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 3i9v_1_G DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.911 175.900 0.018 0.000 1.272 26 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 26 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 27 P HA 0.102 nan 4.420 nan 0.000 0.253 27 P C 0.695 178.060 177.300 0.109 0.000 1.281 27 P CA 0.971 64.141 63.100 0.117 0.000 0.792 27 P CB 0.513 32.257 31.700 0.073 0.000 1.193 28 D N -0.625 119.874 120.400 0.165 0.000 2.490 28 D HA 0.115 4.755 4.640 0.000 0.000 0.244 28 D C 0.770 177.164 176.300 0.158 0.000 0.979 28 D CA 0.433 54.521 54.000 0.147 0.000 0.924 28 D CB 0.178 41.061 40.800 0.138 0.000 1.075 28 D HN 0.009 nan 8.370 nan 0.000 0.488 29 A N 2.506 125.473 122.820 0.246 0.000 2.276 29 A HA 0.499 4.819 4.320 0.000 0.000 0.316 29 A C -2.402 175.173 177.584 -0.014 0.000 1.229 29 A CA -1.203 50.853 52.037 0.032 0.000 0.851 29 A CB 0.659 19.527 19.000 -0.219 0.000 1.165 29 A HN -0.102 nan 8.150 nan 0.000 0.513 30 P HA 0.076 nan 4.420 nan 0.000 0.264 30 P C -0.177 177.110 177.300 -0.022 0.000 1.193 30 P CA 0.160 63.262 63.100 0.004 0.000 0.763 30 P CB 0.647 32.340 31.700 -0.011 0.000 0.810 31 V N 3.592 123.524 119.914 0.030 0.000 2.508 31 V HA 0.193 4.313 4.120 0.000 0.000 0.281 31 V C 0.961 177.033 176.094 -0.037 0.000 1.041 31 V CA -0.093 62.185 62.300 -0.036 0.000 1.016 31 V CB 0.534 32.319 31.823 -0.063 0.000 0.984 31 V HN 0.706 nan 8.190 nan 0.000 0.478 32 A N 7.396 130.156 122.820 -0.101 0.000 2.354 32 A HA 0.672 4.992 4.320 0.000 0.000 0.281 32 A C -0.588 176.884 177.584 -0.187 0.000 1.174 32 A CA -0.355 51.611 52.037 -0.118 0.000 0.828 32 A CB -0.145 18.784 19.000 -0.119 0.000 1.099 32 A HN 0.699 nan 8.150 nan 0.000 0.516 33 L N 1.821 122.904 121.223 -0.233 0.000 2.322 33 L HA 0.580 4.920 4.340 0.000 0.000 0.269 33 L C 0.221 176.935 176.870 -0.259 0.000 1.012 33 L CA -1.218 53.434 54.840 -0.313 0.000 0.815 33 L CB 0.346 42.109 42.059 -0.493 0.000 1.295 33 L HN 0.396 nan 8.230 nan 0.000 0.438 34 K N 1.817 122.111 120.400 -0.177 0.000 2.319 34 K HA 0.180 4.500 4.320 0.000 0.000 0.265 34 K C -1.704 174.837 176.600 -0.098 0.000 1.000 34 K CA -1.662 54.547 56.287 -0.131 0.000 0.943 34 K CB 0.334 32.800 32.500 -0.056 0.000 0.950 34 K HN 0.417 nan 8.250 nan 0.000 0.485 35 P HA -0.083 nan 4.420 nan 0.000 0.225 35 P C 0.826 178.278 177.300 0.253 0.000 1.148 35 P CA 1.115 64.184 63.100 -0.051 0.000 0.779 35 P CB 0.332 31.823 31.700 -0.349 0.000 0.780 36 R N -1.811 118.801 120.500 0.186 0.000 2.280 36 R HA 0.152 4.492 4.340 0.000 0.000 0.195 36 R C 0.861 177.343 176.300 0.303 0.000 0.935 36 R CA -0.388 55.837 56.100 0.209 0.000 1.033 36 R CB -0.798 29.587 30.300 0.141 0.000 0.964 36 R HN 0.006 nan 8.270 nan 0.000 0.489 37 F N 1.410 121.470 119.950 0.184 0.000 2.641 37 F HA -0.180 4.347 4.527 0.000 0.000 0.350 37 F C 0.061 176.044 175.800 0.305 0.000 1.120 37 F CA 0.722 58.824 58.000 0.170 0.000 1.348 37 F CB 0.363 39.428 39.000 0.109 0.000 1.005 37 F HN 0.178 nan 8.300 nan 0.000 0.621 38 H N 4.448 122.774 119.070 -1.240 0.000 2.724 38 H HA 0.399 4.955 4.556 0.000 0.000 0.278 38 H C 0.566 175.148 175.328 -1.242 0.000 1.159 38 H CA -0.442 55.037 56.048 -0.949 0.000 1.254 38 H CB 0.201 29.657 29.762 -0.510 0.000 1.412 38 H HN 0.786 nan 8.280 nan 0.000 0.488 39 G N 1.631 110.083 108.800 -0.580 0.000 2.971 39 G HA2 0.172 4.132 3.960 0.000 0.000 0.235 39 G HA3 0.172 4.132 3.960 0.000 0.000 0.235 39 G C -0.391 174.525 174.900 0.028 0.000 1.351 39 G CA -1.033 43.968 45.100 -0.165 0.000 1.039 39 G HN 0.532 nan 8.290 nan 0.000 0.563 40 R N 0.371 120.950 120.500 0.132 0.000 2.480 40 R HA -0.006 4.334 4.340 0.000 0.000 0.303 40 R C -0.356 175.959 176.300 0.026 0.000 0.985 40 R CA -0.245 55.948 56.100 0.154 0.000 1.051 40 R CB -0.369 30.011 30.300 0.132 0.000 0.935 40 R HN 0.609 nan 8.270 nan 0.000 0.410 41 H N 1.394 120.402 119.070 -0.102 0.000 3.092 41 H HA 0.027 4.583 4.556 0.000 0.000 0.332 41 H C 0.206 175.479 175.328 -0.092 0.000 1.029 41 H CA 0.553 56.523 56.048 -0.130 0.000 1.376 41 H CB 0.449 30.147 29.762 -0.107 0.000 1.329 41 H HN 0.466 nan 8.280 nan 0.000 0.598 42 V N 2.717 122.607 119.914 -0.039 0.000 2.709 42 V HA 0.493 4.613 4.120 0.000 0.000 0.308 42 V C -0.710 175.371 176.094 -0.022 0.000 1.062 42 V CA -1.104 61.184 62.300 -0.020 0.000 0.901 42 V CB 1.653 33.408 31.823 -0.113 0.000 1.003 42 V HN 0.602 nan 8.190 nan 0.000 0.425 43 L N 5.128 126.356 121.223 0.007 0.000 2.312 43 L HA 0.683 5.023 4.340 0.000 0.000 0.281 43 L C 0.843 177.688 176.870 -0.041 0.000 1.070 43 L CA -0.097 54.711 54.840 -0.053 0.000 0.805 43 L CB 1.707 43.716 42.059 -0.082 0.000 1.174 43 L HN 0.987 nan 8.230 nan 0.000 0.434 44 T N 0.149 114.654 114.554 -0.081 0.000 2.948 44 T HA 0.690 5.040 4.350 0.000 0.000 0.285 44 T C -0.127 174.501 174.700 -0.120 0.000 1.019 44 T CA -1.024 61.032 62.100 -0.074 0.000 1.013 44 T CB 1.782 70.598 68.868 -0.086 0.000 1.117 44 T HN 0.531 nan 8.240 nan 0.000 0.533 45 R N -0.030 120.407 120.500 -0.105 0.000 2.873 45 R HA 0.502 4.842 4.340 0.000 0.000 0.264 45 R C 0.056 176.256 176.300 -0.166 0.000 1.026 45 R CA -1.074 54.950 56.100 -0.128 0.000 1.002 45 R CB 1.009 31.290 30.300 -0.031 0.000 1.174 45 R HN 0.672 nan 8.270 nan 0.000 0.488 46 H N 0.477 119.548 119.070 0.002 0.000 2.408 46 H HA 0.091 4.648 4.556 0.000 0.000 0.345 46 H C -1.517 173.815 175.328 0.006 0.000 1.547 46 H CA -1.655 54.395 56.048 0.003 0.000 1.447 46 H CB 0.289 30.050 29.762 -0.001 0.000 1.686 46 H HN 0.359 nan 8.280 nan 0.000 0.625 47 P HA -0.109 nan 4.420 nan 0.000 0.214 47 P C 0.849 178.190 177.300 0.067 0.000 1.162 47 P CA 1.314 64.463 63.100 0.081 0.000 0.879 47 P CB 0.135 31.871 31.700 0.061 0.000 0.786 48 N N -0.959 117.781 118.700 0.068 0.000 2.242 48 N HA -0.152 4.588 4.740 0.000 0.000 0.193 48 N C 1.443 176.981 175.510 0.046 0.000 1.000 48 N CA 1.995 55.070 53.050 0.042 0.000 0.885 48 N CB -0.950 37.550 38.487 0.022 0.000 0.988 48 N HN 0.322 nan 8.380 nan 0.000 0.444 49 G N -2.388 106.454 108.800 0.069 0.000 2.194 49 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 49 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 49 G C -0.167 174.760 174.900 0.045 0.000 0.987 49 G CA -0.204 44.923 45.100 0.045 0.000 0.635 49 G HN 0.156 nan 8.290 nan 0.000 0.520 50 L N 1.799 123.071 121.223 0.082 0.000 2.485 50 L HA 0.281 4.621 4.340 0.000 0.000 0.275 50 L C 1.086 178.000 176.870 0.074 0.000 1.207 50 L CA 0.310 55.203 54.840 0.088 0.000 0.855 50 L CB 0.056 42.205 42.059 0.149 0.000 1.114 50 L HN 0.383 nan 8.230 nan 0.000 0.485 51 E N 2.960 123.171 120.200 0.018 0.000 2.392 51 E HA -0.003 4.347 4.350 0.000 0.000 0.264 51 E C 0.561 177.124 176.600 -0.062 0.000 1.024 51 E CA -0.229 56.151 56.400 -0.034 0.000 0.903 51 E CB 0.888 30.572 29.700 -0.027 0.000 0.963 51 E HN 0.382 nan 8.360 nan 0.000 0.432 52 K N 0.818 121.097 120.400 -0.201 0.000 2.211 52 K HA -0.062 4.258 4.320 0.000 0.000 0.203 52 K C 0.917 177.467 176.600 -0.084 0.000 1.050 52 K CA 0.246 56.376 56.287 -0.263 0.000 0.945 52 K CB 0.001 32.279 32.500 -0.369 0.000 0.732 52 K HN 0.463 nan 8.250 nan 0.000 0.451 53 C N 2.198 121.444 119.300 -0.090 0.000 2.648 53 C HA 0.122 4.582 4.460 0.000 0.000 0.419 53 C C 1.339 176.329 174.990 0.000 0.000 1.352 53 C CA -0.567 58.401 59.018 -0.082 0.000 1.816 53 C CB -0.854 26.785 27.740 -0.169 0.000 2.598 53 C HN 0.465 nan 8.230 nan 0.000 0.598 54 I N 3.843 124.413 120.570 0.001 0.000 3.654 54 I HA 0.371 4.541 4.170 0.000 0.000 0.337 54 I C 1.242 177.363 176.117 0.006 0.000 1.568 54 I CA 0.109 61.428 61.300 0.032 0.000 1.115 54 I CB -0.643 37.376 38.000 0.032 0.000 1.300 54 I HN 0.826 nan 8.210 nan 0.000 0.471 55 G N 2.561 111.355 108.800 -0.011 0.000 2.447 55 G HA2 -0.367 3.593 3.960 0.000 0.000 0.293 55 G HA3 -0.367 3.593 3.960 0.000 0.000 0.293 55 G C 0.967 175.857 174.900 -0.017 0.000 0.894 55 G CA 0.731 45.820 45.100 -0.018 0.000 1.066 55 G HN 0.951 nan 8.290 nan 0.000 0.503 56 C N -2.170 117.125 119.300 -0.008 0.000 2.468 56 C HA 0.503 4.963 4.460 0.000 0.000 0.277 56 C C 2.064 177.051 174.990 -0.004 0.000 1.400 56 C CA 0.799 59.812 59.018 -0.008 0.000 1.770 56 C CB -0.482 27.256 27.740 -0.004 0.000 1.905 56 C HN 1.908 nan 8.230 nan 0.000 0.519 57 S N -0.643 115.069 115.700 0.020 0.000 3.698 57 S HA -0.149 4.321 4.470 0.000 0.000 0.338 57 S C 0.422 175.033 174.600 0.017 0.000 1.089 57 S CA 0.629 58.846 58.200 0.027 0.000 0.991 57 S CB -1.620 61.565 63.200 -0.025 0.000 0.909 57 S HN 0.723 nan 8.310 nan 0.000 0.485 58 L N 1.047 122.284 121.223 0.024 0.000 2.249 58 L HA 0.155 4.495 4.340 0.000 0.000 0.207 58 L C 2.700 179.584 176.870 0.024 0.000 1.090 58 L CA 2.017 56.866 54.840 0.015 0.000 0.802 58 L CB -1.264 40.799 42.059 0.008 0.000 0.947 58 L HN 0.919 nan 8.230 nan 0.000 0.453 59 C N -1.851 117.477 119.300 0.046 0.000 2.429 59 C HA -0.006 4.454 4.460 0.000 0.000 0.277 59 C C 2.827 177.841 174.990 0.039 0.000 1.262 59 C CA 0.327 59.377 59.018 0.053 0.000 1.733 59 C CB -1.684 26.123 27.740 0.111 0.000 2.010 59 C HN 0.466 nan 8.230 nan 0.000 0.483 60 A N 1.472 124.318 122.820 0.043 0.000 1.933 60 A HA 0.239 4.559 4.320 0.000 0.000 0.218 60 A C 2.511 180.112 177.584 0.028 0.000 1.175 60 A CA 2.137 54.180 52.037 0.011 0.000 0.628 60 A CB -1.117 17.871 19.000 -0.020 0.000 0.814 60 A HN 0.914 nan 8.150 nan 0.000 0.444 61 A N -0.512 122.323 122.820 0.024 0.000 2.015 61 A HA 0.266 4.586 4.320 0.000 0.000 0.219 61 A C 2.223 179.834 177.584 0.044 0.000 1.163 61 A CA 1.706 53.764 52.037 0.035 0.000 0.646 61 A CB -0.582 18.427 19.000 0.016 0.000 0.806 61 A HN 1.027 nan 8.150 nan 0.000 0.448 62 A N -1.714 121.119 122.820 0.022 0.000 2.238 62 A HA 0.201 4.521 4.320 0.000 0.000 0.210 62 A C 1.127 178.699 177.584 -0.020 0.000 1.179 62 A CA 0.442 52.483 52.037 0.006 0.000 0.827 62 A CB -0.956 18.042 19.000 -0.002 0.000 0.856 62 A HN 0.620 nan 8.150 nan 0.000 0.488 63 C N 2.094 121.380 119.300 -0.024 0.000 2.624 63 C HA 0.378 4.838 4.460 0.000 0.000 0.397 63 C C -0.866 174.003 174.990 -0.202 0.000 1.331 63 C CA -1.318 57.651 59.018 -0.082 0.000 1.716 63 C CB 0.053 27.755 27.740 -0.064 0.000 2.452 63 C HN 0.430 nan 8.230 nan 0.000 0.586 64 P HA 0.069 nan 4.420 nan 0.000 0.230 64 P C 0.594 177.552 177.300 -0.569 0.000 1.158 64 P CA 1.170 64.077 63.100 -0.322 0.000 0.769 64 P CB 0.122 31.718 31.700 -0.174 0.000 0.807 65 A N -2.084 120.446 122.820 -0.483 0.000 2.508 65 A HA 0.240 4.560 4.320 0.000 0.000 0.257 65 A C -0.350 177.063 177.584 -0.284 0.000 1.226 65 A CA -0.475 51.339 52.037 -0.373 0.000 0.947 65 A CB -0.706 18.197 19.000 -0.162 0.000 1.079 65 A HN -0.053 nan 8.150 nan 0.000 0.531 66 Y N -1.921 118.371 120.300 -0.014 0.000 2.981 66 Y HA -0.277 4.273 4.550 0.000 0.000 0.204 66 Y C 1.208 177.099 175.900 -0.015 0.000 1.265 66 Y CA 0.220 58.314 58.100 -0.011 0.000 0.941 66 Y CB -2.238 36.225 38.460 0.005 0.000 1.254 66 Y HN 0.478 nan 8.280 nan 0.000 0.469 67 A N -0.284 122.555 122.820 0.033 0.000 2.538 67 A HA 0.595 4.915 4.320 0.000 0.000 0.269 67 A C 0.382 177.917 177.584 -0.083 0.000 1.231 67 A CA -0.117 51.904 52.037 -0.027 0.000 0.948 67 A CB 0.348 19.291 19.000 -0.094 0.000 1.110 67 A HN 0.380 nan 8.150 nan 0.000 0.529 68 I N -0.521 120.014 120.570 -0.059 0.000 2.466 68 I HA 0.355 4.525 4.170 0.000 0.000 0.289 68 I C -1.164 174.920 176.117 -0.055 0.000 1.026 68 I CA -0.808 60.405 61.300 -0.145 0.000 1.078 68 I CB 1.667 39.552 38.000 -0.193 0.000 1.249 68 I HN 0.214 nan 8.210 nan 0.000 0.429 69 Y N 6.318 126.490 120.300 -0.214 0.000 2.341 69 Y HA 0.660 5.210 4.550 0.000 0.000 0.338 69 Y C -0.888 174.928 175.900 -0.140 0.000 0.965 69 Y CA -0.603 57.417 58.100 -0.133 0.000 1.108 69 Y CB 1.585 39.988 38.460 -0.095 0.000 1.180 69 Y HN 0.262 nan 8.280 nan 0.000 0.458 70 V N 5.563 125.280 119.914 -0.329 0.000 2.483 70 V HA 0.383 4.503 4.120 0.000 0.000 0.297 70 V C -0.901 175.085 176.094 -0.179 0.000 1.027 70 V CA -1.051 61.175 62.300 -0.123 0.000 0.855 70 V CB 1.670 33.495 31.823 0.004 0.000 0.995 70 V HN 0.708 nan 8.190 nan 0.000 0.424 71 E N 6.559 126.746 120.200 -0.022 0.000 2.129 71 E HA 0.411 4.761 4.350 0.000 0.000 0.268 71 E C -2.580 173.984 176.600 -0.060 0.000 0.900 71 E CA -1.669 54.715 56.400 -0.026 0.000 0.755 71 E CB 2.861 32.594 29.700 0.055 0.000 1.117 71 E HN 0.474 nan 8.360 nan 0.000 0.410 72 P HA 0.423 nan 4.420 nan 0.000 0.282 72 P C -1.127 176.006 177.300 -0.279 0.000 1.287 72 P CA -0.451 62.541 63.100 -0.179 0.000 0.792 72 P CB 1.151 32.773 31.700 -0.129 0.000 1.163 73 A N -0.707 121.841 122.820 -0.453 0.000 2.605 73 A HA 0.420 4.740 4.320 0.000 0.000 0.294 73 A C -1.241 176.098 177.584 -0.408 0.000 1.062 73 A CA -0.579 51.128 52.037 -0.551 0.000 0.682 73 A CB 0.875 19.238 19.000 -1.062 0.000 1.278 73 A HN 0.528 nan 8.150 nan 0.000 0.410 74 E N 1.901 122.038 120.200 -0.104 0.000 2.115 74 E HA 0.257 4.607 4.350 0.000 0.000 0.282 74 E C -0.200 176.554 176.600 0.256 0.000 0.987 74 E CA -0.671 55.762 56.400 0.056 0.000 0.797 74 E CB 0.427 30.151 29.700 0.040 0.000 1.086 74 E HN 0.620 nan 8.360 nan 0.000 0.397 75 N N 3.129 122.032 118.700 0.339 0.000 2.236 75 N HA -0.134 4.606 4.740 0.000 0.000 0.238 75 N C -0.665 174.927 175.510 0.137 0.000 1.244 75 N CA 0.726 53.942 53.050 0.276 0.000 0.848 75 N CB 0.456 39.040 38.487 0.162 0.000 1.094 75 N HN 0.571 nan 8.380 nan 0.000 0.448 76 D N 1.561 121.997 120.400 0.059 0.000 2.373 76 D HA 0.288 4.928 4.640 0.000 0.000 0.227 76 D C -1.817 174.488 176.300 0.010 0.000 1.091 76 D CA -2.158 51.860 54.000 0.031 0.000 0.840 76 D CB 1.123 41.929 40.800 0.010 0.000 1.060 76 D HN 0.146 nan 8.370 nan 0.000 0.502 77 P HA -0.188 nan 4.420 nan 0.000 0.218 77 P C 0.952 178.251 177.300 -0.000 0.000 1.152 77 P CA 1.157 64.263 63.100 0.009 0.000 0.857 77 P CB 0.482 32.189 31.700 0.012 0.000 0.787 78 E N -1.255 118.944 120.200 -0.001 0.000 2.046 78 E HA -0.078 4.272 4.350 0.000 0.000 0.190 78 E C 0.691 177.282 176.600 -0.014 0.000 0.982 78 E CA 0.865 57.261 56.400 -0.006 0.000 0.800 78 E CB -0.362 29.336 29.700 -0.003 0.000 0.756 78 E HN 0.014 nan 8.360 nan 0.000 0.449 79 N N 0.609 119.296 118.700 -0.022 0.000 2.804 79 N HA 0.192 4.932 4.740 0.000 0.000 0.251 79 N C -2.808 172.660 175.510 -0.071 0.000 1.250 79 N CA -2.069 50.957 53.050 -0.040 0.000 0.820 79 N CB 1.085 39.549 38.487 -0.039 0.000 1.156 79 N HN -0.071 nan 8.380 nan 0.000 0.512 80 P HA 0.066 nan 4.420 nan 0.000 0.274 80 P C 0.189 177.399 177.300 -0.151 0.000 1.231 80 P CA -0.293 62.755 63.100 -0.086 0.000 0.790 80 P CB 2.137 33.813 31.700 -0.040 0.000 0.951 81 V N 1.021 120.793 119.914 -0.236 0.000 2.908 81 V HA 0.005 4.125 4.120 0.000 0.000 0.240 81 V C 1.497 177.538 176.094 -0.088 0.000 1.117 81 V CA 1.746 63.879 62.300 -0.278 0.000 1.133 81 V CB 0.043 31.436 31.823 -0.715 0.000 0.857 81 V HN 0.791 nan 8.190 nan 0.000 0.478 82 S N -0.725 114.969 115.700 -0.010 0.000 3.081 82 S HA 0.761 5.231 4.470 0.000 0.000 0.316 82 S C 0.807 175.443 174.600 0.060 0.000 1.089 82 S CA 0.184 58.423 58.200 0.064 0.000 0.897 82 S CB 1.463 64.728 63.200 0.107 0.000 1.358 82 S HN 0.208 nan 8.310 nan 0.000 0.678 83 A N 0.319 123.182 122.820 0.072 0.000 1.942 83 A HA 0.599 4.919 4.320 0.000 0.000 0.209 83 A C 1.493 179.098 177.584 0.034 0.000 1.214 83 A CA 0.827 52.885 52.037 0.034 0.000 0.686 83 A CB -1.460 17.544 19.000 0.007 0.000 0.871 83 A HN 1.010 nan 8.150 nan 0.000 0.460 84 G N 0.175 109.004 108.800 0.048 0.000 2.522 84 G HA2 0.256 4.216 3.960 0.000 0.000 0.223 84 G HA3 0.256 4.216 3.960 0.000 0.000 0.223 84 G C 0.370 175.301 174.900 0.051 0.000 1.565 84 G CA 0.463 45.587 45.100 0.041 0.000 1.053 84 G HN 0.520 nan 8.290 nan 0.000 0.547 85 E N -1.271 118.958 120.200 0.048 0.000 2.558 85 E HA 0.310 4.660 4.350 0.000 0.000 0.205 85 E C 0.551 177.191 176.600 0.066 0.000 1.006 85 E CA -0.320 56.114 56.400 0.056 0.000 0.961 85 E CB 0.639 30.360 29.700 0.034 0.000 1.044 85 E HN 0.273 nan 8.360 nan 0.000 0.465 86 R N 1.179 121.724 120.500 0.076 0.000 2.533 86 R HA 0.333 4.673 4.340 0.000 0.000 0.288 86 R C -1.759 174.601 176.300 0.099 0.000 1.039 86 R CA -0.703 55.421 56.100 0.040 0.000 0.909 86 R CB 1.079 31.378 30.300 -0.001 0.000 1.195 86 R HN 0.170 nan 8.270 nan 0.000 0.438 87 Y N 0.950 121.253 120.300 0.005 0.000 2.665 87 Y HA 0.816 5.366 4.550 0.000 0.000 0.336 87 Y C -1.331 174.574 175.900 0.008 0.000 1.085 87 Y CA -1.330 56.771 58.100 0.001 0.000 1.096 87 Y CB 1.419 39.881 38.460 0.004 0.000 1.301 87 Y HN 0.526 nan 8.280 nan 0.000 0.493 88 A N 2.751 125.626 122.820 0.092 0.000 2.478 88 A HA 0.301 4.621 4.320 0.000 0.000 0.327 88 A C 0.991 178.615 177.584 0.068 0.000 1.431 88 A CA -0.636 51.408 52.037 0.013 0.000 1.014 88 A CB 0.041 19.077 19.000 0.060 0.000 1.143 88 A HN 0.910 nan 8.150 nan 0.000 0.532 89 K N 1.692 122.012 120.400 -0.133 0.000 1.978 89 K HA -0.057 4.263 4.320 0.000 0.000 0.214 89 K C 0.188 176.858 176.600 0.118 0.000 1.049 89 K CA 1.587 57.881 56.287 0.011 0.000 0.939 89 K CB -0.028 32.427 32.500 -0.074 0.000 0.721 89 K HN 0.495 nan 8.250 nan 0.000 0.441 90 V N 0.905 120.884 119.914 0.108 0.000 2.459 90 V HA 0.225 4.345 4.120 0.000 0.000 0.295 90 V C -1.201 175.026 176.094 0.221 0.000 1.029 90 V CA -0.795 61.597 62.300 0.153 0.000 0.874 90 V CB 1.199 33.111 31.823 0.149 0.000 0.985 90 V HN 0.175 nan 8.190 nan 0.000 0.438 91 Y N 3.358 123.704 120.300 0.077 0.000 2.322 91 Y HA 0.562 5.112 4.550 0.000 0.000 0.324 91 Y C -0.261 175.681 175.900 0.070 0.000 1.027 91 Y CA -0.491 57.648 58.100 0.065 0.000 1.179 91 Y CB 1.545 40.033 38.460 0.047 0.000 1.136 91 Y HN 0.721 nan 8.280 nan 0.000 0.449 92 E N 6.717 126.750 120.200 -0.279 0.000 2.246 92 E HA 0.511 4.861 4.350 0.000 0.000 0.266 92 E C -1.309 175.124 176.600 -0.277 0.000 0.880 92 E CA -0.648 55.648 56.400 -0.173 0.000 0.762 92 E CB 2.350 32.028 29.700 -0.037 0.000 1.180 92 E HN 0.554 nan 8.360 nan 0.000 0.416 93 I N 2.729 123.164 120.570 -0.225 0.000 2.389 93 I HA 0.179 4.349 4.170 0.000 0.000 0.288 93 I C 0.000 176.040 176.117 -0.129 0.000 0.999 93 I CA -0.739 60.409 61.300 -0.252 0.000 1.129 93 I CB 1.348 39.090 38.000 -0.429 0.000 1.288 93 I HN 0.404 nan 8.210 nan 0.000 0.444 94 N N 7.428 126.076 118.700 -0.088 0.000 2.406 94 N HA 0.023 4.763 4.740 0.000 0.000 0.269 94 N C 0.912 176.381 175.510 -0.068 0.000 1.210 94 N CA -0.270 52.772 53.050 -0.014 0.000 0.966 94 N CB 0.752 39.264 38.487 0.043 0.000 1.293 94 N HN 0.570 nan 8.380 nan 0.000 0.491 95 M N 3.213 122.776 119.600 -0.062 0.000 2.530 95 M HA -0.123 4.357 4.480 0.000 0.000 0.261 95 M C 1.605 177.903 176.300 -0.004 0.000 1.067 95 M CA 0.782 56.031 55.300 -0.086 0.000 1.071 95 M CB -0.490 32.045 32.600 -0.108 0.000 1.405 95 M HN 0.582 nan 8.290 nan 0.000 0.478 96 L N -1.436 119.769 121.223 -0.030 0.000 2.162 96 L HA -0.119 4.222 4.340 0.000 0.000 0.205 96 L C 2.537 179.391 176.870 -0.027 0.000 1.086 96 L CA 0.605 55.401 54.840 -0.072 0.000 0.778 96 L CB -0.432 41.464 42.059 -0.270 0.000 0.928 96 L HN 0.146 nan 8.230 nan 0.000 0.446 97 R N 0.137 120.631 120.500 -0.011 0.000 2.090 97 R HA -0.037 4.303 4.340 0.000 0.000 0.228 97 R C 0.894 177.177 176.300 -0.029 0.000 1.110 97 R CA 0.084 56.184 56.100 0.000 0.000 0.973 97 R CB -1.070 29.242 30.300 0.021 0.000 0.869 97 R HN 0.280 nan 8.270 nan 0.000 0.440 98 C N 0.556 119.807 119.300 -0.080 0.000 2.596 98 C HA 0.027 4.487 4.460 0.000 0.000 0.414 98 C C 1.927 176.899 174.990 -0.030 0.000 1.396 98 C CA -0.625 58.284 59.018 -0.181 0.000 1.698 98 C CB -0.722 26.745 27.740 -0.454 0.000 2.572 98 C HN 0.465 nan 8.230 nan 0.000 0.604 99 I N 4.063 124.624 120.570 -0.015 0.000 3.462 99 I HA 0.365 4.535 4.170 0.000 0.000 0.290 99 I C 0.593 176.937 176.117 0.378 0.000 1.236 99 I CA 0.392 61.789 61.300 0.162 0.000 1.418 99 I CB -0.295 37.738 38.000 0.056 0.000 1.102 99 I HN 0.823 nan 8.210 nan 0.000 0.441 100 F N -1.181 118.774 119.950 0.008 0.000 2.858 100 F HA -0.261 4.266 4.527 0.000 0.000 0.362 100 F C 1.605 177.416 175.800 0.019 0.000 0.996 100 F CA 0.241 58.228 58.000 -0.022 0.000 1.299 100 F CB -2.272 36.701 39.000 -0.046 0.000 1.536 100 F HN 0.101 nan 8.300 nan 0.000 0.684 101 C N -1.031 118.315 119.300 0.076 0.000 2.476 101 C HA 0.419 4.879 4.460 0.000 0.000 0.278 101 C C 2.393 177.376 174.990 -0.011 0.000 1.274 101 C CA 0.822 59.879 59.018 0.064 0.000 1.713 101 C CB -0.678 27.064 27.740 0.003 0.000 2.039 101 C HN 1.571 nan 8.230 nan 0.000 0.484 102 G N 0.408 109.116 108.800 -0.154 0.000 2.157 102 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 102 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 102 G C 0.612 175.434 174.900 -0.130 0.000 0.979 102 G CA 0.484 45.429 45.100 -0.259 0.000 0.650 102 G HN 0.492 nan 8.290 nan 0.000 0.529 103 L N 0.377 121.556 121.223 -0.074 0.000 2.127 103 L HA -0.165 4.175 4.340 0.000 0.000 0.211 103 L C 3.319 180.164 176.870 -0.042 0.000 1.089 103 L CA 2.380 57.192 54.840 -0.047 0.000 0.757 103 L CB -0.578 41.458 42.059 -0.037 0.000 0.899 103 L HN 0.768 nan 8.230 nan 0.000 0.434 104 C N -1.846 117.430 119.300 -0.039 0.000 2.466 104 C HA -0.120 4.340 4.460 0.000 0.000 0.278 104 C C 2.545 177.522 174.990 -0.021 0.000 1.288 104 C CA 0.500 59.513 59.018 -0.008 0.000 1.722 104 C CB -1.095 26.667 27.740 0.035 0.000 2.017 104 C HN 0.614 nan 8.230 nan 0.000 0.488 105 E N 1.612 121.774 120.200 -0.063 0.000 2.204 105 E HA -0.280 4.070 4.350 0.000 0.000 0.195 105 E C 2.151 178.710 176.600 -0.069 0.000 0.990 105 E CA 1.468 57.816 56.400 -0.086 0.000 0.821 105 E CB -0.272 29.331 29.700 -0.161 0.000 0.750 105 E HN 0.822 nan 8.360 nan 0.000 0.477 106 E N -0.366 119.797 120.200 -0.062 0.000 2.076 106 E HA -0.091 4.259 4.350 0.000 0.000 0.190 106 E C 1.836 178.419 176.600 -0.027 0.000 0.979 106 E CA 0.853 57.227 56.400 -0.043 0.000 0.807 106 E CB -0.056 29.622 29.700 -0.038 0.000 0.761 106 E HN 0.332 nan 8.360 nan 0.000 0.454 107 A N 0.428 123.235 122.820 -0.021 0.000 2.067 107 A HA -0.018 4.302 4.320 0.000 0.000 0.217 107 A C 1.234 178.813 177.584 -0.009 0.000 1.156 107 A CA 0.185 52.215 52.037 -0.011 0.000 0.683 107 A CB -0.596 18.401 19.000 -0.005 0.000 0.808 107 A HN 0.445 nan 8.150 nan 0.000 0.455 108 C N 1.599 120.891 119.300 -0.014 0.000 2.538 108 C HA 0.255 4.715 4.460 0.000 0.000 0.408 108 C C -0.745 174.236 174.990 -0.016 0.000 1.421 108 C CA -0.543 58.464 59.018 -0.017 0.000 1.642 108 C CB 0.108 27.830 27.740 -0.031 0.000 2.553 108 C HN 0.475 nan 8.230 nan 0.000 0.604 109 P HA 0.091 nan 4.420 nan 0.000 0.251 109 P C 0.964 178.265 177.300 0.002 0.000 1.223 109 P CA 1.091 64.189 63.100 -0.003 0.000 0.796 109 P CB 0.071 31.772 31.700 0.001 0.000 1.068 110 T N -6.354 108.195 114.554 -0.007 0.000 2.975 110 T HA 0.411 4.761 4.350 0.000 0.000 0.261 110 T C 1.363 176.051 174.700 -0.020 0.000 0.984 110 T CA 0.452 62.554 62.100 0.004 0.000 0.911 110 T CB -0.343 68.528 68.868 0.004 0.000 1.127 110 T HN 0.122 nan 8.240 nan 0.000 0.514 111 G N 1.167 109.944 108.800 -0.040 0.000 2.149 111 G HA2 -0.078 3.882 3.960 0.000 0.000 0.235 111 G HA3 -0.078 3.882 3.960 0.000 0.000 0.235 111 G C 0.873 175.717 174.900 -0.092 0.000 1.018 111 G CA 0.169 45.234 45.100 -0.058 0.000 0.728 111 G HN 0.957 nan 8.290 nan 0.000 0.508 112 A N -0.449 122.311 122.820 -0.100 0.000 1.832 112 A HA 0.529 4.850 4.320 0.000 0.000 0.214 112 A C 1.327 178.837 177.584 -0.123 0.000 1.242 112 A CA 1.503 53.461 52.037 -0.132 0.000 0.603 112 A CB -0.086 18.823 19.000 -0.152 0.000 0.902 112 A HN 1.273 nan 8.150 nan 0.000 0.455 113 I N 1.275 121.782 120.570 -0.105 0.000 2.363 113 I HA 0.382 4.552 4.170 0.000 0.000 0.292 113 I C -0.894 175.177 176.117 -0.077 0.000 1.075 113 I CA -0.495 60.770 61.300 -0.058 0.000 1.333 113 I CB 0.537 38.556 38.000 0.032 0.000 1.415 113 I HN 0.020 nan 8.210 nan 0.000 0.502 114 V N 8.225 128.068 119.914 -0.118 0.000 2.531 114 V HA 0.351 4.471 4.120 0.000 0.000 0.301 114 V C 0.081 176.006 176.094 -0.281 0.000 1.034 114 V CA -0.980 61.205 62.300 -0.192 0.000 0.865 114 V CB 1.680 33.388 31.823 -0.192 0.000 0.995 114 V HN 0.450 nan 8.190 nan 0.000 0.424 115 L N 4.152 125.144 121.223 -0.384 0.000 2.490 115 L HA 0.373 4.713 4.340 0.000 0.000 0.274 115 L C 1.198 177.755 176.870 -0.521 0.000 1.201 115 L CA 0.652 55.191 54.840 -0.501 0.000 0.869 115 L CB 0.178 41.867 42.059 -0.616 0.000 1.123 115 L HN 0.849 nan 8.230 nan 0.000 0.484 116 G N 1.390 109.862 108.800 -0.546 0.000 3.019 116 G HA2 0.249 4.209 3.960 0.000 0.000 0.152 116 G HA3 0.249 4.209 3.960 0.000 0.000 0.152 116 G C -0.094 174.447 174.900 -0.599 0.000 1.320 116 G CA 0.005 44.601 45.100 -0.840 0.000 1.013 116 G HN 0.520 nan 8.290 nan 0.000 0.593 117 Y N 0.021 120.199 120.300 -0.203 0.000 2.535 117 Y HA 0.246 4.796 4.550 0.000 0.000 0.264 117 Y C 0.512 176.441 175.900 0.049 0.000 1.087 117 Y CA -0.832 57.204 58.100 -0.107 0.000 1.285 117 Y CB -0.311 37.832 38.460 -0.529 0.000 1.200 117 Y HN 0.267 nan 8.280 nan 0.000 0.514 118 D N 0.914 121.483 120.400 0.283 0.000 2.478 118 D HA 0.061 4.701 4.640 0.000 0.000 0.234 118 D C 0.422 176.949 176.300 0.379 0.000 1.154 118 D CA 0.855 55.082 54.000 0.378 0.000 0.874 118 D CB 0.304 41.304 40.800 0.334 0.000 1.198 118 D HN 0.306 nan 8.370 nan 0.000 0.455 119 F N -2.264 117.860 119.950 0.289 0.000 2.897 119 F HA 0.280 4.807 4.527 0.000 0.000 0.377 119 F C 0.308 176.187 175.800 0.132 0.000 0.917 119 F CA -0.566 57.545 58.000 0.185 0.000 1.079 119 F CB -0.243 38.873 39.000 0.193 0.000 1.068 119 F HN 0.092 nan 8.300 nan 0.000 0.581 120 E N 4.119 124.056 120.200 -0.438 0.000 1.999 120 E HA 0.163 4.513 4.350 0.000 0.000 0.296 120 E C 0.277 176.864 176.600 -0.022 0.000 1.187 120 E CA 0.107 56.377 56.400 -0.216 0.000 1.229 120 E CB -0.275 29.204 29.700 -0.368 0.000 1.131 120 E HN 0.649 nan 8.360 nan 0.000 0.478 121 M N -1.123 118.513 119.600 0.062 0.000 3.320 121 M HA 0.480 4.961 4.480 0.000 0.000 0.414 121 M C -0.357 175.988 176.300 0.075 0.000 1.553 121 M CA -0.613 54.752 55.300 0.108 0.000 0.742 121 M CB 0.879 33.580 32.600 0.170 0.000 1.434 121 M HN 0.024 nan 8.290 nan 0.000 0.505 122 A N 0.558 123.386 122.820 0.014 0.000 2.332 122 A HA 0.768 5.088 4.320 0.000 0.000 0.258 122 A C -0.491 176.989 177.584 -0.172 0.000 1.087 122 A CA 0.038 52.041 52.037 -0.056 0.000 0.802 122 A CB 0.595 19.558 19.000 -0.062 0.000 1.042 122 A HN 0.702 nan 8.150 nan 0.000 0.489 123 D N -1.829 118.407 120.400 -0.273 0.000 2.713 123 D HA 0.300 4.940 4.640 0.000 0.000 0.306 123 D C -0.605 175.416 176.300 -0.465 0.000 1.299 123 D CA -0.210 53.508 54.000 -0.471 0.000 0.823 123 D CB 0.677 41.386 40.800 -0.151 0.000 1.353 123 D HN 0.323 nan 8.370 nan 0.000 0.447 124 Y N 0.308 120.639 120.300 0.052 0.000 2.464 124 Y HA 0.296 4.846 4.550 0.000 0.000 0.288 124 Y C 0.769 176.706 175.900 0.062 0.000 1.133 124 Y CA 0.105 58.234 58.100 0.049 0.000 1.223 124 Y CB 0.552 39.036 38.460 0.040 0.000 1.187 124 Y HN 0.014 nan 8.280 nan 0.000 0.539 125 E N 0.521 120.852 120.200 0.219 0.000 2.113 125 E HA 0.057 4.407 4.350 0.000 0.000 0.273 125 E C -0.272 176.447 176.600 0.200 0.000 0.924 125 E CA -0.590 55.921 56.400 0.186 0.000 0.764 125 E CB 0.887 30.680 29.700 0.155 0.000 1.104 125 E HN 0.141 nan 8.360 nan 0.000 0.406 126 Y N 3.073 123.408 120.300 0.059 0.000 2.038 126 Y HA -0.393 4.157 4.550 0.000 0.000 0.266 126 Y C 1.875 177.801 175.900 0.043 0.000 1.220 126 Y CA 2.402 60.530 58.100 0.047 0.000 1.107 126 Y CB -0.365 38.118 38.460 0.037 0.000 0.932 126 Y HN 0.413 nan 8.280 nan 0.000 0.500 127 S N -0.027 115.869 115.700 0.326 0.000 2.603 127 S HA -0.098 4.372 4.470 0.000 0.000 0.229 127 S C 1.301 175.982 174.600 0.135 0.000 0.972 127 S CA 0.791 59.105 58.200 0.190 0.000 0.935 127 S CB -0.229 63.000 63.200 0.048 0.000 0.769 127 S HN 0.495 nan 8.310 nan 0.000 0.536 128 D N 1.377 121.857 120.400 0.133 0.000 2.277 128 D HA 0.086 4.726 4.640 0.000 0.000 0.208 128 D C 1.321 177.674 176.300 0.088 0.000 0.962 128 D CA 0.562 54.612 54.000 0.083 0.000 0.865 128 D CB -0.007 40.843 40.800 0.082 0.000 0.939 128 D HN 0.342 nan 8.370 nan 0.000 0.510 129 L N 0.429 121.745 121.223 0.155 0.000 2.591 129 L HA 0.085 4.425 4.340 0.000 0.000 0.228 129 L C 0.707 177.759 176.870 0.303 0.000 1.133 129 L CA -0.090 54.893 54.840 0.238 0.000 0.880 129 L CB 0.701 42.847 42.059 0.145 0.000 1.033 129 L HN -0.174 nan 8.230 nan 0.000 0.450 130 V N 0.790 120.832 119.914 0.213 0.000 2.370 130 V HA 0.087 4.207 4.120 0.000 0.000 0.257 130 V C -0.115 176.101 176.094 0.203 0.000 1.064 130 V CA -0.461 61.947 62.300 0.180 0.000 0.975 130 V CB -0.244 31.640 31.823 0.101 0.000 1.067 130 V HN 0.032 nan 8.190 nan 0.000 0.485 131 Y N 4.485 124.781 120.300 -0.007 0.000 2.457 131 Y HA 0.544 5.094 4.550 0.000 0.000 0.341 131 Y C 1.108 177.012 175.900 0.006 0.000 1.240 131 Y CA 0.589 58.695 58.100 0.010 0.000 1.437 131 Y CB 0.931 39.400 38.460 0.014 0.000 1.328 131 Y HN 0.691 nan 8.280 nan 0.000 0.588 132 G N 0.976 109.849 108.800 0.122 0.000 2.644 132 G HA2 0.278 4.238 3.960 0.000 0.000 0.307 132 G HA3 0.278 4.238 3.960 0.000 0.000 0.307 132 G C 0.393 175.390 174.900 0.162 0.000 1.250 132 G CA -0.769 44.396 45.100 0.108 0.000 0.996 132 G HN 0.640 nan 8.290 nan 0.000 0.489 133 K N -0.271 120.237 120.400 0.180 0.000 2.152 133 K HA -0.139 4.181 4.320 0.000 0.000 0.206 133 K C 1.944 178.625 176.600 0.135 0.000 1.048 133 K CA 2.008 58.413 56.287 0.198 0.000 0.933 133 K CB 0.106 32.718 32.500 0.187 0.000 0.721 133 K HN 0.586 nan 8.250 nan 0.000 0.447 134 E N 0.154 120.415 120.200 0.101 0.000 2.435 134 E HA -0.141 4.209 4.350 0.000 0.000 0.195 134 E C 0.508 177.151 176.600 0.072 0.000 1.029 134 E CA 0.798 57.241 56.400 0.072 0.000 0.865 134 E CB 0.113 29.842 29.700 0.048 0.000 0.833 134 E HN 0.321 nan 8.360 nan 0.000 0.510 135 D N 0.270 120.723 120.400 0.087 0.000 2.348 135 D HA 0.124 4.764 4.640 0.000 0.000 0.211 135 D C 1.513 177.940 176.300 0.212 0.000 0.998 135 D CA 0.600 54.658 54.000 0.097 0.000 0.873 135 D CB 0.278 41.075 40.800 -0.004 0.000 0.925 135 D HN 0.330 nan 8.370 nan 0.000 0.524 136 M N -0.429 119.292 119.600 0.201 0.000 2.338 136 M HA 0.103 4.583 4.480 0.000 0.000 0.276 136 M C 0.006 176.398 176.300 0.153 0.000 1.057 136 M CA -0.347 55.077 55.300 0.206 0.000 1.079 136 M CB 1.041 33.770 32.600 0.216 0.000 1.547 136 M HN -0.183 nan 8.290 nan 0.000 0.549 137 L N 1.239 122.534 121.223 0.120 0.000 2.517 137 L HA -0.088 4.252 4.340 0.000 0.000 0.294 137 L C 1.772 178.718 176.870 0.127 0.000 1.264 137 L CA 0.572 55.466 54.840 0.090 0.000 0.839 137 L CB 0.225 42.324 42.059 0.066 0.000 1.098 137 L HN 0.184 nan 8.230 nan 0.000 0.525 138 V N -0.778 119.205 119.914 0.115 0.000 2.392 138 V HA -0.224 3.896 4.120 0.000 0.000 0.249 138 V C 1.682 177.865 176.094 0.149 0.000 1.059 138 V CA 1.693 64.103 62.300 0.182 0.000 1.051 138 V CB -0.978 30.925 31.823 0.134 0.000 0.658 138 V HN 0.904 nan 8.190 nan 0.000 0.455 139 D N 0.982 121.432 120.400 0.084 0.000 2.218 139 D HA -0.078 4.562 4.640 0.000 0.000 0.204 139 D C 1.274 177.600 176.300 0.042 0.000 0.976 139 D CA 1.025 55.052 54.000 0.045 0.000 0.853 139 D CB -0.763 40.056 40.800 0.033 0.000 0.939 139 D HN 0.480 nan 8.370 nan 0.000 0.481 140 V N 1.194 121.158 119.914 0.084 0.000 2.673 140 V HA 0.034 4.154 4.120 0.000 0.000 0.303 140 V C -0.149 175.999 176.094 0.091 0.000 1.046 140 V CA 0.028 62.383 62.300 0.091 0.000 1.126 140 V CB 1.385 33.284 31.823 0.126 0.000 0.934 140 V HN -0.028 nan 8.190 nan 0.000 0.487 141 V N 6.878 126.825 119.914 0.055 0.000 2.327 141 V HA 0.863 4.983 4.120 0.000 0.000 0.272 141 V C 0.243 176.372 176.094 0.058 0.000 1.019 141 V CA 0.480 62.797 62.300 0.028 0.000 0.814 141 V CB 0.488 32.291 31.823 -0.032 0.000 1.040 141 V HN 1.401 nan 8.190 nan 0.000 0.440 142 G N 2.831 111.704 108.800 0.121 0.000 2.375 142 G HA2 0.261 4.221 3.960 0.000 0.000 0.663 142 G HA3 0.261 4.221 3.960 0.000 0.000 0.663 142 G C -0.427 174.572 174.900 0.165 0.000 1.391 142 G CA -0.275 44.890 45.100 0.108 0.000 0.949 142 G HN 0.881 nan 8.290 nan 0.000 0.646 143 T N -1.132 113.519 114.554 0.162 0.000 2.824 143 T HA 0.548 4.898 4.350 0.000 0.000 0.277 143 T C 1.547 176.338 174.700 0.152 0.000 0.975 143 T CA 0.469 62.719 62.100 0.250 0.000 0.966 143 T CB 1.727 70.746 68.868 0.252 0.000 1.054 143 T HN 0.717 nan 8.240 nan 0.000 0.533 144 K N 0.829 121.295 120.400 0.110 0.000 1.987 144 K HA -0.068 4.253 4.320 0.000 0.000 0.216 144 K C -0.546 176.047 176.600 -0.013 0.000 1.051 144 K CA 1.815 58.031 56.287 -0.119 0.000 0.942 144 K CB -1.091 31.139 32.500 -0.450 0.000 0.722 144 K HN 0.556 nan 8.250 nan 0.000 0.444 145 P HA -0.189 nan 4.420 nan 0.000 0.216 145 P C 1.002 178.324 177.300 0.037 0.000 1.150 145 P CA 1.550 64.671 63.100 0.034 0.000 0.837 145 P CB -0.026 31.684 31.700 0.016 0.000 0.786 146 Q N -0.276 119.546 119.800 0.037 0.000 2.030 146 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 146 Q C 2.565 178.578 176.000 0.021 0.000 0.986 146 Q CA 1.542 57.359 55.803 0.024 0.000 0.843 146 Q CB -0.243 28.505 28.738 0.018 0.000 0.904 146 Q HN 0.272 nan 8.270 nan 0.000 0.420 147 R N 0.013 120.527 120.500 0.023 0.000 2.090 147 R HA -0.080 4.260 4.340 0.000 0.000 0.228 147 R C 2.371 178.679 176.300 0.013 0.000 1.110 147 R CA 1.056 57.166 56.100 0.016 0.000 0.973 147 R CB -0.233 30.077 30.300 0.016 0.000 0.869 147 R HN 0.173 nan 8.270 nan 0.000 0.440 148 R N 1.507 122.015 120.500 0.014 0.000 2.073 148 R HA -0.197 4.143 4.340 0.000 0.000 0.234 148 R C 2.099 178.415 176.300 0.027 0.000 1.134 148 R CA 2.038 58.149 56.100 0.019 0.000 0.952 148 R CB -0.144 30.171 30.300 0.025 0.000 0.850 148 R HN 0.258 nan 8.270 nan 0.000 0.433 149 E N 0.007 120.229 120.200 0.036 0.000 2.072 149 E HA -0.155 4.196 4.350 0.000 0.000 0.191 149 E C 1.554 178.167 176.600 0.022 0.000 0.985 149 E CA 1.187 57.609 56.400 0.037 0.000 0.801 149 E CB -0.182 29.546 29.700 0.045 0.000 0.750 149 E HN 0.490 nan 8.360 nan 0.000 0.452 150 A N 0.184 123.014 122.820 0.016 0.000 2.248 150 A HA -0.065 4.255 4.320 0.000 0.000 0.210 150 A C 1.825 179.414 177.584 0.008 0.000 1.174 150 A CA 0.953 52.995 52.037 0.009 0.000 0.750 150 A CB -0.203 18.799 19.000 0.004 0.000 0.780 150 A HN 0.087 nan 8.150 nan 0.000 0.478 151 K N 0.700 121.106 120.400 0.010 0.000 2.020 151 K HA -0.019 4.301 4.320 0.000 0.000 0.206 151 K C 1.898 178.502 176.600 0.008 0.000 1.038 151 K CA 1.256 57.548 56.287 0.008 0.000 0.947 151 K CB -0.151 32.355 32.500 0.009 0.000 0.744 151 K HN 0.514 nan 8.250 nan 0.000 0.442 152 R N -0.289 120.217 120.500 0.010 0.000 2.386 152 R HA 0.054 4.395 4.340 0.000 0.000 0.216 152 R C -0.023 176.282 176.300 0.008 0.000 1.119 152 R CA 1.053 57.158 56.100 0.009 0.000 1.158 152 R CB 0.028 30.335 30.300 0.010 0.000 1.057 152 R HN 0.026 nan 8.270 nan 0.000 0.489 153 T N -1.088 113.470 114.554 0.007 0.000 3.051 153 T HA 0.188 4.538 4.350 0.000 0.000 0.254 153 T C 0.876 175.578 174.700 0.004 0.000 0.916 153 T CA 0.321 62.425 62.100 0.006 0.000 0.894 153 T CB 0.889 69.762 68.868 0.008 0.000 1.251 153 T HN 0.467 nan 8.240 nan 0.000 0.517 154 G N 2.266 111.068 108.800 0.003 0.000 2.198 154 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 154 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 154 G C -0.078 174.822 174.900 -0.000 0.000 1.025 154 G CA 0.615 45.716 45.100 0.001 0.000 0.769 154 G HN 0.480 nan 8.290 nan 0.000 0.507 155 K N 0.572 120.972 120.400 -0.000 0.000 2.323 155 K HA 0.651 4.971 4.320 0.000 0.000 0.259 155 K C -2.084 174.513 176.600 -0.005 0.000 0.947 155 K CA -2.247 54.038 56.287 -0.003 0.000 0.819 155 K CB 1.496 33.995 32.500 -0.002 0.000 1.109 155 K HN -0.012 nan 8.250 nan 0.000 0.429 156 P HA -0.113 nan 4.420 nan 0.000 0.269 156 P C -0.885 176.404 177.300 -0.018 0.000 1.205 156 P CA -0.387 62.705 63.100 -0.014 0.000 0.780 156 P CB 0.234 31.924 31.700 -0.017 0.000 0.858 157 V N -0.756 119.145 119.914 -0.022 0.000 2.555 157 V HA 0.291 4.411 4.120 0.000 0.000 0.286 157 V C 0.253 176.316 176.094 -0.052 0.000 1.044 157 V CA -0.146 62.136 62.300 -0.030 0.000 1.026 157 V CB 0.295 32.104 31.823 -0.024 0.000 0.981 157 V HN 0.300 nan 8.190 nan 0.000 0.480 158 K N 4.057 124.420 120.400 -0.063 0.000 2.389 158 K HA 0.532 4.852 4.320 0.000 0.000 0.261 158 K C -0.469 176.046 176.600 -0.142 0.000 1.014 158 K CA -0.622 55.610 56.287 -0.090 0.000 0.920 158 K CB 1.856 34.318 32.500 -0.064 0.000 1.149 158 K HN 0.851 nan 8.250 nan 0.000 0.444 159 V N 0.091 119.867 119.914 -0.230 0.000 2.924 159 V HA 0.275 4.395 4.120 0.000 0.000 0.305 159 V C 1.115 176.980 176.094 -0.382 0.000 1.073 159 V CA -0.341 61.715 62.300 -0.406 0.000 1.098 159 V CB 1.169 32.533 31.823 -0.764 0.000 1.000 159 V HN 0.854 nan 8.190 nan 0.000 0.484 160 G N 1.998 110.585 108.800 -0.355 0.000 3.434 160 G HA2 0.374 4.334 3.960 0.000 0.000 0.258 160 G HA3 0.374 4.334 3.960 0.000 0.000 0.258 160 G C -0.007 174.940 174.900 0.078 0.000 1.128 160 G CA 0.091 45.129 45.100 -0.104 0.000 0.792 160 G HN 0.963 nan 8.290 nan 0.000 0.539 161 Y N -1.086 119.272 120.300 0.097 0.000 2.633 161 Y HA 0.789 5.339 4.550 0.000 0.000 0.339 161 Y C -0.670 175.241 175.900 0.018 0.000 1.045 161 Y CA -2.755 55.413 58.100 0.112 0.000 1.098 161 Y CB 1.437 40.025 38.460 0.213 0.000 1.296 161 Y HN 0.266 nan 8.280 nan 0.000 0.494 162 V N -0.335 119.731 119.914 0.253 0.000 3.012 162 V HA 0.923 5.043 4.120 0.000 0.000 0.307 162 V C -1.040 175.050 176.094 -0.008 0.000 1.166 162 V CA -0.787 61.590 62.300 0.127 0.000 0.974 162 V CB 0.975 32.814 31.823 0.026 0.000 1.040 162 V HN 1.374 nan 8.190 nan 0.000 0.428 163 V N 0.130 120.000 119.914 -0.073 0.000 2.876 163 V HA 0.720 4.840 4.120 0.000 0.000 0.312 163 V C -1.882 174.116 176.094 -0.160 0.000 1.085 163 V CA -1.681 60.477 62.300 -0.237 0.000 0.945 163 V CB 1.846 33.364 31.823 -0.508 0.000 1.017 163 V HN 0.623 nan 8.190 nan 0.000 0.428 164 P HA -0.025 nan 4.420 nan 0.000 0.218 164 P C -0.306 176.986 177.300 -0.013 0.000 1.148 164 P CA 1.859 64.864 63.100 -0.158 0.000 0.822 164 P CB -0.169 31.357 31.700 -0.291 0.000 0.784 165 Y N -3.984 116.327 120.300 0.018 0.000 2.810 165 Y HA 0.426 4.976 4.550 0.000 0.000 0.355 165 Y C -1.176 174.798 175.900 0.122 0.000 1.211 165 Y CA -2.452 55.686 58.100 0.064 0.000 1.112 165 Y CB 0.165 38.661 38.460 0.059 0.000 1.383 165 Y HN -0.194 nan 8.280 nan 0.000 0.458 166 V N 0.588 120.798 119.914 0.494 0.000 2.546 166 V HA 0.612 4.732 4.120 0.000 0.000 0.284 166 V C 0.460 176.853 176.094 0.498 0.000 1.050 166 V CA -1.150 61.447 62.300 0.495 0.000 0.981 166 V CB 0.877 32.942 31.823 0.403 0.000 0.990 166 V HN 0.888 nan 8.190 nan 0.000 0.474 167 R N 3.632 124.387 120.500 0.426 0.000 2.802 167 R HA 0.073 4.413 4.340 0.000 0.000 0.264 167 R C -1.618 174.785 176.300 0.172 0.000 0.996 167 R CA -0.446 55.829 56.100 0.291 0.000 1.123 167 R CB -0.169 30.228 30.300 0.162 0.000 0.996 167 R HN 0.556 nan 8.270 nan 0.000 0.444 168 P HA -0.104 nan 4.420 nan 0.000 0.219 168 P C 0.331 177.654 177.300 0.039 0.000 1.150 168 P CA 1.138 64.270 63.100 0.053 0.000 0.814 168 P CB 0.237 31.953 31.700 0.026 0.000 0.787 169 E N -0.733 119.482 120.200 0.025 0.000 2.338 169 E HA -0.044 4.306 4.350 0.000 0.000 0.197 169 E C 0.941 177.521 176.600 -0.034 0.000 1.007 169 E CA 0.649 57.041 56.400 -0.014 0.000 0.849 169 E CB -0.559 29.118 29.700 -0.038 0.000 0.774 169 E HN 0.268 nan 8.360 nan 0.000 0.506 170 L N 1.312 122.529 121.223 -0.010 0.000 2.978 170 L HA 0.185 4.525 4.340 0.000 0.000 0.239 170 L C 0.237 177.164 176.870 0.095 0.000 1.293 170 L CA -0.488 54.347 54.840 -0.007 0.000 1.085 170 L CB -0.023 41.995 42.059 -0.068 0.000 1.432 170 L HN -0.022 nan 8.230 nan 0.000 0.512 171 E N 1.450 121.689 120.200 0.065 0.000 2.603 171 E HA 0.214 4.564 4.350 0.000 0.000 0.242 171 E C 1.006 177.659 176.600 0.088 0.000 1.083 171 E CA 1.158 57.603 56.400 0.075 0.000 0.950 171 E CB 0.048 29.776 29.700 0.047 0.000 0.952 171 E HN 0.495 nan 8.360 nan 0.000 0.498 172 G N 4.903 113.771 108.800 0.115 0.000 2.905 172 G HA2 -0.279 3.681 3.960 0.000 0.000 0.199 172 G HA3 -0.279 3.681 3.960 0.000 0.000 0.199 172 G C 0.209 175.195 174.900 0.144 0.000 1.370 172 G CA -0.352 44.812 45.100 0.107 0.000 0.966 172 G HN 0.549 nan 8.290 nan 0.000 0.522 173 F N 5.162 125.139 119.950 0.045 0.000 2.236 173 F HA 0.271 4.798 4.527 0.000 0.000 0.314 173 F C 1.027 176.892 175.800 0.109 0.000 1.139 173 F CA 0.583 58.623 58.000 0.066 0.000 0.833 173 F CB -0.315 38.710 39.000 0.041 0.000 0.886 173 F HN 0.159 nan 8.300 nan 0.000 0.533 174 K N 5.061 125.353 120.400 -0.179 0.000 2.379 174 K HA 0.541 4.861 4.320 0.000 0.000 0.284 174 K C 0.035 176.468 176.600 -0.279 0.000 1.044 174 K CA 0.132 56.339 56.287 -0.133 0.000 0.974 174 K CB 0.556 33.004 32.500 -0.087 0.000 0.962 174 K HN 0.608 nan 8.250 nan 0.000 0.474 175 A N 3.997 126.794 122.820 -0.040 0.000 2.588 175 A HA 0.519 4.839 4.320 0.000 0.000 0.290 175 A C -2.678 174.988 177.584 0.137 0.000 1.136 175 A CA -1.391 50.690 52.037 0.073 0.000 0.681 175 A CB 0.909 20.132 19.000 0.372 0.000 1.282 175 A HN 0.520 nan 8.150 nan 0.000 0.421 176 P HA 0.101 nan 4.420 nan 0.000 0.263 176 P C 0.336 177.704 177.300 0.114 0.000 1.276 176 P CA 0.738 63.892 63.100 0.090 0.000 0.986 176 P CB -0.108 31.608 31.700 0.026 0.000 1.105 177 T N -1.584 113.021 114.554 0.085 0.000 3.200 177 T HA 0.101 4.451 4.350 0.000 0.000 0.284 177 T C 1.014 175.746 174.700 0.054 0.000 1.009 177 T CA -0.335 61.811 62.100 0.076 0.000 0.907 177 T CB -0.266 68.673 68.868 0.119 0.000 1.120 177 T HN 0.173 nan 8.240 nan 0.000 0.534 178 E N 1.796 122.018 120.200 0.037 0.000 2.219 178 E HA 0.130 4.480 4.350 0.000 0.000 0.198 178 E C 1.465 178.076 176.600 0.020 0.000 0.998 178 E CA 0.664 57.080 56.400 0.026 0.000 0.818 178 E CB -0.599 29.109 29.700 0.013 0.000 0.741 178 E HN 0.840 nan 8.360 nan 0.000 0.477 179 G N 0.000 108.805 108.800 0.009 0.000 5.446 179 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 179 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925