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 3l3s_1_G DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIGXXXX XXXEGRAFVT DLFEACSALX LDLAHCPKPT DATA SEQUENCE IALVEGIATA AGLQLXAACD LAYASPAARF CLPGVQNGGF XTTPAVAVSR DATA SEQUENCE VIGRRAVTEX ALTGATYDAD WALAAGLINR ILPEAALATH VADLAGALAA DATA SEQUENCE RNQAPLRRGL ETLNRHLELP LEQAYALATP VXVEHFXDPG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.870 176.870 -0.001 0.000 1.165 9 L CA 0.000 54.846 54.840 0.010 0.000 0.813 9 L CB 0.000 42.065 42.059 0.010 0.000 0.961 10 L N 1.717 122.937 121.223 -0.005 0.000 2.543 10 L HA 0.697 5.032 4.340 -0.007 0.000 0.265 10 L C -0.489 176.374 176.870 -0.012 0.000 0.945 10 L CA -0.283 54.548 54.840 -0.016 0.000 0.869 10 L CB 2.177 44.233 42.059 -0.005 0.000 1.294 10 L HN 0.730 nan 8.230 nan 0.000 0.405 11 G N 2.718 111.505 108.800 -0.021 0.000 2.356 11 G HA2 0.609 4.565 3.960 -0.007 0.000 0.322 11 G HA3 0.609 4.565 3.960 -0.007 0.000 0.322 11 G C -1.010 173.890 174.900 -0.001 0.000 1.125 11 G CA -0.260 44.834 45.100 -0.011 0.000 0.885 11 G HN 0.640 nan 8.290 nan 0.000 0.467 12 E N 1.233 121.437 120.200 0.006 0.000 2.244 12 E HA 0.476 4.822 4.350 -0.007 0.000 0.260 12 E C -1.307 175.300 176.600 0.012 0.000 0.884 12 E CA -0.825 55.584 56.400 0.014 0.000 0.777 12 E CB 2.245 31.956 29.700 0.018 0.000 1.197 12 E HN 0.188 nan 8.360 nan 0.000 0.416 13 V N 3.381 123.304 119.914 0.014 0.000 2.495 13 V HA 0.336 4.452 4.120 -0.007 0.000 0.298 13 V C -0.708 175.389 176.094 0.005 0.000 1.031 13 V CA -0.961 61.343 62.300 0.008 0.000 0.871 13 V CB 1.593 33.423 31.823 0.011 0.000 0.988 13 V HN 0.651 nan 8.190 nan 0.000 0.432 14 L N 4.276 125.495 121.223 -0.006 0.000 2.295 14 L HA 0.708 5.043 4.340 -0.007 0.000 0.281 14 L C -0.036 176.815 176.870 -0.032 0.000 1.018 14 L CA 0.443 55.273 54.840 -0.016 0.000 0.841 14 L CB 1.480 43.530 42.059 -0.015 0.000 1.218 14 L HN 0.687 nan 8.230 nan 0.000 0.424 15 S N 3.752 119.432 115.700 -0.034 0.000 2.733 15 S HA 0.497 4.963 4.470 -0.007 0.000 0.307 15 S C -0.189 174.377 174.600 -0.056 0.000 1.127 15 S CA -0.346 57.829 58.200 -0.041 0.000 1.097 15 S CB 0.197 63.381 63.200 -0.027 0.000 1.003 15 S HN 0.718 nan 8.310 nan 0.000 0.477 16 E N 2.880 123.036 120.200 -0.075 0.000 2.389 16 E HA -0.199 4.146 4.350 -0.007 0.000 0.243 16 E C 0.791 177.294 176.600 -0.163 0.000 1.154 16 E CA 1.044 57.386 56.400 -0.096 0.000 0.723 16 E CB -1.634 28.030 29.700 -0.060 0.000 1.261 16 E HN 1.392 nan 8.360 nan 0.000 0.390 17 G N -1.902 106.766 108.800 -0.220 0.000 2.157 17 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.248 17 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.248 17 G C 0.176 175.008 174.900 -0.113 0.000 0.979 17 G CA -0.033 44.860 45.100 -0.345 0.000 0.650 17 G HN 0.530 nan 8.290 nan 0.000 0.529 18 V N 1.216 121.094 119.914 -0.060 0.000 2.334 18 V HA 0.636 4.752 4.120 -0.007 0.000 0.281 18 V C 0.140 176.234 176.094 0.000 0.000 1.016 18 V CA -0.818 61.474 62.300 -0.013 0.000 0.832 18 V CB 1.519 33.334 31.823 -0.014 0.000 0.999 18 V HN 0.366 nan 8.190 nan 0.000 0.439 19 L N 5.435 126.670 121.223 0.020 0.000 2.260 19 L HA 0.565 4.901 4.340 -0.007 0.000 0.289 19 L C 0.405 177.297 176.870 0.037 0.000 1.057 19 L CA 0.749 55.606 54.840 0.028 0.000 0.811 19 L CB 1.442 43.524 42.059 0.038 0.000 1.184 19 L HN 0.677 nan 8.230 nan 0.000 0.429 20 T N 6.724 121.300 114.554 0.037 0.000 2.801 20 T HA 0.418 4.764 4.350 -0.007 0.000 0.306 20 T C 0.029 174.762 174.700 0.054 0.000 1.020 20 T CA -0.266 61.867 62.100 0.055 0.000 0.948 20 T CB 0.168 69.071 68.868 0.058 0.000 0.962 20 T HN 0.376 nan 8.240 nan 0.000 0.465 21 L N 4.047 125.304 121.223 0.058 0.000 2.312 21 L HA 0.280 4.616 4.340 -0.007 0.000 0.287 21 L C 0.526 177.408 176.870 0.021 0.000 1.091 21 L CA -0.436 54.424 54.840 0.033 0.000 0.846 21 L CB 0.060 42.138 42.059 0.031 0.000 1.219 21 L HN 0.548 nan 8.230 nan 0.000 0.439 22 T N 4.329 118.876 114.554 -0.013 0.000 2.727 22 T HA 0.314 4.659 4.350 -0.007 0.000 0.298 22 T C 0.129 174.728 174.700 -0.167 0.000 0.942 22 T CA -0.577 61.470 62.100 -0.089 0.000 0.997 22 T CB 0.686 69.506 68.868 -0.080 0.000 0.917 22 T HN 0.114 nan 8.240 nan 0.000 0.487 23 L N 3.975 125.021 121.223 -0.296 0.000 2.462 23 L HA 0.417 4.753 4.340 -0.007 0.000 0.272 23 L C 1.130 177.782 176.870 -0.364 0.000 1.166 23 L CA 0.645 55.275 54.840 -0.349 0.000 0.880 23 L CB 0.099 41.846 42.059 -0.519 0.000 1.142 23 L HN 0.790 nan 8.230 nan 0.000 0.473 24 G N 2.555 111.293 108.800 -0.102 0.000 2.736 24 G HA2 0.515 4.471 3.960 -0.007 0.000 0.229 24 G HA3 0.515 4.471 3.960 -0.007 0.000 0.229 24 G C -0.551 174.457 174.900 0.180 0.000 1.380 24 G CA -0.940 44.179 45.100 0.031 0.000 1.040 24 G HN 0.661 nan 8.290 nan 0.000 0.568 25 R N -1.581 118.977 120.500 0.098 0.000 1.884 25 R HA 0.081 4.417 4.340 -0.007 0.000 0.377 25 R C 0.439 176.742 176.300 0.004 0.000 1.211 25 R CA 0.867 56.999 56.100 0.054 0.000 1.026 25 R CB -1.591 28.735 30.300 0.042 0.000 3.052 25 R HN 2.641 nan 8.270 nan 0.000 0.489 26 A N 3.477 126.276 122.820 -0.036 0.000 6.343 26 A HA -0.226 4.089 4.320 -0.007 0.000 0.266 26 A C -1.606 175.835 177.584 -0.238 0.000 2.062 26 A CA 0.511 52.489 52.037 -0.098 0.000 0.719 26 A CB -1.517 17.433 19.000 -0.084 0.000 1.093 26 A HN 0.627 nan 8.150 nan 0.000 0.380 27 P HA 0.256 nan 4.420 nan 0.000 0.226 27 P C 1.614 178.564 177.300 -0.582 0.000 1.161 27 P CA 1.930 64.814 63.100 -0.359 0.000 0.804 27 P CB -0.078 31.517 31.700 -0.176 0.000 0.829 28 A N -0.281 122.314 122.820 -0.376 0.000 1.972 28 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 28 A C 0.418 177.853 177.584 -0.247 0.000 1.169 28 A CA 1.038 52.917 52.037 -0.262 0.000 0.635 28 A CB -1.470 17.457 19.000 -0.122 0.000 0.810 28 A HN 0.272 nan 8.150 nan 0.000 0.446 29 H N -1.662 117.363 119.070 -0.075 0.000 2.677 29 H HA -0.093 4.459 4.556 -0.007 0.000 0.321 29 H C -2.283 172.992 175.328 -0.088 0.000 1.171 29 H CA 0.797 56.782 56.048 -0.105 0.000 1.139 29 H CB -2.441 27.211 29.762 -0.183 0.000 1.515 29 H HN 0.527 nan 8.280 nan 0.000 0.423 30 P HA 0.038 nan 4.420 nan 0.000 0.268 30 P C 0.680 178.005 177.300 0.041 0.000 1.205 30 P CA -0.111 63.007 63.100 0.030 0.000 0.771 30 P CB 0.963 32.685 31.700 0.037 0.000 0.858 31 L N 2.502 123.751 121.223 0.043 0.000 2.423 31 L HA 0.084 4.420 4.340 -0.007 0.000 0.249 31 L C 1.419 178.388 176.870 0.165 0.000 1.276 31 L CA -0.267 54.611 54.840 0.063 0.000 1.199 31 L CB -0.518 41.527 42.059 -0.023 0.000 1.407 31 L HN 0.453 nan 8.230 nan 0.000 0.410 32 S N -0.493 115.282 115.700 0.124 0.000 2.641 32 S HA 0.212 4.677 4.470 -0.007 0.000 0.261 32 S C 1.166 175.831 174.600 0.107 0.000 1.257 32 S CA -0.694 57.586 58.200 0.133 0.000 0.983 32 S CB 1.336 64.603 63.200 0.111 0.000 0.990 32 S HN 0.445 nan 8.310 nan 0.000 0.572 33 R N 0.809 121.367 120.500 0.097 0.000 2.096 33 R HA 0.121 4.457 4.340 -0.007 0.000 0.235 33 R C 1.102 177.441 176.300 0.065 0.000 1.127 33 R CA 1.434 57.565 56.100 0.052 0.000 0.968 33 R CB -1.518 28.831 30.300 0.082 0.000 0.861 33 R HN 0.835 nan 8.270 nan 0.000 0.440 37 A N 1.144 124.021 122.820 0.095 0.000 1.897 37 A HA 0.113 4.429 4.320 -0.007 0.000 0.215 37 A C 2.330 179.969 177.584 0.092 0.000 1.181 37 A CA 1.981 54.077 52.037 0.099 0.000 0.620 37 A CB -0.570 18.465 19.000 0.059 0.000 0.821 37 A HN 0.415 nan 8.150 nan 0.000 0.443 38 A N -0.403 122.457 122.820 0.067 0.000 1.933 38 A HA -0.030 4.286 4.320 -0.007 0.000 0.218 38 A C 2.147 179.767 177.584 0.059 0.000 1.175 38 A CA 1.553 53.621 52.037 0.052 0.000 0.628 38 A CB -0.510 18.511 19.000 0.035 0.000 0.814 38 A HN 0.461 nan 8.150 nan 0.000 0.444 39 L N -2.119 119.143 121.223 0.064 0.000 2.095 39 L HA -0.084 4.252 4.340 -0.007 0.000 0.204 39 L C 2.658 179.588 176.870 0.100 0.000 1.080 39 L CA 1.102 55.975 54.840 0.056 0.000 0.759 39 L CB -0.504 41.570 42.059 0.024 0.000 0.914 39 L HN 0.442 nan 8.230 nan 0.000 0.439 40 H N 0.539 119.622 119.070 0.022 0.000 2.387 40 H HA -0.153 4.399 4.556 -0.008 0.000 0.299 40 H C 1.685 177.026 175.328 0.022 0.000 1.090 40 H CA 1.542 57.604 56.048 0.023 0.000 1.332 40 H CB 0.049 29.825 29.762 0.022 0.000 1.386 40 H HN 0.305 nan 8.280 nan 0.000 0.516 41 D N -0.193 120.294 120.400 0.146 0.000 2.149 41 D HA -0.032 4.604 4.640 -0.007 0.000 0.201 41 D C 2.012 178.353 176.300 0.069 0.000 0.972 41 D CA 1.102 55.141 54.000 0.065 0.000 0.835 41 D CB -0.276 40.547 40.800 0.037 0.000 0.966 41 D HN 0.405 nan 8.370 nan 0.000 0.476 42 A N 0.551 123.416 122.820 0.075 0.000 2.167 42 A HA 0.019 4.334 4.320 -0.007 0.000 0.214 42 A C 1.968 179.593 177.584 0.069 0.000 1.151 42 A CA 0.291 52.365 52.037 0.061 0.000 0.735 42 A CB -0.200 18.829 19.000 0.048 0.000 0.802 42 A HN 0.182 nan 8.150 nan 0.000 0.467 43 L N -1.298 119.982 121.223 0.095 0.000 2.298 43 L HA 0.129 4.465 4.340 -0.007 0.000 0.209 43 L C 2.321 179.251 176.870 0.101 0.000 1.084 43 L CA 0.916 55.812 54.840 0.094 0.000 0.816 43 L CB -0.525 41.590 42.059 0.094 0.000 0.967 43 L HN 0.382 nan 8.230 nan 0.000 0.460 44 R N -0.073 120.497 120.500 0.116 0.000 2.066 44 R HA -0.041 4.295 4.340 -0.007 0.000 0.232 44 R C 0.476 176.810 176.300 0.057 0.000 1.131 44 R CA 0.684 56.834 56.100 0.083 0.000 0.955 44 R CB 0.065 30.396 30.300 0.051 0.000 0.851 44 R HN 0.280 nan 8.270 nan 0.000 0.432 45 R N 0.342 120.873 120.500 0.053 0.000 2.357 45 R HA 0.459 4.794 4.340 -0.007 0.000 0.296 45 R C -0.308 176.024 176.300 0.053 0.000 1.052 45 R CA 0.324 56.451 56.100 0.046 0.000 0.988 45 R CB 1.543 31.867 30.300 0.042 0.000 1.025 45 R HN 0.293 nan 8.270 nan 0.000 0.469 49 D N 0.688 121.101 120.400 0.022 0.000 2.440 49 D HA 0.376 5.011 4.640 -0.007 0.000 0.239 49 D C 0.399 176.698 176.300 -0.002 0.000 1.084 49 D CA -0.528 53.480 54.000 0.014 0.000 0.843 49 D CB 1.571 42.406 40.800 0.059 0.000 1.097 49 D HN -0.116 nan 8.370 nan 0.000 0.531 50 D N 1.513 121.853 120.400 -0.100 0.000 2.309 50 D HA -0.138 4.498 4.640 -0.007 0.000 0.212 50 D C 1.289 177.576 176.300 -0.022 0.000 0.968 50 D CA 0.865 54.803 54.000 -0.104 0.000 0.882 50 D CB 0.194 40.874 40.800 -0.200 0.000 0.918 50 D HN 0.560 nan 8.370 nan 0.000 0.503 51 H N -0.577 118.549 119.070 0.094 0.000 2.502 51 H HA 0.090 4.642 4.556 -0.007 0.000 0.283 51 H C 0.378 175.688 175.328 -0.031 0.000 1.015 51 H CA 0.253 56.315 56.048 0.024 0.000 1.298 51 H CB 0.311 30.070 29.762 -0.006 0.000 1.411 51 H HN -0.036 nan 8.280 nan 0.000 0.556 52 V N 1.968 121.975 119.914 0.155 0.000 2.364 52 V HA 0.086 4.202 4.120 -0.007 0.000 0.272 52 V C 0.699 176.937 176.094 0.241 0.000 1.036 52 V CA -0.182 62.188 62.300 0.116 0.000 0.880 52 V CB 1.256 33.134 31.823 0.092 0.000 0.991 52 V HN 0.433 nan 8.190 nan 0.000 0.460 53 H N 2.555 121.642 119.070 0.029 0.000 2.506 53 H HA 0.360 4.912 4.556 -0.007 0.000 0.289 53 H C -0.036 175.300 175.328 0.014 0.000 1.009 53 H CA 0.179 56.236 56.048 0.015 0.000 1.303 53 H CB 1.383 31.151 29.762 0.011 0.000 1.453 53 H HN 0.428 nan 8.280 nan 0.000 0.526 54 V N 2.440 122.442 119.914 0.146 0.000 2.789 54 V HA 0.208 4.324 4.120 -0.007 0.000 0.311 54 V C -0.862 175.271 176.094 0.065 0.000 1.073 54 V CA -0.816 61.535 62.300 0.085 0.000 0.921 54 V CB 3.177 35.040 31.823 0.067 0.000 1.009 54 V HN 0.155 nan 8.190 nan 0.000 0.426 55 L N 3.803 125.063 121.223 0.061 0.000 2.317 55 L HA 0.699 5.034 4.340 -0.007 0.000 0.281 55 L C -0.545 176.364 176.870 0.065 0.000 1.024 55 L CA -0.535 54.341 54.840 0.060 0.000 0.810 55 L CB 1.832 43.927 42.059 0.060 0.000 1.240 55 L HN 0.387 nan 8.230 nan 0.000 0.427 56 V N 4.431 124.386 119.914 0.068 0.000 2.525 56 V HA 0.427 4.543 4.120 -0.007 0.000 0.299 56 V C -0.283 175.876 176.094 0.109 0.000 1.034 56 V CA -0.483 61.867 62.300 0.083 0.000 0.863 56 V CB 2.415 34.274 31.823 0.060 0.000 0.999 56 V HN 0.473 nan 8.190 nan 0.000 0.423 57 I N 4.991 125.650 120.570 0.149 0.000 2.321 57 I HA 0.450 4.615 4.170 -0.007 0.000 0.291 57 I C -0.322 175.981 176.117 0.309 0.000 0.998 57 I CA -0.143 61.270 61.300 0.188 0.000 1.227 57 I CB 1.011 39.130 38.000 0.197 0.000 1.368 57 I HN 0.567 nan 8.210 nan 0.000 0.466 58 H N 4.917 124.050 119.070 0.104 0.000 2.505 58 H HA 0.717 5.268 4.556 -0.007 0.000 0.338 58 H C -0.269 175.015 175.328 -0.072 0.000 1.057 58 H CA -1.422 54.694 56.048 0.112 0.000 1.202 58 H CB 1.733 31.528 29.762 0.055 0.000 1.466 58 H HN 0.605 nan 8.280 nan 0.000 0.499 59 G N 6.826 115.702 108.800 0.126 0.000 3.039 59 G HA2 0.276 4.231 3.960 -0.007 0.000 0.329 59 G HA3 0.276 4.231 3.960 -0.007 0.000 0.329 59 G C -2.870 171.984 174.900 -0.077 0.000 1.361 59 G CA -1.425 43.429 45.100 -0.410 0.000 1.088 59 G HN 0.435 nan 8.290 nan 0.000 0.501 60 P HA 0.356 nan 4.420 nan 0.000 0.270 60 P C 0.928 178.333 177.300 0.175 0.000 1.223 60 P CA 1.036 64.084 63.100 -0.087 0.000 0.785 60 P CB 1.380 32.922 31.700 -0.264 0.000 0.923 61 G N 2.322 111.203 108.800 0.135 0.000 2.681 61 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.220 61 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.220 61 G C 0.996 175.953 174.900 0.096 0.000 1.353 61 G CA 0.205 45.366 45.100 0.101 0.000 0.872 61 G HN 0.713 nan 8.290 nan 0.000 0.557 62 R N -0.587 119.942 120.500 0.048 0.000 2.200 62 R HA 0.054 4.389 4.340 -0.007 0.000 0.234 62 R C 1.155 177.473 176.300 0.031 0.000 1.127 62 R CA 1.680 57.796 56.100 0.028 0.000 0.989 62 R CB -0.201 30.101 30.300 0.002 0.000 0.869 62 R HN 0.520 nan 8.270 nan 0.000 0.459 63 I N 0.711 121.307 120.570 0.042 0.000 2.436 63 I HA 0.151 4.317 4.170 -0.007 0.000 0.289 63 I C 0.105 176.327 176.117 0.176 0.000 1.010 63 I CA -0.934 60.400 61.300 0.057 0.000 1.098 63 I CB 1.751 39.734 38.000 -0.029 0.000 1.266 63 I HN -0.110 nan 8.210 nan 0.000 0.434 64 F N 5.930 125.920 119.950 0.067 0.000 2.118 64 F HA 0.143 4.665 4.527 -0.007 0.000 0.293 64 F C 0.689 176.591 175.800 0.168 0.000 1.102 64 F CA 0.366 58.436 58.000 0.116 0.000 1.247 64 F CB 0.359 39.391 39.000 0.054 0.000 1.017 64 F HN 0.479 nan 8.300 nan 0.000 0.475 65 C N 0.314 119.624 119.300 0.017 0.000 3.135 65 C HA 0.589 5.044 4.460 -0.007 0.000 0.428 65 C C 0.839 175.852 174.990 0.039 0.000 0.972 65 C CA -0.534 58.443 59.018 -0.068 0.000 1.218 65 C CB 0.093 27.674 27.740 -0.264 0.000 1.595 65 C HN 0.631 nan 8.230 nan 0.000 0.576 66 A N 3.520 126.345 122.820 0.009 0.000 2.206 66 A HA 0.571 4.887 4.320 -0.007 0.000 0.211 66 A C 1.527 179.119 177.584 0.014 0.000 1.158 66 A CA 1.797 53.843 52.037 0.015 0.000 0.761 66 A CB -0.747 18.253 19.000 -0.001 0.000 0.801 66 A HN 2.785 nan 8.150 nan 0.000 0.473 67 G N -1.220 107.573 108.800 -0.012 0.000 2.482 67 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.214 67 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.214 67 G C -0.474 174.396 174.900 -0.049 0.000 1.271 67 G CA -0.263 44.794 45.100 -0.073 0.000 0.944 67 G HN 0.530 nan 8.290 nan 0.000 0.568 68 H N 1.252 120.375 119.070 0.088 0.000 2.972 68 H HA 0.222 4.774 4.556 -0.007 0.000 0.343 68 H C 0.331 175.710 175.328 0.085 0.000 1.054 68 H CA 0.653 56.762 56.048 0.102 0.000 1.412 68 H CB 0.679 30.541 29.762 0.167 0.000 1.385 68 H HN 0.504 nan 8.280 nan 0.000 0.600 69 D N 3.388 123.919 120.400 0.218 0.000 2.346 69 D HA 0.015 4.651 4.640 -0.007 0.000 0.260 69 D C -0.099 176.290 176.300 0.149 0.000 1.252 69 D CA -0.253 53.832 54.000 0.142 0.000 0.895 69 D CB 0.183 41.054 40.800 0.119 0.000 1.097 69 D HN 0.348 nan 8.370 nan 0.000 0.489 70 L N 5.672 126.966 121.223 0.119 0.000 2.536 70 L HA 0.100 4.435 4.340 -0.007 0.000 0.282 70 L C 0.787 177.704 176.870 0.077 0.000 1.174 70 L CA 0.037 54.941 54.840 0.107 0.000 0.989 70 L CB -0.381 41.731 42.059 0.090 0.000 1.311 70 L HN 0.231 nan 8.230 nan 0.000 0.455 71 K N 2.058 122.509 120.400 0.085 0.000 2.371 71 K HA 0.632 4.948 4.320 -0.007 0.000 0.251 71 K C -1.116 175.497 176.600 0.021 0.000 0.934 71 K CA -1.006 55.303 56.287 0.037 0.000 0.798 71 K CB 2.493 35.005 32.500 0.021 0.000 1.204 71 K HN 0.049 nan 8.250 nan 0.000 0.427 72 E N 3.090 123.275 120.200 -0.025 0.000 2.171 72 E HA 0.409 4.755 4.350 -0.007 0.000 0.271 72 E C -0.451 176.085 176.600 -0.107 0.000 0.916 72 E CA -0.631 55.747 56.400 -0.037 0.000 0.774 72 E CB 1.962 31.654 29.700 -0.014 0.000 1.128 72 E HN 0.531 nan 8.360 nan 0.000 0.403 73 I N 1.235 121.723 120.570 -0.137 0.000 2.530 73 I HA 0.579 4.744 4.170 -0.007 0.000 0.297 73 I C 0.549 176.609 176.117 -0.094 0.000 1.011 73 I CA -0.710 60.476 61.300 -0.189 0.000 1.107 73 I CB 2.140 39.912 38.000 -0.381 0.000 1.285 73 I HN 0.489 nan 8.210 nan 0.000 0.436 83 G N 0.711 109.524 108.800 0.022 0.000 2.370 83 G HA2 -0.170 3.785 3.960 -0.007 0.000 0.174 83 G HA3 -0.170 3.785 3.960 -0.007 0.000 0.174 83 G C 1.354 176.292 174.900 0.063 0.000 1.002 83 G CA 0.835 45.956 45.100 0.035 0.000 0.730 83 G HN 0.888 nan 8.290 nan 0.000 0.497 84 R N 0.677 121.205 120.500 0.047 0.000 2.148 84 R HA 0.520 4.855 4.340 -0.007 0.000 0.223 84 R C 1.231 177.548 176.300 0.029 0.000 1.088 84 R CA 0.982 57.105 56.100 0.038 0.000 0.985 84 R CB -0.058 30.262 30.300 0.034 0.000 0.880 84 R HN 0.852 nan 8.270 nan 0.000 0.451 85 A N 0.869 123.718 122.820 0.048 0.000 2.354 85 A HA 0.445 4.761 4.320 -0.007 0.000 0.281 85 A C -0.006 177.667 177.584 0.147 0.000 1.174 85 A CA -0.149 51.920 52.037 0.054 0.000 0.828 85 A CB -0.209 18.818 19.000 0.046 0.000 1.099 85 A HN 0.667 nan 8.150 nan 0.000 0.516 86 F N 1.193 121.088 119.950 -0.092 0.000 2.305 86 F HA -0.251 4.272 4.527 -0.007 0.000 0.693 86 F C 0.967 176.642 175.800 -0.208 0.000 0.488 86 F CA 1.488 59.416 58.000 -0.120 0.000 1.388 86 F CB -1.277 37.661 39.000 -0.104 0.000 2.168 86 F HN 0.348 nan 8.300 nan 0.000 0.266 87 V N 1.351 121.026 119.914 -0.397 0.000 2.427 87 V HA -0.207 3.908 4.120 -0.007 0.000 0.248 87 V C 2.149 177.833 176.094 -0.684 0.000 1.051 87 V CA 2.902 64.778 62.300 -0.708 0.000 1.048 87 V CB -0.674 30.945 31.823 -0.340 0.000 0.666 87 V HN 0.732 nan 8.190 nan 0.000 0.456 88 T N -0.860 113.516 114.554 -0.296 0.000 2.857 88 T HA -0.184 4.162 4.350 -0.007 0.000 0.266 88 T C 1.625 176.233 174.700 -0.154 0.000 1.048 88 T CA 1.663 63.684 62.100 -0.131 0.000 1.139 88 T CB -0.282 68.563 68.868 -0.039 0.000 0.874 88 T HN 0.616 nan 8.240 nan 0.000 0.455 89 D N 0.433 120.702 120.400 -0.217 0.000 2.183 89 D HA -0.025 4.611 4.640 -0.007 0.000 0.203 89 D C 1.936 178.081 176.300 -0.259 0.000 0.969 89 D CA 0.366 54.256 54.000 -0.182 0.000 0.842 89 D CB -0.173 40.540 40.800 -0.145 0.000 0.957 89 D HN 0.183 nan 8.370 nan 0.000 0.484 90 L N -0.605 120.308 121.223 -0.516 0.000 2.023 90 L HA -0.010 4.325 4.340 -0.007 0.000 0.205 90 L C 1.711 178.420 176.870 -0.268 0.000 1.073 90 L CA 1.502 56.003 54.840 -0.564 0.000 0.745 90 L CB -0.657 40.769 42.059 -1.056 0.000 0.900 90 L HN -0.013 nan 8.230 nan 0.000 0.435 91 F N 0.420 120.240 119.950 -0.216 0.000 2.234 91 F HA -0.097 4.425 4.527 -0.007 0.000 0.299 91 F C 2.545 178.322 175.800 -0.038 0.000 1.087 91 F CA 1.119 59.054 58.000 -0.107 0.000 1.340 91 F CB -0.970 37.973 39.000 -0.095 0.000 1.031 91 F HN 0.248 nan 8.300 nan 0.000 0.500 92 E N -0.164 120.106 120.200 0.117 0.000 2.152 92 E HA -0.091 4.254 4.350 -0.007 0.000 0.192 92 E C 2.399 179.045 176.600 0.077 0.000 0.983 92 E CA 0.819 57.267 56.400 0.079 0.000 0.818 92 E CB -0.191 29.534 29.700 0.042 0.000 0.758 92 E HN 0.310 nan 8.360 nan 0.000 0.467 93 A N 0.751 123.608 122.820 0.061 0.000 1.898 93 A HA -0.187 4.129 4.320 -0.007 0.000 0.216 93 A C 2.373 180.023 177.584 0.110 0.000 1.181 93 A CA 1.146 53.240 52.037 0.094 0.000 0.620 93 A CB -0.981 18.050 19.000 0.051 0.000 0.819 93 A HN 0.450 nan 8.150 nan 0.000 0.442 94 C N -0.602 118.773 119.300 0.125 0.000 2.432 94 C HA -0.059 4.397 4.460 -0.007 0.000 0.277 94 C C 3.107 178.141 174.990 0.073 0.000 1.249 94 C CA 1.716 60.821 59.018 0.145 0.000 1.725 94 C CB -1.233 26.704 27.740 0.329 0.000 2.028 94 C HN 0.550 nan 8.230 nan 0.000 0.477 95 S N 0.657 116.406 115.700 0.081 0.000 2.382 95 S HA -0.056 4.410 4.470 -0.007 0.000 0.228 95 S C 2.145 176.744 174.600 -0.001 0.000 1.027 95 S CA 1.339 59.559 58.200 0.033 0.000 0.991 95 S CB -0.500 62.724 63.200 0.041 0.000 0.823 95 S HN 0.827 nan 8.310 nan 0.000 0.469 96 A N 0.973 123.812 122.820 0.032 0.000 1.969 96 A HA 0.107 4.423 4.320 -0.007 0.000 0.218 96 A C 1.153 178.675 177.584 -0.104 0.000 1.169 96 A CA 0.607 52.679 52.037 0.059 0.000 0.635 96 A CB -0.494 18.630 19.000 0.207 0.000 0.810 96 A HN 0.411 nan 8.150 nan 0.000 0.445 100 D N 0.877 121.225 120.400 -0.086 0.000 2.178 100 D HA -0.121 4.515 4.640 -0.007 0.000 0.201 100 D C 1.992 178.295 176.300 0.004 0.000 0.980 100 D CA 1.331 55.326 54.000 -0.009 0.000 0.842 100 D CB 0.421 41.230 40.800 0.014 0.000 0.948 100 D HN 0.226 nan 8.370 nan 0.000 0.472 101 L N 0.629 121.829 121.223 -0.038 0.000 2.072 101 L HA 0.018 4.354 4.340 -0.007 0.000 0.205 101 L C 2.187 179.073 176.870 0.026 0.000 1.079 101 L CA 1.611 56.447 54.840 -0.007 0.000 0.752 101 L CB -0.619 41.425 42.059 -0.025 0.000 0.906 101 L HN -0.072 nan 8.230 nan 0.000 0.436 102 A N -1.871 120.960 122.820 0.018 0.000 1.968 102 A HA -0.177 4.138 4.320 -0.007 0.000 0.217 102 A C 1.730 179.435 177.584 0.201 0.000 1.169 102 A CA 1.293 53.370 52.037 0.068 0.000 0.638 102 A CB -0.769 18.247 19.000 0.028 0.000 0.812 102 A HN 0.592 nan 8.150 nan 0.000 0.446 103 H N -1.557 117.507 119.070 -0.009 0.000 2.533 103 H HA 0.135 4.687 4.556 -0.007 0.000 0.271 103 H C 0.469 175.798 175.328 0.002 0.000 1.000 103 H CA -1.158 54.886 56.048 -0.006 0.000 1.149 103 H CB -0.788 28.974 29.762 0.000 0.000 1.375 103 H HN 0.416 nan 8.280 nan 0.000 0.582 104 C N 2.561 121.929 119.300 0.112 0.000 2.648 104 C HA 0.095 4.550 4.460 -0.007 0.000 0.415 104 C C -0.706 174.307 174.990 0.038 0.000 1.366 104 C CA -1.298 57.761 59.018 0.067 0.000 1.756 104 C CB 0.488 28.262 27.740 0.057 0.000 2.549 104 C HN 0.320 nan 8.230 nan 0.000 0.597 105 P HA -0.034 nan 4.420 nan 0.000 0.223 105 P C -0.306 176.999 177.300 0.008 0.000 1.151 105 P CA 1.251 64.356 63.100 0.007 0.000 0.787 105 P CB 0.064 31.767 31.700 0.005 0.000 0.788 106 K N 0.342 120.754 120.400 0.021 0.000 2.201 106 K HA 0.286 4.601 4.320 -0.007 0.000 0.278 106 K C -2.467 174.152 176.600 0.032 0.000 1.027 106 K CA -2.316 53.987 56.287 0.027 0.000 0.909 106 K CB 0.164 32.689 32.500 0.043 0.000 1.062 106 K HN -0.103 nan 8.250 nan 0.000 0.465 107 P HA -0.073 nan 4.420 nan 0.000 0.261 107 P C -0.817 176.511 177.300 0.046 0.000 1.183 107 P CA 0.194 63.314 63.100 0.034 0.000 0.761 107 P CB 0.394 32.114 31.700 0.033 0.000 0.785 108 T N 1.805 116.386 114.554 0.045 0.000 2.779 108 T HA 0.731 5.077 4.350 -0.007 0.000 0.280 108 T C -0.238 174.498 174.700 0.061 0.000 0.987 108 T CA -0.725 61.408 62.100 0.054 0.000 0.966 108 T CB 0.496 69.393 68.868 0.049 0.000 0.933 108 T HN 0.109 nan 8.240 nan 0.000 0.442 109 I N 2.317 122.936 120.570 0.081 0.000 2.466 109 I HA 0.604 4.770 4.170 -0.007 0.000 0.289 109 I C 0.187 176.373 176.117 0.115 0.000 1.026 109 I CA -1.289 60.074 61.300 0.106 0.000 1.078 109 I CB 1.929 40.023 38.000 0.155 0.000 1.249 109 I HN 0.890 nan 8.210 nan 0.000 0.429 110 A N 6.364 129.235 122.820 0.084 0.000 2.309 110 A HA 0.705 5.020 4.320 -0.007 0.000 0.298 110 A C -0.924 176.703 177.584 0.071 0.000 1.165 110 A CA -0.380 51.708 52.037 0.085 0.000 0.821 110 A CB 0.963 19.947 19.000 -0.025 0.000 1.102 110 A HN 0.586 nan 8.150 nan 0.000 0.500 111 L N 4.058 125.359 121.223 0.131 0.000 2.301 111 L HA 0.563 4.899 4.340 -0.007 0.000 0.278 111 L C -1.000 175.940 176.870 0.116 0.000 1.022 111 L CA -0.207 54.690 54.840 0.095 0.000 0.854 111 L CB 1.150 43.193 42.059 -0.027 0.000 1.226 111 L HN 0.340 nan 8.230 nan 0.000 0.429 112 V N 5.814 125.708 119.914 -0.033 0.000 2.334 112 V HA 0.392 4.507 4.120 -0.007 0.000 0.281 112 V C 0.548 176.671 176.094 0.048 0.000 1.016 112 V CA -0.320 61.923 62.300 -0.095 0.000 0.832 112 V CB 1.152 32.779 31.823 -0.327 0.000 0.999 112 V HN 0.813 nan 8.190 nan 0.000 0.439 113 E N 3.277 123.559 120.200 0.137 0.000 2.693 113 E HA 0.536 4.881 4.350 -0.007 0.000 0.214 113 E C 0.563 177.207 176.600 0.074 0.000 0.990 113 E CA 0.050 56.514 56.400 0.106 0.000 1.047 113 E CB 1.357 31.143 29.700 0.143 0.000 1.039 113 E HN 0.694 nan 8.360 nan 0.000 0.475 114 G N 1.021 109.852 108.800 0.052 0.000 2.753 114 G HA2 0.374 4.329 3.960 -0.007 0.000 0.303 114 G HA3 0.374 4.329 3.960 -0.007 0.000 0.303 114 G C -1.559 173.290 174.900 -0.085 0.000 1.242 114 G CA -0.993 44.113 45.100 0.010 0.000 0.810 114 G HN 0.161 nan 8.290 nan 0.000 0.515 115 I N 1.263 121.803 120.570 -0.051 0.000 2.416 115 I HA 0.568 4.733 4.170 -0.007 0.000 0.288 115 I C 0.289 176.419 176.117 0.022 0.000 1.051 115 I CA -0.569 60.672 61.300 -0.099 0.000 1.375 115 I CB 1.005 38.962 38.000 -0.072 0.000 1.407 115 I HN 0.535 nan 8.210 nan 0.000 0.516 116 A N 5.984 128.785 122.820 -0.030 0.000 2.316 116 A HA 0.533 4.848 4.320 -0.007 0.000 0.324 116 A C -0.151 177.509 177.584 0.126 0.000 1.375 116 A CA -0.416 51.721 52.037 0.167 0.000 0.882 116 A CB 0.719 19.838 19.000 0.198 0.000 1.152 116 A HN 0.710 nan 8.150 nan 0.000 0.512 117 T N 1.276 115.894 114.554 0.106 0.000 2.918 117 T HA 0.678 5.023 4.350 -0.007 0.000 0.286 117 T C 0.850 175.582 174.700 0.054 0.000 1.026 117 T CA 0.970 63.112 62.100 0.070 0.000 1.031 117 T CB 1.190 70.081 68.868 0.038 0.000 1.046 117 T HN 2.483 nan 8.240 nan 0.000 0.479 118 A N 3.003 125.844 122.820 0.035 0.000 5.236 118 A HA -0.195 4.120 4.320 -0.007 0.000 0.326 118 A C 2.050 179.628 177.584 -0.011 0.000 1.825 118 A CA 2.176 54.218 52.037 0.007 0.000 0.710 118 A CB -2.192 16.816 19.000 0.014 0.000 1.383 118 A HN 2.232 nan 8.150 nan 0.000 0.386 119 A N -0.937 121.835 122.820 -0.080 0.000 2.172 119 A HA 0.343 4.659 4.320 -0.007 0.000 0.216 119 A C 2.472 180.016 177.584 -0.067 0.000 1.154 119 A CA 2.041 53.986 52.037 -0.154 0.000 0.701 119 A CB -1.245 17.445 19.000 -0.516 0.000 0.789 119 A HN 2.225 nan 8.150 nan 0.000 0.465 120 G N -0.666 108.134 108.800 -0.000 0.000 2.464 120 G HA2 0.044 3.999 3.960 -0.007 0.000 0.217 120 G HA3 0.044 3.999 3.960 -0.007 0.000 0.217 120 G C 1.327 176.377 174.900 0.250 0.000 1.138 120 G CA 0.939 46.103 45.100 0.106 0.000 0.793 120 G HN 0.464 nan 8.290 nan 0.000 0.539 121 L N 0.202 121.527 121.223 0.170 0.000 2.270 121 L HA 0.188 4.523 4.340 -0.007 0.000 0.210 121 L C 2.600 179.541 176.870 0.118 0.000 1.104 121 L CA 1.730 56.676 54.840 0.178 0.000 0.804 121 L CB -0.383 41.769 42.059 0.154 0.000 0.937 121 L HN 0.346 nan 8.230 nan 0.000 0.450 122 Q N -0.486 119.359 119.800 0.074 0.000 2.079 122 Q HA -0.149 4.186 4.340 -0.007 0.000 0.200 122 Q C 1.209 177.243 176.000 0.056 0.000 0.974 122 Q CA 0.932 56.758 55.803 0.039 0.000 0.840 122 Q CB -0.159 28.581 28.738 0.005 0.000 0.898 122 Q HN 0.435 nan 8.270 nan 0.000 0.430 126 A N -0.386 122.437 122.820 0.006 0.000 2.072 126 A HA 0.313 4.629 4.320 -0.007 0.000 0.216 126 A C 1.104 178.693 177.584 0.009 0.000 1.156 126 A CA 1.089 53.128 52.037 0.004 0.000 0.701 126 A CB -0.825 18.178 19.000 0.005 0.000 0.816 126 A HN 0.723 nan 8.150 nan 0.000 0.458 127 C N 0.539 119.847 119.300 0.013 0.000 2.656 127 C HA 0.155 4.611 4.460 -0.007 0.000 0.391 127 C C 1.494 176.478 174.990 -0.010 0.000 1.300 127 C CA -0.476 58.551 59.018 0.015 0.000 2.302 127 C CB 0.180 27.936 27.740 0.026 0.000 2.655 127 C HN 0.591 nan 8.230 nan 0.000 0.656 128 D N 0.271 120.670 120.400 -0.002 0.000 2.097 128 D HA 0.012 4.648 4.640 -0.007 0.000 0.197 128 D C 0.411 176.684 176.300 -0.045 0.000 0.984 128 D CA 1.419 55.410 54.000 -0.015 0.000 0.826 128 D CB 0.123 40.925 40.800 0.003 0.000 0.973 128 D HN 0.450 nan 8.370 nan 0.000 0.460 129 L N -0.417 120.780 121.223 -0.044 0.000 2.323 129 L HA 0.673 5.009 4.340 -0.007 0.000 0.265 129 L C -0.556 176.197 176.870 -0.195 0.000 1.012 129 L CA -0.985 53.777 54.840 -0.130 0.000 0.820 129 L CB 2.264 44.315 42.059 -0.013 0.000 1.334 129 L HN -0.179 nan 8.230 nan 0.000 0.427 130 A N 1.380 123.936 122.820 -0.439 0.000 2.408 130 A HA 0.760 5.075 4.320 -0.007 0.000 0.295 130 A C -1.951 175.252 177.584 -0.634 0.000 1.040 130 A CA -0.324 51.494 52.037 -0.365 0.000 0.707 130 A CB 1.039 19.888 19.000 -0.251 0.000 1.235 130 A HN 0.521 nan 8.150 nan 0.000 0.418 131 Y N 0.785 121.082 120.300 -0.005 0.000 2.361 131 Y HA 0.685 5.230 4.550 -0.008 0.000 0.337 131 Y C 0.444 176.353 175.900 0.015 0.000 0.965 131 Y CA -0.210 57.902 58.100 0.021 0.000 1.091 131 Y CB 2.342 40.847 38.460 0.074 0.000 1.182 131 Y HN 0.991 nan 8.280 nan 0.000 0.450 132 A N 1.576 124.492 122.820 0.159 0.000 2.423 132 A HA 0.820 5.136 4.320 -0.007 0.000 0.304 132 A C -0.442 177.210 177.584 0.114 0.000 1.104 132 A CA -0.676 51.443 52.037 0.136 0.000 0.757 132 A CB 1.119 20.253 19.000 0.222 0.000 1.313 132 A HN 0.701 nan 8.150 nan 0.000 0.423 133 S N 0.777 116.530 115.700 0.088 0.000 2.672 133 S HA 0.575 5.040 4.470 -0.007 0.000 0.276 133 S C -1.842 172.800 174.600 0.070 0.000 1.207 133 S CA -0.992 57.247 58.200 0.066 0.000 1.002 133 S CB 1.049 64.281 63.200 0.054 0.000 0.998 133 S HN 0.482 nan 8.310 nan 0.000 0.542 134 P HA 0.041 nan 4.420 nan 0.000 0.230 134 P C 0.876 178.206 177.300 0.051 0.000 1.158 134 P CA 0.994 64.131 63.100 0.063 0.000 0.769 134 P CB -0.257 31.472 31.700 0.047 0.000 0.807 135 A N -0.344 122.494 122.820 0.030 0.000 2.251 135 A HA 0.413 4.729 4.320 -0.007 0.000 0.209 135 A C 1.289 178.852 177.584 -0.036 0.000 1.187 135 A CA 0.051 52.091 52.037 0.006 0.000 0.823 135 A CB -0.644 18.362 19.000 0.010 0.000 0.846 135 A HN 0.223 nan 8.150 nan 0.000 0.486 136 A N 0.786 123.575 122.820 -0.051 0.000 2.404 136 A HA 0.559 4.875 4.320 -0.007 0.000 0.273 136 A C 0.424 177.749 177.584 -0.433 0.000 1.144 136 A CA -0.304 51.591 52.037 -0.236 0.000 0.806 136 A CB 0.024 18.908 19.000 -0.194 0.000 1.080 136 A HN 0.538 nan 8.150 nan 0.000 0.509 137 R N 0.991 121.161 120.500 -0.550 0.000 2.668 137 R HA 0.696 5.032 4.340 -0.007 0.000 0.279 137 R C -1.586 174.243 176.300 -0.785 0.000 0.976 137 R CA -0.319 55.512 56.100 -0.448 0.000 0.978 137 R CB 1.487 31.685 30.300 -0.169 0.000 1.133 137 R HN 0.641 nan 8.270 nan 0.000 0.484 138 F N 0.395 120.396 119.950 0.085 0.000 2.561 138 F HA 0.517 5.039 4.527 -0.007 0.000 0.313 138 F C -0.299 175.565 175.800 0.108 0.000 1.126 138 F CA -0.825 57.229 58.000 0.089 0.000 0.918 138 F CB 1.929 40.990 39.000 0.102 0.000 1.199 138 F HN 0.389 nan 8.300 nan 0.000 0.444 139 C N 4.276 123.704 119.300 0.214 0.000 3.170 139 C HA 0.741 5.197 4.460 -0.007 0.000 0.319 139 C C -1.438 173.602 174.990 0.084 0.000 1.260 139 C CA -0.842 58.264 59.018 0.148 0.000 1.374 139 C CB 1.422 29.203 27.740 0.068 0.000 1.739 139 C HN 0.862 nan 8.230 nan 0.000 0.479 140 L N 5.514 126.763 121.223 0.044 0.000 2.457 140 L HA 0.360 4.695 4.340 -0.007 0.000 0.252 140 L C -1.569 175.267 176.870 -0.057 0.000 1.132 140 L CA -0.999 53.824 54.840 -0.027 0.000 0.938 140 L CB 1.559 43.569 42.059 -0.081 0.000 1.246 140 L HN 0.608 nan 8.230 nan 0.000 0.476 141 P HA -0.000 nan 4.420 nan 0.000 0.258 141 P C 1.371 178.646 177.300 -0.042 0.000 1.319 141 P CA 0.205 63.284 63.100 -0.035 0.000 0.785 141 P CB 0.456 32.148 31.700 -0.013 0.000 1.252 142 G N 1.908 110.659 108.800 -0.082 0.000 2.529 142 G HA2 -0.327 3.628 3.960 -0.007 0.000 0.219 142 G HA3 -0.327 3.628 3.960 -0.007 0.000 0.219 142 G C 1.586 176.473 174.900 -0.022 0.000 1.177 142 G CA 1.736 46.796 45.100 -0.067 0.000 0.773 142 G HN 0.292 nan 8.290 nan 0.000 0.573 143 V N -1.332 118.553 119.914 -0.048 0.000 2.568 143 V HA -0.219 3.897 4.120 -0.007 0.000 0.253 143 V C 2.485 178.590 176.094 0.018 0.000 1.072 143 V CA 2.364 64.672 62.300 0.014 0.000 1.084 143 V CB -0.855 30.974 31.823 0.010 0.000 0.676 143 V HN 0.500 nan 8.190 nan 0.000 0.469 144 Q N 0.972 120.772 119.800 0.001 0.000 2.119 144 Q HA -0.072 4.263 4.340 -0.007 0.000 0.201 144 Q C 1.629 177.639 176.000 0.016 0.000 0.972 144 Q CA 1.518 57.323 55.803 0.004 0.000 0.847 144 Q CB -0.288 28.446 28.738 -0.007 0.000 0.903 144 Q HN 0.683 nan 8.270 nan 0.000 0.433 145 N N -0.535 118.179 118.700 0.024 0.000 2.370 145 N HA 0.051 4.787 4.740 -0.007 0.000 0.198 145 N C 0.536 176.074 175.510 0.046 0.000 1.156 145 N CA 0.882 53.953 53.050 0.035 0.000 0.839 145 N CB 1.223 39.736 38.487 0.044 0.000 0.989 145 N HN 0.404 nan 8.380 nan 0.000 0.468 146 G N -0.335 108.494 108.800 0.047 0.000 2.141 146 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.242 146 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.242 146 G C 0.468 175.414 174.900 0.077 0.000 0.982 146 G CA 0.224 45.358 45.100 0.057 0.000 0.662 146 G HN 0.624 nan 8.290 nan 0.000 0.527 147 G N -1.278 107.575 108.800 0.089 0.000 3.234 147 G HA2 0.887 4.842 3.960 -0.007 0.000 0.159 147 G HA3 0.887 4.842 3.960 -0.007 0.000 0.159 147 G C -0.670 174.351 174.900 0.203 0.000 1.175 147 G CA -0.359 44.816 45.100 0.125 0.000 0.900 147 G HN 0.962 nan 8.290 nan 0.000 0.621 151 T N 1.543 116.076 114.554 -0.034 0.000 2.746 151 T HA -0.026 4.319 4.350 -0.007 0.000 0.267 151 T C -0.615 174.075 174.700 -0.017 0.000 1.039 151 T CA 1.476 63.549 62.100 -0.045 0.000 1.142 151 T CB -1.629 67.182 68.868 -0.094 0.000 0.866 151 T HN 0.342 nan 8.240 nan 0.000 0.444 152 P HA 0.214 nan 4.420 nan 0.000 0.225 152 P C 1.625 178.923 177.300 -0.003 0.000 1.156 152 P CA 1.081 64.174 63.100 -0.012 0.000 0.787 152 P CB -0.267 31.422 31.700 -0.018 0.000 0.802 153 A N 0.233 123.058 122.820 0.008 0.000 2.024 153 A HA -0.110 4.205 4.320 -0.007 0.000 0.220 153 A C 2.351 179.950 177.584 0.024 0.000 1.164 153 A CA 1.533 53.584 52.037 0.025 0.000 0.643 153 A CB -1.601 17.452 19.000 0.088 0.000 0.806 153 A HN 0.059 nan 8.150 nan 0.000 0.451 154 V N -0.308 119.617 119.914 0.018 0.000 2.261 154 V HA -0.241 3.874 4.120 -0.007 0.000 0.246 154 V C 3.029 179.120 176.094 -0.006 0.000 1.047 154 V CA 2.043 64.347 62.300 0.006 0.000 1.015 154 V CB -1.272 30.550 31.823 -0.002 0.000 0.642 154 V HN 0.593 nan 8.190 nan 0.000 0.446 155 A N -0.428 122.386 122.820 -0.010 0.000 1.968 155 A HA -0.095 4.220 4.320 -0.007 0.000 0.217 155 A C 2.311 179.883 177.584 -0.020 0.000 1.169 155 A CA 1.676 53.703 52.037 -0.016 0.000 0.638 155 A CB -0.534 18.458 19.000 -0.013 0.000 0.812 155 A HN 0.348 nan 8.150 nan 0.000 0.446 156 V N 0.990 120.895 119.914 -0.016 0.000 2.548 156 V HA -0.176 3.939 4.120 -0.007 0.000 0.249 156 V C 2.758 178.832 176.094 -0.033 0.000 1.055 156 V CA 2.072 64.357 62.300 -0.026 0.000 1.065 156 V CB -0.675 31.139 31.823 -0.015 0.000 0.681 156 V HN 0.780 nan 8.190 nan 0.000 0.462 157 S N -0.029 115.660 115.700 -0.019 0.000 2.522 157 S HA -0.040 4.425 4.470 -0.007 0.000 0.227 157 S C 1.805 176.388 174.600 -0.028 0.000 0.986 157 S CA 0.320 58.510 58.200 -0.018 0.000 0.929 157 S CB -0.169 63.032 63.200 0.002 0.000 0.769 157 S HN 0.453 nan 8.310 nan 0.000 0.529 158 R N 0.413 120.895 120.500 -0.031 0.000 2.280 158 R HA 0.391 4.727 4.340 -0.007 0.000 0.195 158 R C 1.544 177.814 176.300 -0.051 0.000 0.935 158 R CA 0.265 56.345 56.100 -0.033 0.000 1.033 158 R CB -0.782 29.505 30.300 -0.023 0.000 0.964 158 R HN 0.442 nan 8.270 nan 0.000 0.489 159 V N 1.104 120.979 119.914 -0.065 0.000 3.085 159 V HA 0.221 4.337 4.120 -0.007 0.000 0.245 159 V C 1.119 177.139 176.094 -0.122 0.000 1.114 159 V CA 0.612 62.856 62.300 -0.093 0.000 1.108 159 V CB 0.188 31.952 31.823 -0.098 0.000 0.798 159 V HN 0.123 nan 8.190 nan 0.000 0.471 160 I N -2.668 117.831 120.570 -0.118 0.000 3.108 160 I HA 0.862 5.027 4.170 -0.007 0.000 0.312 160 I C 0.523 176.571 176.117 -0.115 0.000 1.095 160 I CA -0.891 60.317 61.300 -0.153 0.000 1.000 160 I CB 1.461 39.342 38.000 -0.199 0.000 1.229 160 I HN 0.062 nan 8.210 nan 0.000 0.454 161 G N 1.183 109.903 108.800 -0.133 0.000 2.636 161 G HA2 0.160 4.116 3.960 -0.007 0.000 0.246 161 G HA3 0.160 4.116 3.960 -0.007 0.000 0.246 161 G C 0.476 175.342 174.900 -0.056 0.000 1.216 161 G CA -0.406 44.639 45.100 -0.092 0.000 0.854 161 G HN 0.910 nan 8.290 nan 0.000 0.572 162 R N -0.270 120.211 120.500 -0.032 0.000 2.096 162 R HA -0.110 4.226 4.340 -0.007 0.000 0.240 162 R C 2.769 179.076 176.300 0.012 0.000 1.139 162 R CA 1.656 57.752 56.100 -0.006 0.000 0.952 162 R CB -0.143 30.157 30.300 -0.001 0.000 0.854 162 R HN 0.569 nan 8.270 nan 0.000 0.436 163 R N -0.529 119.976 120.500 0.009 0.000 2.092 163 R HA -0.072 4.264 4.340 -0.007 0.000 0.231 163 R C 2.240 178.581 176.300 0.068 0.000 1.119 163 R CA 1.225 57.347 56.100 0.037 0.000 0.970 163 R CB -0.313 30.006 30.300 0.031 0.000 0.864 163 R HN 0.274 nan 8.270 nan 0.000 0.440 164 A N 0.922 123.765 122.820 0.038 0.000 1.898 164 A HA -0.097 4.218 4.320 -0.007 0.000 0.216 164 A C 2.345 179.997 177.584 0.114 0.000 1.181 164 A CA 1.457 53.559 52.037 0.107 0.000 0.620 164 A CB -0.379 18.546 19.000 -0.125 0.000 0.819 164 A HN 0.140 nan 8.150 nan 0.000 0.442 165 V N -0.794 119.145 119.914 0.041 0.000 2.548 165 V HA -0.150 3.966 4.120 -0.007 0.000 0.249 165 V C 2.459 178.579 176.094 0.042 0.000 1.055 165 V CA 2.158 64.475 62.300 0.028 0.000 1.065 165 V CB -1.658 30.177 31.823 0.019 0.000 0.681 165 V HN 0.521 nan 8.190 nan 0.000 0.462 166 T N -0.659 113.934 114.554 0.064 0.000 2.777 166 T HA -0.097 4.249 4.350 -0.007 0.000 0.266 166 T C 1.009 175.758 174.700 0.082 0.000 1.040 166 T CA 0.945 63.098 62.100 0.088 0.000 1.141 166 T CB 0.017 68.936 68.868 0.085 0.000 0.868 166 T HN 0.652 nan 8.240 nan 0.000 0.444 170 L N 1.174 122.356 121.223 -0.068 0.000 2.109 170 L HA -0.045 4.291 4.340 -0.007 0.000 0.207 170 L C 2.846 179.725 176.870 0.016 0.000 1.086 170 L CA 2.160 57.025 54.840 0.041 0.000 0.760 170 L CB -0.517 41.608 42.059 0.110 0.000 0.910 170 L HN 0.727 nan 8.230 nan 0.000 0.437 171 T N -3.939 110.623 114.554 0.012 0.000 2.976 171 T HA 0.104 4.450 4.350 -0.007 0.000 0.257 171 T C 1.582 176.265 174.700 -0.028 0.000 1.051 171 T CA 0.666 62.767 62.100 0.001 0.000 1.141 171 T CB 0.152 69.025 68.868 0.008 0.000 0.881 171 T HN 0.415 nan 8.240 nan 0.000 0.461 172 G N 1.814 110.599 108.800 -0.025 0.000 2.153 172 G HA2 -0.048 3.908 3.960 -0.007 0.000 0.252 172 G HA3 -0.048 3.908 3.960 -0.007 0.000 0.252 172 G C 0.295 175.164 174.900 -0.052 0.000 0.994 172 G CA 0.176 45.253 45.100 -0.039 0.000 0.698 172 G HN 1.196 nan 8.290 nan 0.000 0.521 173 A N 0.026 122.788 122.820 -0.097 0.000 2.366 173 A HA 0.735 5.051 4.320 -0.007 0.000 0.249 173 A C 0.994 178.379 177.584 -0.331 0.000 1.084 173 A CA 0.928 52.790 52.037 -0.291 0.000 0.794 173 A CB 0.291 18.972 19.000 -0.531 0.000 1.034 173 A HN 1.703 nan 8.150 nan 0.000 0.491 174 T N -0.409 113.938 114.554 -0.344 0.000 2.806 174 T HA 0.582 4.928 4.350 -0.007 0.000 0.290 174 T C -0.703 173.764 174.700 -0.388 0.000 0.966 174 T CA -0.061 61.916 62.100 -0.204 0.000 1.060 174 T CB 0.202 68.996 68.868 -0.124 0.000 0.927 174 T HN 0.363 nan 8.240 nan 0.000 0.485 175 Y N 1.589 121.814 120.300 -0.124 0.000 2.446 175 Y HA 0.436 4.982 4.550 -0.007 0.000 0.338 175 Y C 0.713 176.677 175.900 0.106 0.000 1.055 175 Y CA -1.143 56.862 58.100 -0.158 0.000 1.101 175 Y CB 1.397 39.596 38.460 -0.436 0.000 1.221 175 Y HN 0.816 nan 8.280 nan 0.000 0.460 176 D N 0.801 121.366 120.400 0.276 0.000 2.447 176 D HA 0.232 4.867 4.640 -0.007 0.000 0.265 176 D C 0.945 177.533 176.300 0.480 0.000 1.250 176 D CA -0.164 54.011 54.000 0.293 0.000 1.046 176 D CB 0.732 41.632 40.800 0.167 0.000 1.095 176 D HN 0.571 nan 8.370 nan 0.000 0.555 177 A N -0.071 122.981 122.820 0.387 0.000 1.930 177 A HA -0.176 4.139 4.320 -0.007 0.000 0.217 177 A C 1.720 179.454 177.584 0.249 0.000 1.175 177 A CA 1.575 53.860 52.037 0.413 0.000 0.627 177 A CB -0.624 18.538 19.000 0.270 0.000 0.815 177 A HN 0.606 nan 8.150 nan 0.000 0.443 178 D N -1.541 118.985 120.400 0.209 0.000 2.117 178 D HA -0.167 4.468 4.640 -0.007 0.000 0.198 178 D C 1.645 178.038 176.300 0.154 0.000 0.982 178 D CA 1.236 55.324 54.000 0.146 0.000 0.828 178 D CB -0.340 40.537 40.800 0.129 0.000 0.967 178 D HN 0.762 nan 8.370 nan 0.000 0.464 179 W N 2.048 123.379 121.300 0.051 0.000 2.358 179 W HA -0.108 4.548 4.660 -0.007 0.000 0.303 179 W C 2.403 178.881 176.519 -0.068 0.000 1.208 179 W CA 2.088 59.451 57.345 0.029 0.000 1.274 179 W CB -0.122 29.415 29.460 0.129 0.000 1.138 179 W HN -0.063 nan 8.180 nan 0.000 0.515 180 A N 0.002 122.924 122.820 0.170 0.000 1.933 180 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 180 A C 1.895 179.303 177.584 -0.293 0.000 1.175 180 A CA 1.699 53.621 52.037 -0.192 0.000 0.628 180 A CB -1.061 17.625 19.000 -0.523 0.000 0.814 180 A HN 0.399 nan 8.150 nan 0.000 0.444 181 L N -0.399 120.724 121.223 -0.168 0.000 2.056 181 L HA -0.017 4.318 4.340 -0.007 0.000 0.207 181 L C 2.675 179.430 176.870 -0.193 0.000 1.078 181 L CA 2.087 56.836 54.840 -0.153 0.000 0.749 181 L CB -0.652 41.367 42.059 -0.068 0.000 0.901 181 L HN 0.326 nan 8.230 nan 0.000 0.433 182 A N -0.804 121.881 122.820 -0.224 0.000 1.930 182 A HA 0.009 4.325 4.320 -0.007 0.000 0.217 182 A C 2.356 179.728 177.584 -0.354 0.000 1.175 182 A CA 1.399 53.283 52.037 -0.254 0.000 0.627 182 A CB -0.957 17.894 19.000 -0.248 0.000 0.815 182 A HN 0.509 nan 8.150 nan 0.000 0.443 183 A N -1.849 120.651 122.820 -0.533 0.000 2.067 183 A HA 0.372 4.687 4.320 -0.007 0.000 0.217 183 A C 1.890 179.242 177.584 -0.387 0.000 1.156 183 A CA 1.453 53.131 52.037 -0.598 0.000 0.683 183 A CB -0.800 17.592 19.000 -1.014 0.000 0.808 183 A HN 1.895 nan 8.150 nan 0.000 0.455 184 G N -1.897 106.708 108.800 -0.326 0.000 2.131 184 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.223 184 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.223 184 G C 0.621 175.364 174.900 -0.262 0.000 0.990 184 G CA 0.446 45.396 45.100 -0.250 0.000 0.671 184 G HN 0.641 nan 8.290 nan 0.000 0.521 185 L N 0.627 121.652 121.223 -0.330 0.000 2.217 185 L HA 0.423 4.758 4.340 -0.007 0.000 0.211 185 L C 1.468 178.122 176.870 -0.360 0.000 1.107 185 L CA 1.968 56.592 54.840 -0.359 0.000 0.783 185 L CB -0.093 41.671 42.059 -0.492 0.000 0.919 185 L HN 0.621 nan 8.230 nan 0.000 0.442 186 I N -5.813 114.551 120.570 -0.343 0.000 2.828 186 I HA 0.369 4.534 4.170 -0.007 0.000 0.302 186 I C 0.556 176.517 176.117 -0.261 0.000 1.101 186 I CA -0.791 60.333 61.300 -0.293 0.000 1.031 186 I CB 1.418 39.285 38.000 -0.222 0.000 1.231 186 I HN -0.218 nan 8.210 nan 0.000 0.427 187 N N 1.907 120.400 118.700 -0.345 0.000 2.173 187 N HA 0.103 4.839 4.740 -0.007 0.000 0.184 187 N C 0.171 175.624 175.510 -0.096 0.000 1.025 187 N CA 0.970 53.856 53.050 -0.274 0.000 0.852 187 N CB 0.255 38.469 38.487 -0.455 0.000 0.998 187 N HN 0.547 nan 8.380 nan 0.000 0.427 188 R N -0.044 120.442 120.500 -0.022 0.000 2.668 188 R HA 0.470 4.806 4.340 -0.007 0.000 0.272 188 R C -1.248 175.108 176.300 0.093 0.000 1.019 188 R CA -0.550 55.607 56.100 0.096 0.000 0.894 188 R CB 2.133 32.557 30.300 0.207 0.000 1.228 188 R HN -0.064 nan 8.270 nan 0.000 0.460 189 I N 3.831 124.427 120.570 0.043 0.000 2.321 189 I HA 0.330 4.496 4.170 -0.007 0.000 0.291 189 I C -0.614 175.504 176.117 0.001 0.000 0.998 189 I CA -0.508 60.818 61.300 0.043 0.000 1.227 189 I CB 1.164 39.190 38.000 0.043 0.000 1.368 189 I HN 0.261 nan 8.210 nan 0.000 0.466 190 L N 8.082 129.302 121.223 -0.005 0.000 2.341 190 L HA 0.578 4.914 4.340 -0.007 0.000 0.267 190 L C -2.376 174.483 176.870 -0.017 0.000 1.009 190 L CA -1.663 53.141 54.840 -0.060 0.000 0.819 190 L CB 1.944 43.916 42.059 -0.144 0.000 1.323 190 L HN 0.304 nan 8.230 nan 0.000 0.425 191 P HA -0.019 nan 4.420 nan 0.000 0.269 191 P C 0.311 177.617 177.300 0.009 0.000 1.209 191 P CA -0.138 62.962 63.100 -0.001 0.000 0.776 191 P CB 0.582 32.279 31.700 -0.005 0.000 0.876 192 E N 3.026 123.238 120.200 0.020 0.000 2.147 192 E HA -0.279 4.067 4.350 -0.007 0.000 0.199 192 E C 1.284 177.901 176.600 0.028 0.000 1.005 192 E CA 2.198 58.616 56.400 0.029 0.000 0.810 192 E CB -0.359 29.359 29.700 0.031 0.000 0.736 192 E HN 0.466 nan 8.360 nan 0.000 0.460 193 A N -0.101 122.731 122.820 0.020 0.000 2.208 193 A HA 0.341 4.657 4.320 -0.007 0.000 0.209 193 A C 1.937 179.530 177.584 0.016 0.000 1.161 193 A CA 0.989 53.037 52.037 0.019 0.000 0.782 193 A CB -0.030 18.979 19.000 0.016 0.000 0.816 193 A HN 0.343 nan 8.150 nan 0.000 0.477 194 A N -1.413 121.414 122.820 0.011 0.000 2.358 194 A HA 0.412 4.727 4.320 -0.007 0.000 0.223 194 A C 1.625 179.220 177.584 0.019 0.000 1.218 194 A CA 0.403 52.446 52.037 0.010 0.000 0.942 194 A CB -0.239 18.758 19.000 -0.005 0.000 1.005 194 A HN 0.386 nan 8.150 nan 0.000 0.514 195 L N 0.471 121.704 121.223 0.017 0.000 1.989 195 L HA -0.081 4.254 4.340 -0.007 0.000 0.211 195 L C 2.627 179.510 176.870 0.022 0.000 1.071 195 L CA 2.478 57.334 54.840 0.028 0.000 0.749 195 L CB -0.712 41.369 42.059 0.036 0.000 0.890 195 L HN 0.343 nan 8.230 nan 0.000 0.431 196 A N -1.337 121.481 122.820 -0.004 0.000 1.940 196 A HA -0.255 4.060 4.320 -0.007 0.000 0.219 196 A C 2.335 179.901 177.584 -0.031 0.000 1.176 196 A CA 2.576 54.588 52.037 -0.042 0.000 0.631 196 A CB -1.381 17.603 19.000 -0.026 0.000 0.814 196 A HN 0.649 nan 8.150 nan 0.000 0.446 197 T N -3.548 111.003 114.554 -0.006 0.000 2.904 197 T HA -0.163 4.183 4.350 -0.007 0.000 0.267 197 T C 1.865 176.550 174.700 -0.026 0.000 1.059 197 T CA 1.432 63.525 62.100 -0.012 0.000 1.137 197 T CB -0.653 68.215 68.868 0.002 0.000 0.879 197 T HN 0.647 nan 8.240 nan 0.000 0.467 198 H N 0.755 119.761 119.070 -0.107 0.000 2.389 198 H HA 0.028 4.580 4.556 -0.007 0.000 0.299 198 H C 2.092 177.283 175.328 -0.228 0.000 1.081 198 H CA 1.447 57.395 56.048 -0.168 0.000 1.345 198 H CB -0.015 29.629 29.762 -0.197 0.000 1.393 198 H HN 0.289 nan 8.280 nan 0.000 0.520 199 V N 1.134 120.936 119.914 -0.186 0.000 2.307 199 V HA -0.201 3.915 4.120 -0.007 0.000 0.245 199 V C 3.021 179.017 176.094 -0.163 0.000 1.045 199 V CA 1.467 63.651 62.300 -0.194 0.000 1.024 199 V CB -1.053 30.733 31.823 -0.061 0.000 0.651 199 V HN 0.556 nan 8.190 nan 0.000 0.449 200 A N -0.389 122.362 122.820 -0.115 0.000 1.972 200 A HA -0.238 4.077 4.320 -0.007 0.000 0.219 200 A C 1.993 179.516 177.584 -0.102 0.000 1.169 200 A CA 1.969 53.956 52.037 -0.084 0.000 0.635 200 A CB -0.506 18.461 19.000 -0.056 0.000 0.810 200 A HN 0.553 nan 8.150 nan 0.000 0.446 201 D N -0.488 119.825 120.400 -0.145 0.000 2.123 201 D HA -0.070 4.566 4.640 -0.007 0.000 0.200 201 D C 1.945 178.137 176.300 -0.180 0.000 0.976 201 D CA 0.953 54.864 54.000 -0.149 0.000 0.831 201 D CB -0.259 40.444 40.800 -0.161 0.000 0.974 201 D HN 0.414 nan 8.370 nan 0.000 0.469 202 L N 0.683 121.735 121.223 -0.285 0.000 2.056 202 L HA -0.103 4.233 4.340 -0.007 0.000 0.207 202 L C 2.301 179.092 176.870 -0.131 0.000 1.078 202 L CA 1.275 55.957 54.840 -0.264 0.000 0.749 202 L CB -0.149 41.646 42.059 -0.439 0.000 0.901 202 L HN -0.072 nan 8.230 nan 0.000 0.433 203 A N -0.514 122.242 122.820 -0.107 0.000 1.902 203 A HA -0.119 4.197 4.320 -0.007 0.000 0.217 203 A C 2.272 179.840 177.584 -0.027 0.000 1.181 203 A CA 1.568 53.580 52.037 -0.041 0.000 0.623 203 A CB -1.362 17.622 19.000 -0.027 0.000 0.818 203 A HN 0.510 nan 8.150 nan 0.000 0.443 204 G N -0.718 108.055 108.800 -0.045 0.000 2.408 204 G HA2 0.079 4.035 3.960 -0.007 0.000 0.217 204 G HA3 0.079 4.035 3.960 -0.007 0.000 0.217 204 G C 1.695 176.583 174.900 -0.020 0.000 1.150 204 G CA 1.247 46.329 45.100 -0.031 0.000 0.776 204 G HN 0.757 nan 8.290 nan 0.000 0.542 205 A N 0.378 123.175 122.820 -0.038 0.000 1.930 205 A HA 0.182 4.497 4.320 -0.007 0.000 0.217 205 A C 2.380 179.955 177.584 -0.015 0.000 1.175 205 A CA 0.970 52.987 52.037 -0.032 0.000 0.627 205 A CB -0.354 18.614 19.000 -0.053 0.000 0.815 205 A HN 0.344 nan 8.150 nan 0.000 0.443 206 L N -0.871 120.345 121.223 -0.012 0.000 2.093 206 L HA -0.164 4.172 4.340 -0.007 0.000 0.208 206 L C 3.020 179.911 176.870 0.035 0.000 1.085 206 L CA 0.998 55.839 54.840 0.003 0.000 0.755 206 L CB -0.334 41.730 42.059 0.007 0.000 0.904 206 L HN 0.446 nan 8.230 nan 0.000 0.435 207 A N -0.466 122.395 122.820 0.067 0.000 1.969 207 A HA -0.080 4.236 4.320 -0.007 0.000 0.218 207 A C 2.287 180.001 177.584 0.216 0.000 1.169 207 A CA 1.418 53.560 52.037 0.176 0.000 0.635 207 A CB -0.501 18.562 19.000 0.106 0.000 0.810 207 A HN 0.407 nan 8.150 nan 0.000 0.445 208 A N -0.811 122.064 122.820 0.091 0.000 2.208 208 A HA 0.159 4.475 4.320 -0.007 0.000 0.209 208 A C 1.257 178.860 177.584 0.031 0.000 1.161 208 A CA -0.113 51.963 52.037 0.064 0.000 0.782 208 A CB -0.138 18.877 19.000 0.025 0.000 0.816 208 A HN 0.332 nan 8.150 nan 0.000 0.477 209 R N 0.231 120.738 120.500 0.011 0.000 2.649 209 R HA 0.095 4.431 4.340 -0.007 0.000 0.270 209 R C -0.198 176.071 176.300 -0.052 0.000 1.105 209 R CA -0.683 55.400 56.100 -0.028 0.000 1.193 209 R CB -0.270 30.004 30.300 -0.042 0.000 1.120 209 R HN 0.293 nan 8.270 nan 0.000 0.561 210 N N 2.179 120.837 118.700 -0.071 0.000 2.400 210 N HA -0.063 4.672 4.740 -0.007 0.000 0.267 210 N C 0.759 176.202 175.510 -0.111 0.000 1.208 210 N CA 0.304 53.303 53.050 -0.085 0.000 0.951 210 N CB 0.602 39.036 38.487 -0.088 0.000 1.227 210 N HN 0.230 nan 8.380 nan 0.000 0.488 211 Q N 2.950 122.665 119.800 -0.142 0.000 2.077 211 Q HA -0.186 4.150 4.340 -0.007 0.000 0.206 211 Q C 1.621 177.547 176.000 -0.123 0.000 0.989 211 Q CA 1.909 57.606 55.803 -0.178 0.000 0.853 211 Q CB -0.693 27.856 28.738 -0.316 0.000 0.907 211 Q HN 0.766 nan 8.270 nan 0.000 0.418 212 A N 1.425 124.190 122.820 -0.092 0.000 1.865 212 A HA -0.148 4.167 4.320 -0.007 0.000 0.217 212 A C -0.326 177.238 177.584 -0.033 0.000 1.191 212 A CA 1.595 53.603 52.037 -0.049 0.000 0.623 212 A CB -1.590 17.396 19.000 -0.023 0.000 0.826 212 A HN 0.300 nan 8.150 nan 0.000 0.444 213 P HA -0.063 nan 4.420 nan 0.000 0.221 213 P C 1.653 178.820 177.300 -0.223 0.000 1.150 213 P CA 0.438 63.426 63.100 -0.186 0.000 0.800 213 P CB -0.032 31.452 31.700 -0.359 0.000 0.787 214 L N -0.531 120.601 121.223 -0.152 0.000 2.027 214 L HA -0.153 4.183 4.340 -0.007 0.000 0.206 214 L C 2.336 179.169 176.870 -0.060 0.000 1.074 214 L CA 1.800 56.574 54.840 -0.109 0.000 0.745 214 L CB -0.204 41.800 42.059 -0.091 0.000 0.898 214 L HN -0.087 nan 8.230 nan 0.000 0.433 215 R N -0.964 119.507 120.500 -0.048 0.000 2.090 215 R HA -0.137 4.199 4.340 -0.007 0.000 0.228 215 R C 2.369 178.671 176.300 0.002 0.000 1.110 215 R CA 0.916 57.002 56.100 -0.023 0.000 0.973 215 R CB -0.213 30.070 30.300 -0.029 0.000 0.869 215 R HN 0.331 nan 8.270 nan 0.000 0.440 216 R N 0.154 120.671 120.500 0.029 0.000 2.073 216 R HA -0.070 4.266 4.340 -0.007 0.000 0.229 216 R C 2.280 178.649 176.300 0.115 0.000 1.120 216 R CA 1.486 57.638 56.100 0.087 0.000 0.967 216 R CB -0.332 30.070 30.300 0.171 0.000 0.862 216 R HN 0.306 nan 8.270 nan 0.000 0.436 217 G N 0.956 109.829 108.800 0.121 0.000 2.404 217 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.215 217 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.215 217 G C 1.423 176.351 174.900 0.048 0.000 1.174 217 G CA 0.157 45.334 45.100 0.129 0.000 0.780 217 G HN 0.221 nan 8.290 nan 0.000 0.537 218 L N 0.150 121.376 121.223 0.005 0.000 2.083 218 L HA -0.033 4.303 4.340 -0.007 0.000 0.209 218 L C 2.761 179.603 176.870 -0.046 0.000 1.083 218 L CA 1.807 56.634 54.840 -0.023 0.000 0.752 218 L CB -0.266 41.781 42.059 -0.020 0.000 0.899 218 L HN 0.409 nan 8.230 nan 0.000 0.433 219 E N -0.893 119.287 120.200 -0.033 0.000 2.072 219 E HA -0.205 4.140 4.350 -0.007 0.000 0.191 219 E C 1.807 178.360 176.600 -0.079 0.000 0.985 219 E CA 1.821 58.185 56.400 -0.061 0.000 0.801 219 E CB 0.156 29.837 29.700 -0.031 0.000 0.750 219 E HN 0.427 nan 8.360 nan 0.000 0.452 220 T N 1.367 115.904 114.554 -0.028 0.000 2.904 220 T HA -0.112 4.234 4.350 -0.007 0.000 0.267 220 T C 1.673 176.319 174.700 -0.090 0.000 1.059 220 T CA 0.658 62.756 62.100 -0.004 0.000 1.137 220 T CB -0.124 68.792 68.868 0.080 0.000 0.879 220 T HN 0.092 nan 8.240 nan 0.000 0.467 221 L N 2.201 123.335 121.223 -0.149 0.000 2.056 221 L HA 0.033 4.368 4.340 -0.007 0.000 0.207 221 L C 1.836 178.407 176.870 -0.499 0.000 1.078 221 L CA 1.654 56.258 54.840 -0.394 0.000 0.749 221 L CB -0.886 41.074 42.059 -0.165 0.000 0.901 221 L HN 0.092 nan 8.230 nan 0.000 0.433 222 N N -0.241 118.294 118.700 -0.275 0.000 2.188 222 N HA -0.125 4.610 4.740 -0.007 0.000 0.184 222 N C 1.942 177.311 175.510 -0.235 0.000 1.018 222 N CA 1.132 54.046 53.050 -0.227 0.000 0.858 222 N CB -0.182 38.191 38.487 -0.190 0.000 0.989 222 N HN 0.421 nan 8.380 nan 0.000 0.426 223 R N 0.182 120.545 120.500 -0.229 0.000 2.057 223 R HA -0.084 4.252 4.340 -0.007 0.000 0.229 223 R C 2.104 178.359 176.300 -0.075 0.000 1.136 223 R CA 1.323 57.336 56.100 -0.145 0.000 0.952 223 R CB -0.478 29.763 30.300 -0.099 0.000 0.848 223 R HN 0.493 nan 8.270 nan 0.000 0.430 224 H N 0.094 119.127 119.070 -0.061 0.000 2.521 224 H HA -0.005 4.547 4.556 -0.007 0.000 0.286 224 H C 1.597 176.885 175.328 -0.066 0.000 1.034 224 H CA 0.955 56.963 56.048 -0.066 0.000 1.278 224 H CB -0.459 29.252 29.762 -0.085 0.000 1.386 224 H HN 0.136 nan 8.280 nan 0.000 0.567 225 L N 0.139 121.303 121.223 -0.098 0.000 2.551 225 L HA -0.003 4.333 4.340 -0.007 0.000 0.228 225 L C 1.168 178.038 176.870 0.001 0.000 1.153 225 L CA 1.046 55.868 54.840 -0.030 0.000 0.851 225 L CB -0.055 41.925 42.059 -0.132 0.000 0.959 225 L HN 0.443 nan 8.230 nan 0.000 0.451 226 E N -0.775 119.427 120.200 0.003 0.000 2.538 226 E HA 0.246 4.591 4.350 -0.007 0.000 0.207 226 E C -0.184 176.427 176.600 0.019 0.000 1.002 226 E CA -0.102 56.304 56.400 0.011 0.000 0.952 226 E CB 0.720 30.428 29.700 0.014 0.000 1.031 226 E HN 0.348 nan 8.360 nan 0.000 0.476 227 L N 0.926 122.167 121.223 0.029 0.000 2.323 227 L HA 0.516 4.852 4.340 -0.007 0.000 0.265 227 L C -2.349 174.529 176.870 0.013 0.000 1.012 227 L CA -2.384 52.470 54.840 0.023 0.000 0.820 227 L CB 1.264 43.341 42.059 0.029 0.000 1.334 227 L HN -0.226 nan 8.230 nan 0.000 0.427 228 P HA 0.135 nan 4.420 nan 0.000 0.272 228 P C 0.899 178.186 177.300 -0.020 0.000 1.240 228 P CA -0.464 62.635 63.100 -0.002 0.000 0.791 228 P CB 0.793 32.496 31.700 0.005 0.000 0.978 229 L N 0.528 121.735 121.223 -0.027 0.000 1.997 229 L HA -0.282 4.054 4.340 -0.007 0.000 0.216 229 L C 2.204 179.077 176.870 0.005 0.000 1.074 229 L CA 2.022 56.830 54.840 -0.053 0.000 0.763 229 L CB -0.377 41.684 42.059 0.004 0.000 0.890 229 L HN 0.584 nan 8.230 nan 0.000 0.434 230 E N -0.568 119.668 120.200 0.059 0.000 2.058 230 E HA -0.291 4.055 4.350 -0.007 0.000 0.194 230 E C 2.120 178.762 176.600 0.071 0.000 0.997 230 E CA 1.535 57.990 56.400 0.092 0.000 0.801 230 E CB 0.034 29.766 29.700 0.054 0.000 0.746 230 E HN 0.541 nan 8.360 nan 0.000 0.450 231 Q N -0.615 119.204 119.800 0.031 0.000 2.297 231 Q HA -0.015 4.321 4.340 -0.007 0.000 0.204 231 Q C 1.915 177.920 176.000 0.008 0.000 0.962 231 Q CA 0.880 56.696 55.803 0.022 0.000 0.879 231 Q CB 0.149 28.896 28.738 0.016 0.000 0.947 231 Q HN 0.298 nan 8.270 nan 0.000 0.462 232 A N -0.305 122.491 122.820 -0.040 0.000 1.929 232 A HA -0.140 4.176 4.320 -0.007 0.000 0.216 232 A C 1.382 178.854 177.584 -0.187 0.000 1.176 232 A CA 0.909 52.865 52.037 -0.135 0.000 0.628 232 A CB -0.387 18.439 19.000 -0.290 0.000 0.816 232 A HN 0.324 nan 8.150 nan 0.000 0.444 233 Y N -0.278 119.961 120.300 -0.102 0.000 2.395 233 Y HA 0.129 4.675 4.550 -0.006 0.000 0.293 233 Y C 2.752 178.616 175.900 -0.061 0.000 1.123 233 Y CA 0.159 58.202 58.100 -0.095 0.000 1.227 233 Y CB -0.430 37.982 38.460 -0.080 0.000 1.012 233 Y HN 0.327 nan 8.280 nan 0.000 0.552 234 A N -0.520 122.368 122.820 0.113 0.000 1.930 234 A HA -0.113 4.202 4.320 -0.007 0.000 0.217 234 A C 2.252 179.859 177.584 0.038 0.000 1.175 234 A CA 1.227 53.298 52.037 0.058 0.000 0.627 234 A CB -0.773 18.250 19.000 0.039 0.000 0.815 234 A HN 0.473 nan 8.150 nan 0.000 0.443 235 L N -1.229 120.015 121.223 0.034 0.000 2.127 235 L HA 0.004 4.339 4.340 -0.007 0.000 0.203 235 L C 2.811 179.698 176.870 0.029 0.000 1.080 235 L CA 1.123 55.980 54.840 0.028 0.000 0.768 235 L CB -0.335 41.746 42.059 0.036 0.000 0.924 235 L HN 0.407 nan 8.230 nan 0.000 0.444 236 A N -0.748 122.091 122.820 0.032 0.000 1.929 236 A HA -0.148 4.168 4.320 -0.007 0.000 0.216 236 A C 2.156 179.759 177.584 0.031 0.000 1.176 236 A CA 1.906 53.965 52.037 0.037 0.000 0.628 236 A CB -0.803 18.190 19.000 -0.012 0.000 0.816 236 A HN 0.419 nan 8.150 nan 0.000 0.444 237 T N 0.879 115.464 114.554 0.052 0.000 2.720 237 T HA -0.084 4.262 4.350 -0.007 0.000 0.268 237 T C -0.174 174.506 174.700 -0.033 0.000 1.037 237 T CA 1.915 64.025 62.100 0.015 0.000 1.144 237 T CB -1.177 67.697 68.868 0.010 0.000 0.864 237 T HN 0.425 nan 8.240 nan 0.000 0.444 238 P HA 0.108 nan 4.420 nan 0.000 0.221 238 P C 0.576 177.826 177.300 -0.083 0.000 1.150 238 P CA 0.341 63.414 63.100 -0.045 0.000 0.800 238 P CB -0.045 31.639 31.700 -0.026 0.000 0.787 242 E N 0.299 120.478 120.200 -0.036 0.000 2.153 242 E HA -0.216 4.129 4.350 -0.007 0.000 0.194 242 E C 1.933 178.614 176.600 0.135 0.000 0.988 242 E CA 1.563 57.973 56.400 0.016 0.000 0.811 242 E CB -0.055 29.630 29.700 -0.026 0.000 0.746 242 E HN 0.699 nan 8.360 nan 0.000 0.466 243 H N -0.752 118.406 119.070 0.146 0.000 2.389 243 H HA -0.018 4.535 4.556 -0.005 0.000 0.299 243 H C 0.807 176.153 175.328 0.030 0.000 1.081 243 H CA 0.664 56.767 56.048 0.092 0.000 1.345 243 H CB -0.410 29.428 29.762 0.127 0.000 1.393 243 H HN 0.042 nan 8.280 nan 0.000 0.520 247 P HA 0.534 nan 4.420 nan 0.000 0.268 247 P C -0.214 177.072 177.300 -0.024 0.000 1.282 247 P CA 0.332 63.426 63.100 -0.010 0.000 0.880 247 P CB 0.803 32.501 31.700 -0.005 0.000 0.971 248 G N 0.000 108.778 108.800 -0.036 0.000 5.446 248 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 248 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 248 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925