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 2czv_1_C DATA FIRST_RESID 3 DATA SEQUENCE RKLKTLPPTL RDKNRYIAFE IISDGDFTKD EVKELIWKSS LEVLGETGTA DATA SEQUENCE IVKPWLIKFD PNTKTGIVRS DREYVEYLRF ALMLVSEFNG KRLIIRTLGV DATA SEQUENCE SGTIKRLKRK FLAKYGWK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.302 176.300 0.003 0.000 0.893 3 R CA 0.000 56.102 56.100 0.003 0.000 0.921 3 R CB 0.000 30.303 30.300 0.004 0.000 0.687 4 K N 3.747 124.149 120.400 0.002 0.000 6.958 4 K HA -0.163 4.155 4.320 -0.005 0.000 0.740 4 K C -0.458 176.141 176.600 -0.001 0.000 2.386 4 K CA 0.693 56.981 56.287 0.001 0.000 1.731 4 K CB -0.640 31.862 32.500 0.003 0.000 1.907 4 K HN 0.596 nan 8.250 nan 0.000 0.304 5 L N 2.732 123.952 121.223 -0.004 0.000 2.472 5 L HA 0.161 4.498 4.340 -0.005 0.000 0.260 5 L C 1.242 178.110 176.870 -0.004 0.000 1.209 5 L CA -0.014 54.823 54.840 -0.005 0.000 0.817 5 L CB 0.312 42.365 42.059 -0.009 0.000 1.106 5 L HN 0.350 nan 8.230 nan 0.000 0.479 6 K N 0.245 120.643 120.400 -0.003 0.000 2.130 6 K HA 0.267 4.584 4.320 -0.005 0.000 0.268 6 K C -0.503 176.095 176.600 -0.002 0.000 0.983 6 K CA -0.645 55.641 56.287 -0.001 0.000 0.893 6 K CB 1.184 33.684 32.500 0.000 0.000 1.066 6 K HN 0.482 nan 8.250 nan 0.000 0.450 7 T N 3.715 118.269 114.554 -0.000 0.000 2.822 7 T HA -0.025 4.322 4.350 -0.005 0.000 0.288 7 T C 0.408 175.108 174.700 0.001 0.000 0.991 7 T CA -0.293 61.807 62.100 0.000 0.000 1.176 7 T CB -0.119 68.752 68.868 0.006 0.000 0.951 7 T HN 0.174 nan 8.240 nan 0.000 0.526 8 L N 5.932 127.154 121.223 -0.002 0.000 2.482 8 L HA 0.252 4.589 4.340 -0.005 0.000 0.273 8 L C -1.754 175.118 176.870 0.003 0.000 1.228 8 L CA -1.502 53.337 54.840 -0.001 0.000 0.827 8 L CB -0.867 41.190 42.059 -0.004 0.000 1.099 8 L HN 0.420 nan 8.230 nan 0.000 0.494 9 P HA 0.050 nan 4.420 nan 0.000 0.269 9 P C -1.834 175.470 177.300 0.007 0.000 1.209 9 P CA -0.918 62.185 63.100 0.005 0.000 0.776 9 P CB 0.100 31.803 31.700 0.004 0.000 0.876 10 P HA -0.230 nan 4.420 nan 0.000 0.218 10 P C 0.867 178.173 177.300 0.010 0.000 1.147 10 P CA 1.918 65.025 63.100 0.012 0.000 0.827 10 P CB -0.410 31.298 31.700 0.013 0.000 0.778 11 T N -0.503 114.055 114.554 0.008 0.000 2.985 11 T HA 0.070 4.417 4.350 -0.005 0.000 0.266 11 T C 1.793 176.496 174.700 0.005 0.000 1.076 11 T CA 0.759 62.863 62.100 0.006 0.000 1.135 11 T CB -0.284 68.587 68.868 0.005 0.000 0.890 11 T HN 0.132 nan 8.240 nan 0.000 0.480 12 L N 0.471 121.697 121.223 0.004 0.000 2.556 12 L HA 0.270 4.607 4.340 -0.005 0.000 0.226 12 L C 1.192 178.062 176.870 0.000 0.000 1.089 12 L CA -0.299 54.542 54.840 0.002 0.000 0.864 12 L CB 0.052 42.111 42.059 0.000 0.000 1.067 12 L HN 0.190 nan 8.230 nan 0.000 0.477 13 R N 0.156 120.657 120.500 0.002 0.000 2.641 13 R HA 0.117 4.454 4.340 -0.005 0.000 0.269 13 R C -0.671 175.629 176.300 0.000 0.000 1.074 13 R CA -0.669 55.431 56.100 0.001 0.000 1.133 13 R CB 0.283 30.587 30.300 0.006 0.000 1.029 13 R HN -0.092 nan 8.270 nan 0.000 0.488 14 D N 1.759 122.155 120.400 -0.007 0.000 2.443 14 D HA 0.033 4.670 4.640 -0.005 0.000 0.239 14 D C -0.351 175.947 176.300 -0.003 0.000 1.136 14 D CA 0.468 54.463 54.000 -0.010 0.000 0.879 14 D CB 0.725 41.510 40.800 -0.026 0.000 1.195 14 D HN 0.254 nan 8.370 nan 0.000 0.443 15 K N 2.509 122.908 120.400 -0.001 0.000 2.281 15 K HA 0.319 4.636 4.320 -0.005 0.000 0.272 15 K C -0.254 176.334 176.600 -0.021 0.000 1.048 15 K CA -0.415 55.873 56.287 0.001 0.000 0.898 15 K CB 0.636 33.142 32.500 0.009 0.000 1.128 15 K HN 0.369 nan 8.250 nan 0.000 0.460 16 N N 1.453 120.125 118.700 -0.048 0.000 2.432 16 N HA 0.467 5.204 4.740 -0.005 0.000 0.292 16 N C -0.687 174.724 175.510 -0.165 0.000 1.193 16 N CA -1.003 51.958 53.050 -0.148 0.000 0.878 16 N CB 1.385 39.700 38.487 -0.287 0.000 1.252 16 N HN 0.042 nan 8.380 nan 0.000 0.520 17 R N 0.930 121.278 120.500 -0.253 0.000 2.628 17 R HA 0.383 4.721 4.340 -0.005 0.000 0.288 17 R C -1.649 174.471 176.300 -0.299 0.000 0.980 17 R CA -0.749 55.261 56.100 -0.150 0.000 0.891 17 R CB 0.957 31.227 30.300 -0.049 0.000 1.188 17 R HN 0.608 nan 8.270 nan 0.000 0.450 18 Y N 2.453 122.787 120.300 0.058 0.000 2.341 18 Y HA 0.522 5.069 4.550 -0.005 0.000 0.337 18 Y C 0.651 176.574 175.900 0.037 0.000 1.014 18 Y CA -0.583 57.556 58.100 0.065 0.000 1.111 18 Y CB 1.557 40.063 38.460 0.077 0.000 1.194 18 Y HN 0.320 nan 8.280 nan 0.000 0.462 19 I N 3.220 123.888 120.570 0.163 0.000 2.378 19 I HA 0.585 4.753 4.170 -0.005 0.000 0.291 19 I C -0.230 175.961 176.117 0.123 0.000 0.992 19 I CA -0.932 60.416 61.300 0.081 0.000 1.154 19 I CB 1.469 39.494 38.000 0.042 0.000 1.315 19 I HN 0.668 nan 8.210 nan 0.000 0.448 20 A N 7.200 130.003 122.820 -0.027 0.000 2.309 20 A HA 0.823 5.141 4.320 -0.005 0.000 0.298 20 A C -0.718 176.844 177.584 -0.037 0.000 1.165 20 A CA -0.209 51.756 52.037 -0.121 0.000 0.821 20 A CB 0.319 19.182 19.000 -0.229 0.000 1.102 20 A HN 0.672 nan 8.150 nan 0.000 0.500 21 F N -0.123 119.722 119.950 -0.175 0.000 2.643 21 F HA 0.834 5.358 4.527 -0.005 0.000 0.314 21 F C -0.685 175.035 175.800 -0.133 0.000 1.096 21 F CA -0.909 57.008 58.000 -0.139 0.000 0.953 21 F CB 1.546 40.487 39.000 -0.098 0.000 1.345 21 F HN 0.605 nan 8.300 nan 0.000 0.468 22 E N 1.847 122.070 120.200 0.038 0.000 2.272 22 E HA 0.546 4.893 4.350 -0.005 0.000 0.269 22 E C -1.852 174.834 176.600 0.143 0.000 0.877 22 E CA -0.829 55.544 56.400 -0.044 0.000 0.755 22 E CB 2.403 32.043 29.700 -0.101 0.000 1.192 22 E HN 0.791 nan 8.360 nan 0.000 0.422 23 I N 4.799 125.468 120.570 0.165 0.000 2.321 23 I HA 0.262 4.429 4.170 -0.005 0.000 0.291 23 I C -0.385 175.806 176.117 0.122 0.000 0.998 23 I CA -0.891 60.490 61.300 0.135 0.000 1.227 23 I CB 1.060 39.122 38.000 0.104 0.000 1.368 23 I HN 0.447 nan 8.210 nan 0.000 0.466 24 I N 6.233 126.858 120.570 0.092 0.000 2.321 24 I HA 0.439 4.606 4.170 -0.005 0.000 0.291 24 I C 0.233 176.428 176.117 0.130 0.000 0.998 24 I CA 0.042 61.405 61.300 0.105 0.000 1.227 24 I CB 0.671 38.717 38.000 0.076 0.000 1.368 24 I HN 0.672 nan 8.210 nan 0.000 0.466 25 S N 3.750 119.551 115.700 0.169 0.000 2.633 25 S HA 0.331 4.798 4.470 -0.005 0.000 0.271 25 S C -0.273 174.428 174.600 0.167 0.000 1.112 25 S CA -0.790 57.528 58.200 0.196 0.000 0.828 25 S CB 1.762 65.166 63.200 0.339 0.000 1.086 25 S HN 0.471 nan 8.310 nan 0.000 0.461 26 D N 0.727 121.204 120.400 0.128 0.000 2.323 26 D HA 0.216 4.854 4.640 -0.005 0.000 0.209 26 D C 1.067 177.404 176.300 0.062 0.000 0.973 26 D CA 1.121 55.171 54.000 0.084 0.000 0.874 26 D CB -0.162 40.672 40.800 0.057 0.000 0.930 26 D HN 0.716 nan 8.370 nan 0.000 0.521 27 G N -0.109 108.727 108.800 0.061 0.000 2.511 27 G HA2 0.331 4.288 3.960 -0.005 0.000 0.316 27 G HA3 0.331 4.288 3.960 -0.005 0.000 0.316 27 G C -0.413 174.439 174.900 -0.080 0.000 1.210 27 G CA -0.459 44.600 45.100 -0.068 0.000 0.969 27 G HN -0.190 nan 8.290 nan 0.000 0.492 28 D N -0.842 119.436 120.400 -0.205 0.000 2.268 28 D HA 0.597 5.235 4.640 -0.005 0.000 0.249 28 D C -1.017 175.071 176.300 -0.354 0.000 1.008 28 D CA 0.288 54.240 54.000 -0.079 0.000 0.939 28 D CB 1.906 42.703 40.800 -0.006 0.000 1.170 28 D HN 0.093 nan 8.370 nan 0.000 0.468 29 F N -0.297 119.769 119.950 0.193 0.000 2.578 29 F HA 0.244 4.768 4.527 -0.004 0.000 0.311 29 F C 0.840 176.785 175.800 0.243 0.000 1.094 29 F CA -0.852 57.247 58.000 0.165 0.000 0.923 29 F CB 1.906 40.941 39.000 0.058 0.000 1.230 29 F HN 0.077 nan 8.300 nan 0.000 0.450 30 T N -1.849 112.893 114.554 0.315 0.000 2.881 30 T HA 0.279 4.626 4.350 -0.005 0.000 0.278 30 T C 1.066 175.908 174.700 0.237 0.000 0.982 30 T CA -0.754 61.507 62.100 0.269 0.000 0.989 30 T CB 1.657 70.622 68.868 0.162 0.000 1.058 30 T HN 0.763 nan 8.240 nan 0.000 0.529 31 K N 0.051 120.614 120.400 0.271 0.000 2.097 31 K HA -0.167 4.151 4.320 -0.005 0.000 0.206 31 K C 1.384 178.023 176.600 0.065 0.000 1.049 31 K CA 1.713 58.133 56.287 0.221 0.000 0.933 31 K CB -0.319 32.315 32.500 0.223 0.000 0.717 31 K HN 0.589 nan 8.250 nan 0.000 0.442 32 D N 0.929 121.374 120.400 0.075 0.000 2.117 32 D HA -0.150 4.488 4.640 -0.005 0.000 0.197 32 D C 1.697 178.030 176.300 0.054 0.000 0.987 32 D CA 1.180 55.209 54.000 0.047 0.000 0.829 32 D CB -0.051 40.784 40.800 0.059 0.000 0.961 32 D HN 0.384 nan 8.370 nan 0.000 0.460 33 E N 0.065 120.332 120.200 0.113 0.000 2.110 33 E HA -0.099 4.248 4.350 -0.005 0.000 0.193 33 E C 2.236 178.776 176.600 -0.100 0.000 0.988 33 E CA 0.498 57.033 56.400 0.225 0.000 0.804 33 E CB 0.209 30.167 29.700 0.430 0.000 0.745 33 E HN 0.097 nan 8.360 nan 0.000 0.458 34 V N 1.609 121.387 119.914 -0.228 0.000 2.379 34 V HA -0.242 3.876 4.120 -0.005 0.000 0.245 34 V C 2.372 178.280 176.094 -0.310 0.000 1.044 34 V CA 1.744 63.782 62.300 -0.437 0.000 1.036 34 V CB -0.403 31.013 31.823 -0.679 0.000 0.664 34 V HN 0.201 nan 8.190 nan 0.000 0.453 35 K N 0.308 120.609 120.400 -0.165 0.000 2.057 35 K HA -0.262 4.055 4.320 -0.005 0.000 0.207 35 K C 2.194 178.779 176.600 -0.025 0.000 1.049 35 K CA 2.061 58.300 56.287 -0.080 0.000 0.931 35 K CB -0.112 32.339 32.500 -0.082 0.000 0.714 35 K HN 0.577 nan 8.250 nan 0.000 0.440 36 E N 0.563 120.710 120.200 -0.088 0.000 2.047 36 E HA -0.193 4.154 4.350 -0.005 0.000 0.191 36 E C 2.101 178.573 176.600 -0.214 0.000 0.987 36 E CA 1.357 57.731 56.400 -0.044 0.000 0.799 36 E CB -0.147 29.619 29.700 0.111 0.000 0.752 36 E HN 0.398 nan 8.360 nan 0.000 0.449 37 L N -0.463 120.335 121.223 -0.709 0.000 2.131 37 L HA -0.063 4.274 4.340 -0.005 0.000 0.210 37 L C 2.060 178.666 176.870 -0.440 0.000 1.092 37 L CA 1.487 55.797 54.840 -0.883 0.000 0.759 37 L CB -0.476 40.728 42.059 -1.424 0.000 0.903 37 L HN 0.117 nan 8.230 nan 0.000 0.435 38 I N -1.563 118.785 120.570 -0.371 0.000 2.202 38 I HA -0.203 3.964 4.170 -0.005 0.000 0.242 38 I C 2.270 178.212 176.117 -0.291 0.000 1.091 38 I CA 1.522 62.612 61.300 -0.351 0.000 1.368 38 I CB -0.362 37.412 38.000 -0.377 0.000 1.058 38 I HN 0.317 nan 8.210 nan 0.000 0.410 39 W N 1.452 122.625 121.300 -0.211 0.000 2.388 39 W HA -0.140 4.518 4.660 -0.003 0.000 0.294 39 W C 2.589 179.047 176.519 -0.101 0.000 1.212 39 W CA 0.876 58.139 57.345 -0.136 0.000 1.271 39 W CB -0.143 29.244 29.460 -0.122 0.000 1.126 39 W HN -0.088 nan 8.180 nan 0.000 0.535 40 K N -0.456 119.999 120.400 0.092 0.000 2.026 40 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 40 K C 2.149 178.745 176.600 -0.006 0.000 1.048 40 K CA 1.510 57.835 56.287 0.064 0.000 0.929 40 K CB -1.120 31.428 32.500 0.081 0.000 0.713 40 K HN 0.056 nan 8.250 nan 0.000 0.439 41 S N 0.790 116.438 115.700 -0.087 0.000 2.368 41 S HA -0.126 4.341 4.470 -0.005 0.000 0.224 41 S C 2.219 176.749 174.600 -0.116 0.000 1.029 41 S CA 1.674 59.802 58.200 -0.119 0.000 0.988 41 S CB -0.235 62.852 63.200 -0.189 0.000 0.838 41 S HN 0.327 nan 8.310 nan 0.000 0.462 42 S N 0.730 116.336 115.700 -0.157 0.000 2.359 42 S HA -0.029 4.439 4.470 -0.005 0.000 0.224 42 S C 1.844 176.396 174.600 -0.080 0.000 1.035 42 S CA 1.418 59.521 58.200 -0.162 0.000 1.018 42 S CB -0.564 62.447 63.200 -0.316 0.000 0.876 42 S HN 0.556 nan 8.310 nan 0.000 0.448 43 L N 0.923 122.130 121.223 -0.027 0.000 2.083 43 L HA -0.083 4.254 4.340 -0.005 0.000 0.209 43 L C 2.801 179.682 176.870 0.019 0.000 1.083 43 L CA 1.813 56.671 54.840 0.031 0.000 0.752 43 L CB -0.474 41.643 42.059 0.096 0.000 0.899 43 L HN 0.476 nan 8.230 nan 0.000 0.433 44 E N -0.114 120.090 120.200 0.006 0.000 2.046 44 E HA -0.156 4.191 4.350 -0.005 0.000 0.190 44 E C 2.199 178.803 176.600 0.008 0.000 0.982 44 E CA 1.250 57.654 56.400 0.007 0.000 0.800 44 E CB 0.228 29.926 29.700 -0.004 0.000 0.756 44 E HN 0.244 nan 8.360 nan 0.000 0.449 45 V N 1.189 121.099 119.914 -0.007 0.000 2.379 45 V HA -0.179 3.938 4.120 -0.005 0.000 0.245 45 V C 2.209 178.354 176.094 0.084 0.000 1.044 45 V CA 1.256 63.575 62.300 0.031 0.000 1.036 45 V CB -0.217 31.591 31.823 -0.026 0.000 0.664 45 V HN 0.312 nan 8.190 nan 0.000 0.453 46 L N -0.549 120.701 121.223 0.045 0.000 2.590 46 L HA 0.501 4.838 4.340 -0.005 0.000 0.227 46 L C 1.192 178.061 176.870 -0.002 0.000 1.099 46 L CA 0.548 55.408 54.840 0.033 0.000 0.872 46 L CB -0.483 41.576 42.059 -0.001 0.000 1.088 46 L HN 0.511 nan 8.230 nan 0.000 0.479 47 G N 1.104 109.907 108.800 0.006 0.000 2.828 47 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.463 47 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.463 47 G C 0.234 175.137 174.900 0.006 0.000 1.394 47 G CA 0.094 45.198 45.100 0.007 0.000 0.862 47 G HN 0.294 nan 8.290 nan 0.000 0.540 48 E N -0.793 119.418 120.200 0.018 0.000 2.072 48 E HA -0.023 4.324 4.350 -0.005 0.000 0.190 48 E C 2.798 179.402 176.600 0.006 0.000 0.982 48 E CA 1.709 58.129 56.400 0.033 0.000 0.803 48 E CB -0.162 29.560 29.700 0.038 0.000 0.755 48 E HN 0.530 nan 8.360 nan 0.000 0.453 49 T N 0.118 114.661 114.554 -0.018 0.000 2.737 49 T HA -0.119 4.229 4.350 -0.005 0.000 0.265 49 T C 1.951 176.594 174.700 -0.095 0.000 1.038 49 T CA 1.252 63.323 62.100 -0.048 0.000 1.144 49 T CB -0.597 68.242 68.868 -0.050 0.000 0.866 49 T HN 0.373 nan 8.240 nan 0.000 0.434 50 G N 1.007 109.745 108.800 -0.103 0.000 2.418 50 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.217 50 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.217 50 G C 1.710 176.507 174.900 -0.171 0.000 1.158 50 G CA 1.338 46.338 45.100 -0.167 0.000 0.771 50 G HN 0.442 nan 8.290 nan 0.000 0.545 51 T N 1.522 116.010 114.554 -0.110 0.000 2.833 51 T HA 0.044 4.391 4.350 -0.005 0.000 0.269 51 T C 2.749 177.389 174.700 -0.100 0.000 1.054 51 T CA 1.323 63.346 62.100 -0.129 0.000 1.135 51 T CB -0.238 68.581 68.868 -0.082 0.000 0.869 51 T HN 0.369 nan 8.240 nan 0.000 0.466 52 A N 0.803 123.588 122.820 -0.058 0.000 1.969 52 A HA 0.066 4.383 4.320 -0.005 0.000 0.218 52 A C 2.205 179.726 177.584 -0.104 0.000 1.169 52 A CA 0.963 52.979 52.037 -0.035 0.000 0.635 52 A CB -0.547 18.441 19.000 -0.021 0.000 0.810 52 A HN 0.528 nan 8.150 nan 0.000 0.445 53 I N -0.916 119.534 120.570 -0.201 0.000 2.333 53 I HA -0.125 4.043 4.170 -0.005 0.000 0.246 53 I C 2.188 178.089 176.117 -0.360 0.000 1.106 53 I CA 0.705 61.806 61.300 -0.332 0.000 1.411 53 I CB -0.094 37.574 38.000 -0.555 0.000 1.082 53 I HN 0.119 nan 8.210 nan 0.000 0.420 54 V N 0.160 119.883 119.914 -0.319 0.000 2.548 54 V HA -0.149 3.968 4.120 -0.005 0.000 0.249 54 V C 0.862 176.890 176.094 -0.110 0.000 1.055 54 V CA 0.860 63.045 62.300 -0.192 0.000 1.065 54 V CB -0.741 30.995 31.823 -0.146 0.000 0.681 54 V HN 0.464 nan 8.190 nan 0.000 0.462 55 K N -0.534 119.798 120.400 -0.113 0.000 3.244 55 K HA -0.147 4.171 4.320 -0.005 0.000 0.270 55 K C -2.318 174.263 176.600 -0.032 0.000 1.016 55 K CA 0.312 56.575 56.287 -0.040 0.000 0.754 55 K CB -1.615 30.877 32.500 -0.014 0.000 1.326 55 K HN 0.459 nan 8.250 nan 0.000 0.465 56 P HA 0.018 nan 4.420 nan 0.000 0.268 56 P C -0.493 176.812 177.300 0.009 0.000 1.205 56 P CA 0.242 63.207 63.100 -0.225 0.000 0.771 56 P CB 0.588 31.974 31.700 -0.524 0.000 0.858 57 W N 4.975 126.216 121.300 -0.099 0.000 3.423 57 W HA 0.186 4.843 4.660 -0.005 0.000 0.330 57 W C -1.757 174.838 176.519 0.126 0.000 1.102 57 W CA -0.873 56.529 57.345 0.095 0.000 1.261 57 W CB 1.602 31.143 29.460 0.136 0.000 1.283 57 W HN 0.165 nan 8.180 nan 0.000 0.447 58 L N 7.055 128.180 121.223 -0.163 0.000 2.433 58 L HA 0.094 4.432 4.340 -0.005 0.000 0.275 58 L C 0.747 177.701 176.870 0.139 0.000 1.128 58 L CA 0.564 55.413 54.840 0.014 0.000 0.875 58 L CB 0.512 42.550 42.059 -0.035 0.000 1.171 58 L HN 0.437 nan 8.230 nan 0.000 0.463 59 I N 3.099 123.867 120.570 0.330 0.000 2.400 59 I HA 0.097 4.264 4.170 -0.005 0.000 0.248 59 I C 0.708 177.013 176.117 0.313 0.000 1.109 59 I CA 0.767 62.298 61.300 0.385 0.000 1.425 59 I CB -0.831 37.415 38.000 0.409 0.000 1.094 59 I HN 0.689 nan 8.210 nan 0.000 0.425 60 K N 0.017 120.623 120.400 0.343 0.000 2.598 60 K HA 0.361 4.678 4.320 -0.005 0.000 0.271 60 K C -1.977 174.893 176.600 0.450 0.000 0.947 60 K CA -0.527 55.966 56.287 0.342 0.000 0.854 60 K CB 1.592 34.295 32.500 0.339 0.000 1.401 60 K HN -0.149 nan 8.250 nan 0.000 0.415 61 F N 2.149 122.207 119.950 0.179 0.000 2.569 61 F HA 0.498 5.022 4.527 -0.005 0.000 0.312 61 F C -1.480 174.350 175.800 0.051 0.000 1.109 61 F CA -0.822 57.266 58.000 0.147 0.000 0.919 61 F CB 2.086 41.172 39.000 0.144 0.000 1.211 61 F HN 0.635 nan 8.300 nan 0.000 0.446 62 D N 7.425 127.285 120.400 -0.899 0.000 2.460 62 D HA 0.451 5.089 4.640 -0.005 0.000 0.232 62 D C -2.155 173.595 176.300 -0.916 0.000 1.079 62 D CA -2.457 51.104 54.000 -0.732 0.000 0.864 62 D CB 1.992 42.474 40.800 -0.529 0.000 1.048 62 D HN 0.171 nan 8.370 nan 0.000 0.523 63 P HA -0.169 nan 4.420 nan 0.000 0.216 63 P C 0.992 178.234 177.300 -0.095 0.000 1.150 63 P CA 0.915 63.934 63.100 -0.136 0.000 0.843 63 P CB 0.245 31.993 31.700 0.079 0.000 0.787 64 N N -0.982 117.641 118.700 -0.128 0.000 2.043 64 N HA -0.115 4.622 4.740 -0.005 0.000 0.193 64 N C 1.585 177.076 175.510 -0.031 0.000 1.037 64 N CA 2.333 55.346 53.050 -0.063 0.000 0.851 64 N CB -1.174 37.266 38.487 -0.077 0.000 1.027 64 N HN 0.308 nan 8.380 nan 0.000 0.422 65 T N -2.352 112.161 114.554 -0.068 0.000 3.069 65 T HA 0.246 4.594 4.350 -0.005 0.000 0.252 65 T C 0.339 175.004 174.700 -0.058 0.000 1.053 65 T CA -0.279 61.828 62.100 0.012 0.000 0.964 65 T CB 0.184 69.127 68.868 0.125 0.000 1.005 65 T HN 0.112 nan 8.240 nan 0.000 0.532 66 K N 1.931 122.238 120.400 -0.154 0.000 3.096 66 K HA -0.153 4.165 4.320 -0.005 0.000 0.266 66 K C -0.144 176.383 176.600 -0.122 0.000 1.043 66 K CA 0.893 57.151 56.287 -0.049 0.000 0.758 66 K CB -2.457 30.161 32.500 0.196 0.000 1.260 66 K HN 0.812 nan 8.250 nan 0.000 0.481 67 T N -2.910 111.413 114.554 -0.385 0.000 2.916 67 T HA 0.829 5.176 4.350 -0.005 0.000 0.292 67 T C 0.369 174.821 174.700 -0.413 0.000 1.055 67 T CA -0.248 61.582 62.100 -0.450 0.000 1.009 67 T CB 2.853 71.395 68.868 -0.543 0.000 1.118 67 T HN 0.310 nan 8.240 nan 0.000 0.497 68 G N -0.005 108.297 108.800 -0.830 0.000 2.548 68 G HA2 0.609 4.567 3.960 -0.005 0.000 0.301 68 G HA3 0.609 4.567 3.960 -0.005 0.000 0.301 68 G C -1.995 172.572 174.900 -0.555 0.000 1.349 68 G CA -0.987 43.819 45.100 -0.489 0.000 0.792 68 G HN 0.907 nan 8.290 nan 0.000 0.481 69 I N 0.193 120.808 120.570 0.075 0.000 2.498 69 I HA 0.588 4.756 4.170 -0.005 0.000 0.290 69 I C -0.835 175.552 176.117 0.450 0.000 1.032 69 I CA -1.181 60.252 61.300 0.220 0.000 1.073 69 I CB 2.150 40.244 38.000 0.157 0.000 1.251 69 I HN 0.356 nan 8.210 nan 0.000 0.426 70 V N 7.044 127.208 119.914 0.417 0.000 2.638 70 V HA 0.523 4.640 4.120 -0.005 0.000 0.306 70 V C -0.546 175.657 176.094 0.181 0.000 1.052 70 V CA -0.468 61.986 62.300 0.257 0.000 0.885 70 V CB 2.219 34.065 31.823 0.039 0.000 0.999 70 V HN 0.819 nan 8.190 nan 0.000 0.424 71 R N 3.892 124.495 120.500 0.172 0.000 2.500 71 R HA 0.772 5.109 4.340 -0.005 0.000 0.277 71 R C -0.536 175.735 176.300 -0.049 0.000 1.026 71 R CA 0.108 56.191 56.100 -0.028 0.000 1.058 71 R CB 1.600 31.877 30.300 -0.039 0.000 1.078 71 R HN 0.859 nan 8.270 nan 0.000 0.509 72 S N 1.314 116.935 115.700 -0.132 0.000 2.570 72 S HA 0.104 4.572 4.470 -0.005 0.000 0.270 72 S C -1.445 173.116 174.600 -0.066 0.000 1.149 72 S CA -0.969 57.188 58.200 -0.071 0.000 0.837 72 S CB 1.488 64.664 63.200 -0.040 0.000 1.124 72 S HN 0.758 nan 8.310 nan 0.000 0.465 73 D N 1.582 121.980 120.400 -0.003 0.000 2.455 73 D HA 0.051 4.688 4.640 -0.005 0.000 0.241 73 D C 1.335 177.668 176.300 0.055 0.000 1.138 73 D CA 0.057 54.081 54.000 0.039 0.000 0.877 73 D CB 0.737 41.611 40.800 0.122 0.000 1.187 73 D HN 0.683 nan 8.370 nan 0.000 0.451 74 R N 2.507 123.017 120.500 0.016 0.000 2.103 74 R HA -0.173 4.165 4.340 -0.005 0.000 0.242 74 R C 1.253 177.546 176.300 -0.013 0.000 1.142 74 R CA 1.378 57.476 56.100 -0.003 0.000 0.960 74 R CB 0.137 30.433 30.300 -0.008 0.000 0.858 74 R HN 0.486 nan 8.270 nan 0.000 0.439 75 E N -0.542 119.642 120.200 -0.026 0.000 2.427 75 E HA -0.124 4.223 4.350 -0.005 0.000 0.196 75 E C 0.233 176.577 176.600 -0.426 0.000 1.028 75 E CA 0.831 57.093 56.400 -0.230 0.000 0.864 75 E CB 0.191 29.688 29.700 -0.340 0.000 0.813 75 E HN 0.530 nan 8.360 nan 0.000 0.514 76 Y N -0.940 119.380 120.300 0.033 0.000 2.716 76 Y HA 0.139 4.690 4.550 0.001 0.000 0.260 76 Y C 1.656 177.631 175.900 0.125 0.000 1.141 76 Y CA -0.291 57.878 58.100 0.115 0.000 1.168 76 Y CB 0.312 38.783 38.460 0.017 0.000 1.189 76 Y HN -0.212 nan 8.280 nan 0.000 0.549 77 V N -0.062 119.930 119.914 0.130 0.000 2.324 77 V HA -0.288 3.829 4.120 -0.005 0.000 0.250 77 V C 2.030 178.159 176.094 0.059 0.000 1.060 77 V CA 2.023 64.363 62.300 0.066 0.000 1.042 77 V CB -0.094 31.735 31.823 0.010 0.000 0.650 77 V HN 0.403 nan 8.190 nan 0.000 0.450 78 E N -0.771 119.449 120.200 0.034 0.000 2.204 78 E HA -0.200 4.147 4.350 -0.005 0.000 0.195 78 E C 2.009 178.541 176.600 -0.114 0.000 0.990 78 E CA 1.370 57.724 56.400 -0.076 0.000 0.821 78 E CB -0.362 29.227 29.700 -0.185 0.000 0.750 78 E HN 0.781 nan 8.360 nan 0.000 0.477 79 Y N -0.017 120.326 120.300 0.071 0.000 2.286 79 Y HA -0.091 4.455 4.550 -0.007 0.000 0.293 79 Y C 2.195 178.152 175.900 0.096 0.000 1.124 79 Y CA 0.536 58.703 58.100 0.111 0.000 1.178 79 Y CB -0.187 38.352 38.460 0.132 0.000 1.010 79 Y HN 0.038 nan 8.280 nan 0.000 0.536 80 L N 0.509 121.824 121.223 0.155 0.000 2.072 80 L HA -0.088 4.249 4.340 -0.005 0.000 0.205 80 L C 2.437 179.290 176.870 -0.029 0.000 1.079 80 L CA 1.568 56.417 54.840 0.016 0.000 0.752 80 L CB -0.660 41.375 42.059 -0.041 0.000 0.906 80 L HN 0.039 nan 8.230 nan 0.000 0.436 81 R N -1.227 119.267 120.500 -0.010 0.000 2.103 81 R HA -0.271 4.066 4.340 -0.005 0.000 0.242 81 R C 2.237 178.534 176.300 -0.004 0.000 1.142 81 R CA 2.171 58.249 56.100 -0.036 0.000 0.960 81 R CB -0.768 29.516 30.300 -0.028 0.000 0.858 81 R HN 0.421 nan 8.270 nan 0.000 0.439 82 F N 0.689 120.566 119.950 -0.121 0.000 2.102 82 F HA -0.058 4.467 4.527 -0.003 0.000 0.298 82 F C 2.067 177.810 175.800 -0.095 0.000 1.105 82 F CA 1.487 59.418 58.000 -0.115 0.000 1.239 82 F CB -0.871 38.046 39.000 -0.139 0.000 0.991 82 F HN 0.135 nan 8.300 nan 0.000 0.474 83 A N 0.766 123.501 122.820 -0.142 0.000 1.908 83 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 83 A C 2.347 179.758 177.584 -0.289 0.000 1.181 83 A CA 1.953 53.835 52.037 -0.258 0.000 0.627 83 A CB -1.278 17.642 19.000 -0.135 0.000 0.818 83 A HN 0.508 nan 8.150 nan 0.000 0.445 84 L N -1.456 119.620 121.223 -0.245 0.000 2.083 84 L HA -0.174 4.163 4.340 -0.005 0.000 0.209 84 L C 2.797 179.521 176.870 -0.243 0.000 1.083 84 L CA 1.771 56.449 54.840 -0.271 0.000 0.752 84 L CB -0.461 41.429 42.059 -0.281 0.000 0.899 84 L HN 0.576 nan 8.230 nan 0.000 0.433 85 M N -0.246 119.220 119.600 -0.224 0.000 2.296 85 M HA -0.158 4.320 4.480 -0.005 0.000 0.265 85 M C 1.794 177.958 176.300 -0.227 0.000 1.064 85 M CA 1.511 56.697 55.300 -0.189 0.000 1.109 85 M CB 0.096 32.618 32.600 -0.129 0.000 1.396 85 M HN 0.203 nan 8.290 nan 0.000 0.430 86 L N 0.276 121.298 121.223 -0.335 0.000 2.599 86 L HA 0.107 4.444 4.340 -0.005 0.000 0.230 86 L C 0.173 176.928 176.870 -0.193 0.000 1.141 86 L CA -0.491 54.168 54.840 -0.301 0.000 0.877 86 L CB -0.255 41.543 42.059 -0.435 0.000 1.009 86 L HN 0.024 nan 8.230 nan 0.000 0.447 87 V N -0.445 119.360 119.914 -0.182 0.000 2.530 87 V HA 0.049 4.166 4.120 -0.005 0.000 0.282 87 V C 1.022 177.064 176.094 -0.086 0.000 1.048 87 V CA 0.465 62.685 62.300 -0.133 0.000 0.997 87 V CB 1.570 33.282 31.823 -0.185 0.000 0.987 87 V HN 0.203 nan 8.190 nan 0.000 0.477 88 S N 2.951 118.632 115.700 -0.032 0.000 2.651 88 S HA 0.261 4.728 4.470 -0.005 0.000 0.259 88 S C 0.119 174.747 174.600 0.047 0.000 1.073 88 S CA -0.015 58.183 58.200 -0.003 0.000 1.090 88 S CB 0.191 63.387 63.200 -0.007 0.000 1.042 88 S HN 0.878 nan 8.310 nan 0.000 0.581 89 E N -0.316 119.934 120.200 0.083 0.000 2.363 89 E HA 0.449 4.796 4.350 -0.005 0.000 0.281 89 E C -2.232 174.516 176.600 0.247 0.000 0.953 89 E CA -0.635 55.852 56.400 0.145 0.000 0.778 89 E CB 1.347 31.100 29.700 0.089 0.000 1.220 89 E HN 0.151 nan 8.360 nan 0.000 0.431 90 F N 3.981 124.006 119.950 0.125 0.000 2.588 90 F HA 0.389 4.914 4.527 -0.004 0.000 0.318 90 F C -0.325 175.569 175.800 0.157 0.000 1.155 90 F CA -0.454 57.627 58.000 0.135 0.000 0.967 90 F CB 1.268 40.363 39.000 0.158 0.000 1.236 90 F HN 0.805 nan 8.300 nan 0.000 0.455 91 N N 3.817 122.195 118.700 -0.536 0.000 2.721 91 N HA -0.209 4.529 4.740 -0.005 0.000 0.249 91 N C 0.833 176.248 175.510 -0.157 0.000 1.072 91 N CA 0.738 53.552 53.050 -0.394 0.000 0.710 91 N CB -0.888 37.367 38.487 -0.388 0.000 0.993 91 N HN 1.343 nan 8.380 nan 0.000 0.547 92 G N -0.520 108.226 108.800 -0.090 0.000 2.155 92 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.257 92 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.257 92 G C -0.145 174.754 174.900 -0.002 0.000 0.983 92 G CA 0.877 45.952 45.100 -0.041 0.000 0.676 92 G HN 0.469 nan 8.290 nan 0.000 0.528 93 K N 0.540 120.973 120.400 0.054 0.000 2.413 93 K HA 0.481 4.798 4.320 -0.005 0.000 0.257 93 K C 0.358 177.083 176.600 0.208 0.000 0.946 93 K CA -1.076 55.270 56.287 0.099 0.000 0.823 93 K CB 1.192 33.700 32.500 0.013 0.000 1.109 93 K HN 0.013 nan 8.250 nan 0.000 0.427 94 R N 2.629 123.216 120.500 0.144 0.000 2.643 94 R HA 0.349 4.686 4.340 -0.005 0.000 0.270 94 R C 0.038 176.447 176.300 0.181 0.000 1.061 94 R CA -0.134 56.046 56.100 0.134 0.000 1.107 94 R CB -0.220 30.130 30.300 0.084 0.000 0.999 94 R HN 0.736 nan 8.270 nan 0.000 0.460 95 L N -1.192 120.109 121.223 0.129 0.000 2.622 95 L HA 0.659 4.997 4.340 -0.005 0.000 0.258 95 L C -1.113 175.770 176.870 0.022 0.000 0.996 95 L CA -0.998 53.900 54.840 0.097 0.000 0.858 95 L CB 1.846 43.934 42.059 0.050 0.000 1.449 95 L HN 0.436 nan 8.230 nan 0.000 0.411 96 I N 2.113 122.689 120.570 0.011 0.000 2.499 96 I HA 0.482 4.650 4.170 -0.005 0.000 0.288 96 I C -0.740 175.363 176.117 -0.024 0.000 1.048 96 I CA -0.458 60.836 61.300 -0.011 0.000 1.062 96 I CB 2.236 40.242 38.000 0.010 0.000 1.238 96 I HN 0.505 nan 8.210 nan 0.000 0.426 97 I N 5.983 126.516 120.570 -0.060 0.000 2.385 97 I HA 0.432 4.600 4.170 -0.005 0.000 0.294 97 I C 0.085 176.191 176.117 -0.019 0.000 0.988 97 I CA -0.483 60.787 61.300 -0.049 0.000 1.265 97 I CB 1.324 39.229 38.000 -0.158 0.000 1.388 97 I HN 0.515 nan 8.210 nan 0.000 0.480 98 R N 4.637 125.159 120.500 0.036 0.000 2.513 98 R HA 0.420 4.757 4.340 -0.005 0.000 0.301 98 R C -0.867 175.459 176.300 0.043 0.000 0.968 98 R CA -0.478 55.636 56.100 0.024 0.000 0.872 98 R CB 1.678 31.996 30.300 0.031 0.000 1.177 98 R HN 0.770 nan 8.270 nan 0.000 0.444 99 T N 2.310 116.864 114.554 -0.000 0.000 2.817 99 T HA 0.252 4.600 4.350 -0.005 0.000 0.293 99 T C 1.400 176.050 174.700 -0.084 0.000 0.964 99 T CA -0.773 61.316 62.100 -0.018 0.000 1.085 99 T CB 1.039 69.875 68.868 -0.055 0.000 0.921 99 T HN 0.600 nan 8.240 nan 0.000 0.502 100 L N 2.295 123.427 121.223 -0.151 0.000 2.249 100 L HA 0.450 4.787 4.340 -0.005 0.000 0.207 100 L C 1.491 178.004 176.870 -0.595 0.000 1.090 100 L CA 0.434 55.134 54.840 -0.232 0.000 0.802 100 L CB -0.463 41.497 42.059 -0.164 0.000 0.947 100 L HN 1.026 nan 8.230 nan 0.000 0.453 101 G N -1.153 107.156 108.800 -0.819 0.000 2.322 101 G HA2 0.451 4.408 3.960 -0.005 0.000 0.295 101 G HA3 0.451 4.408 3.960 -0.005 0.000 0.295 101 G C -2.005 172.491 174.900 -0.673 0.000 1.369 101 G CA -0.503 43.874 45.100 -1.205 0.000 0.821 101 G HN -0.282 nan 8.290 nan 0.000 0.536 102 V N -0.368 119.344 119.914 -0.337 0.000 3.007 102 V HA 0.917 5.034 4.120 -0.005 0.000 0.311 102 V C -0.068 176.123 176.094 0.162 0.000 1.120 102 V CA -0.410 61.869 62.300 -0.035 0.000 0.980 102 V CB 1.829 33.643 31.823 -0.015 0.000 1.033 102 V HN 1.323 nan 8.190 nan 0.000 0.429 103 S N 0.940 116.756 115.700 0.193 0.000 2.570 103 S HA 0.610 5.077 4.470 -0.005 0.000 0.270 103 S C 0.750 175.496 174.600 0.243 0.000 1.149 103 S CA 0.232 58.563 58.200 0.218 0.000 0.837 103 S CB 1.810 65.152 63.200 0.237 0.000 1.124 103 S HN 1.177 nan 8.310 nan 0.000 0.465 104 G N 1.032 109.951 108.800 0.199 0.000 2.744 104 G HA2 0.288 4.245 3.960 -0.005 0.000 0.211 104 G HA3 0.288 4.245 3.960 -0.005 0.000 0.211 104 G C 0.487 175.584 174.900 0.327 0.000 1.143 104 G CA 0.924 46.156 45.100 0.220 0.000 0.788 104 G HN 1.164 nan 8.290 nan 0.000 0.534 105 T N -3.252 111.442 114.554 0.234 0.000 2.900 105 T HA 0.501 4.849 4.350 -0.005 0.000 0.303 105 T C 1.094 175.680 174.700 -0.190 0.000 1.142 105 T CA -0.755 61.367 62.100 0.036 0.000 1.007 105 T CB 1.722 70.599 68.868 0.016 0.000 1.156 105 T HN -0.131 nan 8.240 nan 0.000 0.490 106 I N 0.795 121.046 120.570 -0.532 0.000 2.226 106 I HA -0.081 4.087 4.170 -0.005 0.000 0.245 106 I C 2.668 178.700 176.117 -0.142 0.000 1.100 106 I CA 1.478 62.525 61.300 -0.422 0.000 1.374 106 I CB -0.313 37.430 38.000 -0.429 0.000 1.057 106 I HN 0.754 nan 8.210 nan 0.000 0.413 107 K N 1.549 121.890 120.400 -0.098 0.000 2.020 107 K HA -0.236 4.082 4.320 -0.005 0.000 0.212 107 K C 2.272 178.859 176.600 -0.022 0.000 1.050 107 K CA 1.768 58.034 56.287 -0.034 0.000 0.929 107 K CB -0.306 32.180 32.500 -0.023 0.000 0.714 107 K HN 0.032 nan 8.250 nan 0.000 0.443 108 R N -0.292 120.198 120.500 -0.017 0.000 2.115 108 R HA -0.078 4.259 4.340 -0.005 0.000 0.230 108 R C 2.282 178.585 176.300 0.005 0.000 1.111 108 R CA 1.226 57.322 56.100 -0.007 0.000 0.976 108 R CB -0.328 29.982 30.300 0.018 0.000 0.870 108 R HN 0.275 nan 8.270 nan 0.000 0.445 109 L N 1.358 122.610 121.223 0.048 0.000 1.994 109 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 109 L C 1.808 178.724 176.870 0.075 0.000 1.071 109 L CA 1.901 56.828 54.840 0.146 0.000 0.745 109 L CB -0.262 41.864 42.059 0.111 0.000 0.892 109 L HN 0.017 nan 8.230 nan 0.000 0.431 110 K N -0.467 119.925 120.400 -0.013 0.000 2.002 110 K HA -0.242 4.075 4.320 -0.005 0.000 0.209 110 K C 2.103 178.686 176.600 -0.029 0.000 1.048 110 K CA 1.942 58.205 56.287 -0.039 0.000 0.930 110 K CB -0.386 32.139 32.500 0.041 0.000 0.714 110 K HN 0.430 nan 8.250 nan 0.000 0.438 111 R N 1.699 122.177 120.500 -0.036 0.000 2.117 111 R HA -0.168 4.169 4.340 -0.005 0.000 0.243 111 R C 1.644 177.857 176.300 -0.145 0.000 1.143 111 R CA 1.890 57.954 56.100 -0.061 0.000 0.968 111 R CB -0.193 30.073 30.300 -0.057 0.000 0.863 111 R HN 0.082 nan 8.270 nan 0.000 0.444 112 K N -0.861 119.382 120.400 -0.261 0.000 2.166 112 K HA 0.099 4.416 4.320 -0.005 0.000 0.201 112 K C 1.033 177.187 176.600 -0.743 0.000 1.052 112 K CA 1.173 57.101 56.287 -0.598 0.000 0.969 112 K CB 0.206 32.144 32.500 -0.937 0.000 0.761 112 K HN 0.225 nan 8.250 nan 0.000 0.459 113 F N -1.019 118.908 119.950 -0.038 0.000 2.834 113 F HA 0.247 4.770 4.527 -0.007 0.000 0.332 113 F C 1.270 177.067 175.800 -0.005 0.000 1.056 113 F CA -0.218 57.769 58.000 -0.022 0.000 1.178 113 F CB 0.467 39.442 39.000 -0.041 0.000 1.037 113 F HN -0.201 nan 8.300 nan 0.000 0.580 114 L N -0.470 120.778 121.223 0.042 0.000 2.701 114 L HA 0.375 4.712 4.340 -0.005 0.000 0.238 114 L C 2.334 179.280 176.870 0.128 0.000 1.106 114 L CA 0.410 55.197 54.840 -0.088 0.000 0.898 114 L CB -0.160 41.392 42.059 -0.844 0.000 1.188 114 L HN 0.106 nan 8.230 nan 0.000 0.508 115 A N 1.862 124.737 122.820 0.091 0.000 1.940 115 A HA -0.243 4.074 4.320 -0.005 0.000 0.219 115 A C 2.268 179.904 177.584 0.087 0.000 1.176 115 A CA 2.093 54.194 52.037 0.106 0.000 0.631 115 A CB -0.391 18.627 19.000 0.030 0.000 0.814 115 A HN 0.536 nan 8.150 nan 0.000 0.446 116 K N -1.844 118.562 120.400 0.010 0.000 2.360 116 K HA -0.123 4.194 4.320 -0.005 0.000 0.201 116 K C 0.798 177.272 176.600 -0.210 0.000 1.046 116 K CA 1.547 57.753 56.287 -0.136 0.000 0.945 116 K CB -0.430 31.915 32.500 -0.258 0.000 0.750 116 K HN 0.538 nan 8.250 nan 0.000 0.464 117 Y N 0.394 120.762 120.300 0.113 0.000 2.485 117 Y HA 0.266 4.812 4.550 -0.005 0.000 0.260 117 Y C 1.271 177.309 175.900 0.230 0.000 1.173 117 Y CA 0.106 58.312 58.100 0.177 0.000 1.252 117 Y CB 1.078 39.676 38.460 0.229 0.000 1.123 117 Y HN 0.347 nan 8.280 nan 0.000 0.524 118 G N -1.324 107.644 108.800 0.279 0.000 2.141 118 G HA2 -0.280 3.678 3.960 -0.005 0.000 0.242 118 G HA3 -0.280 3.678 3.960 -0.005 0.000 0.242 118 G C -0.249 174.768 174.900 0.195 0.000 0.982 118 G CA -0.503 44.704 45.100 0.177 0.000 0.662 118 G HN 0.243 nan 8.290 nan 0.000 0.527 119 W N 1.103 122.427 121.300 0.040 0.000 2.216 119 W HA 0.591 5.249 4.660 -0.003 0.000 0.326 119 W C 1.124 177.647 176.519 0.007 0.000 1.319 119 W CA 0.718 58.073 57.345 0.017 0.000 1.213 119 W CB 0.434 29.908 29.460 0.022 0.000 1.171 119 W HN 0.578 nan 8.180 nan 0.000 0.557 120 K N 0.000 120.495 120.400 0.159 0.000 2.780 120 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 120 K CA 0.000 56.344 56.287 0.096 0.000 0.838 120 K CB 0.000 32.576 32.500 0.126 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543