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 1w0m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRLPILIINF KAYGEAAGKR AVELAKAAER AARELGVNIV VAPNHLELGL DATA SEQUENCE VSQSVDIPVY AQGADVEAGG AHTAHVSLEN IKEAGGSGVI LNHSEAPLKL DATA SEQUENCE NDLARLVAKA KSLGLDVVVC APDPRTSLAA AALGPHAVAV EPPELIGTGR DATA SEQUENCE AVSRYKPEAI VETVGLVSRH FPEVSVITGA GIESGDDVAA ALRLGTRGVL DATA SEQUENCE LASAAVKAKD PYAKIVELAK PLSELR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.112 0.000 1.302 2 R N 3.002 123.516 120.500 0.023 0.000 2.265 2 R HA 0.495 4.835 4.340 0.000 0.000 0.319 2 R C 0.544 176.861 176.300 0.027 0.000 1.006 2 R CA -0.615 55.498 56.100 0.021 0.000 0.880 2 R CB 1.016 31.323 30.300 0.012 0.000 1.077 2 R HN 0.756 nan 8.270 nan 0.000 0.454 3 L N 3.925 125.166 121.223 0.029 0.000 2.350 3 L HA -0.279 4.061 4.340 0.000 0.000 0.250 3 L C -1.376 175.512 176.870 0.030 0.000 1.109 3 L CA 2.176 57.035 54.840 0.031 0.000 0.820 3 L CB -1.462 40.613 42.059 0.026 0.000 0.977 3 L HN 0.601 nan 8.230 nan 0.000 0.423 4 P HA 0.374 nan 4.420 nan 0.000 0.293 4 P C -0.804 176.505 177.300 0.015 0.000 1.300 4 P CA 0.142 63.254 63.100 0.020 0.000 0.792 4 P CB 1.087 32.795 31.700 0.014 0.000 0.925 5 I N 3.447 124.028 120.570 0.019 0.000 2.689 5 I HA 0.513 4.683 4.170 0.000 0.000 0.299 5 I C -1.555 174.564 176.117 0.002 0.000 1.059 5 I CA -1.442 59.862 61.300 0.006 0.000 1.055 5 I CB 2.057 40.068 38.000 0.019 0.000 1.243 5 I HN 0.131 nan 8.210 nan 0.000 0.425 6 L N 8.390 129.601 121.223 -0.019 0.000 2.342 6 L HA 0.594 4.934 4.340 0.000 0.000 0.276 6 L C -1.434 175.414 176.870 -0.036 0.000 0.997 6 L CA -0.097 54.736 54.840 -0.013 0.000 0.838 6 L CB 1.240 43.292 42.059 -0.011 0.000 1.224 6 L HN 0.403 nan 8.230 nan 0.000 0.416 7 I N 6.244 126.804 120.570 -0.017 0.000 2.339 7 I HA 0.358 4.528 4.170 0.000 0.000 0.290 7 I C -0.486 175.643 176.117 0.019 0.000 0.994 7 I CA -0.616 60.660 61.300 -0.040 0.000 1.191 7 I CB 1.375 39.371 38.000 -0.007 0.000 1.343 7 I HN 0.402 nan 8.210 nan 0.000 0.458 8 I N 5.399 125.989 120.570 0.033 0.000 2.297 8 I HA 0.184 4.354 4.170 0.000 0.000 0.291 8 I C 0.033 176.255 176.117 0.175 0.000 1.033 8 I CA -0.296 61.092 61.300 0.145 0.000 1.253 8 I CB 0.538 38.698 38.000 0.266 0.000 1.396 8 I HN 0.543 nan 8.210 nan 0.000 0.476 9 N N 6.157 124.969 118.700 0.187 0.000 2.420 9 N HA 0.194 4.934 4.740 0.000 0.000 0.249 9 N C 0.354 176.076 175.510 0.354 0.000 1.033 9 N CA -0.301 52.842 53.050 0.156 0.000 0.944 9 N CB 0.556 39.097 38.487 0.090 0.000 1.113 9 N HN 0.205 nan 8.380 nan 0.000 0.502 10 F N 3.120 123.088 119.950 0.030 0.000 2.604 10 F HA 0.113 4.641 4.527 0.000 0.000 0.298 10 F C 1.501 177.340 175.800 0.064 0.000 1.131 10 F CA 0.007 58.054 58.000 0.079 0.000 1.457 10 F CB -0.797 38.227 39.000 0.040 0.000 1.095 10 F HN 0.480 nan 8.300 nan 0.000 0.574 11 K N -0.321 120.140 120.400 0.102 0.000 2.086 11 K HA -0.285 4.035 4.320 0.000 0.000 0.169 11 K C 0.771 177.287 176.600 -0.139 0.000 1.526 11 K CA 1.201 57.396 56.287 -0.153 0.000 0.602 11 K CB -1.412 30.854 32.500 -0.390 0.000 0.605 11 K HN 0.143 nan 8.250 nan 0.000 0.921 12 A N 0.460 123.112 122.820 -0.279 0.000 2.630 12 A HA 0.301 4.621 4.320 0.000 0.000 0.290 12 A C -0.650 176.869 177.584 -0.110 0.000 1.267 12 A CA -0.240 51.702 52.037 -0.158 0.000 0.950 12 A CB -0.168 18.736 19.000 -0.161 0.000 1.144 12 A HN 0.389 nan 8.150 nan 0.000 0.527 13 Y N -0.550 119.749 120.300 -0.002 0.000 2.526 13 Y HA 0.198 4.748 4.550 0.000 0.000 0.330 13 Y C 1.855 177.742 175.900 -0.022 0.000 1.156 13 Y CA 0.459 58.548 58.100 -0.018 0.000 1.419 13 Y CB 0.946 39.386 38.460 -0.035 0.000 1.250 13 Y HN 0.318 nan 8.280 nan 0.000 0.540 14 G N 2.398 111.292 108.800 0.156 0.000 2.432 14 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 14 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 14 G C 1.148 176.074 174.900 0.042 0.000 1.135 14 G CA 0.634 45.779 45.100 0.074 0.000 0.767 14 G HN 0.686 nan 8.290 nan 0.000 0.550 15 E N 0.352 120.569 120.200 0.029 0.000 2.401 15 E HA 0.148 4.498 4.350 0.000 0.000 0.199 15 E C 2.024 178.573 176.600 -0.085 0.000 1.023 15 E CA 0.905 57.277 56.400 -0.047 0.000 0.859 15 E CB -0.031 29.603 29.700 -0.110 0.000 0.780 15 E HN 0.428 nan 8.360 nan 0.000 0.523 16 A N -0.317 122.471 122.820 -0.053 0.000 2.571 16 A HA 0.650 4.970 4.320 0.000 0.000 0.274 16 A C 0.655 178.251 177.584 0.020 0.000 1.196 16 A CA 0.074 52.031 52.037 -0.134 0.000 0.957 16 A CB 0.300 19.117 19.000 -0.305 0.000 1.150 16 A HN 0.178 nan 8.150 nan 0.000 0.539 17 A N -1.155 121.688 122.820 0.039 0.000 2.252 17 A HA 0.723 5.043 4.320 0.000 0.000 0.305 17 A C 1.332 178.945 177.584 0.048 0.000 1.097 17 A CA 0.307 52.381 52.037 0.062 0.000 0.849 17 A CB -0.325 18.706 19.000 0.050 0.000 1.142 17 A HN 2.001 nan 8.150 nan 0.000 0.499 18 G N 0.465 109.297 108.800 0.053 0.000 2.596 18 G HA2 -0.330 3.630 3.960 0.000 0.000 0.295 18 G HA3 -0.330 3.630 3.960 0.000 0.000 0.295 18 G C 0.816 175.743 174.900 0.046 0.000 1.240 18 G CA 0.995 46.120 45.100 0.042 0.000 0.985 18 G HN 0.871 nan 8.290 nan 0.000 0.555 19 K N 0.683 121.102 120.400 0.032 0.000 2.209 19 K HA 0.050 4.370 4.320 0.000 0.000 0.204 19 K C 2.717 179.334 176.600 0.028 0.000 1.048 19 K CA 1.614 57.919 56.287 0.030 0.000 0.940 19 K CB -0.259 32.252 32.500 0.018 0.000 0.729 19 K HN 0.471 nan 8.250 nan 0.000 0.451 20 R N -0.279 120.230 120.500 0.014 0.000 2.159 20 R HA -0.069 4.271 4.340 0.000 0.000 0.237 20 R C 2.096 178.390 176.300 -0.011 0.000 1.131 20 R CA 1.120 57.211 56.100 -0.015 0.000 0.982 20 R CB -0.421 29.856 30.300 -0.039 0.000 0.868 20 R HN 0.196 nan 8.270 nan 0.000 0.453 21 A N 0.869 123.728 122.820 0.066 0.000 1.877 21 A HA -0.116 4.204 4.320 0.000 0.000 0.216 21 A C 2.392 180.121 177.584 0.242 0.000 1.186 21 A CA 1.425 53.594 52.037 0.220 0.000 0.620 21 A CB -0.505 18.655 19.000 0.268 0.000 0.822 21 A HN 0.109 nan 8.150 nan 0.000 0.443 22 V N 0.024 120.019 119.914 0.136 0.000 2.427 22 V HA -0.246 3.874 4.120 0.000 0.000 0.248 22 V C 2.387 178.531 176.094 0.084 0.000 1.051 22 V CA 2.214 64.578 62.300 0.107 0.000 1.048 22 V CB -0.840 31.023 31.823 0.066 0.000 0.666 22 V HN 0.633 nan 8.190 nan 0.000 0.456 23 E N -0.204 120.025 120.200 0.048 0.000 2.077 23 E HA -0.245 4.105 4.350 0.000 0.000 0.193 23 E C 2.127 178.741 176.600 0.023 0.000 0.989 23 E CA 1.334 57.748 56.400 0.022 0.000 0.800 23 E CB -0.216 29.481 29.700 -0.005 0.000 0.746 23 E HN 0.381 nan 8.360 nan 0.000 0.452 24 L N 0.907 122.125 121.223 -0.008 0.000 2.056 24 L HA -0.094 4.246 4.340 0.000 0.000 0.207 24 L C 2.183 179.130 176.870 0.129 0.000 1.078 24 L CA 1.934 56.741 54.840 -0.055 0.000 0.749 24 L CB -0.708 41.104 42.059 -0.412 0.000 0.901 24 L HN 0.041 nan 8.230 nan 0.000 0.433 25 A N -0.730 122.249 122.820 0.265 0.000 1.908 25 A HA -0.247 4.073 4.320 0.000 0.000 0.218 25 A C 2.354 180.020 177.584 0.136 0.000 1.181 25 A CA 1.990 54.182 52.037 0.259 0.000 0.627 25 A CB -0.504 18.619 19.000 0.206 0.000 0.818 25 A HN 0.492 nan 8.150 nan 0.000 0.445 26 K N -0.471 119.988 120.400 0.099 0.000 2.097 26 K HA -0.029 4.291 4.320 0.000 0.000 0.205 26 K C 2.307 178.956 176.600 0.081 0.000 1.050 26 K CA 1.004 57.332 56.287 0.068 0.000 0.938 26 K CB -0.299 32.226 32.500 0.041 0.000 0.718 26 K HN 0.449 nan 8.250 nan 0.000 0.442 27 A N 1.499 124.377 122.820 0.096 0.000 1.902 27 A HA -0.132 4.188 4.320 0.000 0.000 0.217 27 A C 2.353 180.052 177.584 0.192 0.000 1.181 27 A CA 1.868 54.002 52.037 0.161 0.000 0.623 27 A CB -0.644 18.439 19.000 0.139 0.000 0.818 27 A HN 0.336 nan 8.150 nan 0.000 0.443 28 A N -0.440 122.459 122.820 0.131 0.000 1.933 28 A HA -0.172 4.148 4.320 0.000 0.000 0.218 28 A C 2.026 179.664 177.584 0.090 0.000 1.175 28 A CA 1.782 53.880 52.037 0.103 0.000 0.628 28 A CB -0.517 18.550 19.000 0.111 0.000 0.814 28 A HN 0.678 nan 8.150 nan 0.000 0.444 29 E N -0.265 119.987 120.200 0.087 0.000 2.077 29 E HA -0.214 4.136 4.350 0.000 0.000 0.193 29 E C 2.268 178.918 176.600 0.085 0.000 0.989 29 E CA 1.088 57.527 56.400 0.065 0.000 0.800 29 E CB -0.094 29.636 29.700 0.050 0.000 0.746 29 E HN 0.600 nan 8.360 nan 0.000 0.452 30 R N 0.091 120.665 120.500 0.123 0.000 2.080 30 R HA -0.139 4.201 4.340 0.000 0.000 0.236 30 R C 2.498 178.952 176.300 0.256 0.000 1.137 30 R CA 1.288 57.484 56.100 0.161 0.000 0.943 30 R CB -0.450 29.925 30.300 0.126 0.000 0.846 30 R HN 0.183 nan 8.270 nan 0.000 0.431 31 A N 1.308 124.305 122.820 0.296 0.000 1.917 31 A HA -0.202 4.118 4.320 0.000 0.000 0.219 31 A C 2.395 180.015 177.584 0.061 0.000 1.182 31 A CA 1.956 54.062 52.037 0.115 0.000 0.633 31 A CB -0.792 18.174 19.000 -0.055 0.000 0.819 31 A HN 0.449 nan 8.150 nan 0.000 0.448 32 A N -0.453 122.399 122.820 0.054 0.000 1.902 32 A HA -0.176 4.144 4.320 0.000 0.000 0.217 32 A C 2.272 179.875 177.584 0.033 0.000 1.181 32 A CA 1.620 53.673 52.037 0.027 0.000 0.623 32 A CB -0.445 18.565 19.000 0.017 0.000 0.818 32 A HN 0.569 nan 8.150 nan 0.000 0.443 33 R N -1.066 119.462 120.500 0.048 0.000 2.090 33 R HA -0.072 4.268 4.340 0.000 0.000 0.228 33 R C 2.157 178.485 176.300 0.047 0.000 1.110 33 R CA 1.344 57.469 56.100 0.041 0.000 0.973 33 R CB -0.216 30.108 30.300 0.039 0.000 0.869 33 R HN 0.555 nan 8.270 nan 0.000 0.440 34 E N 0.671 120.915 120.200 0.074 0.000 2.110 34 E HA -0.097 4.253 4.350 0.000 0.000 0.193 34 E C 1.493 178.119 176.600 0.045 0.000 0.988 34 E CA 1.026 57.472 56.400 0.077 0.000 0.804 34 E CB 0.148 29.933 29.700 0.141 0.000 0.745 34 E HN 0.234 nan 8.360 nan 0.000 0.458 35 L N -1.801 119.440 121.223 0.029 0.000 2.590 35 L HA 0.288 4.628 4.340 0.000 0.000 0.227 35 L C 1.131 178.007 176.870 0.010 0.000 1.099 35 L CA 0.216 55.063 54.840 0.011 0.000 0.872 35 L CB 0.294 42.349 42.059 -0.007 0.000 1.088 35 L HN 0.275 nan 8.230 nan 0.000 0.479 36 G N 1.319 110.127 108.800 0.014 0.000 2.246 36 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 36 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 36 G C -0.180 174.723 174.900 0.005 0.000 1.055 36 G CA 0.201 45.307 45.100 0.010 0.000 0.851 36 G HN 0.125 nan 8.290 nan 0.000 0.500 37 V N -0.136 119.780 119.914 0.003 0.000 2.715 37 V HA 0.521 4.641 4.120 0.000 0.000 0.310 37 V C 0.369 176.458 176.094 -0.007 0.000 1.054 37 V CA -1.097 61.202 62.300 -0.003 0.000 0.928 37 V CB 2.011 33.830 31.823 -0.007 0.000 1.007 37 V HN 0.359 nan 8.190 nan 0.000 0.437 38 N N 3.799 122.492 118.700 -0.011 0.000 2.508 38 N HA 0.275 5.015 4.740 0.000 0.000 0.253 38 N C -0.747 174.738 175.510 -0.042 0.000 1.145 38 N CA 0.117 53.153 53.050 -0.024 0.000 0.973 38 N CB -0.169 38.306 38.487 -0.020 0.000 1.305 38 N HN 0.563 nan 8.380 nan 0.000 0.506 39 I N 3.090 123.633 120.570 -0.045 0.000 2.321 39 I HA 0.254 4.424 4.170 0.000 0.000 0.291 39 I C -0.161 175.894 176.117 -0.103 0.000 0.998 39 I CA -0.927 60.340 61.300 -0.055 0.000 1.227 39 I CB 1.327 39.313 38.000 -0.023 0.000 1.368 39 I HN 0.041 nan 8.210 nan 0.000 0.466 40 V N 7.204 127.014 119.914 -0.174 0.000 2.732 40 V HA 0.473 4.593 4.120 0.000 0.000 0.310 40 V C -0.118 175.820 176.094 -0.260 0.000 1.053 40 V CA -0.718 61.387 62.300 -0.326 0.000 0.957 40 V CB 2.648 34.070 31.823 -0.669 0.000 1.018 40 V HN 0.407 nan 8.190 nan 0.000 0.452 41 V N 2.518 122.255 119.914 -0.295 0.000 2.680 41 V HA 0.830 4.950 4.120 0.000 0.000 0.309 41 V C -0.093 175.757 176.094 -0.407 0.000 1.052 41 V CA -0.299 61.821 62.300 -0.301 0.000 0.908 41 V CB 2.013 33.710 31.823 -0.210 0.000 1.001 41 V HN 1.015 nan 8.190 nan 0.000 0.431 42 A N 7.873 130.374 122.820 -0.531 0.000 2.709 42 A HA 0.741 5.061 4.320 0.000 0.000 0.332 42 A C -2.694 174.499 177.584 -0.651 0.000 1.241 42 A CA -1.431 50.369 52.037 -0.395 0.000 0.782 42 A CB 0.650 19.565 19.000 -0.141 0.000 1.109 42 A HN 0.560 nan 8.150 nan 0.000 0.472 43 P HA 0.150 nan 4.420 nan 0.000 0.276 43 P C -0.248 176.968 177.300 -0.140 0.000 1.261 43 P CA -0.365 62.442 63.100 -0.487 0.000 0.800 43 P CB 0.726 32.259 31.700 -0.278 0.000 1.066 44 N N -0.675 118.028 118.700 0.005 0.000 2.415 44 N HA -0.075 4.665 4.740 0.000 0.000 0.248 44 N C 1.119 176.619 175.510 -0.016 0.000 1.271 44 N CA 0.241 53.250 53.050 -0.069 0.000 0.913 44 N CB -0.576 37.898 38.487 -0.022 0.000 1.129 44 N HN 0.408 nan 8.380 nan 0.000 0.444 45 H N -0.078 118.987 119.070 -0.008 0.000 2.321 45 H HA -0.154 4.402 4.556 0.000 0.000 0.295 45 H C 1.395 176.723 175.328 0.001 0.000 1.102 45 H CA 1.869 57.913 56.048 -0.008 0.000 1.266 45 H CB -0.110 29.646 29.762 -0.011 0.000 1.363 45 H HN 0.410 nan 8.280 nan 0.000 0.492 46 L N 0.468 121.772 121.223 0.135 0.000 2.265 46 L HA -0.150 4.190 4.340 0.000 0.000 0.215 46 L C 1.444 178.354 176.870 0.066 0.000 1.117 46 L CA 0.930 55.818 54.840 0.081 0.000 0.782 46 L CB -0.122 41.974 42.059 0.061 0.000 0.914 46 L HN 0.370 nan 8.230 nan 0.000 0.441 47 E N -0.411 119.832 120.200 0.070 0.000 2.498 47 E HA 0.067 4.417 4.350 0.000 0.000 0.203 47 E C 1.859 178.488 176.600 0.049 0.000 1.013 47 E CA -0.035 56.404 56.400 0.065 0.000 0.927 47 E CB 0.402 30.157 29.700 0.092 0.000 1.012 47 E HN 0.370 nan 8.360 nan 0.000 0.482 48 L N 1.057 122.309 121.223 0.047 0.000 1.989 48 L HA -0.126 4.214 4.340 0.000 0.000 0.211 48 L C 2.152 179.037 176.870 0.025 0.000 1.071 48 L CA 2.287 57.145 54.840 0.030 0.000 0.749 48 L CB -0.575 41.517 42.059 0.057 0.000 0.890 48 L HN 0.209 nan 8.230 nan 0.000 0.431 49 G N -0.406 108.412 108.800 0.029 0.000 2.421 49 G HA2 -0.312 3.648 3.960 0.000 0.000 0.216 49 G HA3 -0.312 3.648 3.960 0.000 0.000 0.216 49 G C 1.524 176.439 174.900 0.024 0.000 1.171 49 G CA 0.955 46.069 45.100 0.023 0.000 0.775 49 G HN 0.371 nan 8.290 nan 0.000 0.543 50 L N 0.801 122.042 121.223 0.029 0.000 2.012 50 L HA -0.063 4.277 4.340 0.000 0.000 0.210 50 L C 2.943 179.833 176.870 0.034 0.000 1.073 50 L CA 1.611 56.470 54.840 0.031 0.000 0.748 50 L CB -0.637 41.445 42.059 0.038 0.000 0.891 50 L HN 0.097 nan 8.230 nan 0.000 0.431 51 V N -1.051 118.885 119.914 0.037 0.000 2.358 51 V HA -0.247 3.873 4.120 0.000 0.000 0.246 51 V C 2.571 178.677 176.094 0.020 0.000 1.047 51 V CA 1.777 64.099 62.300 0.036 0.000 1.035 51 V CB -0.645 31.194 31.823 0.027 0.000 0.658 51 V HN 0.505 nan 8.190 nan 0.000 0.452 52 S N -0.511 115.197 115.700 0.013 0.000 2.387 52 S HA -0.282 4.188 4.470 0.000 0.000 0.230 52 S C 1.810 176.419 174.600 0.015 0.000 1.035 52 S CA 1.508 59.715 58.200 0.012 0.000 1.014 52 S CB -0.313 62.896 63.200 0.015 0.000 0.836 52 S HN 0.684 nan 8.310 nan 0.000 0.466 53 Q N -0.008 119.803 119.800 0.017 0.000 2.403 53 Q HA 0.228 4.568 4.340 0.000 0.000 0.203 53 Q C 1.147 177.158 176.000 0.018 0.000 0.932 53 Q CA 0.195 56.008 55.803 0.016 0.000 0.945 53 Q CB 0.294 29.042 28.738 0.016 0.000 1.045 53 Q HN 0.339 nan 8.270 nan 0.000 0.511 54 S N -0.572 115.140 115.700 0.022 0.000 2.526 54 S HA 0.116 4.586 4.470 0.000 0.000 0.220 54 S C 0.299 174.913 174.600 0.024 0.000 1.017 54 S CA -0.235 57.980 58.200 0.024 0.000 0.930 54 S CB 0.909 64.128 63.200 0.032 0.000 0.856 54 S HN 0.257 nan 8.310 nan 0.000 0.497 55 V N -1.298 118.628 119.914 0.021 0.000 3.130 55 V HA 0.632 4.752 4.120 0.000 0.000 0.310 55 V C -1.012 175.089 176.094 0.013 0.000 1.158 55 V CA -0.869 61.443 62.300 0.020 0.000 1.029 55 V CB 1.882 33.721 31.823 0.026 0.000 1.057 55 V HN -0.088 nan 8.190 nan 0.000 0.436 56 D N 0.845 121.252 120.400 0.011 0.000 2.398 56 D HA 0.255 4.895 4.640 0.000 0.000 0.210 56 D C 0.879 177.180 176.300 0.001 0.000 1.094 56 D CA 0.420 54.425 54.000 0.007 0.000 0.839 56 D CB 0.773 41.578 40.800 0.009 0.000 0.963 56 D HN 0.786 nan 8.370 nan 0.000 0.506 57 I N -0.828 119.740 120.570 -0.004 0.000 2.945 57 I HA 0.320 4.490 4.170 0.000 0.000 0.292 57 I C -2.385 173.710 176.117 -0.038 0.000 1.093 57 I CA -1.953 59.333 61.300 -0.022 0.000 1.336 57 I CB -0.261 37.722 38.000 -0.029 0.000 1.435 57 I HN -0.393 nan 8.210 nan 0.000 0.593 58 P HA 0.151 nan 4.420 nan 0.000 0.268 58 P C -0.925 176.303 177.300 -0.119 0.000 1.204 58 P CA -0.069 62.995 63.100 -0.059 0.000 0.768 58 P CB 0.839 32.491 31.700 -0.080 0.000 0.842 59 V N 5.151 125.061 119.914 -0.007 0.000 2.409 59 V HA 0.299 4.419 4.120 0.000 0.000 0.291 59 V C -0.528 175.674 176.094 0.179 0.000 1.020 59 V CA -0.517 61.772 62.300 -0.019 0.000 0.848 59 V CB 0.581 32.393 31.823 -0.018 0.000 0.990 59 V HN 0.386 nan 8.190 nan 0.000 0.430 60 Y N 2.236 122.481 120.300 -0.091 0.000 2.420 60 Y HA 0.754 5.304 4.550 0.000 0.000 0.334 60 Y C 0.589 176.450 175.900 -0.065 0.000 1.094 60 Y CA -1.686 56.375 58.100 -0.065 0.000 1.126 60 Y CB 1.794 40.221 38.460 -0.056 0.000 1.217 60 Y HN 0.687 nan 8.280 nan 0.000 0.462 61 A N 2.188 125.082 122.820 0.123 0.000 2.340 61 A HA 0.254 4.574 4.320 0.000 0.000 0.268 61 A C 0.860 178.497 177.584 0.088 0.000 1.100 61 A CA -0.401 51.699 52.037 0.106 0.000 0.803 61 A CB 0.429 19.494 19.000 0.109 0.000 1.043 61 A HN 0.927 nan 8.150 nan 0.000 0.488 62 Q N 0.263 120.086 119.800 0.038 0.000 2.369 62 Q HA 0.193 4.533 4.340 0.000 0.000 0.206 62 Q C 0.828 176.850 176.000 0.037 0.000 0.963 62 Q CA 0.934 56.709 55.803 -0.045 0.000 0.894 62 Q CB 0.157 28.747 28.738 -0.248 0.000 0.965 62 Q HN 0.981 nan 8.270 nan 0.000 0.475 63 G N -1.137 107.773 108.800 0.183 0.000 2.349 63 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 63 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 63 G C -2.088 172.912 174.900 0.165 0.000 1.380 63 G CA -0.242 44.956 45.100 0.164 0.000 0.811 63 G HN 0.128 nan 8.290 nan 0.000 0.519 64 A N -0.779 122.084 122.820 0.071 0.000 2.612 64 A HA 0.784 5.104 4.320 0.000 0.000 0.293 64 A C -0.751 176.835 177.584 0.002 0.000 1.075 64 A CA 0.483 52.520 52.037 0.001 0.000 0.680 64 A CB 1.826 20.811 19.000 -0.025 0.000 1.279 64 A HN 1.378 nan 8.150 nan 0.000 0.411 65 D N -0.619 119.769 120.400 -0.019 0.000 2.516 65 D HA 0.343 4.983 4.640 0.000 0.000 0.241 65 D C -0.448 175.788 176.300 -0.107 0.000 1.246 65 D CA 0.165 54.151 54.000 -0.024 0.000 0.808 65 D CB 0.377 41.206 40.800 0.048 0.000 1.147 65 D HN 0.412 nan 8.370 nan 0.000 0.527 66 V N 0.571 120.402 119.914 -0.138 0.000 2.971 66 V HA 0.222 4.343 4.120 0.000 0.000 0.309 66 V C 0.542 176.531 176.094 -0.174 0.000 1.130 66 V CA -0.627 61.527 62.300 -0.244 0.000 0.964 66 V CB 2.829 34.396 31.823 -0.426 0.000 1.029 66 V HN -0.121 nan 8.190 nan 0.000 0.427 67 E N 1.863 121.960 120.200 -0.172 0.000 2.021 67 E HA 0.220 4.570 4.350 0.000 0.000 0.189 67 E C 0.546 177.099 176.600 -0.077 0.000 0.980 67 E CA 1.202 57.540 56.400 -0.104 0.000 0.803 67 E CB 0.225 29.875 29.700 -0.083 0.000 0.766 67 E HN 0.770 nan 8.360 nan 0.000 0.449 68 A N 0.717 123.493 122.820 -0.073 0.000 2.350 68 A HA 0.630 4.950 4.320 0.000 0.000 0.318 68 A C 0.246 177.862 177.584 0.052 0.000 1.132 68 A CA -0.209 51.823 52.037 -0.008 0.000 0.811 68 A CB 1.165 20.173 19.000 0.014 0.000 1.313 68 A HN 0.180 nan 8.150 nan 0.000 0.454 69 G N -1.248 107.594 108.800 0.070 0.000 2.667 69 G HA2 0.581 4.541 3.960 0.000 0.000 0.250 69 G HA3 0.581 4.541 3.960 0.000 0.000 0.250 69 G C 0.495 175.492 174.900 0.163 0.000 1.212 69 G CA 0.598 45.766 45.100 0.113 0.000 0.874 69 G HN 2.119 nan 8.290 nan 0.000 0.561 70 G N -1.688 107.177 108.800 0.107 0.000 2.302 70 G HA2 0.509 4.469 3.960 0.000 0.000 0.264 70 G HA3 0.509 4.469 3.960 0.000 0.000 0.264 70 G C -0.261 174.500 174.900 -0.231 0.000 1.335 70 G CA 0.002 45.064 45.100 -0.063 0.000 0.982 70 G HN 1.711 nan 8.290 nan 0.000 0.473 71 A N 0.796 123.344 122.820 -0.454 0.000 2.990 71 A HA 0.585 4.905 4.320 0.000 0.000 0.282 71 A C -0.034 177.210 177.584 -0.566 0.000 1.688 71 A CA -0.021 51.793 52.037 -0.371 0.000 1.391 71 A CB -0.840 18.013 19.000 -0.245 0.000 1.112 71 A HN 0.714 nan 8.150 nan 0.000 0.588 72 H N 1.557 120.662 119.070 0.058 0.000 2.379 72 H HA 0.142 4.698 4.556 0.000 0.000 0.229 72 H C -0.268 175.191 175.328 0.218 0.000 1.423 72 H CA -0.382 55.756 56.048 0.150 0.000 1.375 72 H CB -0.039 29.766 29.762 0.071 0.000 1.592 72 H HN 0.429 nan 8.280 nan 0.000 0.507 73 T N 1.262 115.930 114.554 0.189 0.000 2.933 73 T HA 0.160 4.510 4.350 0.000 0.000 0.306 73 T C 1.260 175.940 174.700 -0.034 0.000 1.045 73 T CA 0.946 63.089 62.100 0.071 0.000 1.143 73 T CB 0.480 69.365 68.868 0.027 0.000 1.003 73 T HN 0.707 nan 8.240 nan 0.000 0.540 74 A N 2.078 124.844 122.820 -0.089 0.000 2.945 74 A HA -0.179 4.141 4.320 0.000 0.000 0.263 74 A C 0.472 177.848 177.584 -0.346 0.000 1.293 74 A CA 1.033 52.951 52.037 -0.199 0.000 0.944 74 A CB -2.239 16.628 19.000 -0.222 0.000 1.093 74 A HN 0.898 nan 8.150 nan 0.000 0.786 75 H N -1.558 117.512 119.070 -0.000 0.000 2.595 75 H HA 0.607 5.163 4.556 0.000 0.000 0.346 75 H C -0.325 174.951 175.328 -0.088 0.000 1.181 75 H CA -0.183 55.846 56.048 -0.033 0.000 1.242 75 H CB 1.656 31.415 29.762 -0.006 0.000 1.652 75 H HN 0.210 nan 8.280 nan 0.000 0.548 76 V N 2.382 122.287 119.914 -0.016 0.000 2.350 76 V HA 0.141 4.261 4.120 0.000 0.000 0.285 76 V C 0.180 176.226 176.094 -0.080 0.000 1.014 76 V CA -0.602 61.614 62.300 -0.139 0.000 0.831 76 V CB 1.112 32.702 31.823 -0.389 0.000 1.000 76 V HN 0.817 nan 8.190 nan 0.000 0.433 77 S N 5.103 120.768 115.700 -0.058 0.000 2.617 77 S HA 0.583 5.053 4.470 0.000 0.000 0.283 77 S C 0.948 175.517 174.600 -0.053 0.000 1.189 77 S CA -0.758 57.404 58.200 -0.064 0.000 1.036 77 S CB 1.495 64.669 63.200 -0.044 0.000 1.014 77 S HN 0.469 nan 8.310 nan 0.000 0.522 78 L N 1.128 122.319 121.223 -0.054 0.000 2.042 78 L HA -0.119 4.221 4.340 0.000 0.000 0.210 78 L C 2.769 179.621 176.870 -0.030 0.000 1.076 78 L CA 1.595 56.409 54.840 -0.042 0.000 0.749 78 L CB -0.674 41.359 42.059 -0.044 0.000 0.893 78 L HN 0.797 nan 8.230 nan 0.000 0.432 79 E N 0.194 120.379 120.200 -0.024 0.000 2.077 79 E HA -0.216 4.134 4.350 0.000 0.000 0.193 79 E C 1.871 178.467 176.600 -0.008 0.000 0.989 79 E CA 1.415 57.807 56.400 -0.012 0.000 0.800 79 E CB -0.266 29.432 29.700 -0.003 0.000 0.746 79 E HN 0.600 nan 8.360 nan 0.000 0.452 80 N N 0.602 119.297 118.700 -0.008 0.000 2.166 80 N HA -0.118 4.622 4.740 0.000 0.000 0.186 80 N C 1.961 177.464 175.510 -0.011 0.000 1.019 80 N CA 0.587 53.633 53.050 -0.007 0.000 0.856 80 N CB -0.048 38.434 38.487 -0.008 0.000 0.993 80 N HN 0.100 nan 8.380 nan 0.000 0.426 81 I N 1.051 121.609 120.570 -0.019 0.000 2.179 81 I HA -0.255 3.915 4.170 0.000 0.000 0.242 81 I C 2.447 178.562 176.117 -0.004 0.000 1.088 81 I CA 1.021 62.314 61.300 -0.012 0.000 1.357 81 I CB -0.107 37.882 38.000 -0.018 0.000 1.051 81 I HN 0.049 nan 8.210 nan 0.000 0.409 82 K N 1.557 121.952 120.400 -0.009 0.000 2.032 82 K HA -0.210 4.110 4.320 0.000 0.000 0.209 82 K C 1.850 178.451 176.600 0.001 0.000 1.048 82 K CA 1.743 58.028 56.287 -0.004 0.000 0.927 82 K CB -0.209 32.286 32.500 -0.007 0.000 0.712 82 K HN 0.304 nan 8.250 nan 0.000 0.441 83 E N -0.704 119.497 120.200 0.001 0.000 2.204 83 E HA -0.106 4.244 4.350 0.000 0.000 0.195 83 E C 1.595 178.199 176.600 0.006 0.000 0.990 83 E CA 0.949 57.351 56.400 0.004 0.000 0.821 83 E CB -0.093 29.610 29.700 0.004 0.000 0.750 83 E HN 0.426 nan 8.360 nan 0.000 0.477 84 A N 0.090 122.913 122.820 0.006 0.000 2.208 84 A HA 0.248 4.568 4.320 0.000 0.000 0.209 84 A C 1.774 179.366 177.584 0.013 0.000 1.161 84 A CA 0.876 52.919 52.037 0.010 0.000 0.782 84 A CB -0.145 18.861 19.000 0.010 0.000 0.816 84 A HN 0.338 nan 8.150 nan 0.000 0.477 85 G N -2.251 106.556 108.800 0.013 0.000 2.168 85 G HA2 0.022 3.982 3.960 0.000 0.000 0.197 85 G HA3 0.022 3.982 3.960 0.000 0.000 0.197 85 G C 0.639 175.554 174.900 0.024 0.000 0.997 85 G CA 0.078 45.188 45.100 0.016 0.000 0.658 85 G HN 1.298 nan 8.290 nan 0.000 0.513 86 G N -0.297 108.519 108.800 0.026 0.000 2.539 86 G HA2 0.521 4.481 3.960 0.000 0.000 0.258 86 G HA3 0.521 4.481 3.960 0.000 0.000 0.258 86 G C 0.768 175.696 174.900 0.046 0.000 1.202 86 G CA 0.775 45.902 45.100 0.044 0.000 0.851 86 G HN 0.696 nan 8.290 nan 0.000 0.556 87 S N -0.514 115.245 115.700 0.098 0.000 2.603 87 S HA 0.470 4.940 4.470 0.000 0.000 0.232 87 S C 0.725 175.306 174.600 -0.032 0.000 1.016 87 S CA 0.243 58.494 58.200 0.084 0.000 0.976 87 S CB 0.748 64.047 63.200 0.165 0.000 0.921 87 S HN 1.198 nan 8.310 nan 0.000 0.516 88 G N 0.387 109.090 108.800 -0.161 0.000 2.495 88 G HA2 0.554 4.514 3.960 0.000 0.000 0.294 88 G HA3 0.554 4.514 3.960 0.000 0.000 0.294 88 G C -2.233 172.375 174.900 -0.487 0.000 1.397 88 G CA -0.420 44.252 45.100 -0.713 0.000 0.790 88 G HN 0.244 nan 8.290 nan 0.000 0.486 89 V N -0.104 119.518 119.914 -0.487 0.000 2.932 89 V HA 0.693 4.813 4.120 0.000 0.000 0.307 89 V C -1.127 174.893 176.094 -0.123 0.000 1.147 89 V CA -0.863 61.328 62.300 -0.182 0.000 0.951 89 V CB 1.716 33.484 31.823 -0.092 0.000 1.031 89 V HN 0.743 nan 8.190 nan 0.000 0.426 90 I N 6.661 127.231 120.570 0.000 0.000 2.353 90 I HA 0.498 4.668 4.170 0.000 0.000 0.293 90 I C -0.553 175.593 176.117 0.049 0.000 0.992 90 I CA -0.396 60.935 61.300 0.051 0.000 1.268 90 I CB 1.467 39.531 38.000 0.107 0.000 1.387 90 I HN 0.411 nan 8.210 nan 0.000 0.478 91 L N 5.371 126.621 121.223 0.045 0.000 2.370 91 L HA 0.432 4.772 4.340 0.000 0.000 0.266 91 L C 0.340 177.239 176.870 0.049 0.000 1.002 91 L CA -0.744 54.120 54.840 0.040 0.000 0.818 91 L CB 1.601 43.666 42.059 0.009 0.000 1.325 91 L HN 0.684 nan 8.230 nan 0.000 0.418 92 N N 0.684 119.415 118.700 0.051 0.000 2.747 92 N HA -0.263 4.477 4.740 0.000 0.000 0.249 92 N C -0.115 175.427 175.510 0.053 0.000 1.107 92 N CA 0.847 53.922 53.050 0.041 0.000 0.707 92 N CB -1.459 37.035 38.487 0.010 0.000 1.054 92 N HN 0.804 nan 8.380 nan 0.000 0.555 93 H N -0.520 118.556 119.070 0.009 0.000 2.871 93 H HA 0.223 4.779 4.556 0.000 0.000 0.355 93 H C 1.457 176.788 175.328 0.005 0.000 1.092 93 H CA 1.191 57.245 56.048 0.009 0.000 1.420 93 H CB 0.587 30.352 29.762 0.007 0.000 1.400 93 H HN 0.180 nan 8.280 nan 0.000 0.604 94 S N 2.321 117.818 115.700 -0.338 0.000 2.400 94 S HA -0.245 4.225 4.470 0.000 0.000 0.234 94 S C 1.460 176.123 174.600 0.104 0.000 1.049 94 S CA 2.030 60.165 58.200 -0.108 0.000 1.039 94 S CB -0.178 62.905 63.200 -0.194 0.000 0.856 94 S HN 0.760 nan 8.310 nan 0.000 0.465 95 E N -0.070 120.354 120.200 0.374 0.000 2.481 95 E HA 0.220 4.570 4.350 0.000 0.000 0.195 95 E C 0.444 177.108 176.600 0.107 0.000 1.047 95 E CA 0.470 56.987 56.400 0.194 0.000 0.867 95 E CB 0.228 30.008 29.700 0.133 0.000 0.858 95 E HN 0.380 nan 8.360 nan 0.000 0.513 96 A N 2.021 124.919 122.820 0.130 0.000 3.453 96 A HA 0.239 4.559 4.320 0.000 0.000 0.262 96 A C -2.670 174.956 177.584 0.070 0.000 1.026 96 A CA -1.122 50.962 52.037 0.077 0.000 0.938 96 A CB 0.132 19.171 19.000 0.066 0.000 1.246 96 A HN -0.079 nan 8.150 nan 0.000 0.546 97 P HA 0.319 nan 4.420 nan 0.000 0.268 97 P C -0.434 176.881 177.300 0.024 0.000 1.205 97 P CA 0.323 63.441 63.100 0.030 0.000 0.771 97 P CB 1.127 32.837 31.700 0.017 0.000 0.858 98 L N 2.441 123.673 121.223 0.015 0.000 2.330 98 L HA 0.437 4.777 4.340 0.000 0.000 0.271 98 L C 0.943 177.811 176.870 -0.002 0.000 1.013 98 L CA -1.267 53.578 54.840 0.008 0.000 0.816 98 L CB 1.480 43.542 42.059 0.005 0.000 1.287 98 L HN 0.264 nan 8.230 nan 0.000 0.435 99 K N 0.835 121.232 120.400 -0.006 0.000 2.401 99 K HA 0.016 4.336 4.320 0.000 0.000 0.278 99 K C 0.805 177.395 176.600 -0.017 0.000 1.018 99 K CA -0.364 55.916 56.287 -0.011 0.000 0.981 99 K CB 0.938 33.431 32.500 -0.013 0.000 0.933 99 K HN 0.355 nan 8.250 nan 0.000 0.477 100 L N 3.815 125.026 121.223 -0.019 0.000 2.013 100 L HA -0.280 4.060 4.340 0.000 0.000 0.212 100 L C 1.228 178.080 176.870 -0.030 0.000 1.073 100 L CA 2.053 56.878 54.840 -0.026 0.000 0.753 100 L CB -0.574 41.471 42.059 -0.024 0.000 0.890 100 L HN 0.628 nan 8.230 nan 0.000 0.432 101 N N 0.127 118.811 118.700 -0.027 0.000 2.120 101 N HA -0.172 4.568 4.740 0.000 0.000 0.188 101 N C 1.540 177.030 175.510 -0.035 0.000 1.024 101 N CA 1.613 54.645 53.050 -0.030 0.000 0.852 101 N CB -0.541 37.930 38.487 -0.026 0.000 1.003 101 N HN 0.458 nan 8.380 nan 0.000 0.424 102 D N 0.218 120.598 120.400 -0.034 0.000 2.117 102 D HA -0.085 4.555 4.640 0.000 0.000 0.198 102 D C 1.981 178.256 176.300 -0.040 0.000 0.982 102 D CA 0.312 54.288 54.000 -0.039 0.000 0.828 102 D CB -0.424 40.354 40.800 -0.037 0.000 0.967 102 D HN 0.074 nan 8.370 nan 0.000 0.464 103 L N 0.999 122.201 121.223 -0.035 0.000 2.012 103 L HA -0.152 4.188 4.340 0.000 0.000 0.210 103 L C 2.116 178.957 176.870 -0.048 0.000 1.073 103 L CA 1.813 56.630 54.840 -0.037 0.000 0.748 103 L CB -0.906 41.133 42.059 -0.033 0.000 0.891 103 L HN 0.004 nan 8.230 nan 0.000 0.431 104 A N -0.662 122.127 122.820 -0.051 0.000 1.902 104 A HA -0.232 4.088 4.320 0.000 0.000 0.217 104 A C 2.414 179.964 177.584 -0.057 0.000 1.181 104 A CA 1.907 53.908 52.037 -0.060 0.000 0.623 104 A CB -0.510 18.456 19.000 -0.057 0.000 0.818 104 A HN 0.508 nan 8.150 nan 0.000 0.443 105 R N -0.665 119.805 120.500 -0.050 0.000 2.075 105 R HA 0.024 4.364 4.340 0.000 0.000 0.232 105 R C 2.051 178.320 176.300 -0.051 0.000 1.126 105 R CA 1.353 57.423 56.100 -0.050 0.000 0.963 105 R CB -0.496 29.775 30.300 -0.049 0.000 0.858 105 R HN 0.494 nan 8.270 nan 0.000 0.435 106 L N 0.171 121.363 121.223 -0.051 0.000 2.083 106 L HA -0.165 4.175 4.340 0.000 0.000 0.209 106 L C 2.358 179.199 176.870 -0.048 0.000 1.083 106 L CA 0.902 55.713 54.840 -0.050 0.000 0.752 106 L CB -0.466 41.566 42.059 -0.045 0.000 0.899 106 L HN 0.012 nan 8.230 nan 0.000 0.433 107 V N 0.151 120.033 119.914 -0.053 0.000 2.255 107 V HA -0.332 3.788 4.120 0.000 0.000 0.247 107 V C 2.786 178.843 176.094 -0.062 0.000 1.051 107 V CA 1.980 64.244 62.300 -0.059 0.000 1.018 107 V CB -0.979 30.798 31.823 -0.077 0.000 0.641 107 V HN 0.493 nan 8.190 nan 0.000 0.445 108 A N 0.133 122.915 122.820 -0.063 0.000 1.865 108 A HA -0.302 4.018 4.320 0.000 0.000 0.217 108 A C 2.237 179.795 177.584 -0.043 0.000 1.191 108 A CA 2.514 54.516 52.037 -0.058 0.000 0.623 108 A CB -0.592 18.376 19.000 -0.053 0.000 0.826 108 A HN 0.504 nan 8.150 nan 0.000 0.444 109 K N 0.139 120.514 120.400 -0.041 0.000 2.032 109 K HA -0.064 4.256 4.320 0.000 0.000 0.209 109 K C 2.000 178.584 176.600 -0.028 0.000 1.048 109 K CA 1.888 58.154 56.287 -0.034 0.000 0.927 109 K CB -0.620 31.856 32.500 -0.040 0.000 0.712 109 K HN 0.337 nan 8.250 nan 0.000 0.441 110 A N 0.662 123.463 122.820 -0.031 0.000 1.908 110 A HA -0.198 4.122 4.320 0.000 0.000 0.218 110 A C 2.063 179.646 177.584 -0.001 0.000 1.181 110 A CA 2.022 54.044 52.037 -0.025 0.000 0.627 110 A CB -0.527 18.453 19.000 -0.032 0.000 0.818 110 A HN 0.391 nan 8.150 nan 0.000 0.445 111 K N 0.097 120.499 120.400 0.003 0.000 2.026 111 K HA -0.136 4.184 4.320 0.000 0.000 0.208 111 K C 2.418 179.032 176.600 0.023 0.000 1.048 111 K CA 1.688 57.996 56.287 0.035 0.000 0.929 111 K CB -0.205 32.273 32.500 -0.035 0.000 0.713 111 K HN 0.653 nan 8.250 nan 0.000 0.439 112 S N 0.708 116.407 115.700 -0.002 0.000 2.447 112 S HA -0.063 4.407 4.470 0.000 0.000 0.233 112 S C 1.746 176.347 174.600 0.002 0.000 1.006 112 S CA 0.754 58.953 58.200 -0.001 0.000 0.957 112 S CB -0.277 62.917 63.200 -0.010 0.000 0.773 112 S HN 0.217 nan 8.310 nan 0.000 0.507 113 L N 0.945 122.167 121.223 -0.001 0.000 2.599 113 L HA 0.268 4.608 4.340 0.000 0.000 0.230 113 L C 1.705 178.575 176.870 -0.000 0.000 1.141 113 L CA 0.398 55.236 54.840 -0.004 0.000 0.877 113 L CB -0.644 41.408 42.059 -0.012 0.000 1.009 113 L HN 0.620 nan 8.230 nan 0.000 0.447 114 G N 0.743 109.549 108.800 0.010 0.000 2.171 114 G HA2 -0.251 3.709 3.960 0.000 0.000 0.238 114 G HA3 -0.251 3.709 3.960 0.000 0.000 0.238 114 G C -0.110 174.784 174.900 -0.011 0.000 1.039 114 G CA -0.279 44.828 45.100 0.011 0.000 0.759 114 G HN 0.203 nan 8.290 nan 0.000 0.501 115 L N 0.558 121.771 121.223 -0.016 0.000 2.309 115 L HA 0.450 4.790 4.340 0.000 0.000 0.282 115 L C -0.104 176.697 176.870 -0.115 0.000 1.036 115 L CA -1.178 53.616 54.840 -0.076 0.000 0.806 115 L CB 1.120 43.131 42.059 -0.080 0.000 1.220 115 L HN 0.002 nan 8.230 nan 0.000 0.429 116 D N 1.890 122.114 120.400 -0.293 0.000 2.382 116 D HA 0.268 4.908 4.640 0.000 0.000 0.245 116 D C -0.376 175.753 176.300 -0.286 0.000 1.120 116 D CA 0.153 53.871 54.000 -0.470 0.000 0.890 116 D CB 2.229 42.725 40.800 -0.505 0.000 1.201 116 D HN 0.165 nan 8.370 nan 0.000 0.433 117 V N 1.429 121.388 119.914 0.075 0.000 2.638 117 V HA 0.531 4.651 4.120 0.000 0.000 0.306 117 V C -1.183 174.936 176.094 0.042 0.000 1.052 117 V CA -0.517 61.786 62.300 0.006 0.000 0.885 117 V CB 1.984 33.824 31.823 0.028 0.000 0.999 117 V HN 0.230 nan 8.190 nan 0.000 0.424 118 V N 6.623 126.533 119.914 -0.007 0.000 2.444 118 V HA 0.553 4.673 4.120 0.000 0.000 0.294 118 V C -0.324 175.790 176.094 0.033 0.000 1.022 118 V CA -0.511 61.816 62.300 0.045 0.000 0.850 118 V CB 1.885 33.763 31.823 0.092 0.000 0.992 118 V HN 0.782 nan 8.190 nan 0.000 0.426 119 V N 4.009 123.940 119.914 0.027 0.000 2.384 119 V HA 0.355 4.475 4.120 0.000 0.000 0.287 119 V C 0.160 176.265 176.094 0.018 0.000 1.020 119 V CA -0.507 61.802 62.300 0.015 0.000 0.850 119 V CB 1.494 33.311 31.823 -0.009 0.000 0.987 119 V HN 0.983 nan 8.190 nan 0.000 0.436 120 C N 4.013 123.324 119.300 0.018 0.000 2.534 120 C HA 0.875 5.335 4.460 0.000 0.000 0.385 120 C C 0.737 175.711 174.990 -0.026 0.000 1.264 120 C CA -0.268 58.745 59.018 -0.009 0.000 2.342 120 C CB 0.456 28.168 27.740 -0.047 0.000 2.564 120 C HN 1.050 nan 8.230 nan 0.000 0.603 121 A N 2.712 125.511 122.820 -0.035 0.000 2.549 121 A HA 0.752 5.072 4.320 0.000 0.000 0.297 121 A C -2.445 175.116 177.584 -0.039 0.000 1.061 121 A CA -0.901 51.118 52.037 -0.031 0.000 0.690 121 A CB 1.081 20.075 19.000 -0.012 0.000 1.287 121 A HN 0.496 nan 8.150 nan 0.000 0.402 122 P HA 0.060 nan 4.420 nan 0.000 0.220 122 P C -0.181 177.110 177.300 -0.015 0.000 1.152 122 P CA 1.695 64.775 63.100 -0.033 0.000 0.812 122 P CB 0.038 31.721 31.700 -0.028 0.000 0.792 123 D N -5.099 115.298 120.400 -0.006 0.000 2.664 123 D HA 0.218 4.858 4.640 0.000 0.000 0.292 123 D C -2.531 173.776 176.300 0.011 0.000 1.214 123 D CA -2.041 51.962 54.000 0.004 0.000 0.932 123 D CB -0.238 40.565 40.800 0.005 0.000 1.420 123 D HN -0.313 nan 8.370 nan 0.000 0.471 124 P HA -0.083 nan 4.420 nan 0.000 0.215 124 P C 1.352 178.667 177.300 0.025 0.000 1.153 124 P CA 1.455 64.570 63.100 0.025 0.000 0.853 124 P CB 0.240 31.956 31.700 0.027 0.000 0.788 125 R N -0.891 119.619 120.500 0.017 0.000 2.066 125 R HA -0.073 4.267 4.340 0.000 0.000 0.232 125 R C 2.018 178.324 176.300 0.010 0.000 1.131 125 R CA 1.978 58.085 56.100 0.012 0.000 0.955 125 R CB -0.889 29.415 30.300 0.006 0.000 0.851 125 R HN 0.111 nan 8.270 nan 0.000 0.432 126 T N -0.078 114.479 114.554 0.006 0.000 2.833 126 T HA -0.073 4.277 4.350 0.000 0.000 0.269 126 T C 1.841 176.543 174.700 0.003 0.000 1.054 126 T CA 1.509 63.608 62.100 -0.000 0.000 1.135 126 T CB -0.088 68.777 68.868 -0.006 0.000 0.869 126 T HN 0.214 nan 8.240 nan 0.000 0.466 127 S N 1.241 116.949 115.700 0.013 0.000 2.383 127 S HA 0.000 4.471 4.470 0.000 0.000 0.227 127 S C 1.893 176.518 174.600 0.042 0.000 1.026 127 S CA 0.500 58.713 58.200 0.022 0.000 0.981 127 S CB -0.380 62.838 63.200 0.031 0.000 0.818 127 S HN 0.289 nan 8.310 nan 0.000 0.472 128 L N 2.003 123.260 121.223 0.057 0.000 2.056 128 L HA 0.060 4.400 4.340 0.000 0.000 0.207 128 L C 2.289 179.215 176.870 0.093 0.000 1.078 128 L CA 1.791 56.696 54.840 0.107 0.000 0.749 128 L CB -1.039 41.061 42.059 0.069 0.000 0.901 128 L HN 0.226 nan 8.230 nan 0.000 0.433 129 A N -0.384 122.453 122.820 0.028 0.000 1.902 129 A HA -0.079 4.241 4.320 0.000 0.000 0.217 129 A C 2.465 180.011 177.584 -0.063 0.000 1.181 129 A CA 1.764 53.795 52.037 -0.011 0.000 0.623 129 A CB -1.177 17.814 19.000 -0.016 0.000 0.818 129 A HN 0.573 nan 8.150 nan 0.000 0.443 130 A N -0.060 122.732 122.820 -0.047 0.000 1.902 130 A HA 0.134 4.454 4.320 0.000 0.000 0.217 130 A C 2.486 179.996 177.584 -0.124 0.000 1.181 130 A CA 2.123 54.119 52.037 -0.069 0.000 0.623 130 A CB -1.033 17.946 19.000 -0.034 0.000 0.818 130 A HN 1.119 nan 8.150 nan 0.000 0.443 131 A N -0.308 122.451 122.820 -0.102 0.000 2.019 131 A HA 0.190 4.510 4.320 0.000 0.000 0.219 131 A C 2.364 179.574 177.584 -0.622 0.000 1.164 131 A CA 1.810 53.747 52.037 -0.167 0.000 0.644 131 A CB -0.803 18.254 19.000 0.094 0.000 0.805 131 A HN 1.078 nan 8.150 nan 0.000 0.449 132 A N -0.322 122.045 122.820 -0.755 0.000 2.067 132 A HA 0.069 4.389 4.320 0.000 0.000 0.219 132 A C 1.933 179.154 177.584 -0.604 0.000 1.158 132 A CA 1.142 52.485 52.037 -1.155 0.000 0.661 132 A CB -0.478 18.222 19.000 -0.499 0.000 0.801 132 A HN 0.491 nan 8.150 nan 0.000 0.452 133 L N -1.364 119.639 121.223 -0.367 0.000 2.478 133 L HA 0.116 4.456 4.340 0.000 0.000 0.223 133 L C 1.583 178.318 176.870 -0.226 0.000 1.140 133 L CA 0.614 55.314 54.840 -0.234 0.000 0.842 133 L CB -0.445 41.521 42.059 -0.156 0.000 0.953 133 L HN 0.576 nan 8.230 nan 0.000 0.452 134 G N 0.218 108.852 108.800 -0.277 0.000 2.165 134 G HA2 -0.160 3.800 3.960 0.000 0.000 0.226 134 G HA3 -0.160 3.800 3.960 0.000 0.000 0.226 134 G C -2.134 172.647 174.900 -0.199 0.000 1.035 134 G CA -0.294 44.674 45.100 -0.220 0.000 0.744 134 G HN 0.211 nan 8.290 nan 0.000 0.501 135 P HA 0.277 nan 4.420 nan 0.000 0.279 135 P C 0.717 177.929 177.300 -0.147 0.000 1.276 135 P CA -0.414 62.602 63.100 -0.141 0.000 0.801 135 P CB 0.736 32.400 31.700 -0.059 0.000 1.127 136 H N -0.350 118.704 119.070 -0.028 0.000 2.357 136 H HA 0.090 4.646 4.556 0.000 0.000 0.301 136 H C 0.799 176.134 175.328 0.013 0.000 1.082 136 H CA 1.522 57.567 56.048 -0.005 0.000 1.342 136 H CB -0.008 29.751 29.762 -0.006 0.000 1.389 136 H HN 0.498 nan 8.280 nan 0.000 0.511 137 A N 0.416 123.318 122.820 0.137 0.000 2.539 137 A HA 0.529 4.849 4.320 0.000 0.000 0.296 137 A C -1.228 176.394 177.584 0.062 0.000 1.073 137 A CA -0.461 51.634 52.037 0.095 0.000 0.700 137 A CB 2.338 21.404 19.000 0.111 0.000 1.296 137 A HN 0.017 nan 8.150 nan 0.000 0.405 138 V N 0.799 120.746 119.914 0.055 0.000 2.540 138 V HA 0.713 4.833 4.120 0.000 0.000 0.302 138 V C -0.005 176.117 176.094 0.046 0.000 1.035 138 V CA 0.056 62.380 62.300 0.040 0.000 0.873 138 V CB 1.621 33.466 31.823 0.036 0.000 0.992 138 V HN 1.587 nan 8.190 nan 0.000 0.428 139 A N 5.487 128.331 122.820 0.040 0.000 2.277 139 A HA 0.626 4.946 4.320 0.000 0.000 0.318 139 A C -0.501 177.093 177.584 0.018 0.000 1.339 139 A CA -0.378 51.682 52.037 0.039 0.000 0.875 139 A CB 1.193 20.224 19.000 0.052 0.000 1.158 139 A HN 1.022 nan 8.150 nan 0.000 0.514 140 V N 2.806 122.732 119.914 0.021 0.000 2.439 140 V HA 0.341 4.461 4.120 0.000 0.000 0.271 140 V C 0.043 176.139 176.094 0.002 0.000 1.040 140 V CA 0.355 62.661 62.300 0.010 0.000 1.002 140 V CB 0.768 32.604 31.823 0.021 0.000 1.000 140 V HN 0.886 nan 8.190 nan 0.000 0.477 141 E N 7.685 127.872 120.200 -0.021 0.000 2.460 141 E HA 0.452 4.802 4.350 0.000 0.000 0.249 141 E C -2.807 173.768 176.600 -0.042 0.000 0.962 141 E CA -2.083 54.296 56.400 -0.034 0.000 0.787 141 E CB 1.955 31.609 29.700 -0.077 0.000 1.341 141 E HN 0.515 nan 8.360 nan 0.000 0.407 142 P HA 0.039 nan 4.420 nan 0.000 0.264 142 P C -2.269 175.018 177.300 -0.021 0.000 1.229 142 P CA -0.979 62.114 63.100 -0.011 0.000 0.780 142 P CB 0.687 32.392 31.700 0.008 0.000 0.808 143 P HA -0.206 nan 4.420 nan 0.000 0.218 143 P C 0.957 178.250 177.300 -0.011 0.000 1.148 143 P CA 1.434 64.518 63.100 -0.028 0.000 0.822 143 P CB 0.003 31.686 31.700 -0.028 0.000 0.784 144 E N -0.246 119.949 120.200 -0.009 0.000 2.153 144 E HA -0.124 4.226 4.350 0.000 0.000 0.194 144 E C 1.818 178.405 176.600 -0.021 0.000 0.988 144 E CA 0.953 57.347 56.400 -0.010 0.000 0.811 144 E CB -1.173 28.524 29.700 -0.006 0.000 0.746 144 E HN 0.287 nan 8.360 nan 0.000 0.466 145 L N 0.475 121.684 121.223 -0.023 0.000 2.418 145 L HA 0.154 4.494 4.340 0.000 0.000 0.218 145 L C 0.672 177.527 176.870 -0.025 0.000 1.125 145 L CA -0.229 54.584 54.840 -0.045 0.000 0.835 145 L CB -0.266 41.770 42.059 -0.037 0.000 0.953 145 L HN 0.077 nan 8.230 nan 0.000 0.454 146 I N 1.395 121.966 120.570 0.002 0.000 2.821 146 I HA -0.088 4.082 4.170 0.000 0.000 0.294 146 I C 1.514 177.655 176.117 0.041 0.000 1.210 146 I CA 0.986 62.307 61.300 0.036 0.000 1.430 146 I CB 0.093 38.128 38.000 0.059 0.000 1.356 146 I HN 0.384 nan 8.210 nan 0.000 0.563 147 G N 3.975 112.809 108.800 0.056 0.000 2.168 147 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 147 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 147 G C 0.842 175.749 174.900 0.012 0.000 0.977 147 G CA 0.799 45.935 45.100 0.060 0.000 0.659 147 G HN 0.773 nan 8.290 nan 0.000 0.533 148 T N -2.787 111.753 114.554 -0.024 0.000 3.044 148 T HA 0.433 4.783 4.350 0.000 0.000 0.250 148 T C 2.423 177.070 174.700 -0.088 0.000 1.081 148 T CA 1.551 63.613 62.100 -0.063 0.000 1.040 148 T CB 0.306 69.111 68.868 -0.105 0.000 0.962 148 T HN 2.139 nan 8.240 nan 0.000 0.506 149 G N 1.956 110.714 108.800 -0.071 0.000 2.184 149 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 149 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 149 G C 0.245 175.075 174.900 -0.116 0.000 0.975 149 G CA 0.058 45.118 45.100 -0.067 0.000 0.642 149 G HN 0.635 nan 8.290 nan 0.000 0.536 150 R N 0.978 121.333 120.500 -0.241 0.000 2.565 150 R HA 0.609 4.949 4.340 0.000 0.000 0.286 150 R C 0.961 177.118 176.300 -0.240 0.000 1.256 150 R CA 0.299 56.066 56.100 -0.555 0.000 1.238 150 R CB 0.688 30.349 30.300 -1.065 0.000 1.153 150 R HN 0.578 nan 8.270 nan 0.000 0.553 151 A N 1.814 124.648 122.820 0.023 0.000 2.584 151 A HA -0.070 4.250 4.320 0.000 0.000 0.239 151 A C 1.567 179.251 177.584 0.167 0.000 1.043 151 A CA 0.036 52.135 52.037 0.103 0.000 0.756 151 A CB 0.347 19.418 19.000 0.117 0.000 0.963 151 A HN 0.644 nan 8.150 nan 0.000 0.511 152 V N 3.287 123.259 119.914 0.097 0.000 2.392 152 V HA -0.228 3.892 4.120 0.000 0.000 0.249 152 V C 2.403 178.558 176.094 0.101 0.000 1.059 152 V CA 3.140 65.498 62.300 0.096 0.000 1.051 152 V CB -0.646 31.211 31.823 0.056 0.000 0.658 152 V HN 1.233 nan 8.190 nan 0.000 0.455 153 S N -0.713 115.039 115.700 0.086 0.000 2.507 153 S HA -0.053 4.417 4.470 0.000 0.000 0.235 153 S C 1.939 176.574 174.600 0.058 0.000 0.988 153 S CA 0.979 59.216 58.200 0.062 0.000 0.944 153 S CB -0.303 62.926 63.200 0.048 0.000 0.762 153 S HN 0.702 nan 8.310 nan 0.000 0.526 154 R N -1.034 119.528 120.500 0.104 0.000 2.164 154 R HA 0.257 4.597 4.340 0.000 0.000 0.198 154 R C 1.248 177.505 176.300 -0.072 0.000 1.028 154 R CA 0.550 56.663 56.100 0.020 0.000 1.083 154 R CB -0.157 30.169 30.300 0.043 0.000 1.026 154 R HN 0.454 nan 8.270 nan 0.000 0.514 155 Y N 0.291 120.595 120.300 0.007 0.000 2.510 155 Y HA 0.205 4.755 4.550 0.000 0.000 0.273 155 Y C 1.086 176.990 175.900 0.007 0.000 1.119 155 Y CA 0.653 58.757 58.100 0.007 0.000 1.286 155 Y CB 0.540 39.004 38.460 0.007 0.000 1.061 155 Y HN -0.227 nan 8.280 nan 0.000 0.542 156 K N 0.455 120.940 120.400 0.142 0.000 3.394 156 K HA 0.175 4.495 4.320 0.000 0.000 0.175 156 K C -2.450 174.183 176.600 0.054 0.000 1.047 156 K CA -0.982 55.355 56.287 0.083 0.000 0.814 156 K CB 0.697 33.246 32.500 0.082 0.000 0.803 156 K HN -0.111 nan 8.250 nan 0.000 0.522 157 P HA -0.176 nan 4.420 nan 0.000 0.221 157 P C 0.241 177.555 177.300 0.023 0.000 1.145 157 P CA 1.229 64.345 63.100 0.027 0.000 0.795 157 P CB 0.445 32.153 31.700 0.012 0.000 0.775 158 E N 1.116 121.329 120.200 0.021 0.000 2.118 158 E HA -0.127 4.223 4.350 0.000 0.000 0.195 158 E C 2.339 178.952 176.600 0.022 0.000 0.992 158 E CA 1.562 57.973 56.400 0.018 0.000 0.804 158 E CB -1.372 28.338 29.700 0.017 0.000 0.741 158 E HN 0.256 nan 8.360 nan 0.000 0.458 159 A N 0.772 123.608 122.820 0.026 0.000 1.933 159 A HA -0.126 4.194 4.320 0.000 0.000 0.218 159 A C 2.237 179.837 177.584 0.027 0.000 1.175 159 A CA 1.177 53.229 52.037 0.026 0.000 0.628 159 A CB -0.579 18.438 19.000 0.027 0.000 0.814 159 A HN 0.213 nan 8.150 nan 0.000 0.444 160 I N -0.840 119.747 120.570 0.029 0.000 2.233 160 I HA -0.165 4.005 4.170 0.000 0.000 0.243 160 I C 2.350 178.483 176.117 0.028 0.000 1.093 160 I CA 0.849 62.167 61.300 0.030 0.000 1.380 160 I CB -0.416 37.603 38.000 0.030 0.000 1.067 160 I HN 0.130 nan 8.210 nan 0.000 0.413 161 V N 0.865 120.793 119.914 0.024 0.000 2.252 161 V HA -0.346 3.774 4.120 0.000 0.000 0.249 161 V C 2.502 178.610 176.094 0.023 0.000 1.056 161 V CA 2.256 64.568 62.300 0.021 0.000 1.022 161 V CB -0.638 31.194 31.823 0.016 0.000 0.641 161 V HN 0.467 nan 8.190 nan 0.000 0.445 162 E N -0.537 119.678 120.200 0.024 0.000 2.110 162 E HA -0.199 4.151 4.350 0.000 0.000 0.193 162 E C 2.242 178.864 176.600 0.036 0.000 0.988 162 E CA 1.700 58.116 56.400 0.027 0.000 0.804 162 E CB -0.055 29.660 29.700 0.025 0.000 0.745 162 E HN 0.664 nan 8.360 nan 0.000 0.458 163 T N 0.202 114.778 114.554 0.037 0.000 2.737 163 T HA -0.120 4.230 4.350 0.000 0.000 0.265 163 T C 1.942 176.673 174.700 0.052 0.000 1.038 163 T CA 1.205 63.333 62.100 0.046 0.000 1.144 163 T CB -0.210 68.683 68.868 0.042 0.000 0.866 163 T HN 0.015 nan 8.240 nan 0.000 0.434 164 V N 1.475 121.415 119.914 0.043 0.000 2.392 164 V HA -0.147 3.973 4.120 0.000 0.000 0.249 164 V C 2.800 178.917 176.094 0.037 0.000 1.059 164 V CA 2.026 64.351 62.300 0.041 0.000 1.051 164 V CB -1.347 30.495 31.823 0.032 0.000 0.658 164 V HN 0.617 nan 8.190 nan 0.000 0.455 165 G N -0.399 108.420 108.800 0.032 0.000 2.414 165 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 165 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 165 G C 1.576 176.496 174.900 0.033 0.000 1.188 165 G CA 0.907 46.021 45.100 0.023 0.000 0.783 165 G HN 0.453 nan 8.290 nan 0.000 0.537 166 L N 0.177 121.437 121.223 0.061 0.000 2.046 166 L HA -0.090 4.250 4.340 0.000 0.000 0.208 166 L C 3.011 179.964 176.870 0.139 0.000 1.077 166 L CA 0.567 55.475 54.840 0.114 0.000 0.747 166 L CB -0.487 41.637 42.059 0.109 0.000 0.896 166 L HN 0.098 nan 8.230 nan 0.000 0.432 167 V N -0.351 119.635 119.914 0.120 0.000 2.358 167 V HA -0.236 3.884 4.120 0.000 0.000 0.246 167 V C 2.689 178.839 176.094 0.093 0.000 1.047 167 V CA 1.890 64.284 62.300 0.156 0.000 1.035 167 V CB -0.443 31.472 31.823 0.153 0.000 0.658 167 V HN 0.631 nan 8.190 nan 0.000 0.452 168 S N 0.941 116.670 115.700 0.049 0.000 2.423 168 S HA -0.255 4.215 4.470 0.000 0.000 0.231 168 S C 2.065 176.636 174.600 -0.048 0.000 1.014 168 S CA 1.583 59.791 58.200 0.013 0.000 0.965 168 S CB -0.450 62.755 63.200 0.009 0.000 0.785 168 S HN 0.626 nan 8.310 nan 0.000 0.495 169 R N 0.335 120.786 120.500 -0.081 0.000 2.073 169 R HA -0.017 4.323 4.340 0.000 0.000 0.229 169 R C 2.328 178.391 176.300 -0.396 0.000 1.120 169 R CA 1.609 57.576 56.100 -0.222 0.000 0.967 169 R CB -0.353 29.793 30.300 -0.256 0.000 0.862 169 R HN 0.558 nan 8.270 nan 0.000 0.436 170 H N -1.648 117.236 119.070 -0.309 0.000 2.439 170 H HA 0.107 4.664 4.556 0.000 0.000 0.299 170 H C 0.024 174.786 175.328 -0.943 0.000 1.033 170 H CA 0.848 56.471 56.048 -0.709 0.000 1.348 170 H CB 0.510 29.667 29.762 -1.007 0.000 1.449 170 H HN 0.146 nan 8.280 nan 0.000 0.544 171 F N 1.567 121.587 119.950 0.118 0.000 2.564 171 F HA 0.259 4.786 4.527 0.000 0.000 0.329 171 F C -1.794 174.028 175.800 0.036 0.000 1.458 171 F CA -1.787 56.248 58.000 0.059 0.000 1.117 171 F CB 1.299 40.328 39.000 0.047 0.000 1.383 171 F HN -0.054 nan 8.300 nan 0.000 0.571 172 P HA -0.221 nan 4.420 nan 0.000 0.219 172 P C 0.620 177.969 177.300 0.082 0.000 1.144 172 P CA 1.566 64.710 63.100 0.072 0.000 0.806 172 P CB 0.315 32.030 31.700 0.025 0.000 0.771 173 E N -0.338 119.922 120.200 0.101 0.000 2.216 173 E HA 0.003 4.353 4.350 0.000 0.000 0.192 173 E C 0.852 177.496 176.600 0.073 0.000 0.988 173 E CA 0.153 56.598 56.400 0.074 0.000 0.834 173 E CB -1.142 28.595 29.700 0.061 0.000 0.772 173 E HN 0.092 nan 8.360 nan 0.000 0.479 174 V N 1.999 121.970 119.914 0.094 0.000 2.572 174 V HA 0.075 4.195 4.120 0.000 0.000 0.291 174 V C 0.439 176.584 176.094 0.084 0.000 1.039 174 V CA -0.160 62.186 62.300 0.077 0.000 1.055 174 V CB 1.175 33.049 31.823 0.085 0.000 0.969 174 V HN 0.085 nan 8.190 nan 0.000 0.482 175 S N 3.594 119.342 115.700 0.079 0.000 2.610 175 S HA 0.581 5.051 4.470 0.000 0.000 0.273 175 S C -0.253 174.391 174.600 0.073 0.000 1.274 175 S CA -0.545 57.700 58.200 0.076 0.000 1.023 175 S CB 1.695 64.942 63.200 0.080 0.000 0.962 175 S HN 0.486 nan 8.310 nan 0.000 0.523 176 V N 3.960 123.912 119.914 0.065 0.000 2.448 176 V HA 0.562 4.682 4.120 0.000 0.000 0.295 176 V C 0.062 176.189 176.094 0.055 0.000 1.025 176 V CA -0.609 61.727 62.300 0.060 0.000 0.859 176 V CB 0.881 32.737 31.823 0.056 0.000 0.988 176 V HN 0.817 nan 8.190 nan 0.000 0.431 177 I N 1.505 122.108 120.570 0.055 0.000 3.206 177 I HA 0.946 5.116 4.170 0.000 0.000 0.313 177 I C -0.429 175.716 176.117 0.047 0.000 1.103 177 I CA -0.481 60.850 61.300 0.052 0.000 0.985 177 I CB 2.629 40.666 38.000 0.061 0.000 1.240 177 I HN 0.569 nan 8.210 nan 0.000 0.464 178 T N 0.266 114.847 114.554 0.045 0.000 2.816 178 T HA 0.830 5.180 4.350 0.000 0.000 0.299 178 T C -0.738 173.988 174.700 0.044 0.000 1.230 178 T CA -0.144 61.980 62.100 0.040 0.000 1.007 178 T CB 1.769 70.659 68.868 0.037 0.000 1.289 178 T HN 1.298 nan 8.240 nan 0.000 0.508 179 G N 0.119 108.943 108.800 0.039 0.000 2.600 179 G HA2 0.822 4.782 3.960 0.000 0.000 0.293 179 G HA3 0.822 4.782 3.960 0.000 0.000 0.293 179 G C -0.924 173.999 174.900 0.038 0.000 1.408 179 G CA -0.016 45.112 45.100 0.047 0.000 0.782 179 G HN 1.806 nan 8.290 nan 0.000 0.482 180 A N -1.767 121.081 122.820 0.046 0.000 2.432 180 A HA 0.507 4.827 4.320 0.000 0.000 0.685 180 A C 1.380 178.978 177.584 0.023 0.000 0.138 180 A CA 1.072 53.130 52.037 0.035 0.000 0.030 180 A CB -1.203 17.806 19.000 0.016 0.000 3.969 180 A HN 2.961 nan 8.150 nan 0.000 0.548 181 G N 0.731 109.541 108.800 0.016 0.000 2.184 181 G HA2 -0.140 3.820 3.960 0.000 0.000 0.264 181 G HA3 -0.140 3.820 3.960 0.000 0.000 0.264 181 G C 0.316 175.221 174.900 0.009 0.000 0.975 181 G CA 0.327 45.421 45.100 -0.009 0.000 0.642 181 G HN 1.940 nan 8.290 nan 0.000 0.536 182 I N 1.887 122.474 120.570 0.027 0.000 2.664 182 I HA 0.107 4.277 4.170 0.000 0.000 0.284 182 I C 1.449 177.576 176.117 0.017 0.000 1.154 182 I CA 1.374 62.692 61.300 0.030 0.000 1.402 182 I CB 0.133 38.153 38.000 0.033 0.000 1.395 182 I HN 0.673 nan 8.210 nan 0.000 0.545 183 E N 3.900 124.109 120.200 0.016 0.000 2.485 183 E HA 0.104 4.454 4.350 0.000 0.000 0.213 183 E C 0.385 176.985 176.600 -0.000 0.000 0.923 183 E CA -0.233 56.169 56.400 0.002 0.000 1.054 183 E CB 0.557 30.256 29.700 -0.001 0.000 1.077 183 E HN 0.564 nan 8.360 nan 0.000 0.509 184 S N -0.792 114.913 115.700 0.008 0.000 2.661 184 S HA 0.558 5.028 4.470 0.000 0.000 0.285 184 S C 1.106 175.707 174.600 0.001 0.000 1.138 184 S CA -0.401 57.800 58.200 0.002 0.000 0.855 184 S CB 1.243 64.447 63.200 0.007 0.000 1.136 184 S HN 0.046 nan 8.310 nan 0.000 0.484 185 G N 0.531 109.327 108.800 -0.007 0.000 2.422 185 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 185 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 185 G C 0.722 175.622 174.900 0.000 0.000 1.146 185 G CA 0.925 46.020 45.100 -0.008 0.000 0.769 185 G HN 0.765 nan 8.290 nan 0.000 0.547 186 D N 1.016 121.418 120.400 0.004 0.000 2.178 186 D HA -0.072 4.568 4.640 0.000 0.000 0.202 186 D C 1.945 178.254 176.300 0.015 0.000 0.974 186 D CA 0.845 54.850 54.000 0.008 0.000 0.841 186 D CB -0.175 40.630 40.800 0.008 0.000 0.953 186 D HN 0.185 nan 8.370 nan 0.000 0.478 187 D N 0.302 120.715 120.400 0.022 0.000 2.117 187 D HA -0.095 4.545 4.640 0.000 0.000 0.197 187 D C 2.340 178.656 176.300 0.027 0.000 0.987 187 D CA 0.416 54.436 54.000 0.033 0.000 0.829 187 D CB -0.231 40.594 40.800 0.042 0.000 0.961 187 D HN 0.080 nan 8.370 nan 0.000 0.460 188 V N 1.590 121.515 119.914 0.019 0.000 2.295 188 V HA -0.237 3.883 4.120 0.000 0.000 0.246 188 V C 2.576 178.679 176.094 0.014 0.000 1.049 188 V CA 1.857 64.166 62.300 0.016 0.000 1.024 188 V CB -0.843 30.985 31.823 0.008 0.000 0.648 188 V HN 0.181 nan 8.190 nan 0.000 0.447 189 A N -0.023 122.803 122.820 0.010 0.000 1.902 189 A HA -0.120 4.200 4.320 0.000 0.000 0.217 189 A C 2.427 180.017 177.584 0.011 0.000 1.181 189 A CA 2.108 54.150 52.037 0.008 0.000 0.623 189 A CB -0.796 18.207 19.000 0.005 0.000 0.818 189 A HN 0.579 nan 8.150 nan 0.000 0.443 190 A N -0.121 122.707 122.820 0.013 0.000 1.902 190 A HA 0.141 4.461 4.320 0.000 0.000 0.217 190 A C 2.502 180.097 177.584 0.018 0.000 1.181 190 A CA 2.122 54.167 52.037 0.014 0.000 0.623 190 A CB -1.003 18.007 19.000 0.016 0.000 0.818 190 A HN 1.067 nan 8.150 nan 0.000 0.443 191 A N -0.244 122.590 122.820 0.023 0.000 1.902 191 A HA -0.045 4.275 4.320 0.000 0.000 0.217 191 A C 2.153 179.751 177.584 0.023 0.000 1.181 191 A CA 1.527 53.580 52.037 0.026 0.000 0.623 191 A CB -0.601 18.417 19.000 0.030 0.000 0.818 191 A HN 0.480 nan 8.150 nan 0.000 0.443 192 L N -1.233 120.002 121.223 0.019 0.000 2.093 192 L HA -0.135 4.205 4.340 0.000 0.000 0.208 192 L C 2.707 179.587 176.870 0.016 0.000 1.085 192 L CA 1.206 56.057 54.840 0.018 0.000 0.755 192 L CB -0.419 41.649 42.059 0.015 0.000 0.904 192 L HN 0.315 nan 8.230 nan 0.000 0.435 193 R N 0.018 120.526 120.500 0.013 0.000 2.237 193 R HA -0.059 4.281 4.340 0.000 0.000 0.219 193 R C 1.795 178.102 176.300 0.011 0.000 1.080 193 R CA 0.792 56.898 56.100 0.010 0.000 0.995 193 R CB -0.184 30.120 30.300 0.007 0.000 0.875 193 R HN 0.350 nan 8.270 nan 0.000 0.462 194 L N -0.475 120.757 121.223 0.015 0.000 2.612 194 L HA 0.169 4.509 4.340 0.000 0.000 0.230 194 L C 1.026 177.907 176.870 0.018 0.000 1.140 194 L CA 0.354 55.204 54.840 0.016 0.000 0.896 194 L CB 0.348 42.418 42.059 0.018 0.000 1.065 194 L HN 0.440 nan 8.230 nan 0.000 0.447 195 G N -0.831 107.981 108.800 0.019 0.000 2.163 195 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 195 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 195 G C 0.394 175.309 174.900 0.026 0.000 0.991 195 G CA 0.083 45.195 45.100 0.021 0.000 0.653 195 G HN 0.222 nan 8.290 nan 0.000 0.518 196 T N 0.424 114.995 114.554 0.028 0.000 2.899 196 T HA 0.484 4.834 4.350 0.000 0.000 0.295 196 T C 1.323 176.042 174.700 0.032 0.000 1.033 196 T CA -0.065 62.054 62.100 0.032 0.000 1.084 196 T CB 0.561 69.449 68.868 0.032 0.000 0.979 196 T HN 0.222 nan 8.240 nan 0.000 0.532 197 R N 1.476 121.999 120.500 0.038 0.000 2.546 197 R HA 0.378 4.718 4.340 0.000 0.000 0.320 197 R C 0.628 176.950 176.300 0.037 0.000 1.021 197 R CA -0.246 55.877 56.100 0.037 0.000 1.088 197 R CB 0.600 30.927 30.300 0.044 0.000 1.278 197 R HN 0.807 nan 8.270 nan 0.000 0.557 198 G N -0.413 108.409 108.800 0.036 0.000 2.341 198 G HA2 0.189 4.149 3.960 0.000 0.000 0.293 198 G HA3 0.189 4.149 3.960 0.000 0.000 0.293 198 G C -1.831 173.091 174.900 0.036 0.000 1.298 198 G CA -0.652 44.468 45.100 0.034 0.000 0.868 198 G HN -0.063 nan 8.290 nan 0.000 0.540 199 V N -0.260 119.675 119.914 0.035 0.000 3.049 199 V HA 0.805 4.925 4.120 0.000 0.000 0.309 199 V C -1.206 174.916 176.094 0.046 0.000 1.148 199 V CA -0.770 61.553 62.300 0.039 0.000 0.990 199 V CB 2.044 33.886 31.823 0.032 0.000 1.039 199 V HN 1.136 nan 8.190 nan 0.000 0.430 200 L N 5.588 126.846 121.223 0.058 0.000 2.356 200 L HA 0.917 5.257 4.340 0.000 0.000 0.277 200 L C -1.151 175.768 176.870 0.082 0.000 0.996 200 L CA -0.146 54.740 54.840 0.076 0.000 0.822 200 L CB 1.410 43.526 42.059 0.096 0.000 1.256 200 L HN 0.629 nan 8.230 nan 0.000 0.413 201 L N 3.348 124.623 121.223 0.087 0.000 2.479 201 L HA 1.092 5.432 4.340 0.000 0.000 0.255 201 L C -0.406 176.534 176.870 0.116 0.000 1.026 201 L CA 0.222 55.115 54.840 0.090 0.000 0.842 201 L CB 1.356 43.450 42.059 0.059 0.000 1.444 201 L HN 0.519 nan 8.230 nan 0.000 0.409 202 A N 0.198 123.090 122.820 0.120 0.000 1.848 202 A HA 0.361 4.681 4.320 0.000 0.000 0.184 202 A C 1.594 179.213 177.584 0.058 0.000 1.946 202 A CA 0.829 52.961 52.037 0.159 0.000 1.093 202 A CB -0.647 18.513 19.000 0.267 0.000 1.014 202 A HN 0.743 nan 8.150 nan 0.000 0.638 203 S N 1.050 116.767 115.700 0.029 0.000 2.401 203 S HA -0.282 4.188 4.470 0.000 0.000 0.236 203 S C 2.264 176.789 174.600 -0.125 0.000 1.058 203 S CA 2.347 60.472 58.200 -0.125 0.000 1.151 203 S CB -0.838 62.325 63.200 -0.061 0.000 1.049 203 S HN 1.103 nan 8.310 nan 0.000 0.432 204 A N 1.367 124.151 122.820 -0.060 0.000 1.903 204 A HA -0.119 4.202 4.320 0.000 0.000 0.219 204 A C 2.334 179.877 177.584 -0.069 0.000 1.191 204 A CA 2.405 54.408 52.037 -0.056 0.000 0.638 204 A CB -1.199 17.785 19.000 -0.027 0.000 0.823 204 A HN 0.624 nan 8.150 nan 0.000 0.451 205 A N -1.205 121.580 122.820 -0.059 0.000 1.861 205 A HA 0.166 4.486 4.320 0.000 0.000 0.212 205 A C 2.196 179.705 177.584 -0.125 0.000 1.199 205 A CA 1.354 53.351 52.037 -0.067 0.000 0.613 205 A CB -0.901 18.086 19.000 -0.023 0.000 0.846 205 A HN 0.419 nan 8.150 nan 0.000 0.446 206 V N 0.373 120.188 119.914 -0.164 0.000 2.392 206 V HA -0.233 3.887 4.120 0.000 0.000 0.249 206 V C 1.981 177.920 176.094 -0.259 0.000 1.059 206 V CA 2.313 64.458 62.300 -0.258 0.000 1.051 206 V CB -0.616 31.037 31.823 -0.283 0.000 0.658 206 V HN 0.523 nan 8.190 nan 0.000 0.455 207 K N -0.165 120.085 120.400 -0.250 0.000 2.372 207 K HA 0.387 4.707 4.320 0.000 0.000 0.200 207 K C 0.636 177.155 176.600 -0.137 0.000 1.022 207 K CA 0.093 56.252 56.287 -0.213 0.000 1.125 207 K CB 0.480 32.831 32.500 -0.249 0.000 0.855 207 K HN 0.435 nan 8.250 nan 0.000 0.524 208 A N 1.524 124.275 122.820 -0.116 0.000 2.445 208 A HA 0.045 4.365 4.320 0.000 0.000 0.242 208 A C 0.750 178.295 177.584 -0.065 0.000 1.075 208 A CA -0.007 51.983 52.037 -0.079 0.000 0.777 208 A CB 0.414 19.374 19.000 -0.067 0.000 1.013 208 A HN 0.215 nan 8.150 nan 0.000 0.493 209 K N 0.147 120.518 120.400 -0.048 0.000 2.155 209 K HA -0.060 4.260 4.320 0.000 0.000 0.203 209 K C -0.157 176.429 176.600 -0.023 0.000 1.052 209 K CA 1.257 57.522 56.287 -0.036 0.000 0.948 209 K CB 0.197 32.681 32.500 -0.027 0.000 0.728 209 K HN 0.698 nan 8.250 nan 0.000 0.448 210 D N -0.115 120.276 120.400 -0.015 0.000 2.412 210 D HA 0.170 4.810 4.640 0.000 0.000 0.276 210 D C -2.254 174.052 176.300 0.011 0.000 1.196 210 D CA -2.429 51.578 54.000 0.011 0.000 0.905 210 D CB 1.350 42.165 40.800 0.025 0.000 1.081 210 D HN -0.222 nan 8.370 nan 0.000 0.502 211 P HA -0.223 nan 4.420 nan 0.000 0.215 211 P C 1.229 178.543 177.300 0.023 0.000 1.163 211 P CA 1.147 64.245 63.100 -0.004 0.000 0.894 211 P CB 0.015 31.709 31.700 -0.011 0.000 0.791 212 Y N 0.514 120.798 120.300 -0.027 0.000 2.097 212 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 212 Y C 2.373 178.265 175.900 -0.014 0.000 1.152 212 Y CA 1.946 60.036 58.100 -0.016 0.000 1.136 212 Y CB -1.204 37.248 38.460 -0.013 0.000 0.975 212 Y HN -0.119 nan 8.280 nan 0.000 0.498 213 A N 0.171 122.931 122.820 -0.100 0.000 1.883 213 A HA -0.245 4.075 4.320 0.000 0.000 0.217 213 A C 2.206 179.683 177.584 -0.178 0.000 1.186 213 A CA 2.210 54.144 52.037 -0.171 0.000 0.624 213 A CB -0.815 18.181 19.000 -0.007 0.000 0.822 213 A HN 0.442 nan 8.150 nan 0.000 0.444 214 K N 0.183 120.519 120.400 -0.107 0.000 2.057 214 K HA -0.030 4.290 4.320 0.000 0.000 0.207 214 K C 1.594 178.129 176.600 -0.108 0.000 1.049 214 K CA 1.693 57.926 56.287 -0.089 0.000 0.931 214 K CB -0.586 31.877 32.500 -0.062 0.000 0.714 214 K HN 0.521 nan 8.250 nan 0.000 0.440 215 I N -0.202 120.290 120.570 -0.130 0.000 2.286 215 I HA -0.241 3.929 4.170 0.000 0.000 0.248 215 I C 1.984 178.005 176.117 -0.160 0.000 1.115 215 I CA 0.724 61.955 61.300 -0.116 0.000 1.392 215 I CB -0.144 37.806 38.000 -0.083 0.000 1.065 215 I HN -0.063 nan 8.210 nan 0.000 0.418 216 V N 0.708 120.455 119.914 -0.280 0.000 2.343 216 V HA -0.298 3.822 4.120 0.000 0.000 0.247 216 V C 2.522 178.527 176.094 -0.149 0.000 1.051 216 V CA 2.070 64.211 62.300 -0.265 0.000 1.036 216 V CB -0.611 30.961 31.823 -0.418 0.000 0.654 216 V HN 0.502 nan 8.190 nan 0.000 0.451 217 E N 0.110 120.232 120.200 -0.130 0.000 2.058 217 E HA -0.233 4.117 4.350 0.000 0.000 0.194 217 E C 2.225 178.791 176.600 -0.057 0.000 0.997 217 E CA 1.635 57.989 56.400 -0.078 0.000 0.801 217 E CB -0.134 29.528 29.700 -0.064 0.000 0.746 217 E HN 0.578 nan 8.360 nan 0.000 0.450 218 L N 0.187 121.376 121.223 -0.056 0.000 2.093 218 L HA -0.124 4.216 4.340 0.000 0.000 0.208 218 L C 2.623 179.474 176.870 -0.031 0.000 1.085 218 L CA 1.136 55.955 54.840 -0.035 0.000 0.755 218 L CB -0.331 41.711 42.059 -0.029 0.000 0.904 218 L HN 0.175 nan 8.230 nan 0.000 0.435 219 A N -0.523 122.271 122.820 -0.044 0.000 2.021 219 A HA -0.141 4.179 4.320 0.000 0.000 0.216 219 A C 2.303 179.869 177.584 -0.030 0.000 1.163 219 A CA 0.896 52.912 52.037 -0.034 0.000 0.676 219 A CB -0.271 18.704 19.000 -0.041 0.000 0.818 219 A HN 0.246 nan 8.150 nan 0.000 0.453 220 K N 0.025 120.402 120.400 -0.039 0.000 2.107 220 K HA -0.179 4.141 4.320 0.000 0.000 0.211 220 K C -1.093 175.497 176.600 -0.017 0.000 1.049 220 K CA 2.028 58.297 56.287 -0.030 0.000 0.927 220 K CB -0.753 31.727 32.500 -0.034 0.000 0.714 220 K HN 0.325 nan 8.250 nan 0.000 0.452 221 P HA -0.140 nan 4.420 nan 0.000 0.222 221 P C 0.834 178.132 177.300 -0.003 0.000 1.147 221 P CA 0.888 63.985 63.100 -0.006 0.000 0.790 221 P CB 0.111 31.809 31.700 -0.003 0.000 0.780 222 L N -0.816 120.404 121.223 -0.004 0.000 2.156 222 L HA -0.080 4.260 4.340 0.000 0.000 0.208 222 L C 2.282 179.152 176.870 -0.000 0.000 1.095 222 L CA 2.189 57.029 54.840 -0.001 0.000 0.770 222 L CB -1.387 40.671 42.059 -0.002 0.000 0.914 222 L HN 0.178 nan 8.230 nan 0.000 0.439 223 S N -0.894 114.804 115.700 -0.003 0.000 2.425 223 S HA -0.111 4.359 4.470 0.000 0.000 0.225 223 S C 1.488 176.088 174.600 -0.000 0.000 1.024 223 S CA 0.273 58.472 58.200 -0.001 0.000 0.951 223 S CB -0.244 62.954 63.200 -0.003 0.000 0.796 223 S HN 0.395 nan 8.310 nan 0.000 0.498 224 E N 0.445 120.644 120.200 -0.001 0.000 2.526 224 E HA 0.124 4.474 4.350 0.000 0.000 0.198 224 E C 0.266 176.867 176.600 0.002 0.000 1.091 224 E CA 0.097 56.497 56.400 -0.000 0.000 0.880 224 E CB -0.027 29.672 29.700 -0.002 0.000 0.873 224 E HN 0.376 nan 8.360 nan 0.000 0.527 225 L N -0.421 120.804 121.223 0.003 0.000 3.255 225 L HA 0.388 4.728 4.340 0.000 0.000 0.293 225 L C -0.171 176.702 176.870 0.006 0.000 1.302 225 L CA -0.006 54.837 54.840 0.005 0.000 0.977 225 L CB 0.185 42.248 42.059 0.007 0.000 1.390 225 L HN -0.062 nan 8.230 nan 0.000 0.588 226 R N 0.000 120.503 120.500 0.005 0.000 2.786 226 R HA 0.000 4.340 4.340 0.000 0.000 0.208 226 R CA 0.000 nan 56.100 nan 0.000 0.921 226 R CB 0.000 nan 30.300 nan 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535