31.823 -0.582 0.000 0.681 381 V HN 0.493 nan 8.190 nan 0.000 0.459 382 T N -2.336 112.138 114.554 -0.132 0.000 2.896 382 T HA 0.280 4.630 4.350 -0.000 0.000 0.263 382 T C 1.939 176.617 174.700 -0.037 0.000 1.050 382 T CA 1.812 63.880 62.100 -0.053 0.000 1.140 382 T CB -0.051 68.813 68.868 -0.008 0.000 0.877 382 T HN 1.603 nan 8.240 nan 0.000 0.457 383 G N 0.292 109.065 108.800 -0.045 0.000 2.241 383 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.244 383 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.244 383 G C 0.141 175.037 174.900 -0.007 0.000 0.998 383 G CA 0.735 45.818 45.100 -0.028 0.000 0.621 383 G HN 1.283 nan 8.290 nan 0.000 0.519 384 H N 1.228 120.302 119.070 0.007 0.000 2.502 384 H HA 0.800 5.355 4.556 -0.000 0.000 0.338 384 H C 0.680 176.036 175.328 0.045 0.000 1.155 384 H CA 0.098 56.160 56.048 0.023 0.000 1.237 384 H CB 0.893 30.672 29.762 0.028 0.000 1.534 384 H HN 0.610 nan 8.280 nan 0.000 0.523 385 K N 1.751 122.176 120.400 0.042 0.000 2.382 385 K HA 0.214 4.534 4.320 -0.000 0.000 0.275 385 K C -0.942 175.718 176.600 0.100 0.000 1.009 385 K CA -0.271 56.054 56.287 0.064 0.000 0.970 385 K CB 0.299 32.819 32.500 0.034 0.000 0.934 385 K HN 0.507 nan 8.250 nan 0.000 0.479 386 F N 0.000 119.927 119.950 -0.038 0.000 2.286 386 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 386 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 386 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574