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 3b9c_1_B DATA FIRST_RESID 3 DATA SEQUENCE PFCGHIKGGM RPGKKVLVMG IVDLNPESFA ISLTCGDSED PPADVAIELK DATA SEQUENCE AVFTDRQLLR NSCISGERGE EQSAIPYFPF IPDQPFRVEI LCEYPRFRVF DATA SEQUENCE VDGHQLFDFY HRIQTLSAID TIKINGDLQI TKLG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.369 177.300 0.115 0.000 1.155 3 P CA 0.000 63.147 63.100 0.078 0.000 0.800 3 P CB 0.000 31.726 31.700 0.043 0.000 0.726 4 F N 1.400 121.355 119.950 0.009 0.000 2.412 4 F HA 0.551 5.088 4.527 0.017 0.000 0.348 4 F C -0.463 175.343 175.800 0.010 0.000 1.102 4 F CA -0.192 57.812 58.000 0.007 0.000 1.196 4 F CB 0.552 39.553 39.000 0.001 0.000 1.144 4 F HN 0.405 nan 8.300 nan 0.000 0.541 5 C N 4.600 123.374 119.300 -0.876 0.000 2.379 5 C HA 0.824 5.294 4.460 0.017 0.000 0.323 5 C C 0.440 174.712 174.990 -1.196 0.000 1.262 5 C CA -0.747 57.806 59.018 -0.775 0.000 1.581 5 C CB 0.567 28.103 27.740 -0.340 0.000 2.221 5 C HN 1.070 nan 8.230 nan 0.000 0.497 6 G N 0.965 109.352 108.800 -0.688 0.000 2.513 6 G HA2 0.474 4.444 3.960 0.017 0.000 0.317 6 G HA3 0.474 4.444 3.960 0.017 0.000 0.317 6 G C -1.125 173.745 174.900 -0.050 0.000 1.277 6 G CA -0.123 44.818 45.100 -0.265 0.000 0.955 6 G HN 0.874 nan 8.290 nan 0.000 0.484 7 H N 1.816 120.849 119.070 -0.062 0.000 2.652 7 H HA 0.245 4.812 4.556 0.018 0.000 0.349 7 H C -0.340 174.994 175.328 0.009 0.000 1.099 7 H CA 0.300 56.332 56.048 -0.026 0.000 1.417 7 H CB 1.115 30.864 29.762 -0.020 0.000 1.457 7 H HN 0.200 nan 8.280 nan 0.000 0.568 8 I N 4.501 124.779 120.570 -0.488 0.000 2.388 8 I HA 0.108 4.289 4.170 0.017 0.000 0.281 8 I C 0.489 176.402 176.117 -0.339 0.000 1.046 8 I CA -0.628 60.512 61.300 -0.267 0.000 1.187 8 I CB 0.942 38.843 38.000 -0.163 0.000 1.351 8 I HN 0.537 nan 8.210 nan 0.000 0.472 9 K N 4.434 124.800 120.400 -0.058 0.000 2.453 9 K HA 0.378 4.709 4.320 0.017 0.000 0.280 9 K C 1.219 177.842 176.600 0.037 0.000 1.045 9 K CA 0.511 56.858 56.287 0.099 0.000 1.059 9 K CB -0.328 32.256 32.500 0.139 0.000 0.901 9 K HN 1.077 nan 8.250 nan 0.000 0.475 10 G N 1.095 109.931 108.800 0.060 0.000 2.176 10 G HA2 0.149 4.119 3.960 0.017 0.000 0.253 10 G HA3 0.149 4.119 3.960 0.017 0.000 0.253 10 G C 1.453 176.359 174.900 0.010 0.000 0.979 10 G CA 0.883 46.007 45.100 0.039 0.000 0.641 10 G HN 2.635 nan 8.290 nan 0.000 0.530 11 G N -0.546 108.234 108.800 -0.034 0.000 2.645 11 G HA2 0.044 4.015 3.960 0.017 0.000 0.246 11 G HA3 0.044 4.015 3.960 0.017 0.000 0.246 11 G C 0.094 175.000 174.900 0.010 0.000 1.322 11 G CA 0.365 45.447 45.100 -0.030 0.000 0.898 11 G HN 1.050 nan 8.290 nan 0.000 0.573 12 M N 0.828 120.450 119.600 0.037 0.000 2.342 12 M HA 0.636 5.126 4.480 0.017 0.000 0.332 12 M C 0.801 177.120 176.300 0.033 0.000 1.166 12 M CA -0.116 55.227 55.300 0.072 0.000 1.086 12 M CB 1.398 34.091 32.600 0.155 0.000 1.541 12 M HN 0.952 nan 8.290 nan 0.000 0.462 13 R N 0.483 121.008 120.500 0.041 0.000 2.716 13 R HA 0.690 5.041 4.340 0.017 0.000 0.271 13 R C -3.156 173.172 176.300 0.046 0.000 1.028 13 R CA -1.781 54.335 56.100 0.027 0.000 0.883 13 R CB 0.121 30.441 30.300 0.033 0.000 1.250 13 R HN 0.228 nan 8.270 nan 0.000 0.465 14 P HA 0.049 nan 4.420 nan 0.000 0.262 14 P C 0.524 177.866 177.300 0.069 0.000 1.182 14 P CA 1.803 64.955 63.100 0.086 0.000 0.761 14 P CB 0.754 32.533 31.700 0.132 0.000 0.795 15 G N 2.038 110.881 108.800 0.072 0.000 2.241 15 G HA2 -0.269 3.701 3.960 0.017 0.000 0.244 15 G HA3 -0.269 3.701 3.960 0.017 0.000 0.244 15 G C 0.297 175.232 174.900 0.059 0.000 0.998 15 G CA -0.083 45.052 45.100 0.058 0.000 0.621 15 G HN 0.644 nan 8.290 nan 0.000 0.519 16 K N 1.082 121.525 120.400 0.072 0.000 2.322 16 K HA 0.502 4.832 4.320 0.017 0.000 0.283 16 K C 0.049 176.708 176.600 0.099 0.000 1.042 16 K CA -0.201 56.131 56.287 0.074 0.000 0.958 16 K CB 0.376 32.922 32.500 0.076 0.000 0.984 16 K HN 0.196 nan 8.250 nan 0.000 0.473 17 K N 2.939 123.383 120.400 0.073 0.000 2.221 17 K HA 0.311 4.641 4.320 0.017 0.000 0.258 17 K C -1.357 175.284 176.600 0.068 0.000 0.944 17 K CA -0.827 55.506 56.287 0.076 0.000 0.823 17 K CB 1.666 34.184 32.500 0.031 0.000 1.113 17 K HN 0.295 nan 8.250 nan 0.000 0.431 18 V N 5.186 125.147 119.914 0.079 0.000 2.398 18 V HA 0.337 4.467 4.120 0.017 0.000 0.286 18 V C -0.703 175.425 176.094 0.057 0.000 1.026 18 V CA -0.926 61.410 62.300 0.059 0.000 0.868 18 V CB 1.236 33.089 31.823 0.049 0.000 0.982 18 V HN 0.583 nan 8.190 nan 0.000 0.443 19 L N 7.012 128.261 121.223 0.044 0.000 2.313 19 L HA 0.754 5.104 4.340 0.017 0.000 0.283 19 L C -0.643 176.252 176.870 0.042 0.000 1.013 19 L CA 0.064 54.928 54.840 0.041 0.000 0.816 19 L CB 1.736 43.803 42.059 0.013 0.000 1.236 19 L HN 0.431 nan 8.230 nan 0.000 0.419 20 V N 6.473 126.429 119.914 0.070 0.000 2.443 20 V HA 0.527 4.657 4.120 0.017 0.000 0.293 20 V C -0.085 176.027 176.094 0.029 0.000 1.021 20 V CA -0.425 61.915 62.300 0.066 0.000 0.848 20 V CB 1.440 33.351 31.823 0.147 0.000 0.998 20 V HN 0.822 nan 8.190 nan 0.000 0.424 21 M N 3.369 122.879 119.600 -0.149 0.000 2.528 21 M HA 0.904 5.395 4.480 0.017 0.000 0.321 21 M C 0.403 176.325 176.300 -0.630 0.000 1.153 21 M CA -0.266 54.801 55.300 -0.389 0.000 0.951 21 M CB 2.485 34.937 32.600 -0.246 0.000 1.705 21 M HN 0.809 nan 8.290 nan 0.000 0.451 22 G N 1.565 109.664 108.800 -1.168 0.000 2.554 22 G HA2 0.752 4.722 3.960 0.017 0.000 0.306 22 G HA3 0.752 4.722 3.960 0.017 0.000 0.306 22 G C -2.012 172.416 174.900 -0.786 0.000 1.320 22 G CA -0.744 43.799 45.100 -0.928 0.000 0.800 22 G HN 0.653 nan 8.290 nan 0.000 0.481 23 I N 0.509 120.888 120.570 -0.320 0.000 2.499 23 I HA 0.379 4.560 4.170 0.017 0.000 0.288 23 I C -0.067 176.099 176.117 0.082 0.000 1.048 23 I CA -1.081 60.182 61.300 -0.062 0.000 1.062 23 I CB 2.169 40.133 38.000 -0.060 0.000 1.238 23 I HN 0.211 nan 8.210 nan 0.000 0.426 24 V N 4.452 124.501 119.914 0.225 0.000 2.740 24 V HA 0.027 4.157 4.120 0.017 0.000 0.303 24 V C 0.277 176.398 176.094 0.045 0.000 1.054 24 V CA -0.143 62.256 62.300 0.165 0.000 1.106 24 V CB 0.402 32.384 31.823 0.264 0.000 0.957 24 V HN 0.617 nan 8.190 nan 0.000 0.486 25 D N 1.977 122.370 120.400 -0.013 0.000 2.362 25 D HA 0.043 4.694 4.640 0.017 0.000 0.238 25 D C 0.904 177.169 176.300 -0.059 0.000 1.212 25 D CA -0.252 53.726 54.000 -0.037 0.000 0.902 25 D CB 0.653 41.427 40.800 -0.043 0.000 1.180 25 D HN 0.405 nan 8.370 nan 0.000 0.445 26 L N 1.271 122.471 121.223 -0.038 0.000 2.083 26 L HA -0.072 4.278 4.340 0.017 0.000 0.209 26 L C 0.466 177.304 176.870 -0.053 0.000 1.083 26 L CA 1.618 56.440 54.840 -0.030 0.000 0.752 26 L CB -0.044 42.006 42.059 -0.014 0.000 0.899 26 L HN 0.274 nan 8.230 nan 0.000 0.433 27 N N 0.782 119.441 118.700 -0.068 0.000 2.813 27 N HA 0.314 5.064 4.740 0.017 0.000 0.282 27 N C -2.504 172.935 175.510 -0.118 0.000 1.748 27 N CA -0.871 52.134 53.050 -0.075 0.000 0.860 27 N CB 0.546 39.010 38.487 -0.037 0.000 1.204 27 N HN 0.262 nan 8.380 nan 0.000 0.490 28 P HA 0.217 nan 4.420 nan 0.000 0.278 28 P C 0.503 177.693 177.300 -0.183 0.000 1.238 28 P CA -0.141 62.761 63.100 -0.331 0.000 0.794 28 P CB 2.291 33.469 31.700 -0.869 0.000 0.955 29 E N 1.356 121.542 120.200 -0.023 0.000 2.110 29 E HA 0.051 4.412 4.350 0.017 0.000 0.193 29 E C -0.024 176.709 176.600 0.222 0.000 0.950 29 E CA 0.454 56.905 56.400 0.084 0.000 0.840 29 E CB 0.426 30.156 29.700 0.049 0.000 0.809 29 E HN 0.612 nan 8.360 nan 0.000 0.465 30 S N -0.833 114.986 115.700 0.199 0.000 2.567 30 S HA 0.517 4.997 4.470 0.017 0.000 0.270 30 S C -0.875 173.839 174.600 0.190 0.000 1.152 30 S CA -1.025 57.280 58.200 0.175 0.000 0.835 30 S CB 1.061 64.297 63.200 0.059 0.000 1.115 30 S HN 0.255 nan 8.310 nan 0.000 0.459 31 F N -0.840 119.185 119.950 0.126 0.000 2.643 31 F HA 1.013 5.550 4.527 0.016 0.000 0.314 31 F C -0.698 175.089 175.800 -0.022 0.000 1.096 31 F CA -1.096 56.918 58.000 0.024 0.000 0.953 31 F CB 1.216 40.205 39.000 -0.019 0.000 1.345 31 F HN 0.972 nan 8.300 nan 0.000 0.468 32 A N 2.069 125.071 122.820 0.303 0.000 2.414 32 A HA 0.850 5.181 4.320 0.017 0.000 0.306 32 A C -1.475 176.218 177.584 0.182 0.000 1.054 32 A CA -0.803 51.337 52.037 0.172 0.000 0.724 32 A CB 1.328 20.371 19.000 0.071 0.000 1.267 32 A HN 0.787 nan 8.150 nan 0.000 0.418 33 I N 1.683 122.333 120.570 0.133 0.000 2.447 33 I HA 0.434 4.615 4.170 0.017 0.000 0.287 33 I C -0.269 175.855 176.117 0.012 0.000 1.023 33 I CA -0.176 61.176 61.300 0.087 0.000 1.083 33 I CB 2.231 40.295 38.000 0.106 0.000 1.245 33 I HN 0.541 nan 8.210 nan 0.000 0.434 34 S N 6.610 122.304 115.700 -0.009 0.000 2.542 34 S HA 0.686 5.167 4.470 0.017 0.000 0.293 34 S C -0.603 173.948 174.600 -0.082 0.000 1.089 34 S CA -0.724 57.437 58.200 -0.065 0.000 0.961 34 S CB 2.091 65.265 63.200 -0.044 0.000 1.062 34 S HN 0.354 nan 8.310 nan 0.000 0.483 35 L N 2.808 123.945 121.223 -0.144 0.000 2.313 35 L HA 0.689 5.040 4.340 0.017 0.000 0.283 35 L C 0.325 177.156 176.870 -0.065 0.000 1.013 35 L CA -0.438 54.328 54.840 -0.124 0.000 0.816 35 L CB 1.663 43.590 42.059 -0.221 0.000 1.236 35 L HN 0.829 nan 8.230 nan 0.000 0.419 36 T N -1.371 113.163 114.554 -0.034 0.000 2.887 36 T HA 0.452 4.813 4.350 0.017 0.000 0.292 36 T C -0.626 174.076 174.700 0.002 0.000 1.087 36 T CA -0.673 61.421 62.100 -0.009 0.000 1.009 36 T CB 1.718 70.577 68.868 -0.014 0.000 1.203 36 T HN 0.502 nan 8.240 nan 0.000 0.518 37 C N 2.353 121.662 119.300 0.015 0.000 2.146 37 C HA 0.873 5.344 4.460 0.017 0.000 0.338 37 C C 1.383 176.385 174.990 0.021 0.000 1.074 37 C CA 0.365 59.395 59.018 0.021 0.000 1.527 37 C CB -1.226 26.531 27.740 0.029 0.000 1.915 37 C HN 1.491 nan 8.230 nan 0.000 0.453 38 G N 4.151 112.966 108.800 0.025 0.000 2.829 38 G HA2 -0.109 3.862 3.960 0.017 0.000 0.628 38 G HA3 -0.109 3.862 3.960 0.017 0.000 0.628 38 G C -0.053 174.856 174.900 0.016 0.000 1.412 38 G CA 0.199 45.321 45.100 0.037 0.000 0.864 38 G HN 0.725 nan 8.290 nan 0.000 0.544 39 D N -1.077 119.330 120.400 0.011 0.000 2.440 39 D HA 0.313 4.964 4.640 0.017 0.000 0.216 39 D C 0.992 177.283 176.300 -0.016 0.000 1.150 39 D CA 0.550 54.542 54.000 -0.014 0.000 0.832 39 D CB 0.264 41.045 40.800 -0.030 0.000 0.992 39 D HN 0.636 nan 8.370 nan 0.000 0.502 40 S N 0.240 115.937 115.700 -0.005 0.000 2.546 40 S HA -0.020 4.460 4.470 0.017 0.000 0.290 40 S C 0.984 175.580 174.600 -0.005 0.000 1.290 40 S CA 0.054 58.251 58.200 -0.004 0.000 1.069 40 S CB 0.691 63.892 63.200 0.002 0.000 0.846 40 S HN 0.132 nan 8.310 nan 0.000 0.495 41 E N 2.264 122.460 120.200 -0.006 0.000 2.399 41 E HA 0.133 4.493 4.350 0.017 0.000 0.205 41 E C -0.545 176.055 176.600 0.000 0.000 0.906 41 E CA 0.282 56.679 56.400 -0.003 0.000 0.998 41 E CB 0.346 30.043 29.700 -0.005 0.000 1.002 41 E HN 0.593 nan 8.360 nan 0.000 0.501 42 D N 1.777 122.177 120.400 0.000 0.000 2.443 42 D HA 0.255 4.906 4.640 0.017 0.000 0.281 42 D C -2.296 174.005 176.300 0.002 0.000 1.210 42 D CA -0.950 53.051 54.000 0.002 0.000 0.875 42 D CB 1.568 42.369 40.800 0.001 0.000 1.125 42 D HN 0.035 nan 8.370 nan 0.000 0.503 43 P HA 0.543 nan 4.420 nan 0.000 0.302 43 P C -3.026 174.278 177.300 0.005 0.000 1.364 43 P CA -1.816 61.287 63.100 0.005 0.000 1.045 43 P CB 1.992 33.695 31.700 0.006 0.000 1.368 44 P HA 0.117 nan 4.420 nan 0.000 0.267 44 P C -0.067 177.237 177.300 0.007 0.000 1.205 44 P CA 0.077 63.180 63.100 0.005 0.000 0.765 44 P CB 0.324 32.027 31.700 0.006 0.000 0.828 45 A N 3.841 126.664 122.820 0.005 0.000 2.547 45 A HA -0.001 4.329 4.320 0.017 0.000 0.233 45 A C 0.354 177.946 177.584 0.014 0.000 1.067 45 A CA 0.061 52.103 52.037 0.009 0.000 0.763 45 A CB -0.487 18.517 19.000 0.006 0.000 1.007 45 A HN 0.520 nan 8.150 nan 0.000 0.506 46 D N 0.336 120.748 120.400 0.020 0.000 2.525 46 D HA 0.261 4.911 4.640 0.017 0.000 0.235 46 D C -0.250 176.068 176.300 0.030 0.000 1.137 46 D CA 0.598 54.616 54.000 0.030 0.000 0.868 46 D CB 0.613 41.435 40.800 0.037 0.000 1.180 46 D HN 0.153 nan 8.370 nan 0.000 0.465 47 V N 2.624 122.559 119.914 0.035 0.000 2.347 47 V HA 0.343 4.473 4.120 0.017 0.000 0.280 47 V C 1.151 177.280 176.094 0.060 0.000 1.021 47 V CA -0.471 61.843 62.300 0.024 0.000 0.847 47 V CB 1.260 33.085 31.823 0.003 0.000 0.990 47 V HN 0.696 nan 8.190 nan 0.000 0.444 48 A N 5.246 128.108 122.820 0.071 0.000 1.897 48 A HA 0.270 4.601 4.320 0.017 0.000 0.215 48 A C 0.797 178.465 177.584 0.142 0.000 1.181 48 A CA 1.195 53.343 52.037 0.184 0.000 0.620 48 A CB 0.128 19.287 19.000 0.263 0.000 0.821 48 A HN 0.689 nan 8.150 nan 0.000 0.443 49 I N -0.758 119.733 120.570 -0.131 0.000 2.649 49 I HA 0.312 4.492 4.170 0.017 0.000 0.289 49 I C -1.633 174.291 176.117 -0.323 0.000 1.222 49 I CA -0.544 60.488 61.300 -0.447 0.000 1.046 49 I CB 1.921 39.504 38.000 -0.695 0.000 1.272 49 I HN 0.283 nan 8.210 nan 0.000 0.425 50 E N 7.595 127.614 120.200 -0.302 0.000 2.158 50 E HA 0.375 4.736 4.350 0.017 0.000 0.271 50 E C -1.979 174.504 176.600 -0.194 0.000 0.911 50 E CA -0.841 55.452 56.400 -0.180 0.000 0.767 50 E CB 2.077 31.714 29.700 -0.105 0.000 1.120 50 E HN 0.555 nan 8.360 nan 0.000 0.405 51 L N 4.828 125.987 121.223 -0.107 0.000 2.287 51 L HA 0.447 4.798 4.340 0.017 0.000 0.287 51 L C -1.118 175.728 176.870 -0.041 0.000 1.022 51 L CA -0.225 54.580 54.840 -0.058 0.000 0.814 51 L CB 1.118 43.228 42.059 0.086 0.000 1.217 51 L HN 0.498 nan 8.230 nan 0.000 0.420 52 K N 4.737 125.081 120.400 -0.092 0.000 2.450 52 K HA 0.809 5.140 4.320 0.017 0.000 0.257 52 K C -1.192 175.294 176.600 -0.190 0.000 0.953 52 K CA -0.529 55.688 56.287 -0.116 0.000 0.844 52 K CB 1.411 33.860 32.500 -0.085 0.000 1.103 52 K HN 0.795 nan 8.250 nan 0.000 0.429 53 A N 3.791 126.369 122.820 -0.403 0.000 2.274 53 A HA 0.491 4.821 4.320 0.017 0.000 0.309 53 A C -0.799 176.565 177.584 -0.368 0.000 1.226 53 A CA -0.631 51.131 52.037 -0.458 0.000 0.853 53 A CB 0.839 19.218 19.000 -1.035 0.000 1.146 53 A HN 0.461 nan 8.150 nan 0.000 0.518 54 V N 3.364 123.145 119.914 -0.222 0.000 2.409 54 V HA 0.297 4.428 4.120 0.017 0.000 0.291 54 V C 0.167 176.038 176.094 -0.371 0.000 1.020 54 V CA -0.106 62.086 62.300 -0.180 0.000 0.848 54 V CB 0.879 32.623 31.823 -0.132 0.000 0.990 54 V HN 0.914 nan 8.190 nan 0.000 0.430 55 F N 1.583 121.432 119.950 -0.168 0.000 2.335 55 F HA -0.047 4.491 4.527 0.018 0.000 0.296 55 F C 2.521 178.162 175.800 -0.266 0.000 1.091 55 F CA 1.520 59.382 58.000 -0.231 0.000 1.399 55 F CB -0.169 38.819 39.000 -0.020 0.000 1.067 55 F HN 0.595 nan 8.300 nan 0.000 0.520 56 T N -0.081 114.461 114.554 -0.021 0.000 2.684 56 T HA -0.191 4.170 4.350 0.017 0.000 0.267 56 T C 1.241 175.868 174.700 -0.122 0.000 1.036 56 T CA 2.096 64.168 62.100 -0.046 0.000 1.148 56 T CB -0.344 68.510 68.868 -0.023 0.000 0.863 56 T HN 0.349 nan 8.240 nan 0.000 0.436 57 D N -0.838 119.452 120.400 -0.183 0.000 2.479 57 D HA 0.157 4.807 4.640 0.017 0.000 0.218 57 D C 0.126 176.237 176.300 -0.315 0.000 1.177 57 D CA -0.385 53.498 54.000 -0.195 0.000 0.830 57 D CB -0.552 40.173 40.800 -0.126 0.000 1.014 57 D HN 0.401 nan 8.370 nan 0.000 0.503 58 R N 0.296 120.434 120.500 -0.604 0.000 3.152 58 R HA -0.142 4.208 4.340 0.017 0.000 0.252 58 R C -0.813 175.158 176.300 -0.548 0.000 0.930 58 R CA 0.493 55.887 56.100 -1.176 0.000 0.642 58 R CB -1.673 28.096 30.300 -0.885 0.000 1.205 58 R HN 0.301 nan 8.270 nan 0.000 0.452 59 Q N 0.881 120.479 119.800 -0.336 0.000 2.309 59 Q HA 0.474 4.824 4.340 0.017 0.000 0.264 59 Q C -0.099 175.942 176.000 0.068 0.000 1.008 59 Q CA -0.695 55.069 55.803 -0.064 0.000 0.853 59 Q CB 1.934 30.607 28.738 -0.109 0.000 1.314 59 Q HN 0.307 nan 8.270 nan 0.000 0.448 60 L N 3.608 124.843 121.223 0.019 0.000 2.313 60 L HA 0.456 4.806 4.340 0.017 0.000 0.273 60 L C -0.456 176.300 176.870 -0.191 0.000 1.028 60 L CA -0.336 54.460 54.840 -0.074 0.000 0.871 60 L CB 0.567 42.571 42.059 -0.091 0.000 1.242 60 L HN 0.296 nan 8.230 nan 0.000 0.434 61 L N 3.616 124.741 121.223 -0.164 0.000 2.289 61 L HA 0.527 4.877 4.340 0.017 0.000 0.285 61 L C -0.219 176.530 176.870 -0.202 0.000 1.049 61 L CA -0.643 54.099 54.840 -0.163 0.000 0.804 61 L CB 1.343 43.339 42.059 -0.105 0.000 1.195 61 L HN 0.529 nan 8.230 nan 0.000 0.428 62 R N 2.426 122.802 120.500 -0.205 0.000 2.599 62 R HA 0.599 4.949 4.340 0.017 0.000 0.295 62 R C -0.778 175.510 176.300 -0.019 0.000 0.963 62 R CA -0.662 55.312 56.100 -0.211 0.000 0.883 62 R CB 1.594 31.718 30.300 -0.293 0.000 1.171 62 R HN 0.489 nan 8.270 nan 0.000 0.450 63 N N -0.716 117.936 118.700 -0.081 0.000 3.106 63 N HA 0.461 5.211 4.740 0.017 0.000 0.253 63 N C -1.612 173.932 175.510 0.056 0.000 1.506 63 N CA -0.472 52.637 53.050 0.098 0.000 0.876 63 N CB 1.969 40.489 38.487 0.055 0.000 1.452 63 N HN 0.591 nan 8.380 nan 0.000 0.542 64 S N -1.095 114.714 115.700 0.181 0.000 2.667 64 S HA 0.748 5.229 4.470 0.017 0.000 0.292 64 S C -1.158 173.498 174.600 0.094 0.000 1.126 64 S CA -0.673 57.618 58.200 0.151 0.000 0.881 64 S CB 1.540 64.913 63.200 0.288 0.000 1.132 64 S HN 0.640 nan 8.310 nan 0.000 0.492 65 C N 1.641 120.985 119.300 0.074 0.000 2.505 65 C HA 0.719 5.189 4.460 0.017 0.000 0.342 65 C C -1.385 173.637 174.990 0.054 0.000 1.121 65 C CA -0.530 58.520 59.018 0.053 0.000 1.306 65 C CB -0.928 26.831 27.740 0.032 0.000 1.897 65 C HN 0.845 nan 8.230 nan 0.000 0.446 66 I N 5.358 125.958 120.570 0.051 0.000 2.439 66 I HA 0.314 4.494 4.170 0.017 0.000 0.285 66 I C 0.747 176.884 176.117 0.033 0.000 1.021 66 I CA -0.016 61.311 61.300 0.045 0.000 1.091 66 I CB 1.837 39.869 38.000 0.053 0.000 1.242 66 I HN 0.751 nan 8.210 nan 0.000 0.439 67 S N 4.573 120.290 115.700 0.028 0.000 3.614 67 S HA -0.210 4.271 4.470 0.017 0.000 0.360 67 S C 1.249 175.861 174.600 0.019 0.000 1.023 67 S CA 0.962 59.175 58.200 0.021 0.000 1.114 67 S CB -1.100 62.111 63.200 0.019 0.000 0.907 67 S HN 1.368 nan 8.310 nan 0.000 0.470 68 G N -0.087 108.725 108.800 0.020 0.000 2.205 68 G HA2 -0.290 3.680 3.960 0.017 0.000 0.261 68 G HA3 -0.290 3.680 3.960 0.017 0.000 0.261 68 G C -0.340 174.571 174.900 0.019 0.000 0.980 68 G CA 0.456 45.567 45.100 0.017 0.000 0.632 68 G HN 0.675 nan 8.290 nan 0.000 0.533 69 E N 1.142 121.356 120.200 0.023 0.000 2.081 69 E HA 0.382 4.742 4.350 0.017 0.000 0.281 69 E C 0.521 177.140 176.600 0.032 0.000 0.986 69 E CA -0.654 55.761 56.400 0.024 0.000 0.796 69 E CB 0.745 30.459 29.700 0.023 0.000 1.085 69 E HN 0.349 nan 8.360 nan 0.000 0.398 70 R N 1.790 122.308 120.500 0.030 0.000 2.491 70 R HA 0.171 4.521 4.340 0.017 0.000 0.283 70 R C 0.755 177.081 176.300 0.044 0.000 1.072 70 R CA -0.114 56.009 56.100 0.038 0.000 1.048 70 R CB 0.762 31.079 30.300 0.027 0.000 0.983 70 R HN 0.551 nan 8.270 nan 0.000 0.450 71 G N 1.177 110.016 108.800 0.065 0.000 2.666 71 G HA2 -0.021 3.950 3.960 0.017 0.000 0.207 71 G HA3 -0.021 3.950 3.960 0.017 0.000 0.207 71 G C -0.685 174.248 174.900 0.056 0.000 1.481 71 G CA -0.407 44.732 45.100 0.064 0.000 1.071 71 G HN 0.595 nan 8.290 nan 0.000 0.572 72 E N 0.503 120.735 120.200 0.053 0.000 2.223 72 E HA 0.115 4.475 4.350 0.017 0.000 0.282 72 E C -0.226 176.410 176.600 0.061 0.000 1.046 72 E CA -0.109 56.313 56.400 0.036 0.000 0.857 72 E CB 0.504 30.210 29.700 0.010 0.000 1.055 72 E HN 0.401 nan 8.360 nan 0.000 0.409 73 E N 4.173 124.396 120.200 0.039 0.000 2.366 73 E HA -0.021 4.339 4.350 0.017 0.000 0.266 73 E C -0.754 175.859 176.600 0.021 0.000 1.015 73 E CA 0.147 56.567 56.400 0.033 0.000 0.906 73 E CB 0.656 30.358 29.700 0.003 0.000 0.979 73 E HN 0.470 nan 8.360 nan 0.000 0.443 74 Q N 2.133 121.951 119.800 0.031 0.000 2.309 74 Q HA 0.278 4.628 4.340 0.017 0.000 0.264 74 Q C -0.059 175.891 176.000 -0.083 0.000 1.008 74 Q CA -0.400 55.399 55.803 -0.006 0.000 0.853 74 Q CB 2.001 30.767 28.738 0.046 0.000 1.314 74 Q HN 0.697 nan 8.270 nan 0.000 0.448 75 S N -0.972 114.675 115.700 -0.090 0.000 2.684 75 S HA 0.262 4.743 4.470 0.017 0.000 0.268 75 S C 0.534 175.073 174.600 -0.103 0.000 1.075 75 S CA -0.097 58.035 58.200 -0.112 0.000 1.184 75 S CB 0.478 63.632 63.200 -0.075 0.000 1.129 75 S HN 0.633 nan 8.310 nan 0.000 0.630 76 A N 2.734 125.509 122.820 -0.075 0.000 2.548 76 A HA 0.542 4.872 4.320 0.017 0.000 0.247 76 A C 0.212 177.766 177.584 -0.050 0.000 1.067 76 A CA -0.027 51.983 52.037 -0.045 0.000 0.757 76 A CB -0.762 18.229 19.000 -0.016 0.000 0.996 76 A HN 1.025 nan 8.150 nan 0.000 0.504 77 I N 0.486 121.031 120.570 -0.042 0.000 2.802 77 I HA 0.572 4.752 4.170 0.017 0.000 0.298 77 I C -1.849 174.233 176.117 -0.058 0.000 1.176 77 I CA -2.034 59.227 61.300 -0.064 0.000 1.025 77 I CB 2.116 40.071 38.000 -0.076 0.000 1.243 77 I HN 0.403 nan 8.210 nan 0.000 0.424 78 P HA 0.082 nan 4.420 nan 0.000 0.224 78 P C -0.605 176.754 177.300 0.098 0.000 1.157 78 P CA 1.267 64.348 63.100 -0.031 0.000 0.799 78 P CB 0.027 31.691 31.700 -0.059 0.000 0.809 79 Y N -3.961 116.339 120.300 0.001 0.000 2.851 79 Y HA 0.518 5.077 4.550 0.014 0.000 0.359 79 Y C -1.754 174.168 175.900 0.037 0.000 1.231 79 Y CA -2.065 56.044 58.100 0.015 0.000 1.106 79 Y CB -0.126 38.324 38.460 -0.016 0.000 1.409 79 Y HN -0.229 nan 8.280 nan 0.000 0.454 80 F N 5.080 125.091 119.950 0.102 0.000 2.405 80 F HA 0.633 5.171 4.527 0.019 0.000 0.355 80 F C -1.900 173.948 175.800 0.080 0.000 1.121 80 F CA -2.572 55.413 58.000 -0.025 0.000 1.112 80 F CB 1.897 40.867 39.000 -0.050 0.000 1.126 80 F HN 0.396 nan 8.300 nan 0.000 0.481 81 P HA 0.065 nan 4.420 nan 0.000 0.252 81 P C -0.441 176.521 177.300 -0.564 0.000 1.218 81 P CA 0.511 63.355 63.100 -0.426 0.000 0.807 81 P CB 0.163 31.481 31.700 -0.637 0.000 1.072 82 F N 0.701 120.321 119.950 -0.549 0.000 2.397 82 F HA 0.450 4.989 4.527 0.019 0.000 0.331 82 F C 0.897 176.885 175.800 0.313 0.000 1.090 82 F CA -0.991 56.946 58.000 -0.106 0.000 1.065 82 F CB 0.830 39.724 39.000 -0.175 0.000 1.184 82 F HN -0.340 nan 8.300 nan 0.000 0.499 83 I N 3.211 124.146 120.570 0.609 0.000 2.512 83 I HA 0.319 4.499 4.170 0.017 0.000 0.287 83 I C -2.562 173.780 176.117 0.375 0.000 1.069 83 I CA -2.301 59.281 61.300 0.470 0.000 1.056 83 I CB 2.127 40.303 38.000 0.293 0.000 1.229 83 I HN 0.281 nan 8.210 nan 0.000 0.429 84 P HA -0.035 nan 4.420 nan 0.000 0.263 84 P C 0.018 177.374 177.300 0.095 0.000 1.175 84 P CA 0.639 63.784 63.100 0.074 0.000 0.761 84 P CB 0.327 32.039 31.700 0.020 0.000 0.794 85 D N 0.241 120.680 120.400 0.065 0.000 3.076 85 D HA -0.159 4.492 4.640 0.017 0.000 0.218 85 D C -0.467 175.886 176.300 0.088 0.000 1.156 85 D CA 1.317 55.352 54.000 0.059 0.000 0.921 85 D CB -0.795 40.028 40.800 0.040 0.000 1.113 85 D HN 0.341 nan 8.370 nan 0.000 0.418 86 Q N -0.118 119.770 119.800 0.148 0.000 2.345 86 Q HA 0.498 4.848 4.340 0.017 0.000 0.268 86 Q C -2.363 173.754 176.000 0.194 0.000 1.054 86 Q CA -1.634 54.264 55.803 0.159 0.000 0.835 86 Q CB 1.905 30.756 28.738 0.188 0.000 1.339 86 Q HN 0.156 nan 8.270 nan 0.000 0.447 87 P HA 0.210 nan 4.420 nan 0.000 0.271 87 P C -0.911 176.499 177.300 0.182 0.000 1.218 87 P CA -0.034 63.091 63.100 0.043 0.000 0.780 87 P CB 0.323 32.011 31.700 -0.020 0.000 0.901 88 F N -0.600 119.419 119.950 0.116 0.000 2.613 88 F HA 0.722 5.259 4.527 0.016 0.000 0.314 88 F C -0.674 175.201 175.800 0.125 0.000 1.075 88 F CA -1.666 56.446 58.000 0.187 0.000 0.945 88 F CB 1.901 41.142 39.000 0.402 0.000 1.310 88 F HN 0.193 nan 8.300 nan 0.000 0.467 89 R N 2.652 123.379 120.500 0.378 0.000 2.388 89 R HA 0.703 5.054 4.340 0.017 0.000 0.314 89 R C -2.246 174.278 176.300 0.373 0.000 0.959 89 R CA -0.598 55.650 56.100 0.247 0.000 0.851 89 R CB 1.731 32.096 30.300 0.109 0.000 1.168 89 R HN 0.776 nan 8.270 nan 0.000 0.472 90 V N 4.386 124.549 119.914 0.415 0.000 2.427 90 V HA 0.317 4.448 4.120 0.017 0.000 0.286 90 V C -0.365 175.848 176.094 0.199 0.000 1.034 90 V CA -0.534 61.961 62.300 0.325 0.000 0.893 90 V CB 1.697 33.742 31.823 0.370 0.000 0.982 90 V HN 0.785 nan 8.190 nan 0.000 0.452 91 E N 5.065 125.377 120.200 0.186 0.000 2.185 91 E HA 0.504 4.864 4.350 0.017 0.000 0.261 91 E C -1.107 175.617 176.600 0.206 0.000 0.879 91 E CA -0.424 56.072 56.400 0.160 0.000 0.756 91 E CB 2.216 31.967 29.700 0.085 0.000 1.152 91 E HN 0.565 nan 8.360 nan 0.000 0.416 92 I N 4.166 124.817 120.570 0.134 0.000 2.291 92 I HA 0.140 4.320 4.170 0.017 0.000 0.290 92 I C -0.596 175.647 176.117 0.209 0.000 1.050 92 I CA -0.766 60.606 61.300 0.120 0.000 1.245 92 I CB 0.419 38.418 38.000 -0.002 0.000 1.405 92 I HN 0.287 nan 8.210 nan 0.000 0.478 93 L N 7.977 129.368 121.223 0.280 0.000 2.265 93 L HA 0.346 4.697 4.340 0.017 0.000 0.288 93 L C -0.253 176.796 176.870 0.298 0.000 1.058 93 L CA 0.016 55.019 54.840 0.271 0.000 0.809 93 L CB 1.030 43.284 42.059 0.325 0.000 1.179 93 L HN 0.707 nan 8.230 nan 0.000 0.429 94 C N 6.302 125.767 119.300 0.276 0.000 2.394 94 C HA 0.491 4.961 4.460 0.017 0.000 0.362 94 C C 0.287 175.326 174.990 0.082 0.000 1.268 94 C CA -0.371 58.752 59.018 0.174 0.000 1.828 94 C CB -0.884 26.968 27.740 0.186 0.000 2.442 94 C HN 0.943 nan 8.230 nan 0.000 0.549 95 E N 2.743 122.955 120.200 0.019 0.000 2.316 95 E HA 0.178 4.538 4.350 0.017 0.000 0.258 95 E C -0.325 176.343 176.600 0.114 0.000 0.952 95 E CA -0.616 55.820 56.400 0.060 0.000 0.818 95 E CB 0.977 30.691 29.700 0.023 0.000 1.260 95 E HN 0.743 nan 8.360 nan 0.000 0.416 96 Y N 2.294 122.613 120.300 0.030 0.000 2.128 96 Y HA -0.117 4.442 4.550 0.016 0.000 0.284 96 Y C -0.847 175.127 175.900 0.124 0.000 1.154 96 Y CA 2.162 60.295 58.100 0.055 0.000 1.149 96 Y CB -0.525 37.956 38.460 0.035 0.000 0.976 96 Y HN 0.435 nan 8.280 nan 0.000 0.505 97 P HA 0.106 nan 4.420 nan 0.000 0.259 97 P C -0.872 176.217 177.300 -0.350 0.000 1.233 97 P CA 0.531 63.604 63.100 -0.046 0.000 0.827 97 P CB 0.410 32.216 31.700 0.176 0.000 1.154 98 R N -1.744 118.317 120.500 -0.732 0.000 2.712 98 R HA 0.431 4.781 4.340 0.017 0.000 0.272 98 R C -1.593 174.181 176.300 -0.877 0.000 1.032 98 R CA -0.827 54.597 56.100 -1.126 0.000 0.874 98 R CB 0.014 29.593 30.300 -1.201 0.000 1.256 98 R HN -0.312 nan 8.270 nan 0.000 0.468 99 F N 0.957 120.658 119.950 -0.415 0.000 2.410 99 F HA 0.466 5.003 4.527 0.016 0.000 0.348 99 F C 0.859 176.541 175.800 -0.197 0.000 1.106 99 F CA -0.413 57.513 58.000 -0.122 0.000 1.163 99 F CB 1.271 40.290 39.000 0.031 0.000 1.129 99 F HN 0.359 nan 8.300 nan 0.000 0.516 100 R N 2.600 123.101 120.500 0.000 0.000 2.295 100 R HA 0.679 5.029 4.340 0.017 0.000 0.324 100 R C -1.877 174.224 176.300 -0.331 0.000 0.968 100 R CA -0.486 55.472 56.100 -0.237 0.000 0.837 100 R CB 1.111 31.280 30.300 -0.218 0.000 1.133 100 R HN 0.547 nan 8.270 nan 0.000 0.450 101 V N 6.154 125.649 119.914 -0.698 0.000 2.370 101 V HA 0.440 4.571 4.120 0.017 0.000 0.283 101 V C -0.755 174.922 176.094 -0.695 0.000 1.023 101 V CA -0.525 61.383 62.300 -0.653 0.000 0.857 101 V CB 1.006 32.201 31.823 -1.047 0.000 0.985 101 V HN 0.579 nan 8.190 nan 0.000 0.443 102 F N 3.607 123.443 119.950 -0.191 0.000 2.450 102 F HA 0.715 5.246 4.527 0.007 0.000 0.332 102 F C 0.061 175.829 175.800 -0.053 0.000 1.093 102 F CA -1.000 56.936 58.000 -0.106 0.000 1.003 102 F CB 1.841 40.806 39.000 -0.058 0.000 1.151 102 F HN 0.152 nan 8.300 nan 0.000 0.474 103 V N 2.073 122.067 119.914 0.132 0.000 2.487 103 V HA 0.283 4.413 4.120 0.017 0.000 0.298 103 V C -0.739 175.459 176.094 0.172 0.000 1.028 103 V CA -1.176 61.183 62.300 0.100 0.000 0.860 103 V CB 1.452 33.182 31.823 -0.155 0.000 0.991 103 V HN 0.808 nan 8.190 nan 0.000 0.427 104 D N 4.036 124.545 120.400 0.180 0.000 2.751 104 D HA -0.205 4.446 4.640 0.017 0.000 0.233 104 D C 1.330 177.664 176.300 0.057 0.000 1.149 104 D CA 1.815 55.908 54.000 0.156 0.000 0.682 104 D CB -1.162 39.759 40.800 0.203 0.000 1.068 104 D HN 1.483 nan 8.370 nan 0.000 0.429 105 G N -1.033 107.775 108.800 0.013 0.000 2.199 105 G HA2 -0.335 3.636 3.960 0.017 0.000 0.254 105 G HA3 -0.335 3.636 3.960 0.017 0.000 0.254 105 G C 0.071 174.896 174.900 -0.126 0.000 0.982 105 G CA 0.447 45.466 45.100 -0.134 0.000 0.632 105 G HN 0.655 nan 8.290 nan 0.000 0.529 106 H N 0.356 119.551 119.070 0.208 0.000 2.458 106 H HA 0.583 5.149 4.556 0.016 0.000 0.330 106 H C 0.384 175.812 175.328 0.165 0.000 1.111 106 H CA -0.376 55.797 56.048 0.208 0.000 1.245 106 H CB 1.200 31.079 29.762 0.195 0.000 1.456 106 H HN 0.300 nan 8.280 nan 0.000 0.488 107 Q N 3.186 123.097 119.800 0.185 0.000 2.311 107 Q HA -0.007 4.344 4.340 0.017 0.000 0.272 107 Q C -0.109 175.766 176.000 -0.209 0.000 1.012 107 Q CA -0.105 55.539 55.803 -0.265 0.000 0.891 107 Q CB 0.564 29.142 28.738 -0.267 0.000 1.201 107 Q HN 0.643 nan 8.270 nan 0.000 0.391 108 L N 4.855 125.869 121.223 -0.347 0.000 2.433 108 L HA 0.316 4.666 4.340 0.017 0.000 0.200 108 L C 0.181 177.005 176.870 -0.076 0.000 1.059 108 L CA 0.993 55.683 54.840 -0.251 0.000 0.835 108 L CB -0.056 41.866 42.059 -0.228 0.000 1.076 108 L HN 0.749 nan 8.230 nan 0.000 0.481 109 F N -2.536 117.289 119.950 -0.208 0.000 2.741 109 F HA 0.580 5.119 4.527 0.020 0.000 0.311 109 F C -1.610 174.114 175.800 -0.127 0.000 1.149 109 F CA -1.427 56.496 58.000 -0.129 0.000 0.930 109 F CB 0.767 39.724 39.000 -0.072 0.000 1.312 109 F HN -0.283 nan 8.300 nan 0.000 0.450 110 D N 1.103 121.604 120.400 0.169 0.000 2.252 110 D HA 0.452 5.103 4.640 0.017 0.000 0.245 110 D C -1.812 174.657 176.300 0.282 0.000 1.009 110 D CA -0.063 53.959 54.000 0.037 0.000 0.870 110 D CB 2.545 43.268 40.800 -0.129 0.000 1.251 110 D HN 0.586 nan 8.370 nan 0.000 0.460 111 F N 2.234 122.177 119.950 -0.011 0.000 2.553 111 F HA 0.320 4.857 4.527 0.015 0.000 0.335 111 F C -1.145 174.547 175.800 -0.181 0.000 1.148 111 F CA -0.739 57.309 58.000 0.081 0.000 0.963 111 F CB 0.585 39.749 39.000 0.274 0.000 1.217 111 F HN 0.196 nan 8.300 nan 0.000 0.441 112 Y N 4.637 124.722 120.300 -0.359 0.000 2.359 112 Y HA 0.180 4.739 4.550 0.015 0.000 0.330 112 Y C 0.838 176.539 175.900 -0.331 0.000 1.143 112 Y CA -0.138 57.750 58.100 -0.354 0.000 1.318 112 Y CB 0.270 38.575 38.460 -0.259 0.000 1.234 112 Y HN 0.393 nan 8.280 nan 0.000 0.522 113 H N 4.138 123.192 119.070 -0.028 0.000 3.004 113 H HA 0.070 4.637 4.556 0.018 0.000 0.316 113 H C 0.556 175.892 175.328 0.014 0.000 1.014 113 H CA 0.566 56.614 56.048 -0.001 0.000 1.454 113 H CB 0.804 30.491 29.762 -0.125 0.000 1.472 113 H HN 0.757 nan 8.280 nan 0.000 0.571 114 R N 2.590 123.228 120.500 0.230 0.000 2.102 114 R HA 0.237 4.587 4.340 0.017 0.000 0.208 114 R C 0.575 176.954 176.300 0.132 0.000 1.131 114 R CA 0.107 56.294 56.100 0.145 0.000 1.054 114 R CB 0.481 30.880 30.300 0.165 0.000 0.954 114 R HN 0.422 nan 8.270 nan 0.000 0.465 115 I N 2.979 123.654 120.570 0.175 0.000 2.505 115 I HA -0.060 4.120 4.170 0.017 0.000 0.287 115 I C 0.979 177.111 176.117 0.024 0.000 1.104 115 I CA 0.071 61.434 61.300 0.104 0.000 1.387 115 I CB 1.118 39.194 38.000 0.127 0.000 1.404 115 I HN 0.214 nan 8.210 nan 0.000 0.528 116 Q N 3.210 122.999 119.800 -0.017 0.000 2.302 116 Q HA 0.004 4.355 4.340 0.017 0.000 0.202 116 Q C 1.042 176.973 176.000 -0.114 0.000 0.936 116 Q CA 0.551 56.303 55.803 -0.085 0.000 0.886 116 Q CB -0.028 28.682 28.738 -0.048 0.000 0.986 116 Q HN 0.762 nan 8.270 nan 0.000 0.487 117 T N -0.825 113.693 114.554 -0.060 0.000 3.185 117 T HA 0.335 4.695 4.350 0.017 0.000 0.287 117 T C 1.343 176.010 174.700 -0.055 0.000 1.051 117 T CA -0.169 61.904 62.100 -0.045 0.000 1.051 117 T CB -0.218 68.643 68.868 -0.012 0.000 1.034 117 T HN 0.028 nan 8.240 nan 0.000 0.685 118 L N 2.303 123.466 121.223 -0.101 0.000 2.093 118 L HA -0.095 4.255 4.340 0.017 0.000 0.208 118 L C 2.983 179.838 176.870 -0.025 0.000 1.085 118 L CA 1.447 56.224 54.840 -0.105 0.000 0.755 118 L CB -0.655 41.297 42.059 -0.179 0.000 0.904 118 L HN 0.747 nan 8.230 nan 0.000 0.435 119 S N -0.051 115.640 115.700 -0.015 0.000 2.474 119 S HA -0.062 4.419 4.470 0.017 0.000 0.235 119 S C 2.002 176.608 174.600 0.010 0.000 0.997 119 S CA 0.664 58.867 58.200 0.004 0.000 0.949 119 S CB -0.248 62.957 63.200 0.009 0.000 0.766 119 S HN 0.342 nan 8.310 nan 0.000 0.517 120 A N 1.311 124.137 122.820 0.011 0.000 2.119 120 A HA 0.351 4.681 4.320 0.017 0.000 0.217 120 A C 1.022 178.618 177.584 0.020 0.000 1.153 120 A CA 0.183 52.231 52.037 0.019 0.000 0.692 120 A CB -0.595 18.416 19.000 0.019 0.000 0.799 120 A HN 0.616 nan 8.150 nan 0.000 0.458 121 I N 1.724 122.310 120.570 0.027 0.000 2.311 121 I HA 0.099 4.279 4.170 0.017 0.000 0.297 121 I C -0.089 176.024 176.117 -0.007 0.000 1.131 121 I CA -0.120 61.203 61.300 0.038 0.000 1.289 121 I CB 0.441 38.511 38.000 0.116 0.000 1.446 121 I HN 0.322 nan 8.210 nan 0.000 0.524 122 D N 2.158 122.522 120.400 -0.059 0.000 2.620 122 D HA 0.113 4.763 4.640 0.017 0.000 0.260 122 D C -0.105 176.033 176.300 -0.269 0.000 1.367 122 D CA -0.195 53.691 54.000 -0.191 0.000 0.805 122 D CB 0.529 41.208 40.800 -0.203 0.000 1.096 122 D HN 0.214 nan 8.370 nan 0.000 0.488 123 T N 0.755 115.233 114.554 -0.125 0.000 2.952 123 T HA 0.482 4.842 4.350 0.017 0.000 0.305 123 T C -0.843 173.818 174.700 -0.065 0.000 1.064 123 T CA -0.620 61.424 62.100 -0.093 0.000 1.008 123 T CB 2.170 71.011 68.868 -0.046 0.000 1.078 123 T HN 0.180 nan 8.240 nan 0.000 0.459 124 I N 2.532 123.071 120.570 -0.050 0.000 2.404 124 I HA 0.549 4.729 4.170 0.017 0.000 0.293 124 I C -0.860 175.250 176.117 -0.012 0.000 0.992 124 I CA -0.640 60.655 61.300 -0.008 0.000 1.149 124 I CB 0.837 38.868 38.000 0.052 0.000 1.315 124 I HN 0.390 nan 8.210 nan 0.000 0.446 125 K N 8.236 128.642 120.400 0.011 0.000 2.292 125 K HA 0.650 4.981 4.320 0.017 0.000 0.257 125 K C -1.360 175.297 176.600 0.095 0.000 0.940 125 K CA -0.638 55.662 56.287 0.022 0.000 0.811 125 K CB 2.400 34.898 32.500 -0.004 0.000 1.120 125 K HN 0.520 nan 8.250 nan 0.000 0.428 126 I N 3.231 123.901 120.570 0.166 0.000 2.569 126 I HA 0.311 4.491 4.170 0.017 0.000 0.290 126 I C -0.745 175.460 176.117 0.147 0.000 1.088 126 I CA -0.856 60.544 61.300 0.165 0.000 1.047 126 I CB 1.948 40.062 38.000 0.190 0.000 1.237 126 I HN 0.697 nan 8.210 nan 0.000 0.421 127 N N 4.167 122.939 118.700 0.120 0.000 2.610 127 N HA 0.800 5.550 4.740 0.017 0.000 0.264 127 N C -0.314 175.276 175.510 0.134 0.000 1.348 127 N CA -0.417 52.698 53.050 0.109 0.000 0.819 127 N CB 2.719 41.259 38.487 0.088 0.000 1.521 127 N HN 0.856 nan 8.380 nan 0.000 0.497 128 G N 0.565 109.433 108.800 0.114 0.000 2.428 128 G HA2 -0.170 3.801 3.960 0.017 0.000 0.202 128 G HA3 -0.170 3.801 3.960 0.017 0.000 0.202 128 G C -1.608 173.367 174.900 0.124 0.000 1.247 128 G CA -0.470 44.717 45.100 0.145 0.000 1.020 128 G HN 0.606 nan 8.290 nan 0.000 0.529 129 D N 1.846 122.350 120.400 0.173 0.000 2.845 129 D HA 0.434 5.084 4.640 0.017 0.000 0.235 129 D C 0.830 177.180 176.300 0.083 0.000 1.158 129 D CA 0.813 54.873 54.000 0.099 0.000 0.990 129 D CB -0.413 40.420 40.800 0.055 0.000 1.094 129 D HN 0.794 nan 8.370 nan 0.000 0.486 130 L N -1.980 119.249 121.223 0.011 0.000 2.491 130 L HA 0.585 4.935 4.340 0.017 0.000 0.254 130 L C -1.395 175.435 176.870 -0.067 0.000 1.048 130 L CA -1.182 53.621 54.840 -0.061 0.000 0.855 130 L CB 2.333 44.234 42.059 -0.264 0.000 1.466 130 L HN -0.141 nan 8.230 nan 0.000 0.409 131 Q N 1.588 121.338 119.800 -0.083 0.000 2.340 131 Q HA 0.581 4.931 4.340 0.017 0.000 0.268 131 Q C -1.610 174.289 176.000 -0.170 0.000 1.031 131 Q CA -0.892 54.845 55.803 -0.110 0.000 0.804 131 Q CB 2.574 31.257 28.738 -0.090 0.000 1.286 131 Q HN 0.617 nan 8.270 nan 0.000 0.448 132 I N 3.940 124.391 120.570 -0.198 0.000 2.365 132 I HA 0.124 4.305 4.170 0.017 0.000 0.291 132 I C 1.191 177.161 176.117 -0.245 0.000 1.004 132 I CA -0.189 60.960 61.300 -0.253 0.000 1.311 132 I CB 1.201 39.022 38.000 -0.298 0.000 1.401 132 I HN 1.062 nan 8.210 nan 0.000 0.491 133 T N 2.175 116.577 114.554 -0.252 0.000 2.969 133 T HA 0.207 4.568 4.350 0.017 0.000 0.250 133 T C 0.596 175.193 174.700 -0.172 0.000 1.021 133 T CA -0.055 61.925 62.100 -0.200 0.000 1.003 133 T CB 0.702 69.455 68.868 -0.192 0.000 1.040 133 T HN 0.522 nan 8.240 nan 0.000 0.492 134 K N 0.248 120.540 120.400 -0.180 0.000 2.543 134 K HA 0.586 4.917 4.320 0.017 0.000 0.255 134 K C -2.318 174.220 176.600 -0.102 0.000 0.934 134 K CA -0.889 55.322 56.287 -0.126 0.000 0.810 134 K CB 2.375 34.813 32.500 -0.103 0.000 1.315 134 K HN 0.165 nan 8.250 nan 0.000 0.433 135 L N 3.389 124.574 121.223 -0.063 0.000 2.381 135 L HA 0.784 5.135 4.340 0.017 0.000 0.274 135 L C -0.581 176.294 176.870 0.010 0.000 0.988 135 L CA -0.310 54.524 54.840 -0.009 0.000 0.824 135 L CB 1.791 43.870 42.059 0.034 0.000 1.263 135 L HN 0.951 nan 8.230 nan 0.000 0.410 136 G N 0.000 108.810 108.800 0.017 0.000 5.446 136 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 136 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 136 G CA 0.000 45.109 45.100 0.016 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925