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 3elc_1_B DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.652 176.600 0.087 0.000 1.382 0 E CA 0.000 56.437 56.400 0.062 0.000 0.976 0 E CB 0.000 29.740 29.700 0.067 0.000 0.812 1 M N 1.062 120.708 119.600 0.077 0.000 2.593 1 M HA 0.594 5.079 4.480 0.010 0.000 0.290 1 M C -1.348 174.985 176.300 0.055 0.000 1.244 1 M CA -0.812 54.533 55.300 0.075 0.000 0.857 1 M CB 2.590 35.221 32.600 0.051 0.000 1.738 1 M HN 0.480 nan 8.290 nan 0.000 0.461 2 R N 1.913 122.429 120.500 0.026 0.000 2.532 2 R HA 0.528 4.873 4.340 0.010 0.000 0.297 2 R C -1.507 174.776 176.300 -0.027 0.000 0.984 2 R CA -0.836 55.255 56.100 -0.016 0.000 0.884 2 R CB 2.322 32.564 30.300 -0.097 0.000 1.182 2 R HN 0.661 nan 8.270 nan 0.000 0.442 3 I N 1.104 121.667 120.570 -0.011 0.000 2.428 3 I HA 0.492 4.668 4.170 0.010 0.000 0.289 3 I C 0.036 176.156 176.117 0.005 0.000 1.019 3 I CA 0.366 61.667 61.300 0.002 0.000 1.351 3 I CB 1.388 39.395 38.000 0.013 0.000 1.412 3 I HN 0.718 nan 8.210 nan 0.000 0.513 4 G N 5.664 114.478 108.800 0.024 0.000 2.660 4 G HA2 0.419 4.385 3.960 0.010 0.000 0.294 4 G HA3 0.419 4.385 3.960 0.010 0.000 0.294 4 G C -1.940 173.024 174.900 0.108 0.000 1.369 4 G CA -0.392 44.736 45.100 0.047 0.000 0.912 4 G HN 0.757 nan 8.290 nan 0.000 0.479 5 H N -0.273 118.804 119.070 0.012 0.000 2.856 5 H HA 0.658 5.220 4.556 0.009 0.000 0.355 5 H C -0.937 174.421 175.328 0.050 0.000 1.079 5 H CA -0.356 55.708 56.048 0.026 0.000 1.240 5 H CB 1.974 31.747 29.762 0.019 0.000 1.701 5 H HN 0.876 nan 8.280 nan 0.000 0.527 6 G N 3.734 112.154 108.800 -0.634 0.000 2.590 6 G HA2 0.463 4.429 3.960 0.010 0.000 0.310 6 G HA3 0.463 4.429 3.960 0.010 0.000 0.310 6 G C -2.161 172.540 174.900 -0.332 0.000 1.347 6 G CA -0.506 44.393 45.100 -0.336 0.000 0.963 6 G HN 0.372 nan 8.290 nan 0.000 0.494 7 F N 1.402 121.178 119.950 -0.290 0.000 2.556 7 F HA 0.700 5.233 4.527 0.009 0.000 0.314 7 F C -1.199 174.457 175.800 -0.241 0.000 1.106 7 F CA -0.885 56.995 58.000 -0.200 0.000 0.911 7 F CB 2.845 41.806 39.000 -0.066 0.000 1.190 7 F HN 0.460 nan 8.300 nan 0.000 0.448 8 D N 3.234 123.071 120.400 -0.939 0.000 2.837 8 D HA 0.663 5.308 4.640 0.010 0.000 0.220 8 D C -1.862 173.939 176.300 -0.831 0.000 1.236 8 D CA -0.166 53.349 54.000 -0.808 0.000 0.838 8 D CB 2.531 42.937 40.800 -0.657 0.000 1.647 8 D HN 0.341 nan 8.370 nan 0.000 0.486 9 V N 3.489 123.009 119.914 -0.656 0.000 2.709 9 V HA 0.520 4.646 4.120 0.010 0.000 0.308 9 V C -0.947 174.804 176.094 -0.570 0.000 1.062 9 V CA -0.686 61.341 62.300 -0.455 0.000 0.901 9 V CB 2.186 33.837 31.823 -0.287 0.000 1.003 9 V HN 0.622 nan 8.190 nan 0.000 0.425 10 H N 1.945 120.878 119.070 -0.227 0.000 2.679 10 H HA 0.683 5.245 4.556 0.009 0.000 0.360 10 H C 0.097 175.261 175.328 -0.273 0.000 1.105 10 H CA -0.185 55.726 56.048 -0.229 0.000 1.196 10 H CB 2.263 31.902 29.762 -0.205 0.000 1.636 10 H HN 0.849 nan 8.280 nan 0.000 0.531 11 A N 2.895 125.658 122.820 -0.095 0.000 2.346 11 A HA 0.354 4.679 4.320 0.010 0.000 0.252 11 A C -0.415 177.085 177.584 -0.140 0.000 1.089 11 A CA -0.109 51.858 52.037 -0.116 0.000 0.797 11 A CB 0.046 19.020 19.000 -0.042 0.000 1.047 11 A HN 0.435 nan 8.150 nan 0.000 0.494 12 F N -0.108 119.890 119.950 0.080 0.000 2.382 12 F HA 0.565 5.098 4.527 0.010 0.000 0.331 12 F C 1.133 176.966 175.800 0.056 0.000 1.121 12 F CA 0.913 58.963 58.000 0.083 0.000 1.183 12 F CB 1.422 40.494 39.000 0.120 0.000 1.207 12 F HN 0.856 nan 8.300 nan 0.000 0.555 13 G N 0.153 109.120 108.800 0.278 0.000 2.386 13 G HA2 0.545 4.510 3.960 0.010 0.000 0.302 13 G HA3 0.545 4.510 3.960 0.010 0.000 0.302 13 G C -0.647 174.316 174.900 0.104 0.000 1.629 13 G CA 0.116 45.303 45.100 0.146 0.000 0.917 13 G HN 1.338 nan 8.290 nan 0.000 0.676 14 G N 0.353 109.194 108.800 0.068 0.000 2.642 14 G HA2 0.216 4.181 3.960 0.010 0.000 0.231 14 G HA3 0.216 4.181 3.960 0.010 0.000 0.231 14 G C -0.481 174.445 174.900 0.044 0.000 1.338 14 G CA 0.161 45.290 45.100 0.047 0.000 0.883 14 G HN 1.041 nan 8.290 nan 0.000 0.570 15 E N 0.549 120.768 120.200 0.033 0.000 2.191 15 E HA 0.577 4.933 4.350 0.010 0.000 0.274 15 E C 1.017 177.641 176.600 0.041 0.000 0.948 15 E CA 0.215 56.628 56.400 0.023 0.000 0.802 15 E CB 1.216 30.921 29.700 0.008 0.000 1.137 15 E HN 0.978 nan 8.360 nan 0.000 0.397 16 G N 2.702 111.530 108.800 0.047 0.000 2.570 16 G HA2 0.291 4.257 3.960 0.010 0.000 0.276 16 G HA3 0.291 4.257 3.960 0.010 0.000 0.276 16 G C -1.837 173.091 174.900 0.047 0.000 1.346 16 G CA -0.456 44.688 45.100 0.074 0.000 1.034 16 G HN 0.340 nan 8.290 nan 0.000 0.512 17 P HA 0.435 nan 4.420 nan 0.000 0.323 17 P C -0.304 177.044 177.300 0.080 0.000 1.309 17 P CA -0.441 62.705 63.100 0.078 0.000 0.739 17 P CB 0.672 32.406 31.700 0.056 0.000 1.454 18 I N -3.516 117.097 120.570 0.072 0.000 2.797 18 I HA 0.598 4.774 4.170 0.010 0.000 0.307 18 I C -0.510 175.604 176.117 -0.004 0.000 1.033 18 I CA -1.379 59.950 61.300 0.047 0.000 1.071 18 I CB 1.647 39.693 38.000 0.075 0.000 1.255 18 I HN -0.001 nan 8.210 nan 0.000 0.445 19 I N 5.156 125.714 120.570 -0.020 0.000 2.390 19 I HA 0.428 4.604 4.170 0.010 0.000 0.283 19 I C -0.807 175.292 176.117 -0.031 0.000 1.016 19 I CA -0.228 61.056 61.300 -0.026 0.000 1.151 19 I CB 1.300 39.280 38.000 -0.034 0.000 1.293 19 I HN 0.345 nan 8.210 nan 0.000 0.458 20 I N 5.067 125.622 120.570 -0.024 0.000 2.466 20 I HA 0.357 4.533 4.170 0.010 0.000 0.289 20 I C 0.946 177.076 176.117 0.021 0.000 1.026 20 I CA -0.599 60.690 61.300 -0.019 0.000 1.078 20 I CB 1.324 39.297 38.000 -0.044 0.000 1.249 20 I HN 0.803 nan 8.210 nan 0.000 0.429 21 G N 4.586 113.401 108.800 0.026 0.000 2.356 21 G HA2 -0.108 3.857 3.960 0.010 0.000 0.296 21 G HA3 -0.108 3.857 3.960 0.010 0.000 0.296 21 G C 1.108 176.092 174.900 0.141 0.000 1.022 21 G CA 0.907 46.046 45.100 0.064 0.000 0.961 21 G HN 1.656 nan 8.290 nan 0.000 0.510 22 G N -3.032 105.804 108.800 0.060 0.000 2.257 22 G HA2 -0.142 3.823 3.960 0.010 0.000 0.267 22 G HA3 -0.142 3.823 3.960 0.010 0.000 0.267 22 G C 0.571 175.559 174.900 0.147 0.000 0.984 22 G CA 0.783 45.884 45.100 0.001 0.000 0.626 22 G HN 1.747 nan 8.290 nan 0.000 0.540 23 V N 1.918 121.970 119.914 0.230 0.000 2.406 23 V HA 0.408 4.534 4.120 0.010 0.000 0.272 23 V C 1.136 177.280 176.094 0.083 0.000 1.043 23 V CA -0.771 61.668 62.300 0.231 0.000 0.915 23 V CB 1.463 33.407 31.823 0.203 0.000 0.988 23 V HN 0.354 nan 8.190 nan 0.000 0.466 24 R N 4.847 125.400 120.500 0.089 0.000 2.404 24 R HA 0.346 4.692 4.340 0.010 0.000 0.315 24 R C -0.699 175.581 176.300 -0.032 0.000 1.032 24 R CA 0.166 56.285 56.100 0.031 0.000 0.992 24 R CB 0.223 30.557 30.300 0.055 0.000 0.959 24 R HN 0.615 nan 8.270 nan 0.000 0.428 25 I N 6.322 126.825 120.570 -0.113 0.000 2.389 25 I HA 0.287 4.463 4.170 0.010 0.000 0.288 25 I C -2.046 174.042 176.117 -0.049 0.000 0.999 25 I CA -2.644 58.502 61.300 -0.256 0.000 1.129 25 I CB 2.082 39.801 38.000 -0.468 0.000 1.288 25 I HN 0.316 nan 8.210 nan 0.000 0.444 26 P HA 0.113 nan 4.420 nan 0.000 0.271 26 P C -1.393 176.020 177.300 0.188 0.000 1.220 26 P CA 0.343 63.500 63.100 0.095 0.000 0.768 26 P CB 0.676 32.436 31.700 0.099 0.000 0.848 27 Y N 0.617 120.909 120.300 -0.013 0.000 2.573 27 Y HA 0.062 4.618 4.550 0.010 0.000 0.328 27 Y C 1.334 177.207 175.900 -0.044 0.000 1.170 27 Y CA -0.593 57.488 58.100 -0.032 0.000 1.078 27 Y CB 1.090 39.534 38.460 -0.026 0.000 1.341 27 Y HN 0.385 nan 8.280 nan 0.000 0.459 28 E N 2.281 122.088 120.200 -0.655 0.000 2.082 28 E HA -0.240 4.116 4.350 0.010 0.000 0.215 28 E C -0.216 176.196 176.600 -0.312 0.000 1.048 28 E CA 1.851 57.940 56.400 -0.520 0.000 0.869 28 E CB 0.038 29.321 29.700 -0.694 0.000 0.773 28 E HN 0.431 nan 8.360 nan 0.000 0.466 29 K N -0.601 119.596 120.400 -0.339 0.000 2.210 29 K HA 0.441 4.767 4.320 0.010 0.000 0.236 29 K C 0.118 176.852 176.600 0.223 0.000 1.016 29 K CA -0.369 55.895 56.287 -0.037 0.000 0.913 29 K CB 1.754 34.218 32.500 -0.060 0.000 1.141 29 K HN 0.109 nan 8.250 nan 0.000 0.462 30 G N 0.060 109.010 108.800 0.251 0.000 2.990 30 G HA2 0.630 4.596 3.960 0.010 0.000 0.208 30 G HA3 0.630 4.596 3.960 0.010 0.000 0.208 30 G C -1.280 173.789 174.900 0.282 0.000 1.334 30 G CA -0.800 44.450 45.100 0.250 0.000 1.024 30 G HN 0.350 nan 8.290 nan 0.000 0.574 31 L N 0.573 121.853 121.223 0.095 0.000 2.406 31 L HA 0.367 4.713 4.340 0.010 0.000 0.270 31 L C -0.501 176.320 176.870 -0.083 0.000 0.982 31 L CA -0.523 54.302 54.840 -0.025 0.000 0.843 31 L CB 2.006 43.982 42.059 -0.139 0.000 1.225 31 L HN 0.263 nan 8.230 nan 0.000 0.412 32 L N 3.938 125.141 121.223 -0.033 0.000 2.597 32 L HA 0.402 4.747 4.340 0.010 0.000 0.271 32 L C 0.500 177.315 176.870 -0.092 0.000 1.157 32 L CA 0.356 55.181 54.840 -0.026 0.000 0.928 32 L CB -0.071 42.000 42.059 0.020 0.000 1.216 32 L HN 0.749 nan 8.230 nan 0.000 0.481 33 A N 2.016 124.762 122.820 -0.124 0.000 2.606 33 A HA 0.441 4.766 4.320 0.010 0.000 0.293 33 A C -0.049 177.557 177.584 0.036 0.000 1.082 33 A CA -0.643 51.258 52.037 -0.226 0.000 0.685 33 A CB 0.787 19.463 19.000 -0.540 0.000 1.284 33 A HN 0.789 nan 8.150 nan 0.000 0.408 34 H N 0.220 119.308 119.070 0.029 0.000 2.547 34 H HA 0.202 4.763 4.556 0.009 0.000 0.266 34 H C 1.000 176.325 175.328 -0.005 0.000 0.988 34 H CA 0.590 56.657 56.048 0.032 0.000 1.147 34 H CB 0.325 30.130 29.762 0.073 0.000 1.365 34 H HN 0.774 nan 8.280 nan 0.000 0.589 35 S N -0.563 115.175 115.700 0.064 0.000 2.930 35 S HA -0.047 4.429 4.470 0.010 0.000 0.306 35 S C 0.325 174.887 174.600 -0.063 0.000 1.238 35 S CA -0.288 57.911 58.200 -0.003 0.000 1.000 35 S CB 0.724 63.912 63.200 -0.019 0.000 1.342 35 S HN 0.176 nan 8.310 nan 0.000 0.575 36 D N 0.940 121.298 120.400 -0.070 0.000 2.280 36 D HA 0.054 4.700 4.640 0.010 0.000 0.206 36 D C 1.484 177.698 176.300 -0.144 0.000 0.988 36 D CA 1.720 55.668 54.000 -0.087 0.000 0.886 36 D CB -1.479 39.278 40.800 -0.072 0.000 0.914 36 D HN 1.911 nan 8.370 nan 0.000 0.473 37 G N 0.680 109.361 108.800 -0.198 0.000 2.273 37 G HA2 -0.297 3.668 3.960 0.010 0.000 0.280 37 G HA3 -0.297 3.668 3.960 0.010 0.000 0.280 37 G C -0.315 174.491 174.900 -0.157 0.000 1.047 37 G CA 0.212 45.065 45.100 -0.413 0.000 0.869 37 G HN 0.591 nan 8.290 nan 0.000 0.502 38 D N 0.085 120.459 120.400 -0.042 0.000 2.383 38 D HA 0.294 4.940 4.640 0.010 0.000 0.245 38 D C 1.490 177.832 176.300 0.070 0.000 1.263 38 D CA 0.251 54.249 54.000 -0.004 0.000 0.936 38 D CB 0.991 41.777 40.800 -0.023 0.000 1.053 38 D HN 0.076 nan 8.370 nan 0.000 0.507 39 V N 4.772 124.728 119.914 0.069 0.000 2.343 39 V HA -0.255 3.871 4.120 0.010 0.000 0.247 39 V C 2.184 178.265 176.094 -0.022 0.000 1.051 39 V CA 2.423 64.749 62.300 0.042 0.000 1.036 39 V CB -0.290 31.515 31.823 -0.030 0.000 0.654 39 V HN 0.667 nan 8.190 nan 0.000 0.451 40 A N -0.618 122.185 122.820 -0.027 0.000 1.902 40 A HA -0.153 4.172 4.320 0.010 0.000 0.217 40 A C 2.189 179.767 177.584 -0.011 0.000 1.181 40 A CA 2.071 54.088 52.037 -0.033 0.000 0.623 40 A CB -0.552 18.433 19.000 -0.025 0.000 0.818 40 A HN 0.545 nan 8.150 nan 0.000 0.443 41 L N -1.920 119.309 121.223 0.010 0.000 2.109 41 L HA -0.161 4.185 4.340 0.010 0.000 0.207 41 L C 2.567 179.465 176.870 0.046 0.000 1.086 41 L CA 1.696 56.540 54.840 0.007 0.000 0.760 41 L CB -0.715 41.333 42.059 -0.017 0.000 0.910 41 L HN 0.676 nan 8.230 nan 0.000 0.437 42 H N -0.221 118.823 119.070 -0.043 0.000 2.290 42 H HA -0.222 4.340 4.556 0.009 0.000 0.298 42 H C 2.245 177.542 175.328 -0.052 0.000 1.087 42 H CA 1.517 57.545 56.048 -0.034 0.000 1.291 42 H CB 0.266 30.014 29.762 -0.022 0.000 1.369 42 H HN 0.352 nan 8.280 nan 0.000 0.492 43 A N 0.672 123.527 122.820 0.059 0.000 1.902 43 A HA -0.160 4.166 4.320 0.010 0.000 0.217 43 A C 2.368 179.933 177.584 -0.031 0.000 1.181 43 A CA 1.507 53.511 52.037 -0.055 0.000 0.623 43 A CB -0.837 18.072 19.000 -0.151 0.000 0.818 43 A HN 0.507 nan 8.150 nan 0.000 0.443 44 L N -0.146 121.063 121.223 -0.024 0.000 2.079 44 L HA -0.129 4.216 4.340 0.010 0.000 0.210 44 L C 2.347 179.209 176.870 -0.012 0.000 1.081 44 L CA 2.794 57.614 54.840 -0.035 0.000 0.752 44 L CB -0.796 41.236 42.059 -0.044 0.000 0.896 44 L HN 0.367 nan 8.230 nan 0.000 0.433 45 T N -0.958 113.610 114.554 0.024 0.000 2.812 45 T HA -0.117 4.239 4.350 0.010 0.000 0.264 45 T C 1.516 176.259 174.700 0.072 0.000 1.042 45 T CA 1.276 63.402 62.100 0.045 0.000 1.140 45 T CB -0.330 68.559 68.868 0.035 0.000 0.870 45 T HN 0.367 nan 8.240 nan 0.000 0.445 46 D N 1.405 121.862 120.400 0.095 0.000 2.117 46 D HA -0.005 4.640 4.640 0.010 0.000 0.197 46 D C 2.389 178.716 176.300 0.044 0.000 0.987 46 D CA 1.215 55.270 54.000 0.091 0.000 0.829 46 D CB -0.383 40.481 40.800 0.106 0.000 0.961 46 D HN 0.380 nan 8.370 nan 0.000 0.460 47 A N 0.631 123.454 122.820 0.005 0.000 1.877 47 A HA -0.136 4.190 4.320 0.010 0.000 0.216 47 A C 2.416 180.004 177.584 0.008 0.000 1.186 47 A CA 1.037 53.069 52.037 -0.009 0.000 0.620 47 A CB -0.781 18.192 19.000 -0.046 0.000 0.822 47 A HN 0.211 nan 8.150 nan 0.000 0.443 48 L N -0.742 120.488 121.223 0.012 0.000 2.093 48 L HA -0.108 4.237 4.340 0.010 0.000 0.208 48 L C 2.458 179.353 176.870 0.042 0.000 1.085 48 L CA 0.802 55.660 54.840 0.029 0.000 0.755 48 L CB -0.472 41.618 42.059 0.053 0.000 0.904 48 L HN 0.335 nan 8.230 nan 0.000 0.435 49 L N -0.497 120.759 121.223 0.056 0.000 2.141 49 L HA -0.098 4.247 4.340 0.010 0.000 0.209 49 L C 2.632 179.514 176.870 0.020 0.000 1.094 49 L CA 1.157 56.025 54.840 0.048 0.000 0.763 49 L CB -1.055 41.040 42.059 0.059 0.000 0.908 49 L HN 0.323 nan 8.230 nan 0.000 0.437 50 G N -0.371 108.443 108.800 0.024 0.000 2.408 50 G HA2 -0.206 3.760 3.960 0.010 0.000 0.217 50 G HA3 -0.206 3.760 3.960 0.010 0.000 0.217 50 G C 1.771 176.666 174.900 -0.009 0.000 1.150 50 G CA 0.731 45.845 45.100 0.023 0.000 0.776 50 G HN 0.450 nan 8.290 nan 0.000 0.542 51 A N 1.003 123.798 122.820 -0.041 0.000 1.969 51 A HA 0.381 4.706 4.320 0.010 0.000 0.218 51 A C 2.656 180.113 177.584 -0.211 0.000 1.169 51 A CA 1.899 53.871 52.037 -0.108 0.000 0.635 51 A CB -0.501 18.423 19.000 -0.127 0.000 0.810 51 A HN 0.722 nan 8.150 nan 0.000 0.445 52 A N -1.388 121.311 122.820 -0.201 0.000 2.167 52 A HA 0.419 4.745 4.320 0.010 0.000 0.214 52 A C 1.604 179.192 177.584 0.007 0.000 1.151 52 A CA 1.232 53.170 52.037 -0.164 0.000 0.735 52 A CB -0.903 18.074 19.000 -0.039 0.000 0.802 52 A HN 1.987 nan 8.150 nan 0.000 0.467 53 A N -1.576 121.242 122.820 -0.003 0.000 2.799 53 A HA -0.182 4.144 4.320 0.010 0.000 0.287 53 A C 0.765 178.366 177.584 0.027 0.000 1.484 53 A CA 1.197 53.247 52.037 0.022 0.000 0.813 53 A CB -2.314 16.705 19.000 0.032 0.000 1.009 53 A HN 0.623 nan 8.150 nan 0.000 0.545 54 L N -1.190 120.047 121.223 0.023 0.000 2.645 54 L HA 0.411 4.757 4.340 0.010 0.000 0.234 54 L C 1.841 178.713 176.870 0.003 0.000 1.165 54 L CA 0.667 55.514 54.840 0.012 0.000 0.944 54 L CB -0.573 41.493 42.059 0.011 0.000 1.149 54 L HN 1.298 nan 8.230 nan 0.000 0.446 55 G N 1.181 109.990 108.800 0.015 0.000 2.728 55 G HA2 -0.317 3.648 3.960 0.010 0.000 0.269 55 G HA3 -0.317 3.648 3.960 0.010 0.000 0.269 55 G C -0.443 174.478 174.900 0.035 0.000 1.334 55 G CA 0.203 45.315 45.100 0.020 0.000 0.974 55 G HN 0.489 nan 8.290 nan 0.000 0.550 56 D N -0.541 119.881 120.400 0.036 0.000 2.652 56 D HA 0.584 5.230 4.640 0.010 0.000 0.285 56 D C 1.651 177.990 176.300 0.066 0.000 1.173 56 D CA -0.060 53.982 54.000 0.069 0.000 0.981 56 D CB 0.140 40.999 40.800 0.098 0.000 1.440 56 D HN 1.273 nan 8.370 nan 0.000 0.485 57 I N -2.370 118.273 120.570 0.122 0.000 2.315 57 I HA 0.117 4.293 4.170 0.010 0.000 0.248 57 I C 1.932 178.153 176.117 0.173 0.000 1.117 57 I CA 1.361 62.770 61.300 0.182 0.000 1.404 57 I CB -0.749 37.327 38.000 0.127 0.000 1.071 57 I HN 0.420 nan 8.210 nan 0.000 0.419 58 G N 1.647 110.528 108.800 0.134 0.000 2.503 58 G HA2 -0.301 3.665 3.960 0.010 0.000 0.221 58 G HA3 -0.301 3.665 3.960 0.010 0.000 0.221 58 G C 1.764 176.700 174.900 0.059 0.000 1.131 58 G CA 0.961 46.131 45.100 0.116 0.000 0.756 58 G HN 0.338 nan 8.290 nan 0.000 0.572 59 K N -0.395 120.014 120.400 0.015 0.000 2.155 59 K HA 0.096 4.422 4.320 0.010 0.000 0.203 59 K C 2.338 178.859 176.600 -0.132 0.000 1.052 59 K CA 0.580 56.845 56.287 -0.037 0.000 0.948 59 K CB -0.147 32.335 32.500 -0.031 0.000 0.728 59 K HN 0.302 nan 8.250 nan 0.000 0.448 60 L N -0.508 120.545 121.223 -0.283 0.000 2.307 60 L HA 0.078 4.424 4.340 0.010 0.000 0.211 60 L C 0.212 176.623 176.870 -0.765 0.000 1.099 60 L CA 0.897 55.334 54.840 -0.672 0.000 0.816 60 L CB 0.187 41.530 42.059 -1.194 0.000 0.952 60 L HN -0.047 nan 8.230 nan 0.000 0.455 61 F N -0.244 119.695 119.950 -0.019 0.000 2.584 61 F HA 0.416 4.948 4.527 0.009 0.000 0.328 61 F C -2.228 173.590 175.800 0.030 0.000 1.407 61 F CA -2.423 55.580 58.000 0.005 0.000 1.145 61 F CB -0.289 38.680 39.000 -0.051 0.000 1.440 61 F HN -0.149 nan 8.300 nan 0.000 0.580 62 P HA 0.112 nan 4.420 nan 0.000 0.276 62 P C 0.436 177.794 177.300 0.097 0.000 1.252 62 P CA -0.231 62.928 63.100 0.099 0.000 0.802 62 P CB 1.178 32.912 31.700 0.057 0.000 1.035 63 D N -0.319 120.115 120.400 0.057 0.000 2.355 63 D HA -0.018 4.628 4.640 0.010 0.000 0.253 63 D C 0.872 177.187 176.300 0.026 0.000 1.187 63 D CA 0.874 54.891 54.000 0.028 0.000 0.900 63 D CB 0.180 40.960 40.800 -0.032 0.000 0.915 63 D HN 0.284 nan 8.370 nan 0.000 0.516 64 T N -0.992 113.588 114.554 0.044 0.000 3.272 64 T HA -0.043 4.312 4.350 0.010 0.000 0.247 64 T C 0.299 175.025 174.700 0.043 0.000 0.990 64 T CA -0.268 61.852 62.100 0.034 0.000 1.213 64 T CB 0.408 69.295 68.868 0.031 0.000 1.124 64 T HN -0.014 nan 8.240 nan 0.000 0.401 65 D N 2.708 123.147 120.400 0.065 0.000 2.752 65 D HA -0.035 4.611 4.640 0.010 0.000 0.225 65 D C -1.617 174.732 176.300 0.083 0.000 1.104 65 D CA -0.282 53.770 54.000 0.087 0.000 0.832 65 D CB 1.412 42.300 40.800 0.147 0.000 1.161 65 D HN 0.284 nan 8.370 nan 0.000 0.505 66 P HA 0.084 nan 4.420 nan 0.000 0.259 66 P C 0.893 178.187 177.300 -0.010 0.000 1.233 66 P CA 0.080 63.192 63.100 0.019 0.000 0.827 66 P CB 0.422 32.120 31.700 -0.002 0.000 1.154 67 A N 0.395 123.205 122.820 -0.016 0.000 1.883 67 A HA -0.142 4.183 4.320 0.010 0.000 0.217 67 A C 1.544 178.897 177.584 -0.384 0.000 1.186 67 A CA 1.565 53.481 52.037 -0.202 0.000 0.624 67 A CB -1.592 17.297 19.000 -0.184 0.000 0.822 67 A HN 0.169 nan 8.150 nan 0.000 0.444 68 F N -0.626 119.372 119.950 0.079 0.000 2.678 68 F HA 0.269 4.801 4.527 0.009 0.000 0.305 68 F C 0.731 176.528 175.800 -0.005 0.000 1.090 68 F CA -0.356 57.665 58.000 0.035 0.000 1.272 68 F CB 0.149 39.177 39.000 0.047 0.000 1.060 68 F HN -0.006 nan 8.300 nan 0.000 0.576 69 K N 1.124 121.598 120.400 0.123 0.000 2.511 69 K HA 0.097 4.423 4.320 0.010 0.000 0.277 69 K C 1.309 177.927 176.600 0.030 0.000 1.025 69 K CA 1.235 57.560 56.287 0.064 0.000 1.112 69 K CB -0.150 32.369 32.500 0.033 0.000 0.859 69 K HN 0.509 nan 8.250 nan 0.000 0.485 70 G N 1.917 110.730 108.800 0.022 0.000 2.162 70 G HA2 -0.307 3.659 3.960 0.010 0.000 0.260 70 G HA3 -0.307 3.659 3.960 0.010 0.000 0.260 70 G C 0.139 175.036 174.900 -0.004 0.000 0.976 70 G CA 0.166 45.268 45.100 0.003 0.000 0.655 70 G HN 0.948 nan 8.290 nan 0.000 0.533 71 A N 0.418 123.240 122.820 0.004 0.000 2.407 71 A HA 0.549 4.875 4.320 0.010 0.000 0.248 71 A C 0.696 178.247 177.584 -0.055 0.000 1.082 71 A CA 0.557 52.587 52.037 -0.012 0.000 0.785 71 A CB 0.326 19.340 19.000 0.024 0.000 1.020 71 A HN 0.967 nan 8.150 nan 0.000 0.489 72 D N 1.227 121.590 120.400 -0.062 0.000 2.358 72 D HA 0.176 4.821 4.640 0.010 0.000 0.244 72 D C 0.950 177.180 176.300 -0.116 0.000 1.163 72 D CA 0.206 54.157 54.000 -0.083 0.000 0.945 72 D CB 0.641 41.394 40.800 -0.079 0.000 1.152 72 D HN 0.197 nan 8.370 nan 0.000 0.451 73 S N 0.197 115.827 115.700 -0.116 0.000 2.370 73 S HA -0.174 4.302 4.470 0.010 0.000 0.226 73 S C 1.827 176.348 174.600 -0.132 0.000 1.033 73 S CA 0.980 59.101 58.200 -0.131 0.000 1.011 73 S CB -0.243 62.901 63.200 -0.093 0.000 0.852 73 S HN 0.475 nan 8.310 nan 0.000 0.457 74 R N 0.803 121.227 120.500 -0.126 0.000 2.105 74 R HA -0.134 4.211 4.340 0.010 0.000 0.239 74 R C 2.301 178.541 176.300 -0.101 0.000 1.135 74 R CA 1.421 57.445 56.100 -0.126 0.000 0.967 74 R CB -0.300 29.893 30.300 -0.179 0.000 0.861 74 R HN 0.517 nan 8.270 nan 0.000 0.442 75 E N 0.675 120.816 120.200 -0.099 0.000 2.017 75 E HA -0.158 4.198 4.350 0.010 0.000 0.193 75 E C 2.068 178.594 176.600 -0.124 0.000 0.997 75 E CA 1.152 57.513 56.400 -0.065 0.000 0.804 75 E CB -0.115 29.568 29.700 -0.028 0.000 0.757 75 E HN 0.224 nan 8.360 nan 0.000 0.448 76 L N 0.510 121.577 121.223 -0.259 0.000 2.081 76 L HA -0.212 4.133 4.340 0.010 0.000 0.212 76 L C 2.552 179.270 176.870 -0.253 0.000 1.080 76 L CA 0.575 55.109 54.840 -0.511 0.000 0.754 76 L CB -0.417 41.255 42.059 -0.645 0.000 0.893 76 L HN 0.232 nan 8.230 nan 0.000 0.433 77 L N -0.324 120.823 121.223 -0.127 0.000 2.109 77 L HA -0.119 4.227 4.340 0.010 0.000 0.207 77 L C 2.686 179.594 176.870 0.062 0.000 1.086 77 L CA 1.499 56.323 54.840 -0.028 0.000 0.760 77 L CB -0.447 41.581 42.059 -0.052 0.000 0.910 77 L HN 0.041 nan 8.230 nan 0.000 0.437 78 R N -0.566 119.961 120.500 0.045 0.000 2.096 78 R HA -0.181 4.165 4.340 0.010 0.000 0.235 78 R C 2.173 178.567 176.300 0.157 0.000 1.127 78 R CA 1.461 57.640 56.100 0.131 0.000 0.968 78 R CB -0.195 30.156 30.300 0.086 0.000 0.861 78 R HN 0.390 nan 8.270 nan 0.000 0.440 79 E N 0.686 120.928 120.200 0.071 0.000 2.112 79 E HA -0.032 4.324 4.350 0.010 0.000 0.190 79 E C 1.717 178.392 176.600 0.125 0.000 0.979 79 E CA 1.256 57.695 56.400 0.066 0.000 0.814 79 E CB -0.067 29.569 29.700 -0.106 0.000 0.762 79 E HN 0.267 nan 8.360 nan 0.000 0.460 80 A N 1.114 124.047 122.820 0.188 0.000 1.908 80 A HA -0.186 4.140 4.320 0.010 0.000 0.218 80 A C 2.268 179.993 177.584 0.236 0.000 1.181 80 A CA 1.456 53.624 52.037 0.217 0.000 0.627 80 A CB -1.409 17.729 19.000 0.231 0.000 0.818 80 A HN 0.689 nan 8.150 nan 0.000 0.445 81 W N 0.393 121.714 121.300 0.035 0.000 2.381 81 W HA -0.159 4.505 4.660 0.007 0.000 0.301 81 W C 2.426 178.973 176.519 0.047 0.000 1.205 81 W CA 1.400 58.767 57.345 0.037 0.000 1.285 81 W CB -0.158 29.320 29.460 0.030 0.000 1.133 81 W HN 0.363 nan 8.180 nan 0.000 0.521 82 R N 0.703 121.193 120.500 -0.017 0.000 2.096 82 R HA -0.166 4.180 4.340 0.010 0.000 0.235 82 R C 2.413 178.633 176.300 -0.133 0.000 1.127 82 R CA 1.488 57.501 56.100 -0.144 0.000 0.968 82 R CB -0.324 29.968 30.300 -0.014 0.000 0.861 82 R HN 0.171 nan 8.270 nan 0.000 0.440 83 R N 0.133 120.606 120.500 -0.045 0.000 2.066 83 R HA -0.078 4.268 4.340 0.010 0.000 0.232 83 R C 2.397 178.672 176.300 -0.042 0.000 1.131 83 R CA 1.645 57.724 56.100 -0.036 0.000 0.955 83 R CB -0.401 29.888 30.300 -0.018 0.000 0.851 83 R HN 0.280 nan 8.270 nan 0.000 0.432 84 I N 1.096 121.654 120.570 -0.021 0.000 2.208 84 I HA -0.321 3.855 4.170 0.010 0.000 0.245 84 I C 2.445 178.501 176.117 -0.102 0.000 1.097 84 I CA 1.505 62.819 61.300 0.023 0.000 1.363 84 I CB -0.357 37.719 38.000 0.126 0.000 1.051 84 I HN 0.257 nan 8.210 nan 0.000 0.413 85 Q N 0.487 120.044 119.800 -0.405 0.000 2.124 85 Q HA -0.166 4.180 4.340 0.010 0.000 0.202 85 Q C 2.474 178.341 176.000 -0.221 0.000 0.977 85 Q CA 1.513 57.056 55.803 -0.433 0.000 0.850 85 Q CB -0.234 28.117 28.738 -0.645 0.000 0.901 85 Q HN 0.593 nan 8.270 nan 0.000 0.429 86 A N 1.387 124.111 122.820 -0.161 0.000 1.978 86 A HA -0.190 4.136 4.320 0.010 0.000 0.220 86 A C 1.678 179.199 177.584 -0.104 0.000 1.170 86 A CA 1.261 53.234 52.037 -0.107 0.000 0.636 86 A CB -0.219 18.739 19.000 -0.071 0.000 0.810 86 A HN 0.134 nan 8.150 nan 0.000 0.448 87 K N -1.201 119.141 120.400 -0.096 0.000 2.505 87 K HA 0.158 4.484 4.320 0.010 0.000 0.192 87 K C 1.068 177.459 176.600 -0.349 0.000 1.025 87 K CA 0.567 56.762 56.287 -0.153 0.000 1.086 87 K CB -0.220 32.263 32.500 -0.029 0.000 0.840 87 K HN 0.711 nan 8.250 nan 0.000 0.514 88 G N 0.947 109.592 108.800 -0.257 0.000 2.176 88 G HA2 -0.277 3.689 3.960 0.010 0.000 0.253 88 G HA3 -0.277 3.689 3.960 0.010 0.000 0.253 88 G C -0.156 174.596 174.900 -0.245 0.000 0.979 88 G CA -0.084 44.862 45.100 -0.256 0.000 0.641 88 G HN 0.226 nan 8.290 nan 0.000 0.530 89 Y N 1.601 121.852 120.300 -0.082 0.000 2.326 89 Y HA 0.550 5.105 4.550 0.010 0.000 0.333 89 Y C 1.302 177.165 175.900 -0.062 0.000 1.240 89 Y CA 0.383 58.458 58.100 -0.041 0.000 1.365 89 Y CB 1.267 39.723 38.460 -0.007 0.000 1.289 89 Y HN 0.409 nan 8.280 nan 0.000 0.548 90 T N -0.684 114.035 114.554 0.275 0.000 2.838 90 T HA 0.550 4.906 4.350 0.010 0.000 0.292 90 T C -1.260 173.707 174.700 0.446 0.000 1.113 90 T CA -1.073 61.221 62.100 0.324 0.000 1.008 90 T CB 1.243 70.235 68.868 0.206 0.000 1.259 90 T HN 0.402 nan 8.240 nan 0.000 0.520 91 L N 1.678 123.183 121.223 0.471 0.000 2.331 91 L HA 0.606 4.951 4.340 0.010 0.000 0.278 91 L C 1.195 178.136 176.870 0.118 0.000 1.106 91 L CA 0.639 55.615 54.840 0.227 0.000 0.824 91 L CB 0.640 42.724 42.059 0.041 0.000 1.142 91 L HN 1.017 nan 8.230 nan 0.000 0.443 92 G N 4.075 112.919 108.800 0.074 0.000 2.655 92 G HA2 0.048 4.014 3.960 0.010 0.000 0.217 92 G HA3 0.048 4.014 3.960 0.010 0.000 0.217 92 G C 0.138 175.039 174.900 0.002 0.000 1.279 92 G CA 0.619 45.740 45.100 0.035 0.000 0.870 92 G HN 0.748 nan 8.290 nan 0.000 0.560 93 N N -1.633 117.062 118.700 -0.009 0.000 3.116 93 N HA 0.387 5.132 4.740 0.010 0.000 0.244 93 N C -1.475 174.013 175.510 -0.036 0.000 1.485 93 N CA 0.025 53.059 53.050 -0.027 0.000 0.884 93 N CB 1.882 40.358 38.487 -0.019 0.000 1.415 93 N HN 0.818 nan 8.380 nan 0.000 0.524 94 V N -2.744 117.144 119.914 -0.043 0.000 2.971 94 V HA 0.717 4.842 4.120 0.010 0.000 0.309 94 V C -1.600 174.475 176.094 -0.031 0.000 1.130 94 V CA -0.672 61.601 62.300 -0.045 0.000 0.964 94 V CB 1.752 33.529 31.823 -0.077 0.000 1.029 94 V HN 0.842 nan 8.190 nan 0.000 0.427 95 D N 1.891 122.278 120.400 -0.022 0.000 2.696 95 D HA 0.692 5.338 4.640 0.010 0.000 0.251 95 D C -1.245 175.046 176.300 -0.015 0.000 1.188 95 D CA -0.161 53.831 54.000 -0.013 0.000 0.876 95 D CB 2.188 42.987 40.800 -0.001 0.000 1.334 95 D HN 0.622 nan 8.370 nan 0.000 0.540 96 V N 3.019 122.922 119.914 -0.018 0.000 2.540 96 V HA 0.560 4.686 4.120 0.010 0.000 0.302 96 V C -0.034 176.050 176.094 -0.016 0.000 1.035 96 V CA -0.607 61.679 62.300 -0.023 0.000 0.873 96 V CB 2.067 33.873 31.823 -0.029 0.000 0.992 96 V HN 0.638 nan 8.190 nan 0.000 0.428 97 T N 5.972 120.516 114.554 -0.017 0.000 2.809 97 T HA 0.608 4.964 4.350 0.010 0.000 0.296 97 T C -0.259 174.424 174.700 -0.028 0.000 1.015 97 T CA -0.130 61.963 62.100 -0.011 0.000 0.954 97 T CB 0.638 69.511 68.868 0.010 0.000 0.950 97 T HN 0.370 nan 8.240 nan 0.000 0.450 98 I N 3.827 124.378 120.570 -0.032 0.000 2.365 98 I HA 0.431 4.607 4.170 0.010 0.000 0.291 98 I C -0.083 176.005 176.117 -0.048 0.000 1.004 98 I CA -0.704 60.567 61.300 -0.048 0.000 1.311 98 I CB 1.037 39.012 38.000 -0.043 0.000 1.401 98 I HN 0.499 nan 8.210 nan 0.000 0.491 99 I N 6.317 126.847 120.570 -0.068 0.000 2.437 99 I HA 0.665 4.841 4.170 0.010 0.000 0.279 99 I C -0.256 175.808 176.117 -0.089 0.000 1.028 99 I CA -0.283 60.973 61.300 -0.074 0.000 1.142 99 I CB 1.217 39.170 38.000 -0.079 0.000 1.266 99 I HN 0.625 nan 8.210 nan 0.000 0.461 100 A N 4.126 126.907 122.820 -0.065 0.000 2.517 100 A HA 0.472 4.798 4.320 0.010 0.000 0.297 100 A C 0.107 177.676 177.584 -0.025 0.000 1.050 100 A CA -0.461 51.551 52.037 -0.041 0.000 0.694 100 A CB 2.050 21.026 19.000 -0.039 0.000 1.277 100 A HN 0.528 nan 8.150 nan 0.000 0.400 101 Q N 0.912 120.714 119.800 0.003 0.000 2.084 101 Q HA 0.234 4.580 4.340 0.010 0.000 0.202 101 Q C 0.601 176.606 176.000 0.009 0.000 0.978 101 Q CA 2.448 58.258 55.803 0.012 0.000 0.844 101 Q CB 0.004 28.765 28.738 0.038 0.000 0.898 101 Q HN 1.481 nan 8.270 nan 0.000 0.426 102 A N -0.744 122.071 122.820 -0.008 0.000 2.609 102 A HA 0.669 4.994 4.320 0.010 0.000 0.291 102 A C -2.693 174.707 177.584 -0.306 0.000 1.096 102 A CA -1.269 50.721 52.037 -0.079 0.000 0.684 102 A CB 0.929 19.951 19.000 0.036 0.000 1.282 102 A HN 0.090 nan 8.150 nan 0.000 0.412 103 P HA 0.351 nan 4.420 nan 0.000 0.279 103 P C -0.799 176.468 177.300 -0.055 0.000 1.282 103 P CA -0.320 62.674 63.100 -0.177 0.000 0.788 103 P CB 0.458 32.063 31.700 -0.158 0.000 1.139 104 K N 0.295 120.711 120.400 0.027 0.000 2.339 104 K HA 0.166 4.492 4.320 0.010 0.000 0.286 104 K C 1.342 178.003 176.600 0.102 0.000 1.050 104 K CA 0.158 56.474 56.287 0.049 0.000 0.956 104 K CB 0.054 32.588 32.500 0.057 0.000 0.990 104 K HN 0.277 nan 8.250 nan 0.000 0.475 105 M N 3.239 122.886 119.600 0.078 0.000 2.394 105 M HA -0.022 4.464 4.480 0.010 0.000 0.266 105 M C 1.498 177.890 176.300 0.154 0.000 1.098 105 M CA 0.605 55.980 55.300 0.125 0.000 1.149 105 M CB -0.769 31.857 32.600 0.043 0.000 1.369 105 M HN 0.616 nan 8.290 nan 0.000 0.450 106 L N 1.814 123.078 121.223 0.067 0.000 2.021 106 L HA -0.147 4.199 4.340 0.010 0.000 0.215 106 L C -0.719 176.133 176.870 -0.030 0.000 1.074 106 L CA 2.476 57.326 54.840 0.017 0.000 0.760 106 L CB -1.880 40.178 42.059 -0.002 0.000 0.889 106 L HN 0.099 nan 8.230 nan 0.000 0.433 107 P HA -0.177 nan 4.420 nan 0.000 0.215 107 P C 0.905 178.017 177.300 -0.313 0.000 1.157 107 P CA 1.906 64.844 63.100 -0.270 0.000 0.874 107 P CB -0.206 31.210 31.700 -0.472 0.000 0.790 108 H N -2.380 116.677 119.070 -0.021 0.000 2.551 108 H HA 0.154 4.715 4.556 0.009 0.000 0.266 108 H C 1.868 177.174 175.328 -0.037 0.000 0.977 108 H CA 0.168 56.200 56.048 -0.026 0.000 1.163 108 H CB -0.867 28.892 29.762 -0.005 0.000 1.381 108 H HN 0.120 nan 8.280 nan 0.000 0.581 109 I N 1.089 121.692 120.570 0.056 0.000 2.142 109 I HA -0.147 4.029 4.170 0.010 0.000 0.240 109 I C -0.572 175.534 176.117 -0.019 0.000 1.078 109 I CA 0.856 62.169 61.300 0.022 0.000 1.343 109 I CB -0.774 37.233 38.000 0.011 0.000 1.046 109 I HN 0.194 nan 8.210 nan 0.000 0.405 110 P HA -0.245 nan 4.420 nan 0.000 0.217 110 P C 1.469 178.702 177.300 -0.111 0.000 1.151 110 P CA 1.441 64.500 63.100 -0.068 0.000 0.849 110 P CB 0.010 31.665 31.700 -0.075 0.000 0.787 111 Q N -1.049 118.666 119.800 -0.141 0.000 2.119 111 Q HA -0.080 4.266 4.340 0.010 0.000 0.201 111 Q C 2.074 177.899 176.000 -0.292 0.000 0.972 111 Q CA 1.599 57.227 55.803 -0.292 0.000 0.847 111 Q CB -0.834 27.729 28.738 -0.292 0.000 0.903 111 Q HN 0.190 nan 8.270 nan 0.000 0.433 112 M N -0.629 118.930 119.600 -0.068 0.000 2.065 112 M HA -0.198 4.288 4.480 0.010 0.000 0.259 112 M C 2.141 178.465 176.300 0.041 0.000 1.069 112 M CA 1.837 57.170 55.300 0.055 0.000 1.110 112 M CB -0.266 32.368 32.600 0.058 0.000 1.328 112 M HN 0.108 nan 8.290 nan 0.000 0.405 113 R N -0.269 120.224 120.500 -0.011 0.000 2.096 113 R HA -0.090 4.256 4.340 0.010 0.000 0.235 113 R C 2.162 178.455 176.300 -0.011 0.000 1.127 113 R CA 1.241 57.335 56.100 -0.010 0.000 0.968 113 R CB -0.655 29.632 30.300 -0.022 0.000 0.861 113 R HN 0.244 nan 8.270 nan 0.000 0.440 114 V N 0.598 120.475 119.914 -0.062 0.000 2.343 114 V HA -0.233 3.893 4.120 0.010 0.000 0.247 114 V C 2.021 178.147 176.094 0.053 0.000 1.051 114 V CA 1.618 63.880 62.300 -0.063 0.000 1.036 114 V CB -0.541 31.183 31.823 -0.165 0.000 0.654 114 V HN 0.131 nan 8.190 nan 0.000 0.451 115 F N 0.075 120.016 119.950 -0.014 0.000 2.095 115 F HA -0.131 4.401 4.527 0.008 0.000 0.298 115 F C 2.178 177.959 175.800 -0.032 0.000 1.104 115 F CA 1.195 59.185 58.000 -0.017 0.000 1.232 115 F CB -0.924 38.068 39.000 -0.013 0.000 0.987 115 F HN 0.100 nan 8.300 nan 0.000 0.475 116 I N -0.317 120.345 120.570 0.153 0.000 2.252 116 I HA -0.262 3.914 4.170 0.010 0.000 0.245 116 I C 2.546 178.650 176.117 -0.021 0.000 1.102 116 I CA 1.275 62.591 61.300 0.027 0.000 1.385 116 I CB -0.779 37.216 38.000 -0.008 0.000 1.064 116 I HN 0.043 nan 8.210 nan 0.000 0.414 117 A N 0.097 122.920 122.820 0.006 0.000 1.972 117 A HA -0.202 4.124 4.320 0.010 0.000 0.219 117 A C 2.214 179.810 177.584 0.018 0.000 1.169 117 A CA 1.589 53.624 52.037 -0.002 0.000 0.635 117 A CB -0.479 18.530 19.000 0.015 0.000 0.810 117 A HN 0.458 nan 8.150 nan 0.000 0.446 118 E N -0.188 120.043 120.200 0.051 0.000 2.028 118 E HA -0.149 4.206 4.350 0.010 0.000 0.190 118 E C 1.410 178.042 176.600 0.054 0.000 0.984 118 E CA 0.993 57.434 56.400 0.067 0.000 0.800 118 E CB -0.205 29.559 29.700 0.106 0.000 0.758 118 E HN 0.463 nan 8.360 nan 0.000 0.448 119 D N 0.523 120.940 120.400 0.029 0.000 2.228 119 D HA -0.155 4.490 4.640 0.010 0.000 0.203 119 D C 1.638 177.911 176.300 -0.045 0.000 0.988 119 D CA 1.042 55.044 54.000 0.005 0.000 0.864 119 D CB 0.043 40.823 40.800 -0.034 0.000 0.928 119 D HN 0.190 nan 8.370 nan 0.000 0.469 120 L N -1.319 119.809 121.223 -0.158 0.000 2.664 120 L HA 0.256 4.602 4.340 0.010 0.000 0.233 120 L C 1.129 178.006 176.870 0.010 0.000 1.113 120 L CA 0.135 54.722 54.840 -0.421 0.000 0.896 120 L CB 0.123 41.805 42.059 -0.627 0.000 1.163 120 L HN 0.005 nan 8.230 nan 0.000 0.497 121 G N 1.947 110.800 108.800 0.089 0.000 2.366 121 G HA2 -0.296 3.670 3.960 0.010 0.000 0.299 121 G HA3 -0.296 3.670 3.960 0.010 0.000 0.299 121 G C 0.175 175.167 174.900 0.154 0.000 1.020 121 G CA 0.418 45.606 45.100 0.148 0.000 1.026 121 G HN 0.521 nan 8.290 nan 0.000 0.512 122 C N -1.659 117.704 119.300 0.104 0.000 2.822 122 C HA 0.877 5.343 4.460 0.010 0.000 0.341 122 C C 0.753 175.862 174.990 0.198 0.000 1.301 122 C CA -1.706 57.407 59.018 0.158 0.000 1.706 122 C CB 1.003 28.781 27.740 0.064 0.000 2.178 122 C HN 0.527 nan 8.230 nan 0.000 0.481 123 H N 0.134 119.212 119.070 0.014 0.000 2.679 123 H HA 0.129 4.689 4.556 0.006 0.000 0.369 123 H C 0.765 176.089 175.328 -0.006 0.000 1.178 123 H CA -0.085 55.967 56.048 0.007 0.000 1.419 123 H CB 0.808 30.576 29.762 0.010 0.000 1.458 123 H HN 0.655 nan 8.280 nan 0.000 0.605 124 M N 0.945 120.610 119.600 0.107 0.000 2.476 124 M HA -0.128 4.358 4.480 0.010 0.000 0.262 124 M C 1.212 177.539 176.300 0.045 0.000 1.079 124 M CA 0.942 56.272 55.300 0.049 0.000 1.104 124 M CB -0.058 32.553 32.600 0.017 0.000 1.409 124 M HN 0.581 nan 8.290 nan 0.000 0.467 125 D N 0.552 120.998 120.400 0.076 0.000 2.265 125 D HA -0.165 4.481 4.640 0.010 0.000 0.208 125 D C 0.924 177.236 176.300 0.020 0.000 0.977 125 D CA 1.060 55.088 54.000 0.047 0.000 0.871 125 D CB 0.095 40.934 40.800 0.064 0.000 0.925 125 D HN 0.297 nan 8.370 nan 0.000 0.485 126 D N -0.670 119.744 120.400 0.023 0.000 2.339 126 D HA 0.034 4.679 4.640 0.010 0.000 0.217 126 D C -0.287 176.001 176.300 -0.019 0.000 1.050 126 D CA 0.174 54.169 54.000 -0.008 0.000 0.856 126 D CB 0.832 41.623 40.800 -0.014 0.000 0.922 126 D HN 0.048 nan 8.370 nan 0.000 0.518 127 V N 1.518 121.425 119.914 -0.011 0.000 2.349 127 V HA 0.246 4.372 4.120 0.010 0.000 0.284 127 V C -0.295 175.790 176.094 -0.015 0.000 1.014 127 V CA -0.985 61.301 62.300 -0.022 0.000 0.826 127 V CB 1.469 33.278 31.823 -0.024 0.000 1.009 127 V HN -0.116 nan 8.190 nan 0.000 0.431 128 N N 3.237 121.927 118.700 -0.017 0.000 2.400 128 N HA 0.704 5.450 4.740 0.010 0.000 0.288 128 N C -1.101 174.401 175.510 -0.013 0.000 1.024 128 N CA -0.231 52.812 53.050 -0.012 0.000 0.894 128 N CB 1.899 40.381 38.487 -0.009 0.000 1.173 128 N HN 0.414 nan 8.380 nan 0.000 0.487 129 V N 2.897 122.805 119.914 -0.010 0.000 2.735 129 V HA 0.603 4.729 4.120 0.010 0.000 0.310 129 V C -0.572 175.518 176.094 -0.007 0.000 1.061 129 V CA -0.699 61.595 62.300 -0.009 0.000 0.913 129 V CB 1.793 33.614 31.823 -0.005 0.000 1.005 129 V HN 0.820 nan 8.190 nan 0.000 0.428 130 K N 2.773 123.169 120.400 -0.007 0.000 2.555 130 K HA 0.950 5.276 4.320 0.010 0.000 0.279 130 K C -1.319 175.277 176.600 -0.008 0.000 0.986 130 K CA -0.841 55.442 56.287 -0.005 0.000 0.880 130 K CB 2.561 35.058 32.500 -0.005 0.000 1.474 130 K HN 0.810 nan 8.250 nan 0.000 0.433 131 A N 0.777 123.593 122.820 -0.007 0.000 2.386 131 A HA 0.764 5.090 4.320 0.010 0.000 0.311 131 A C -1.079 176.498 177.584 -0.012 0.000 1.068 131 A CA -0.633 51.397 52.037 -0.011 0.000 0.743 131 A CB 2.161 21.157 19.000 -0.007 0.000 1.258 131 A HN 0.670 nan 8.150 nan 0.000 0.429 132 T N 0.169 114.712 114.554 -0.018 0.000 2.868 132 T HA 0.734 5.089 4.350 0.010 0.000 0.306 132 T C -0.229 174.455 174.700 -0.028 0.000 1.224 132 T CA 0.265 62.354 62.100 -0.018 0.000 1.012 132 T CB 1.512 70.371 68.868 -0.014 0.000 1.221 132 T HN 1.272 nan 8.240 nan 0.000 0.499 133 T N -0.695 113.844 114.554 -0.025 0.000 2.952 133 T HA 0.534 4.890 4.350 0.010 0.000 0.286 133 T C 0.882 175.558 174.700 -0.040 0.000 1.024 133 T CA -0.323 61.758 62.100 -0.033 0.000 1.029 133 T CB 1.204 70.059 68.868 -0.021 0.000 1.094 133 T HN 0.660 nan 8.240 nan 0.000 0.515 134 T N -1.447 113.074 114.554 -0.056 0.000 3.264 134 T HA 0.224 4.579 4.350 0.010 0.000 0.257 134 T C 0.250 174.927 174.700 -0.038 0.000 0.976 134 T CA -0.617 61.449 62.100 -0.057 0.000 0.908 134 T CB -0.672 68.138 68.868 -0.097 0.000 1.082 134 T HN 0.740 nan 8.240 nan 0.000 0.567 135 E N 2.034 122.219 120.200 -0.026 0.000 2.494 135 E HA -0.264 4.092 4.350 0.010 0.000 0.249 135 E C 0.382 176.976 176.600 -0.010 0.000 1.184 135 E CA 1.001 57.392 56.400 -0.014 0.000 0.727 135 E CB -1.557 28.137 29.700 -0.011 0.000 1.281 135 E HN 0.837 nan 8.360 nan 0.000 0.405 136 K N -2.716 117.676 120.400 -0.012 0.000 3.533 136 K HA -0.188 4.138 4.320 0.010 0.000 0.289 136 K C 0.395 176.993 176.600 -0.004 0.000 1.317 136 K CA 1.080 57.366 56.287 -0.002 0.000 0.967 136 K CB -1.481 31.023 32.500 0.006 0.000 1.323 136 K HN 0.224 nan 8.250 nan 0.000 0.477 137 L N 0.805 122.017 121.223 -0.017 0.000 2.360 137 L HA 0.619 4.965 4.340 0.010 0.000 0.271 137 L C 1.237 178.085 176.870 -0.036 0.000 1.057 137 L CA 0.401 55.232 54.840 -0.014 0.000 0.803 137 L CB 1.392 43.443 42.059 -0.014 0.000 1.207 137 L HN 0.337 nan 8.230 nan 0.000 0.445 138 G N 1.166 109.961 108.800 -0.008 0.000 2.741 138 G HA2 -0.326 3.640 3.960 0.010 0.000 0.222 138 G HA3 -0.326 3.640 3.960 0.010 0.000 0.222 138 G C 0.040 174.952 174.900 0.020 0.000 1.364 138 G CA 0.358 45.454 45.100 -0.007 0.000 0.866 138 G HN 0.857 nan 8.290 nan 0.000 0.555 139 F N -0.464 119.510 119.950 0.040 0.000 2.206 139 F HA 0.060 4.593 4.527 0.009 0.000 0.298 139 F C 2.756 178.593 175.800 0.062 0.000 1.090 139 F CA 2.164 60.192 58.000 0.047 0.000 1.323 139 F CB -1.236 37.786 39.000 0.036 0.000 1.028 139 F HN 0.779 nan 8.300 nan 0.000 0.492 140 T N -1.518 112.704 114.554 -0.553 0.000 2.708 140 T HA -0.033 4.323 4.350 0.010 0.000 0.266 140 T C 2.283 176.943 174.700 -0.068 0.000 1.037 140 T CA 1.121 63.052 62.100 -0.282 0.000 1.146 140 T CB -1.588 67.031 68.868 -0.416 0.000 0.865 140 T HN 0.412 nan 8.240 nan 0.000 0.435 141 G N 1.855 110.604 108.800 -0.086 0.000 2.446 141 G HA2 -0.220 3.746 3.960 0.010 0.000 0.217 141 G HA3 -0.220 3.746 3.960 0.010 0.000 0.217 141 G C 1.800 176.721 174.900 0.034 0.000 1.168 141 G CA 0.388 45.477 45.100 -0.018 0.000 0.771 141 G HN 0.546 nan 8.290 nan 0.000 0.551 142 R N 0.411 120.948 120.500 0.061 0.000 2.339 142 R HA 0.154 4.500 4.340 0.010 0.000 0.199 142 R C 1.662 178.036 176.300 0.124 0.000 1.018 142 R CA 0.433 56.586 56.100 0.088 0.000 1.036 142 R CB -0.151 30.209 30.300 0.101 0.000 0.899 142 R HN 0.426 nan 8.270 nan 0.000 0.473 143 G N 1.780 110.676 108.800 0.161 0.000 2.198 143 G HA2 -0.290 3.676 3.960 0.010 0.000 0.257 143 G HA3 -0.290 3.676 3.960 0.010 0.000 0.257 143 G C 0.294 175.435 174.900 0.402 0.000 1.042 143 G CA 0.395 45.644 45.100 0.248 0.000 0.791 143 G HN 0.509 nan 8.290 nan 0.000 0.502 144 E N -0.598 119.838 120.200 0.393 0.000 2.474 144 E HA 0.418 4.774 4.350 0.010 0.000 0.194 144 E C 1.345 178.177 176.600 0.387 0.000 1.041 144 E CA 0.420 57.062 56.400 0.405 0.000 0.874 144 E CB 0.660 30.529 29.700 0.282 0.000 0.914 144 E HN 0.949 nan 8.360 nan 0.000 0.498 145 G N 0.595 109.596 108.800 0.336 0.000 2.451 145 G HA2 0.487 4.452 3.960 0.010 0.000 0.292 145 G HA3 0.487 4.452 3.960 0.010 0.000 0.292 145 G C -1.687 173.170 174.900 -0.073 0.000 1.427 145 G CA -0.951 44.116 45.100 -0.056 0.000 0.792 145 G HN -0.008 nan 8.290 nan 0.000 0.498 146 I N 0.363 120.805 120.570 -0.214 0.000 2.646 146 I HA 0.739 4.915 4.170 0.010 0.000 0.299 146 I C 0.376 176.444 176.117 -0.082 0.000 1.036 146 I CA -0.864 60.350 61.300 -0.142 0.000 1.074 146 I CB 2.273 40.147 38.000 -0.209 0.000 1.258 146 I HN 0.810 nan 8.210 nan 0.000 0.430 147 A N 3.936 126.689 122.820 -0.111 0.000 2.413 147 A HA 0.820 5.146 4.320 0.010 0.000 0.307 147 A C -1.500 175.949 177.584 -0.226 0.000 1.087 147 A CA -0.502 51.416 52.037 -0.198 0.000 0.750 147 A CB 1.868 20.806 19.000 -0.104 0.000 1.296 147 A HN 0.789 nan 8.150 nan 0.000 0.423 148 C N 1.166 120.252 119.300 -0.357 0.000 2.642 148 C HA 0.690 5.155 4.460 0.010 0.000 0.344 148 C C -0.449 174.404 174.990 -0.229 0.000 1.110 148 C CA -0.272 58.606 59.018 -0.233 0.000 1.298 148 C CB 0.499 28.128 27.740 -0.184 0.000 1.827 148 C HN 1.002 nan 8.230 nan 0.000 0.467 149 E N 2.089 122.252 120.200 -0.062 0.000 2.232 149 E HA 0.832 5.187 4.350 0.010 0.000 0.265 149 E C -0.538 176.029 176.600 -0.056 0.000 1.001 149 E CA -0.345 56.049 56.400 -0.009 0.000 0.870 149 E CB 1.907 31.687 29.700 0.135 0.000 1.175 149 E HN 0.940 nan 8.360 nan 0.000 0.407 150 A N 0.782 123.540 122.820 -0.103 0.000 2.589 150 A HA 0.591 4.917 4.320 0.010 0.000 0.296 150 A C -1.301 176.242 177.584 -0.067 0.000 1.062 150 A CA -0.714 51.277 52.037 -0.077 0.000 0.686 150 A CB 1.068 20.016 19.000 -0.088 0.000 1.282 150 A HN 0.399 nan 8.150 nan 0.000 0.404 151 V N -1.775 118.134 119.914 -0.008 0.000 3.001 151 V HA 1.056 5.182 4.120 0.010 0.000 0.314 151 V C -0.036 176.060 176.094 0.002 0.000 1.099 151 V CA -0.364 61.954 62.300 0.030 0.000 0.989 151 V CB 1.238 33.102 31.823 0.067 0.000 1.040 151 V HN 2.492 nan 8.190 nan 0.000 0.434 152 A N 2.395 125.219 122.820 0.008 0.000 2.594 152 A HA 0.894 5.219 4.320 0.010 0.000 0.295 152 A C -1.963 175.619 177.584 -0.005 0.000 1.071 152 A CA -0.566 51.464 52.037 -0.011 0.000 0.685 152 A CB 1.919 20.902 19.000 -0.028 0.000 1.285 152 A HN 1.189 nan 8.150 nan 0.000 0.405 153 L N 1.396 122.614 121.223 -0.007 0.000 2.376 153 L HA 0.653 4.999 4.340 0.010 0.000 0.275 153 L C -0.855 176.020 176.870 0.010 0.000 0.987 153 L CA -0.191 54.649 54.840 0.000 0.000 0.828 153 L CB 1.328 43.392 42.059 0.008 0.000 1.249 153 L HN 0.717 nan 8.230 nan 0.000 0.409 154 L N 4.538 125.758 121.223 -0.004 0.000 2.352 154 L HA 0.586 4.932 4.340 0.010 0.000 0.269 154 L C -0.513 176.413 176.870 0.094 0.000 1.034 154 L CA -0.766 54.093 54.840 0.032 0.000 0.806 154 L CB 1.942 43.905 42.059 -0.160 0.000 1.244 154 L HN 0.441 nan 8.230 nan 0.000 0.447 155 I N 2.565 123.250 120.570 0.192 0.000 2.362 155 I HA 0.232 4.408 4.170 0.010 0.000 0.289 155 I C -0.071 176.236 176.117 0.317 0.000 0.994 155 I CA -0.728 60.694 61.300 0.203 0.000 1.158 155 I CB 1.366 39.447 38.000 0.135 0.000 1.315 155 I HN 0.690 nan 8.210 nan 0.000 0.451 156 K N 0.000 120.572 120.400 0.287 0.000 2.780 156 K HA 0.000 4.326 4.320 0.010 0.000 0.191 156 K CA 0.000 56.371 56.287 0.140 0.000 0.838 156 K CB 0.000 32.529 32.500 0.048 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543