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 3lp6_1_B DATA FIRST_RESID 7 DATA SEQUENCE RPRVGVIMGS DSDWPVMADA AAALAEFDIP AEVRVVSAHR TPEAMFSYAR DATA SEQUENCE GAAARGLEVI IAGAGGAAHL PGMVAAATPL PVIGVPVPLG RLDGLDSLLS DATA SEQUENCE IVQMPAGVPV ATVSIGGAGN AGLLAVRMLG AANPQLRARI VAFQDRLADV DATA SEQUENCE VAAKDAELQR LAGKLTR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.302 176.300 0.004 0.000 0.893 7 R CA 0.000 56.101 56.100 0.001 0.000 0.921 7 R CB 0.000 30.302 30.300 0.004 0.000 0.687 8 P HA 0.356 nan 4.420 nan 0.000 0.271 8 P C 0.219 177.522 177.300 0.005 0.000 1.216 8 P CA -0.276 62.832 63.100 0.014 0.000 0.776 8 P CB 0.817 32.532 31.700 0.025 0.000 0.881 9 R N 0.544 121.050 120.500 0.009 0.000 2.279 9 R HA 0.242 4.582 4.340 0.000 0.000 0.195 9 R C -0.178 176.124 176.300 0.003 0.000 0.905 9 R CA 0.163 56.262 56.100 -0.000 0.000 1.044 9 R CB 0.441 30.739 30.300 -0.002 0.000 1.056 9 R HN 0.246 nan 8.270 nan 0.000 0.535 10 V N 0.416 120.342 119.914 0.019 0.000 2.709 10 V HA 0.537 4.657 4.120 0.000 0.000 0.308 10 V C -0.098 176.035 176.094 0.064 0.000 1.062 10 V CA -1.076 61.242 62.300 0.031 0.000 0.901 10 V CB 1.894 33.730 31.823 0.021 0.000 1.003 10 V HN 0.238 nan 8.190 nan 0.000 0.425 11 G N 2.327 111.185 108.800 0.097 0.000 2.356 11 G HA2 0.595 4.555 3.960 0.000 0.000 0.322 11 G HA3 0.595 4.555 3.960 0.000 0.000 0.322 11 G C -1.076 173.899 174.900 0.125 0.000 1.125 11 G CA -0.451 44.750 45.100 0.167 0.000 0.885 11 G HN 0.563 nan 8.290 nan 0.000 0.467 12 V N 4.307 124.283 119.914 0.104 0.000 2.326 12 V HA 0.449 4.569 4.120 0.000 0.000 0.281 12 V C 0.253 176.375 176.094 0.046 0.000 1.015 12 V CA -0.541 61.809 62.300 0.084 0.000 0.823 12 V CB 0.444 32.340 31.823 0.122 0.000 1.009 12 V HN 0.749 nan 8.190 nan 0.000 0.436 13 I N 3.275 123.841 120.570 -0.007 0.000 2.957 13 I HA 0.918 5.088 4.170 0.000 0.000 0.310 13 I C -0.556 175.537 176.117 -0.041 0.000 1.063 13 I CA -0.944 60.302 61.300 -0.091 0.000 1.033 13 I CB 2.472 40.306 38.000 -0.277 0.000 1.230 13 I HN 0.666 nan 8.210 nan 0.000 0.447 14 M N 1.660 121.228 119.600 -0.053 0.000 2.603 14 M HA 0.472 4.952 4.480 0.000 0.000 0.275 14 M C -0.156 176.120 176.300 -0.039 0.000 1.226 14 M CA -0.559 54.731 55.300 -0.018 0.000 0.870 14 M CB 1.727 34.355 32.600 0.047 0.000 1.716 14 M HN 0.703 nan 8.290 nan 0.000 0.482 15 G N 0.555 109.336 108.800 -0.033 0.000 2.484 15 G HA2 0.146 4.106 3.960 0.000 0.000 0.218 15 G HA3 0.146 4.106 3.960 0.000 0.000 0.218 15 G C 0.320 175.208 174.900 -0.020 0.000 1.130 15 G CA 0.975 46.050 45.100 -0.041 0.000 0.784 15 G HN 0.815 nan 8.290 nan 0.000 0.543 16 S N -0.767 114.932 115.700 -0.000 0.000 2.550 16 S HA 0.323 4.793 4.470 0.000 0.000 0.270 16 S C 0.338 174.956 174.600 0.030 0.000 1.145 16 S CA 0.089 58.295 58.200 0.009 0.000 0.852 16 S CB 1.495 64.705 63.200 0.016 0.000 1.119 16 S HN 0.166 nan 8.310 nan 0.000 0.465 17 D N 2.026 122.437 120.400 0.018 0.000 2.310 17 D HA -0.097 4.543 4.640 0.000 0.000 0.212 17 D C 1.635 177.994 176.300 0.098 0.000 0.965 17 D CA 1.334 55.354 54.000 0.034 0.000 0.879 17 D CB -0.541 40.247 40.800 -0.021 0.000 0.921 17 D HN 0.452 nan 8.370 nan 0.000 0.510 18 S N 0.124 115.867 115.700 0.071 0.000 2.515 18 S HA -0.119 4.351 4.470 0.000 0.000 0.231 18 S C 1.204 175.858 174.600 0.090 0.000 0.987 18 S CA 0.513 58.758 58.200 0.076 0.000 0.936 18 S CB -0.050 63.176 63.200 0.044 0.000 0.766 18 S HN 0.015 nan 8.310 nan 0.000 0.528 19 D N 0.388 120.849 120.400 0.102 0.000 2.347 19 D HA -0.001 4.639 4.640 0.000 0.000 0.215 19 D C 1.252 177.640 176.300 0.146 0.000 0.976 19 D CA 0.194 54.251 54.000 0.094 0.000 0.884 19 D CB -0.371 40.475 40.800 0.076 0.000 0.915 19 D HN 0.606 nan 8.370 nan 0.000 0.526 20 W N 1.946 123.239 121.300 -0.012 0.000 2.363 20 W HA -0.107 4.553 4.660 0.000 0.000 0.296 20 W C -1.251 175.265 176.519 -0.004 0.000 1.212 20 W CA 0.720 58.060 57.345 -0.009 0.000 1.260 20 W CB -0.819 28.636 29.460 -0.009 0.000 1.131 20 W HN 0.029 nan 8.180 nan 0.000 0.530 21 P HA -0.209 nan 4.420 nan 0.000 0.217 21 P C 1.737 178.911 177.300 -0.209 0.000 1.148 21 P CA 1.893 64.900 63.100 -0.155 0.000 0.828 21 P CB -0.190 31.490 31.700 -0.034 0.000 0.783 22 V N -1.255 118.574 119.914 -0.143 0.000 2.331 22 V HA -0.143 3.977 4.120 0.000 0.000 0.242 22 V C 2.260 178.234 176.094 -0.200 0.000 1.034 22 V CA 1.512 63.732 62.300 -0.134 0.000 1.027 22 V CB -0.977 30.808 31.823 -0.062 0.000 0.667 22 V HN 0.052 nan 8.190 nan 0.000 0.457 23 M N 0.163 119.652 119.600 -0.185 0.000 2.374 23 M HA -0.004 4.476 4.480 0.000 0.000 0.264 23 M C 2.332 178.373 176.300 -0.431 0.000 1.067 23 M CA 1.514 56.714 55.300 -0.166 0.000 1.103 23 M CB -1.589 31.037 32.600 0.043 0.000 1.402 23 M HN 0.396 nan 8.290 nan 0.000 0.444 24 A N 0.830 123.058 122.820 -0.987 0.000 1.986 24 A HA -0.203 4.117 4.320 0.000 0.000 0.220 24 A C 1.806 179.074 177.584 -0.527 0.000 1.171 24 A CA 1.993 53.223 52.037 -1.345 0.000 0.640 24 A CB -0.682 17.398 19.000 -1.532 0.000 0.811 24 A HN 0.387 nan 8.150 nan 0.000 0.451 25 D N 0.006 120.199 120.400 -0.345 0.000 2.178 25 D HA -0.052 4.588 4.640 0.000 0.000 0.201 25 D C 2.166 178.402 176.300 -0.106 0.000 0.980 25 D CA 1.384 55.280 54.000 -0.174 0.000 0.842 25 D CB -0.380 40.346 40.800 -0.124 0.000 0.948 25 D HN 0.474 nan 8.370 nan 0.000 0.472 26 A N 0.995 123.752 122.820 -0.105 0.000 1.898 26 A HA -0.001 4.319 4.320 0.000 0.000 0.216 26 A C 2.327 179.907 177.584 -0.007 0.000 1.181 26 A CA 2.006 54.019 52.037 -0.040 0.000 0.620 26 A CB -0.685 18.303 19.000 -0.020 0.000 0.819 26 A HN 0.227 nan 8.150 nan 0.000 0.442 27 A N -0.084 122.734 122.820 -0.003 0.000 1.902 27 A HA 0.151 4.471 4.320 0.000 0.000 0.217 27 A C 2.493 180.106 177.584 0.047 0.000 1.181 27 A CA 2.105 54.184 52.037 0.071 0.000 0.623 27 A CB -0.986 18.130 19.000 0.193 0.000 0.818 27 A HN 1.028 nan 8.150 nan 0.000 0.443 28 A N -0.105 122.715 122.820 -0.001 0.000 1.877 28 A HA 0.156 4.476 4.320 0.000 0.000 0.216 28 A C 2.526 180.128 177.584 0.030 0.000 1.186 28 A CA 2.144 54.186 52.037 0.009 0.000 0.620 28 A CB -1.067 17.919 19.000 -0.024 0.000 0.822 28 A HN 1.061 nan 8.150 nan 0.000 0.443 29 A N -0.229 122.609 122.820 0.030 0.000 1.877 29 A HA -0.060 4.260 4.320 0.000 0.000 0.216 29 A C 2.181 179.841 177.584 0.125 0.000 1.186 29 A CA 1.551 53.628 52.037 0.066 0.000 0.620 29 A CB -0.664 18.354 19.000 0.031 0.000 0.822 29 A HN 0.475 nan 8.150 nan 0.000 0.443 30 L N -0.771 120.500 121.223 0.079 0.000 2.046 30 L HA -0.208 4.132 4.340 0.000 0.000 0.208 30 L C 3.070 180.007 176.870 0.112 0.000 1.077 30 L CA 1.125 56.019 54.840 0.089 0.000 0.747 30 L CB -0.540 41.551 42.059 0.054 0.000 0.896 30 L HN 0.435 nan 8.230 nan 0.000 0.432 31 A N -0.238 122.630 122.820 0.079 0.000 1.972 31 A HA -0.204 4.116 4.320 0.000 0.000 0.219 31 A C 2.137 179.740 177.584 0.032 0.000 1.169 31 A CA 1.482 53.554 52.037 0.058 0.000 0.635 31 A CB -0.405 18.624 19.000 0.049 0.000 0.810 31 A HN 0.465 nan 8.150 nan 0.000 0.446 32 E N -1.498 118.712 120.200 0.018 0.000 2.204 32 E HA -0.130 4.220 4.350 0.000 0.000 0.195 32 E C 0.528 176.973 176.600 -0.259 0.000 0.990 32 E CA 0.929 57.261 56.400 -0.113 0.000 0.821 32 E CB -0.162 29.448 29.700 -0.150 0.000 0.750 32 E HN 0.752 nan 8.360 nan 0.000 0.477 33 F N 0.472 120.389 119.950 -0.055 0.000 2.641 33 F HA 0.105 4.632 4.527 0.000 0.000 0.302 33 F C 0.015 175.798 175.800 -0.029 0.000 1.098 33 F CA -0.172 57.795 58.000 -0.055 0.000 1.318 33 F CB 0.588 39.531 39.000 -0.095 0.000 1.035 33 F HN -0.202 nan 8.300 nan 0.000 0.551 34 D N 1.080 121.538 120.400 0.096 0.000 2.772 34 D HA -0.178 4.462 4.640 0.000 0.000 0.233 34 D C -0.338 176.005 176.300 0.071 0.000 1.143 34 D CA 0.569 54.608 54.000 0.064 0.000 0.700 34 D CB -0.981 39.844 40.800 0.042 0.000 1.076 34 D HN 0.076 nan 8.370 nan 0.000 0.430 35 I N 0.793 121.414 120.570 0.084 0.000 2.312 35 I HA 0.210 4.380 4.170 0.000 0.000 0.291 35 I C -1.792 174.352 176.117 0.045 0.000 1.031 35 I CA -2.088 59.245 61.300 0.056 0.000 1.293 35 I CB 0.325 38.350 38.000 0.043 0.000 1.403 35 I HN -0.295 nan 8.210 nan 0.000 0.484 36 P HA 0.286 nan 4.420 nan 0.000 0.267 36 P C -0.607 176.715 177.300 0.036 0.000 1.205 36 P CA 0.002 63.122 63.100 0.033 0.000 0.765 36 P CB 0.821 32.535 31.700 0.023 0.000 0.828 37 A N 2.495 125.342 122.820 0.045 0.000 2.556 37 A HA 0.662 4.982 4.320 0.000 0.000 0.294 37 A C -0.856 176.765 177.584 0.061 0.000 1.091 37 A CA -0.651 51.419 52.037 0.055 0.000 0.704 37 A CB 1.480 20.520 19.000 0.066 0.000 1.300 37 A HN 0.582 nan 8.150 nan 0.000 0.406 38 E N -0.194 120.050 120.200 0.073 0.000 2.299 38 E HA 0.737 5.087 4.350 0.000 0.000 0.265 38 E C -0.779 175.870 176.600 0.081 0.000 0.911 38 E CA -0.948 55.495 56.400 0.072 0.000 0.789 38 E CB 2.059 31.809 29.700 0.084 0.000 1.246 38 E HN 1.106 nan 8.360 nan 0.000 0.427 39 V N -0.489 119.452 119.914 0.046 0.000 2.769 39 V HA 0.862 4.982 4.120 0.000 0.000 0.312 39 V C -0.746 175.326 176.094 -0.038 0.000 1.061 39 V CA -0.881 61.434 62.300 0.025 0.000 0.931 39 V CB 1.648 33.477 31.823 0.010 0.000 1.010 39 V HN 0.842 nan 8.190 nan 0.000 0.433 40 R N 2.146 122.603 120.500 -0.073 0.000 2.604 40 R HA 0.717 5.057 4.340 0.000 0.000 0.270 40 R C -1.910 174.309 176.300 -0.136 0.000 1.052 40 R CA -0.410 55.615 56.100 -0.126 0.000 0.902 40 R CB 2.406 32.586 30.300 -0.201 0.000 1.233 40 R HN 0.803 nan 8.270 nan 0.000 0.455 41 V N 4.460 124.303 119.914 -0.119 0.000 2.385 41 V HA 0.479 4.599 4.120 0.000 0.000 0.269 41 V C -0.620 175.406 176.094 -0.114 0.000 1.043 41 V CA -0.430 61.812 62.300 -0.098 0.000 0.906 41 V CB 1.346 33.126 31.823 -0.072 0.000 0.995 41 V HN 0.493 nan 8.190 nan 0.000 0.467 42 V N 4.172 124.007 119.914 -0.132 0.000 2.488 42 V HA 0.382 4.502 4.120 0.000 0.000 0.293 42 V C -0.120 175.917 176.094 -0.096 0.000 1.027 42 V CA -0.311 61.906 62.300 -0.138 0.000 0.862 42 V CB 2.058 33.720 31.823 -0.268 0.000 1.008 42 V HN 0.807 nan 8.190 nan 0.000 0.428 43 S N 3.408 119.074 115.700 -0.058 0.000 2.429 43 S HA 0.633 5.103 4.470 0.000 0.000 0.302 43 S C 1.217 175.783 174.600 -0.056 0.000 1.115 43 S CA 0.191 58.357 58.200 -0.057 0.000 1.095 43 S CB 1.693 64.880 63.200 -0.021 0.000 0.987 43 S HN 1.004 nan 8.310 nan 0.000 0.474 44 A N 4.070 126.811 122.820 -0.130 0.000 1.933 44 A HA -0.047 4.273 4.320 0.000 0.000 0.218 44 A C 1.554 179.104 177.584 -0.057 0.000 1.175 44 A CA 1.628 53.590 52.037 -0.124 0.000 0.628 44 A CB -0.858 18.008 19.000 -0.223 0.000 0.814 44 A HN 1.014 nan 8.150 nan 0.000 0.444 45 H N -1.958 117.132 119.070 0.033 0.000 2.451 45 H HA 0.164 4.720 4.556 0.000 0.000 0.294 45 H C 2.193 177.533 175.328 0.019 0.000 1.028 45 H CA 0.788 56.853 56.048 0.028 0.000 1.349 45 H CB 0.223 29.987 29.762 0.004 0.000 1.444 45 H HN 0.340 nan 8.280 nan 0.000 0.538 46 R N 0.272 120.844 120.500 0.121 0.000 2.265 46 R HA 0.056 4.396 4.340 0.000 0.000 0.194 46 R C 0.291 176.619 176.300 0.047 0.000 0.931 46 R CA 1.143 57.286 56.100 0.071 0.000 1.032 46 R CB 0.790 31.121 30.300 0.051 0.000 0.980 46 R HN 0.188 nan 8.270 nan 0.000 0.497 47 T N -2.125 112.453 114.554 0.041 0.000 3.658 47 T HA 0.253 4.603 4.350 0.000 0.000 0.245 47 T C -2.238 172.493 174.700 0.052 0.000 1.292 47 T CA -1.562 60.561 62.100 0.038 0.000 1.598 47 T CB 1.189 70.072 68.868 0.024 0.000 0.861 47 T HN -0.160 nan 8.240 nan 0.000 0.663 48 P HA -0.156 nan 4.420 nan 0.000 0.216 48 P C 1.373 178.737 177.300 0.106 0.000 1.150 48 P CA 1.305 64.450 63.100 0.075 0.000 0.837 48 P CB 0.430 32.164 31.700 0.057 0.000 0.786 49 E N 0.964 121.217 120.200 0.088 0.000 2.051 49 E HA -0.149 4.201 4.350 0.000 0.000 0.192 49 E C 2.116 178.812 176.600 0.160 0.000 0.991 49 E CA 1.694 58.168 56.400 0.123 0.000 0.799 49 E CB -1.233 28.515 29.700 0.080 0.000 0.748 49 E HN 0.101 nan 8.360 nan 0.000 0.449 50 A N 1.026 123.913 122.820 0.111 0.000 1.933 50 A HA -0.178 4.142 4.320 0.000 0.000 0.218 50 A C 2.385 180.051 177.584 0.137 0.000 1.175 50 A CA 1.912 54.012 52.037 0.106 0.000 0.628 50 A CB -0.759 18.280 19.000 0.065 0.000 0.814 50 A HN 0.531 nan 8.150 nan 0.000 0.444 51 M N -1.835 117.842 119.600 0.128 0.000 2.067 51 M HA -0.127 4.353 4.480 0.000 0.000 0.260 51 M C 2.072 178.499 176.300 0.212 0.000 1.069 51 M CA 2.239 57.622 55.300 0.139 0.000 1.117 51 M CB -0.314 32.344 32.600 0.097 0.000 1.334 51 M HN 0.408 nan 8.290 nan 0.000 0.407 52 F N 0.870 120.860 119.950 0.067 0.000 2.095 52 F HA -0.207 4.320 4.527 0.000 0.000 0.298 52 F C 2.354 178.191 175.800 0.061 0.000 1.104 52 F CA 2.114 60.148 58.000 0.057 0.000 1.232 52 F CB -0.667 38.356 39.000 0.038 0.000 0.987 52 F HN 0.179 nan 8.300 nan 0.000 0.475 53 S N -0.926 114.821 115.700 0.079 0.000 2.382 53 S HA -0.242 4.228 4.470 0.000 0.000 0.228 53 S C 1.793 176.368 174.600 -0.042 0.000 1.027 53 S CA 1.286 59.471 58.200 -0.026 0.000 0.991 53 S CB -0.797 62.441 63.200 0.063 0.000 0.823 53 S HN 0.620 nan 8.310 nan 0.000 0.469 54 Y N 2.160 122.427 120.300 -0.055 0.000 2.145 54 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 54 Y C 2.405 178.256 175.900 -0.082 0.000 1.145 54 Y CA 1.320 59.389 58.100 -0.051 0.000 1.148 54 Y CB -0.673 37.774 38.460 -0.021 0.000 0.981 54 Y HN 0.229 nan 8.280 nan 0.000 0.507 55 A N 0.548 123.384 122.820 0.028 0.000 1.873 55 A HA -0.150 4.170 4.320 0.000 0.000 0.215 55 A C 2.293 179.750 177.584 -0.212 0.000 1.186 55 A CA 1.519 53.518 52.037 -0.063 0.000 0.616 55 A CB -0.563 18.435 19.000 -0.003 0.000 0.823 55 A HN 0.384 nan 8.150 nan 0.000 0.442 56 R N -0.720 119.579 120.500 -0.336 0.000 2.096 56 R HA -0.122 4.218 4.340 0.000 0.000 0.235 56 R C 2.155 178.308 176.300 -0.244 0.000 1.127 56 R CA 1.396 57.283 56.100 -0.355 0.000 0.968 56 R CB -0.945 29.027 30.300 -0.546 0.000 0.861 56 R HN 0.538 nan 8.270 nan 0.000 0.440 57 G N -0.350 108.305 108.800 -0.243 0.000 2.880 57 G HA2 0.035 3.995 3.960 0.000 0.000 0.209 57 G HA3 0.035 3.995 3.960 0.000 0.000 0.209 57 G C 1.479 176.238 174.900 -0.235 0.000 1.157 57 G CA 0.511 45.487 45.100 -0.206 0.000 0.779 57 G HN 0.343 nan 8.290 nan 0.000 0.539 58 A N 1.586 124.227 122.820 -0.299 0.000 1.873 58 A HA 0.131 4.451 4.320 0.000 0.000 0.218 58 A C 2.808 180.282 177.584 -0.183 0.000 1.193 58 A CA 2.396 54.246 52.037 -0.311 0.000 0.629 58 A CB -0.894 17.925 19.000 -0.301 0.000 0.826 58 A HN 0.727 nan 8.150 nan 0.000 0.447 59 A N -0.359 122.378 122.820 -0.139 0.000 1.902 59 A HA 0.155 4.475 4.320 0.000 0.000 0.217 59 A C 2.511 180.044 177.584 -0.086 0.000 1.181 59 A CA 2.203 54.183 52.037 -0.095 0.000 0.623 59 A CB -1.065 17.888 19.000 -0.079 0.000 0.818 59 A HN 1.177 nan 8.150 nan 0.000 0.443 60 A N -0.328 122.436 122.820 -0.094 0.000 1.972 60 A HA -0.146 4.174 4.320 0.000 0.000 0.219 60 A C 2.148 179.688 177.584 -0.075 0.000 1.169 60 A CA 1.429 53.420 52.037 -0.077 0.000 0.635 60 A CB -0.405 18.548 19.000 -0.078 0.000 0.810 60 A HN 0.549 nan 8.150 nan 0.000 0.446 61 R N -1.572 118.870 120.500 -0.097 0.000 2.313 61 R HA 0.176 4.516 4.340 0.000 0.000 0.199 61 R C 1.247 177.506 176.300 -0.069 0.000 0.958 61 R CA 0.547 56.594 56.100 -0.088 0.000 1.047 61 R CB -0.064 30.162 30.300 -0.124 0.000 0.955 61 R HN 0.696 nan 8.270 nan 0.000 0.481 62 G N 0.785 109.545 108.800 -0.066 0.000 2.157 62 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 62 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 62 G C 0.104 174.975 174.900 -0.047 0.000 0.982 62 G CA -0.460 44.611 45.100 -0.049 0.000 0.650 62 G HN 0.129 nan 8.290 nan 0.000 0.527 63 L N 0.085 121.270 121.223 -0.064 0.000 2.439 63 L HA 0.385 4.725 4.340 0.000 0.000 0.269 63 L C 1.458 178.302 176.870 -0.043 0.000 1.179 63 L CA 0.144 54.953 54.840 -0.052 0.000 0.828 63 L CB 0.717 42.732 42.059 -0.073 0.000 1.106 63 L HN 0.271 nan 8.230 nan 0.000 0.467 64 E N 1.040 121.223 120.200 -0.028 0.000 2.434 64 E HA 0.180 4.530 4.350 0.000 0.000 0.207 64 E C -0.757 175.830 176.600 -0.021 0.000 0.929 64 E CA 0.129 56.513 56.400 -0.026 0.000 1.001 64 E CB 1.289 30.974 29.700 -0.025 0.000 1.016 64 E HN 0.350 nan 8.360 nan 0.000 0.502 65 V N 1.577 121.484 119.914 -0.012 0.000 2.932 65 V HA 0.393 4.513 4.120 0.000 0.000 0.307 65 V C -0.965 175.142 176.094 0.022 0.000 1.147 65 V CA -0.745 61.554 62.300 -0.002 0.000 0.951 65 V CB 2.444 34.260 31.823 -0.011 0.000 1.031 65 V HN 0.046 nan 8.190 nan 0.000 0.426 66 I N 4.185 124.777 120.570 0.036 0.000 2.465 66 I HA 0.528 4.698 4.170 0.000 0.000 0.291 66 I C -0.825 175.324 176.117 0.054 0.000 1.014 66 I CA -0.461 60.885 61.300 0.077 0.000 1.093 66 I CB 2.008 40.081 38.000 0.121 0.000 1.267 66 I HN 0.417 nan 8.210 nan 0.000 0.431 67 I N 5.627 126.229 120.570 0.053 0.000 2.339 67 I HA 0.578 4.748 4.170 0.000 0.000 0.290 67 I C 0.046 176.182 176.117 0.032 0.000 0.994 67 I CA -0.302 61.017 61.300 0.033 0.000 1.191 67 I CB 1.582 39.597 38.000 0.026 0.000 1.343 67 I HN 0.603 nan 8.210 nan 0.000 0.458 68 A N 4.888 127.721 122.820 0.021 0.000 2.343 68 A HA 0.832 5.152 4.320 0.000 0.000 0.308 68 A C -0.202 177.385 177.584 0.005 0.000 1.092 68 A CA -0.517 51.525 52.037 0.008 0.000 0.751 68 A CB 1.389 20.394 19.000 0.009 0.000 1.203 68 A HN 0.783 nan 8.150 nan 0.000 0.452 69 G N 0.332 109.134 108.800 0.002 0.000 2.416 69 G HA2 0.833 4.793 3.960 0.000 0.000 0.329 69 G HA3 0.833 4.793 3.960 0.000 0.000 0.329 69 G C -0.452 174.444 174.900 -0.006 0.000 1.173 69 G CA 0.038 45.140 45.100 0.003 0.000 0.929 69 G HN 1.841 nan 8.290 nan 0.000 0.475 70 A N 0.295 123.111 122.820 -0.006 0.000 2.608 70 A HA 0.947 5.267 4.320 0.000 0.000 0.292 70 A C -0.194 177.385 177.584 -0.008 0.000 1.066 70 A CA -0.057 51.970 52.037 -0.016 0.000 0.676 70 A CB 1.386 20.361 19.000 -0.041 0.000 1.277 70 A HN 1.802 nan 8.150 nan 0.000 0.413 71 G N -1.172 107.622 108.800 -0.010 0.000 2.630 71 G HA2 0.811 4.771 3.960 0.000 0.000 0.296 71 G HA3 0.811 4.771 3.960 0.000 0.000 0.296 71 G C 0.637 175.532 174.900 -0.008 0.000 1.285 71 G CA 0.274 45.371 45.100 -0.004 0.000 0.958 71 G HN 2.466 nan 8.290 nan 0.000 0.479 72 G N -0.089 108.708 108.800 -0.004 0.000 2.536 72 G HA2 0.220 4.180 3.960 0.000 0.000 0.280 72 G HA3 0.220 4.180 3.960 0.000 0.000 0.280 72 G C 0.871 175.763 174.900 -0.014 0.000 1.152 72 G CA 0.605 45.700 45.100 -0.008 0.000 0.970 72 G HN 2.152 nan 8.290 nan 0.000 0.549 73 A N 0.771 123.563 122.820 -0.046 0.000 2.797 73 A HA 0.692 5.012 4.320 0.000 0.000 0.296 73 A C 0.782 178.221 177.584 -0.241 0.000 1.580 73 A CA 1.443 53.421 52.037 -0.098 0.000 1.277 73 A CB -0.824 18.087 19.000 -0.149 0.000 1.101 73 A HN 2.333 nan 8.150 nan 0.000 0.562 74 A N 2.448 125.238 122.820 -0.050 0.000 2.391 74 A HA 0.510 4.830 4.320 0.000 0.000 0.316 74 A C 0.398 178.053 177.584 0.119 0.000 1.381 74 A CA -0.397 51.625 52.037 -0.025 0.000 0.998 74 A CB -0.383 18.626 19.000 0.015 0.000 1.147 74 A HN 0.923 nan 8.150 nan 0.000 0.545 75 H N 2.152 121.212 119.070 -0.018 0.000 2.740 75 H HA 0.038 4.594 4.556 0.000 0.000 0.265 75 H C 1.645 176.933 175.328 -0.068 0.000 0.978 75 H CA 0.013 56.047 56.048 -0.022 0.000 1.198 75 H CB 0.513 30.290 29.762 0.025 0.000 1.467 75 H HN 0.627 nan 8.280 nan 0.000 0.511 76 L N 2.532 123.751 121.223 -0.006 0.000 1.989 76 L HA -0.050 4.290 4.340 0.000 0.000 0.211 76 L C -0.983 175.898 176.870 0.018 0.000 1.071 76 L CA 1.800 56.624 54.840 -0.027 0.000 0.749 76 L CB -0.819 41.199 42.059 -0.068 0.000 0.890 76 L HN 0.056 nan 8.230 nan 0.000 0.431 77 P HA -0.093 nan 4.420 nan 0.000 0.215 77 P C 1.609 178.934 177.300 0.041 0.000 1.153 77 P CA 1.846 64.965 63.100 0.032 0.000 0.853 77 P CB -0.407 31.310 31.700 0.029 0.000 0.788 78 G N -0.906 107.923 108.800 0.048 0.000 2.408 78 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 78 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 78 G C 1.404 176.331 174.900 0.045 0.000 1.150 78 G CA 0.741 45.866 45.100 0.042 0.000 0.776 78 G HN 0.096 nan 8.290 nan 0.000 0.542 79 M N 0.448 120.082 119.600 0.056 0.000 2.254 79 M HA 0.079 4.559 4.480 0.000 0.000 0.265 79 M C 2.701 179.057 176.300 0.093 0.000 1.066 79 M CA 0.518 55.863 55.300 0.074 0.000 1.123 79 M CB -0.768 31.879 32.600 0.079 0.000 1.388 79 M HN 0.103 nan 8.290 nan 0.000 0.425 80 V N 0.583 120.544 119.914 0.079 0.000 2.307 80 V HA -0.200 3.920 4.120 0.000 0.000 0.245 80 V C 2.681 178.812 176.094 0.062 0.000 1.045 80 V CA 1.793 64.144 62.300 0.085 0.000 1.024 80 V CB -1.271 30.607 31.823 0.092 0.000 0.651 80 V HN 0.466 nan 8.190 nan 0.000 0.449 81 A N -0.009 122.841 122.820 0.050 0.000 1.972 81 A HA -0.107 4.213 4.320 0.000 0.000 0.219 81 A C 2.371 179.976 177.584 0.035 0.000 1.169 81 A CA 1.906 53.964 52.037 0.035 0.000 0.635 81 A CB -0.677 18.340 19.000 0.029 0.000 0.810 81 A HN 0.583 nan 8.150 nan 0.000 0.446 82 A N -0.763 122.087 122.820 0.050 0.000 2.019 82 A HA 0.264 4.584 4.320 0.000 0.000 0.219 82 A C 2.078 179.705 177.584 0.072 0.000 1.164 82 A CA 1.772 53.844 52.037 0.059 0.000 0.644 82 A CB -0.472 18.571 19.000 0.071 0.000 0.805 82 A HN 1.112 nan 8.150 nan 0.000 0.449 83 A N -2.138 120.722 122.820 0.066 0.000 2.390 83 A HA 0.463 4.783 4.320 0.000 0.000 0.232 83 A C 0.830 178.383 177.584 -0.052 0.000 1.233 83 A CA 0.864 52.919 52.037 0.029 0.000 0.907 83 A CB 0.033 19.044 19.000 0.018 0.000 0.967 83 A HN 0.352 nan 8.150 nan 0.000 0.512 84 T N -0.740 113.798 114.554 -0.027 0.000 2.906 84 T HA 0.521 4.871 4.350 0.000 0.000 0.295 84 T C -2.375 172.310 174.700 -0.025 0.000 1.061 84 T CA -1.337 60.736 62.100 -0.045 0.000 1.000 84 T CB 1.856 70.696 68.868 -0.047 0.000 1.103 84 T HN -0.017 nan 8.240 nan 0.000 0.486 85 P HA 0.240 nan 4.420 nan 0.000 0.245 85 P C 0.352 177.641 177.300 -0.019 0.000 1.206 85 P CA 0.026 63.114 63.100 -0.021 0.000 0.781 85 P CB 0.149 31.834 31.700 -0.024 0.000 0.994 86 L N 2.487 123.696 121.223 -0.024 0.000 2.467 86 L HA 0.211 4.551 4.340 0.000 0.000 0.270 86 L C -1.720 175.145 176.870 -0.009 0.000 1.205 86 L CA -1.985 52.843 54.840 -0.020 0.000 0.828 86 L CB -0.532 41.511 42.059 -0.025 0.000 1.101 86 L HN -0.098 nan 8.230 nan 0.000 0.479 87 P HA 0.094 nan 4.420 nan 0.000 0.271 87 P C -0.915 176.387 177.300 0.004 0.000 1.216 87 P CA -0.088 63.010 63.100 -0.004 0.000 0.771 87 P CB 1.073 32.767 31.700 -0.010 0.000 0.864 88 V N 5.346 125.266 119.914 0.010 0.000 2.448 88 V HA 0.364 4.484 4.120 0.000 0.000 0.295 88 V C 0.548 176.650 176.094 0.014 0.000 1.025 88 V CA -0.662 61.649 62.300 0.019 0.000 0.859 88 V CB 1.596 33.436 31.823 0.028 0.000 0.988 88 V HN 0.397 nan 8.190 nan 0.000 0.431 89 I N 3.771 124.349 120.570 0.013 0.000 2.336 89 I HA 0.580 4.750 4.170 0.000 0.000 0.292 89 I C 0.830 176.954 176.117 0.012 0.000 0.991 89 I CA -0.103 61.201 61.300 0.007 0.000 1.227 89 I CB 1.610 39.609 38.000 -0.001 0.000 1.366 89 I HN 0.724 nan 8.210 nan 0.000 0.466 90 G N 5.684 114.491 108.800 0.011 0.000 2.335 90 G HA2 0.553 4.513 3.960 0.000 0.000 0.316 90 G HA3 0.553 4.513 3.960 0.000 0.000 0.316 90 G C -0.799 174.107 174.900 0.009 0.000 1.129 90 G CA -0.320 44.788 45.100 0.013 0.000 0.899 90 G HN 0.350 nan 8.290 nan 0.000 0.448 91 V N 4.865 124.783 119.914 0.007 0.000 2.328 91 V HA 0.288 4.409 4.120 0.000 0.000 0.278 91 V C -2.093 174.003 176.094 0.004 0.000 1.021 91 V CA -1.701 60.600 62.300 0.002 0.000 0.838 91 V CB 1.807 33.629 31.823 -0.003 0.000 0.999 91 V HN 0.584 nan 8.190 nan 0.000 0.447 92 P HA 0.181 nan 4.420 nan 0.000 0.276 92 P C -0.495 176.806 177.300 0.002 0.000 1.253 92 P CA -0.001 63.103 63.100 0.007 0.000 0.766 92 P CB 0.759 32.464 31.700 0.009 0.000 0.845 93 V N 7.161 127.076 119.914 0.002 0.000 2.383 93 V HA 0.282 4.402 4.120 0.000 0.000 0.275 93 V C -1.811 174.284 176.094 0.001 0.000 1.036 93 V CA -1.931 60.368 62.300 -0.000 0.000 0.889 93 V CB 1.127 32.951 31.823 0.002 0.000 0.985 93 V HN 0.513 nan 8.190 nan 0.000 0.459 94 P HA 0.309 nan 4.420 nan 0.000 0.281 94 P C -0.512 176.789 177.300 0.002 0.000 1.252 94 P CA -0.028 63.073 63.100 0.001 0.000 0.778 94 P CB 1.349 33.049 31.700 -0.001 0.000 0.895 95 L N 2.228 123.453 121.223 0.003 0.000 2.902 95 L HA 0.452 4.792 4.340 0.000 0.000 0.229 95 L C 2.391 179.263 176.870 0.003 0.000 1.324 95 L CA -0.425 54.417 54.840 0.004 0.000 1.230 95 L CB -0.411 41.650 42.059 0.003 0.000 2.134 95 L HN 0.355 nan 8.230 nan 0.000 0.567 96 G N -0.387 108.415 108.800 0.003 0.000 2.443 96 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 96 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 96 G C 0.686 175.587 174.900 0.002 0.000 1.131 96 G CA 0.423 45.525 45.100 0.003 0.000 0.775 96 G HN 0.260 nan 8.290 nan 0.000 0.547 97 R N -1.134 119.368 120.500 0.002 0.000 2.744 97 R HA 0.614 4.954 4.340 0.000 0.000 0.279 97 R C 0.293 176.594 176.300 0.003 0.000 0.977 97 R CA -0.920 55.181 56.100 0.002 0.000 0.906 97 R CB 1.440 31.741 30.300 0.002 0.000 1.197 97 R HN 0.124 nan 8.270 nan 0.000 0.463 98 L N 0.278 121.503 121.223 0.003 0.000 4.892 98 L HA -0.296 4.044 4.340 0.000 0.000 0.403 98 L C -0.457 176.416 176.870 0.004 0.000 0.913 98 L CA 0.890 55.733 54.840 0.004 0.000 1.653 98 L CB -1.074 40.989 42.059 0.005 0.000 1.780 98 L HN 0.689 nan 8.230 nan 0.000 0.597 99 D N -0.206 120.196 120.400 0.003 0.000 2.837 99 D HA -0.145 4.495 4.640 0.000 0.000 0.230 99 D C 1.259 177.561 176.300 0.003 0.000 1.152 99 D CA 2.380 56.382 54.000 0.003 0.000 0.736 99 D CB -1.242 39.560 40.800 0.002 0.000 1.084 99 D HN 0.930 nan 8.370 nan 0.000 0.429 100 G N -1.240 107.562 108.800 0.004 0.000 2.162 100 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 100 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 100 G C 1.002 175.907 174.900 0.009 0.000 0.976 100 G CA 0.764 45.867 45.100 0.006 0.000 0.655 100 G HN 0.582 nan 8.290 nan 0.000 0.533 101 L N 1.500 122.729 121.223 0.009 0.000 2.046 101 L HA 0.068 4.408 4.340 0.000 0.000 0.208 101 L C 2.546 179.426 176.870 0.015 0.000 1.077 101 L CA 3.125 57.972 54.840 0.011 0.000 0.747 101 L CB -0.442 41.623 42.059 0.010 0.000 0.896 101 L HN 0.412 nan 8.230 nan 0.000 0.432 102 D N -1.450 118.959 120.400 0.015 0.000 2.117 102 D HA -0.168 4.472 4.640 0.000 0.000 0.197 102 D C 1.877 178.193 176.300 0.026 0.000 0.987 102 D CA 1.632 55.644 54.000 0.021 0.000 0.829 102 D CB -0.839 39.971 40.800 0.017 0.000 0.961 102 D HN 0.375 nan 8.370 nan 0.000 0.460 103 S N 0.378 116.089 115.700 0.019 0.000 2.359 103 S HA -0.126 4.344 4.470 0.000 0.000 0.224 103 S C 1.829 176.445 174.600 0.027 0.000 1.035 103 S CA 0.961 59.173 58.200 0.021 0.000 1.018 103 S CB -0.527 62.680 63.200 0.012 0.000 0.876 103 S HN 0.266 nan 8.310 nan 0.000 0.448 104 L N 1.961 123.197 121.223 0.021 0.000 1.994 104 L HA -0.009 4.331 4.340 0.000 0.000 0.208 104 L C 2.036 178.923 176.870 0.027 0.000 1.071 104 L CA 1.680 56.533 54.840 0.021 0.000 0.745 104 L CB -0.745 41.323 42.059 0.015 0.000 0.892 104 L HN 0.278 nan 8.230 nan 0.000 0.431 105 L N -1.136 120.104 121.223 0.029 0.000 2.083 105 L HA -0.176 4.164 4.340 0.000 0.000 0.209 105 L C 2.454 179.351 176.870 0.046 0.000 1.083 105 L CA 1.283 56.142 54.840 0.032 0.000 0.752 105 L CB -0.722 41.355 42.059 0.029 0.000 0.899 105 L HN 0.245 nan 8.230 nan 0.000 0.433 106 S N -0.027 115.710 115.700 0.062 0.000 2.399 106 S HA -0.104 4.366 4.470 0.000 0.000 0.231 106 S C 1.886 176.543 174.600 0.094 0.000 1.022 106 S CA 1.238 59.499 58.200 0.102 0.000 0.983 106 S CB -0.140 63.140 63.200 0.134 0.000 0.803 106 S HN 0.324 nan 8.310 nan 0.000 0.480 107 I N -0.382 120.227 120.570 0.064 0.000 2.556 107 I HA 0.029 4.200 4.170 0.000 0.000 0.251 107 I C 2.206 178.345 176.117 0.037 0.000 1.105 107 I CA 0.474 61.805 61.300 0.052 0.000 1.436 107 I CB -0.168 37.855 38.000 0.039 0.000 1.139 107 I HN 0.138 nan 8.210 nan 0.000 0.438 108 V N 0.566 120.498 119.914 0.030 0.000 2.591 108 V HA -0.093 4.027 4.120 0.000 0.000 0.249 108 V C 1.603 177.709 176.094 0.020 0.000 1.053 108 V CA 1.327 63.640 62.300 0.022 0.000 1.068 108 V CB -0.259 31.575 31.823 0.017 0.000 0.689 108 V HN 0.381 nan 8.190 nan 0.000 0.462 109 Q N 0.488 120.301 119.800 0.023 0.000 2.292 109 Q HA 0.192 4.532 4.340 0.000 0.000 0.247 109 Q C 0.095 176.104 176.000 0.014 0.000 0.911 109 Q CA -0.024 55.790 55.803 0.018 0.000 0.948 109 Q CB -0.118 28.632 28.738 0.019 0.000 1.093 109 Q HN 0.473 nan 8.270 nan 0.000 0.428 110 M N 1.783 121.391 119.600 0.014 0.000 2.284 110 M HA 0.105 4.585 4.480 0.000 0.000 0.351 110 M C -1.793 174.510 176.300 0.006 0.000 1.443 110 M CA -1.275 54.030 55.300 0.009 0.000 1.031 110 M CB -0.675 31.932 32.600 0.011 0.000 1.893 110 M HN -0.042 nan 8.290 nan 0.000 0.456 111 P HA 0.195 nan 4.420 nan 0.000 0.271 111 P C -0.721 176.581 177.300 0.003 0.000 1.244 111 P CA -0.422 62.679 63.100 0.002 0.000 0.793 111 P CB 0.367 32.066 31.700 -0.001 0.000 0.984 112 A N 0.711 123.533 122.820 0.003 0.000 2.546 112 A HA 0.412 4.732 4.320 0.000 0.000 0.243 112 A C 1.351 178.937 177.584 0.004 0.000 1.063 112 A CA 1.015 53.054 52.037 0.003 0.000 0.757 112 A CB -1.290 17.712 19.000 0.003 0.000 0.991 112 A HN 0.840 nan 8.150 nan 0.000 0.503 113 G N 0.641 109.444 108.800 0.004 0.000 2.699 113 G HA2 -0.047 3.913 3.960 0.000 0.000 0.198 113 G HA3 -0.047 3.913 3.960 0.000 0.000 0.198 113 G C -0.045 174.859 174.900 0.007 0.000 1.033 113 G CA 0.067 45.170 45.100 0.006 0.000 0.728 113 G HN 1.652 nan 8.290 nan 0.000 0.484 114 V N 3.643 123.561 119.914 0.008 0.000 2.398 114 V HA 0.556 4.676 4.120 0.000 0.000 0.282 114 V C -2.237 173.864 176.094 0.010 0.000 1.014 114 V CA -1.140 61.167 62.300 0.011 0.000 0.838 114 V CB 1.947 33.779 31.823 0.014 0.000 1.018 114 V HN 0.337 nan 8.190 nan 0.000 0.432 115 P HA 0.551 nan 4.420 nan 0.000 0.286 115 P C -1.064 176.242 177.300 0.011 0.000 1.261 115 P CA -0.462 62.644 63.100 0.009 0.000 0.821 115 P CB 2.466 34.170 31.700 0.006 0.000 1.013 116 V N 1.646 121.567 119.914 0.012 0.000 2.577 116 V HA 0.476 4.597 4.120 0.000 0.000 0.303 116 V C 0.207 176.307 176.094 0.010 0.000 1.042 116 V CA -0.979 61.329 62.300 0.014 0.000 0.872 116 V CB 1.689 33.524 31.823 0.019 0.000 0.998 116 V HN 0.754 nan 8.190 nan 0.000 0.423 117 A N 3.697 126.521 122.820 0.007 0.000 2.395 117 A HA 0.574 4.894 4.320 0.000 0.000 0.286 117 A C 0.460 178.047 177.584 0.005 0.000 1.193 117 A CA 0.088 52.127 52.037 0.003 0.000 0.852 117 A CB -0.275 18.724 19.000 -0.002 0.000 1.118 117 A HN 0.766 nan 8.150 nan 0.000 0.524 118 T N 2.713 117.271 114.554 0.006 0.000 2.829 118 T HA 0.528 4.878 4.350 0.000 0.000 0.282 118 T C 0.549 175.252 174.700 0.005 0.000 0.990 118 T CA -0.239 61.865 62.100 0.008 0.000 1.028 118 T CB 1.198 70.072 68.868 0.011 0.000 0.951 118 T HN 0.947 nan 8.240 nan 0.000 0.460 119 V N 0.479 120.395 119.914 0.003 0.000 3.345 119 V HA 0.835 4.955 4.120 0.000 0.000 0.308 119 V C 0.575 176.671 176.094 0.003 0.000 1.168 119 V CA -1.176 61.126 62.300 0.002 0.000 1.024 119 V CB 1.116 32.938 31.823 -0.001 0.000 1.211 119 V HN 0.954 nan 8.190 nan 0.000 0.461 120 S N 0.033 115.735 115.700 0.003 0.000 2.580 120 S HA 0.387 4.857 4.470 0.000 0.000 0.266 120 S C 0.135 174.736 174.600 0.001 0.000 1.354 120 S CA -0.480 57.722 58.200 0.003 0.000 1.008 120 S CB -0.259 62.943 63.200 0.004 0.000 0.898 120 S HN 0.681 nan 8.310 nan 0.000 0.555 121 I N 2.079 122.650 120.570 0.002 0.000 2.662 121 I HA 0.271 4.441 4.170 0.000 0.000 0.285 121 I C 1.615 177.729 176.117 -0.005 0.000 1.161 121 I CA 1.075 62.375 61.300 -0.000 0.000 1.415 121 I CB -0.554 37.447 38.000 0.001 0.000 1.385 121 I HN 1.110 nan 8.210 nan 0.000 0.552 122 G N 4.529 113.323 108.800 -0.009 0.000 2.168 122 G HA2 -0.243 3.717 3.960 0.000 0.000 0.263 122 G HA3 -0.243 3.717 3.960 0.000 0.000 0.263 122 G C 0.797 175.684 174.900 -0.022 0.000 0.977 122 G CA 0.126 45.215 45.100 -0.017 0.000 0.659 122 G HN 1.027 nan 8.290 nan 0.000 0.533 123 G N -0.106 108.685 108.800 -0.014 0.000 3.581 123 G HA2 0.598 4.558 3.960 0.000 0.000 0.255 123 G HA3 0.598 4.558 3.960 0.000 0.000 0.255 123 G C 1.254 176.143 174.900 -0.018 0.000 1.121 123 G CA 1.152 46.244 45.100 -0.012 0.000 1.739 123 G HN 1.271 nan 8.290 nan 0.000 0.646 124 A N 0.586 123.387 122.820 -0.032 0.000 1.933 124 A HA 0.102 4.422 4.320 0.000 0.000 0.218 124 A C 2.605 180.168 177.584 -0.036 0.000 1.175 124 A CA 1.887 53.900 52.037 -0.039 0.000 0.628 124 A CB -0.535 18.424 19.000 -0.070 0.000 0.814 124 A HN 0.555 nan 8.150 nan 0.000 0.444 125 G N 0.171 108.952 108.800 -0.032 0.000 2.446 125 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 125 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 125 G C 1.388 176.286 174.900 -0.002 0.000 1.168 125 G CA 1.203 46.295 45.100 -0.014 0.000 0.771 125 G HN 0.532 nan 8.290 nan 0.000 0.551 126 N N 1.037 119.739 118.700 0.003 0.000 2.244 126 N HA 0.005 4.745 4.740 0.000 0.000 0.183 126 N C 2.386 177.885 175.510 -0.018 0.000 1.016 126 N CA 1.077 54.129 53.050 0.003 0.000 0.866 126 N CB -0.402 38.092 38.487 0.012 0.000 0.980 126 N HN 0.323 nan 8.380 nan 0.000 0.430 127 A N 0.353 123.162 122.820 -0.019 0.000 1.902 127 A HA 0.005 4.325 4.320 0.000 0.000 0.217 127 A C 2.357 179.918 177.584 -0.038 0.000 1.181 127 A CA 1.832 53.855 52.037 -0.023 0.000 0.623 127 A CB -1.176 17.815 19.000 -0.014 0.000 0.818 127 A HN 0.336 nan 8.150 nan 0.000 0.443 128 G N -0.025 108.752 108.800 -0.037 0.000 2.421 128 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 128 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 128 G C 1.548 176.381 174.900 -0.112 0.000 1.171 128 G CA 1.075 46.145 45.100 -0.050 0.000 0.775 128 G HN 0.435 nan 8.290 nan 0.000 0.543 129 L N -0.310 120.842 121.223 -0.118 0.000 2.083 129 L HA -0.048 4.292 4.340 0.000 0.000 0.209 129 L C 2.709 179.457 176.870 -0.203 0.000 1.083 129 L CA 0.504 55.215 54.840 -0.215 0.000 0.752 129 L CB -0.444 41.538 42.059 -0.129 0.000 0.899 129 L HN 0.228 nan 8.230 nan 0.000 0.433 130 L N 0.296 121.449 121.223 -0.116 0.000 2.046 130 L HA -0.126 4.214 4.340 0.000 0.000 0.208 130 L C 2.665 179.470 176.870 -0.109 0.000 1.077 130 L CA 1.986 56.770 54.840 -0.093 0.000 0.747 130 L CB -0.735 41.292 42.059 -0.052 0.000 0.896 130 L HN 0.134 nan 8.230 nan 0.000 0.432 131 A N -1.084 121.674 122.820 -0.104 0.000 1.908 131 A HA -0.171 4.149 4.320 0.000 0.000 0.218 131 A C 2.282 179.777 177.584 -0.148 0.000 1.181 131 A CA 2.082 54.061 52.037 -0.097 0.000 0.627 131 A CB -1.163 17.796 19.000 -0.068 0.000 0.818 131 A HN 0.317 nan 8.150 nan 0.000 0.445 132 V N 0.049 119.817 119.914 -0.243 0.000 2.343 132 V HA -0.290 3.830 4.120 0.000 0.000 0.247 132 V C 2.646 178.554 176.094 -0.310 0.000 1.051 132 V CA 2.283 64.357 62.300 -0.376 0.000 1.036 132 V CB -0.815 30.525 31.823 -0.805 0.000 0.654 132 V HN 0.538 nan 8.190 nan 0.000 0.451 133 R N -0.715 119.629 120.500 -0.261 0.000 2.105 133 R HA -0.153 4.187 4.340 0.000 0.000 0.239 133 R C 2.316 178.550 176.300 -0.110 0.000 1.135 133 R CA 1.734 57.735 56.100 -0.165 0.000 0.967 133 R CB -0.391 29.839 30.300 -0.117 0.000 0.861 133 R HN 0.458 nan 8.270 nan 0.000 0.442 134 M N 0.344 119.885 119.600 -0.098 0.000 2.159 134 M HA -0.153 4.327 4.480 0.000 0.000 0.263 134 M C 2.135 178.396 176.300 -0.065 0.000 1.063 134 M CA 1.572 56.832 55.300 -0.067 0.000 1.110 134 M CB -0.165 32.401 32.600 -0.056 0.000 1.374 134 M HN 0.132 nan 8.290 nan 0.000 0.411 135 L N -0.994 120.180 121.223 -0.082 0.000 2.217 135 L HA -0.036 4.304 4.340 0.000 0.000 0.211 135 L C 2.459 179.292 176.870 -0.062 0.000 1.107 135 L CA 0.889 55.688 54.840 -0.067 0.000 0.783 135 L CB -0.808 41.206 42.059 -0.074 0.000 0.919 135 L HN 0.388 nan 8.230 nan 0.000 0.442 136 G N -0.927 107.824 108.800 -0.082 0.000 2.683 136 G HA2 -0.007 3.953 3.960 0.000 0.000 0.213 136 G HA3 -0.007 3.953 3.960 0.000 0.000 0.213 136 G C 1.773 176.650 174.900 -0.039 0.000 1.142 136 G CA 0.548 45.610 45.100 -0.063 0.000 0.793 136 G HN 0.368 nan 8.290 nan 0.000 0.534 137 A N 1.050 123.845 122.820 -0.041 0.000 1.958 137 A HA 0.133 4.453 4.320 0.000 0.000 0.221 137 A C 2.544 180.118 177.584 -0.017 0.000 1.178 137 A CA 2.577 54.598 52.037 -0.027 0.000 0.642 137 A CB -0.399 18.585 19.000 -0.027 0.000 0.816 137 A HN 0.824 nan 8.150 nan 0.000 0.453 138 A N -1.817 120.993 122.820 -0.017 0.000 2.167 138 A HA 0.185 4.505 4.320 0.000 0.000 0.208 138 A C 0.966 178.546 177.584 -0.007 0.000 1.198 138 A CA 0.094 52.124 52.037 -0.011 0.000 0.863 138 A CB -0.076 18.917 19.000 -0.011 0.000 0.904 138 A HN 0.445 nan 8.150 nan 0.000 0.484 139 N N 0.999 119.693 118.700 -0.009 0.000 2.415 139 N HA 0.175 4.915 4.740 0.000 0.000 0.246 139 N C -2.133 173.379 175.510 0.004 0.000 1.078 139 N CA -1.516 51.532 53.050 -0.003 0.000 0.942 139 N CB 1.399 39.883 38.487 -0.005 0.000 1.140 139 N HN -0.062 nan 8.380 nan 0.000 0.501 140 P HA -0.146 nan 4.420 nan 0.000 0.215 140 P C 0.834 178.148 177.300 0.022 0.000 1.157 140 P CA 1.574 64.682 63.100 0.013 0.000 0.874 140 P CB 0.431 32.138 31.700 0.012 0.000 0.790 141 Q N -0.902 118.912 119.800 0.024 0.000 2.050 141 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 141 Q C 2.129 178.159 176.000 0.050 0.000 0.980 141 Q CA 1.099 56.923 55.803 0.034 0.000 0.840 141 Q CB -1.412 27.345 28.738 0.032 0.000 0.898 141 Q HN 0.137 nan 8.270 nan 0.000 0.424 142 L N 0.597 121.846 121.223 0.043 0.000 2.083 142 L HA -0.108 4.232 4.340 0.000 0.000 0.209 142 L C 2.240 179.139 176.870 0.048 0.000 1.083 142 L CA 1.784 56.656 54.840 0.054 0.000 0.752 142 L CB -0.365 41.703 42.059 0.015 0.000 0.899 142 L HN 0.072 nan 8.230 nan 0.000 0.433 143 R N -0.851 119.665 120.500 0.026 0.000 2.096 143 R HA -0.116 4.224 4.340 0.000 0.000 0.235 143 R C 2.186 178.521 176.300 0.058 0.000 1.127 143 R CA 1.260 57.375 56.100 0.025 0.000 0.968 143 R CB -0.307 30.001 30.300 0.013 0.000 0.861 143 R HN 0.514 nan 8.270 nan 0.000 0.440 144 A N 0.649 123.506 122.820 0.062 0.000 1.930 144 A HA -0.136 4.184 4.320 0.000 0.000 0.217 144 A C 2.056 179.706 177.584 0.110 0.000 1.175 144 A CA 1.157 53.237 52.037 0.072 0.000 0.627 144 A CB -0.354 18.679 19.000 0.054 0.000 0.815 144 A HN 0.292 nan 8.150 nan 0.000 0.443 145 R N -0.581 120.003 120.500 0.140 0.000 2.096 145 R HA -0.057 4.283 4.340 0.000 0.000 0.235 145 R C 1.958 178.469 176.300 0.352 0.000 1.127 145 R CA 1.554 57.785 56.100 0.218 0.000 0.968 145 R CB -0.479 29.983 30.300 0.269 0.000 0.861 145 R HN 0.587 nan 8.270 nan 0.000 0.440 146 I N 0.104 120.852 120.570 0.297 0.000 2.179 146 I HA -0.269 3.901 4.170 0.000 0.000 0.242 146 I C 2.280 178.573 176.117 0.294 0.000 1.088 146 I CA 1.168 62.641 61.300 0.288 0.000 1.357 146 I CB -0.315 37.720 38.000 0.058 0.000 1.051 146 I HN -0.036 nan 8.210 nan 0.000 0.409 147 V N 1.159 121.180 119.914 0.179 0.000 2.332 147 V HA -0.334 3.786 4.120 0.000 0.000 0.248 147 V C 2.731 178.910 176.094 0.142 0.000 1.055 147 V CA 2.091 64.474 62.300 0.137 0.000 1.038 147 V CB -1.083 30.790 31.823 0.085 0.000 0.651 147 V HN 0.521 nan 8.190 nan 0.000 0.450 148 A N -0.504 122.407 122.820 0.151 0.000 1.933 148 A HA -0.251 4.069 4.320 0.000 0.000 0.218 148 A C 2.111 179.777 177.584 0.136 0.000 1.175 148 A CA 2.051 54.156 52.037 0.114 0.000 0.628 148 A CB -0.719 18.339 19.000 0.096 0.000 0.814 148 A HN 0.566 nan 8.150 nan 0.000 0.444 149 F N 0.753 120.751 119.950 0.079 0.000 2.134 149 F HA -0.215 4.312 4.527 0.000 0.000 0.299 149 F C 2.419 178.263 175.800 0.074 0.000 1.097 149 F CA 2.274 60.323 58.000 0.082 0.000 1.264 149 F CB -0.382 38.764 39.000 0.243 0.000 1.001 149 F HN 0.316 nan 8.300 nan 0.000 0.479 150 Q N -0.068 119.803 119.800 0.118 0.000 2.079 150 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 150 Q C 1.805 177.750 176.000 -0.092 0.000 0.974 150 Q CA 1.633 57.421 55.803 -0.024 0.000 0.840 150 Q CB -0.293 28.505 28.738 0.100 0.000 0.898 150 Q HN 0.407 nan 8.270 nan 0.000 0.430 151 D N 0.301 120.679 120.400 -0.036 0.000 2.144 151 D HA -0.120 4.520 4.640 0.000 0.000 0.199 151 D C 1.816 178.065 176.300 -0.085 0.000 0.984 151 D CA 0.980 54.955 54.000 -0.042 0.000 0.834 151 D CB -0.092 40.702 40.800 -0.009 0.000 0.955 151 D HN 0.159 nan 8.370 nan 0.000 0.465 152 R N 0.108 120.534 120.500 -0.122 0.000 2.096 152 R HA -0.024 4.316 4.340 0.000 0.000 0.235 152 R C 2.498 178.676 176.300 -0.203 0.000 1.127 152 R CA 0.505 56.515 56.100 -0.150 0.000 0.968 152 R CB -0.338 29.870 30.300 -0.153 0.000 0.861 152 R HN 0.249 nan 8.270 nan 0.000 0.440 153 L N 0.083 121.117 121.223 -0.316 0.000 2.046 153 L HA -0.175 4.165 4.340 0.000 0.000 0.208 153 L C 2.657 179.438 176.870 -0.148 0.000 1.077 153 L CA 1.314 55.988 54.840 -0.276 0.000 0.747 153 L CB -0.616 41.238 42.059 -0.342 0.000 0.896 153 L HN 0.254 nan 8.230 nan 0.000 0.432 154 A N -0.286 122.464 122.820 -0.117 0.000 1.933 154 A HA -0.223 4.097 4.320 0.000 0.000 0.218 154 A C 1.854 179.402 177.584 -0.060 0.000 1.175 154 A CA 1.927 53.922 52.037 -0.070 0.000 0.628 154 A CB -0.434 18.535 19.000 -0.051 0.000 0.814 154 A HN 0.360 nan 8.150 nan 0.000 0.444 155 D N -0.605 119.755 120.400 -0.067 0.000 2.144 155 D HA -0.103 4.537 4.640 0.000 0.000 0.200 155 D C 2.100 178.369 176.300 -0.051 0.000 0.978 155 D CA 1.428 55.397 54.000 -0.052 0.000 0.833 155 D CB -0.510 40.260 40.800 -0.050 0.000 0.961 155 D HN 0.315 nan 8.370 nan 0.000 0.470 156 V N 0.239 120.114 119.914 -0.066 0.000 2.358 156 V HA -0.202 3.918 4.120 0.000 0.000 0.246 156 V C 2.174 178.241 176.094 -0.044 0.000 1.047 156 V CA 1.426 63.693 62.300 -0.056 0.000 1.035 156 V CB -0.457 31.326 31.823 -0.066 0.000 0.658 156 V HN 0.027 nan 8.190 nan 0.000 0.452 157 V N 1.194 121.079 119.914 -0.047 0.000 2.287 157 V HA -0.250 3.870 4.120 0.000 0.000 0.248 157 V C 3.086 179.164 176.094 -0.028 0.000 1.053 157 V CA 2.436 64.715 62.300 -0.035 0.000 1.027 157 V CB -1.582 30.220 31.823 -0.035 0.000 0.646 157 V HN 0.721 nan 8.190 nan 0.000 0.447 158 A N -0.150 122.653 122.820 -0.029 0.000 1.908 158 A HA -0.162 4.158 4.320 0.000 0.000 0.218 158 A C 2.412 179.984 177.584 -0.020 0.000 1.181 158 A CA 2.314 54.337 52.037 -0.023 0.000 0.627 158 A CB -0.772 18.215 19.000 -0.022 0.000 0.818 158 A HN 0.599 nan 8.150 nan 0.000 0.445 159 A N -0.479 122.327 122.820 -0.023 0.000 1.873 159 A HA -0.099 4.221 4.320 0.000 0.000 0.215 159 A C 2.074 179.647 177.584 -0.018 0.000 1.186 159 A CA 1.672 53.697 52.037 -0.020 0.000 0.616 159 A CB -0.317 18.670 19.000 -0.022 0.000 0.823 159 A HN 0.343 nan 8.150 nan 0.000 0.442 160 K N 0.150 120.538 120.400 -0.020 0.000 2.097 160 K HA -0.165 4.155 4.320 0.000 0.000 0.206 160 K C 1.620 178.211 176.600 -0.014 0.000 1.049 160 K CA 1.624 57.901 56.287 -0.017 0.000 0.933 160 K CB -0.609 31.880 32.500 -0.018 0.000 0.717 160 K HN 0.661 nan 8.250 nan 0.000 0.442 161 D N 0.807 121.199 120.400 -0.015 0.000 2.097 161 D HA -0.129 4.511 4.640 0.000 0.000 0.195 161 D C 1.758 178.051 176.300 -0.011 0.000 0.989 161 D CA 1.656 55.649 54.000 -0.012 0.000 0.827 161 D CB 0.024 40.816 40.800 -0.013 0.000 0.966 161 D HN 0.124 nan 8.370 nan 0.000 0.456 162 A N 0.354 123.167 122.820 -0.011 0.000 1.902 162 A HA -0.225 4.095 4.320 0.000 0.000 0.217 162 A C 2.203 179.782 177.584 -0.009 0.000 1.181 162 A CA 1.939 53.970 52.037 -0.010 0.000 0.623 162 A CB -0.928 18.066 19.000 -0.010 0.000 0.818 162 A HN 0.501 nan 8.150 nan 0.000 0.443 163 E N -0.562 119.633 120.200 -0.010 0.000 2.051 163 E HA -0.214 4.136 4.350 0.000 0.000 0.192 163 E C 1.920 178.515 176.600 -0.008 0.000 0.991 163 E CA 1.436 57.830 56.400 -0.009 0.000 0.799 163 E CB -0.237 29.457 29.700 -0.010 0.000 0.748 163 E HN 0.418 nan 8.360 nan 0.000 0.449 164 L N 1.380 122.598 121.223 -0.008 0.000 2.046 164 L HA -0.213 4.127 4.340 0.000 0.000 0.208 164 L C 2.276 179.142 176.870 -0.006 0.000 1.077 164 L CA 1.835 56.670 54.840 -0.007 0.000 0.747 164 L CB -0.473 41.582 42.059 -0.007 0.000 0.896 164 L HN 0.191 nan 8.230 nan 0.000 0.432 165 Q N -0.906 118.890 119.800 -0.006 0.000 2.084 165 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 165 Q C 2.313 178.310 176.000 -0.005 0.000 0.978 165 Q CA 1.731 57.531 55.803 -0.006 0.000 0.844 165 Q CB -0.181 28.554 28.738 -0.006 0.000 0.898 165 Q HN 0.533 nan 8.270 nan 0.000 0.426 166 R N 0.156 120.652 120.500 -0.006 0.000 2.096 166 R HA -0.136 4.204 4.340 0.000 0.000 0.235 166 R C 2.326 178.623 176.300 -0.005 0.000 1.127 166 R CA 0.912 57.009 56.100 -0.005 0.000 0.968 166 R CB -0.404 29.893 30.300 -0.005 0.000 0.861 166 R HN 0.181 nan 8.270 nan 0.000 0.440 167 L N 0.967 122.187 121.223 -0.005 0.000 1.994 167 L HA -0.099 4.241 4.340 0.000 0.000 0.208 167 L C 2.268 179.136 176.870 -0.004 0.000 1.071 167 L CA 2.086 56.924 54.840 -0.004 0.000 0.745 167 L CB -0.808 41.249 42.059 -0.005 0.000 0.892 167 L HN 0.113 nan 8.230 nan 0.000 0.431 168 A N -0.540 122.278 122.820 -0.004 0.000 1.933 168 A HA -0.062 4.258 4.320 0.000 0.000 0.218 168 A C 2.328 179.910 177.584 -0.003 0.000 1.175 168 A CA 1.530 53.565 52.037 -0.004 0.000 0.628 168 A CB -1.594 17.404 19.000 -0.004 0.000 0.814 168 A HN 0.569 nan 8.150 nan 0.000 0.444 169 G N -0.217 108.581 108.800 -0.004 0.000 2.421 169 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 169 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 169 G C 1.645 176.543 174.900 -0.003 0.000 1.171 169 G CA 1.228 46.326 45.100 -0.003 0.000 0.775 169 G HN 0.594 nan 8.290 nan 0.000 0.543 170 K N -0.398 120.000 120.400 -0.003 0.000 2.063 170 K HA -0.066 4.255 4.320 0.000 0.000 0.208 170 K C 2.479 179.077 176.600 -0.003 0.000 1.048 170 K CA 0.914 57.200 56.287 -0.003 0.000 0.928 170 K CB -0.233 32.265 32.500 -0.003 0.000 0.713 170 K HN 0.203 nan 8.250 nan 0.000 0.442 171 L N 1.106 122.328 121.223 -0.003 0.000 1.989 171 L HA -0.197 4.143 4.340 0.000 0.000 0.211 171 L C 2.428 179.296 176.870 -0.002 0.000 1.071 171 L CA 2.013 56.852 54.840 -0.002 0.000 0.749 171 L CB -1.064 40.993 42.059 -0.003 0.000 0.890 171 L HN 0.242 nan 8.230 nan 0.000 0.431 172 T N -0.616 113.937 114.554 -0.002 0.000 2.788 172 T HA -0.092 4.258 4.350 0.000 0.000 0.268 172 T C 1.167 175.866 174.700 -0.002 0.000 1.044 172 T CA 0.851 62.950 62.100 -0.002 0.000 1.139 172 T CB -0.158 68.709 68.868 -0.002 0.000 0.867 172 T HN 0.244 nan 8.240 nan 0.000 0.454 173 R N 0.000 120.499 120.500 -0.002 0.000 2.786 173 R HA 0.000 4.340 4.340 0.000 0.000 0.208 173 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 173 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 173 R HN 0.000 nan 8.270 nan 0.000 0.535