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 3mka_1_T DATA FIRST_RESID -38 DATA SEQUENCE VDLSSFTDFL RRQAPELLPA SISXXXXXXX XXXQLPHGXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA TIVALKYPGG DATA SEQUENCE VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV AVEFARLYAV DATA SEQUENCE ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL PLLAGYDIHA DATA SEQUENCE SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK KLYSQVTDGD DATA SEQUENCE SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG AVDVPESRIA DATA SEQUENCE ELARAIIESR S 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 -38 V HA 0.000 nan 4.120 nan 0.000 0.244 -38 V C 0.000 176.121 176.094 0.045 0.000 1.182 -38 V CA 0.000 62.320 62.300 0.033 0.000 1.235 -38 V CB 0.000 31.843 31.823 0.034 0.000 1.184 -37 D N 3.739 124.167 120.400 0.046 0.000 2.371 -37 D HA 0.321 4.965 4.640 0.007 0.000 0.256 -37 D C 0.710 177.052 176.300 0.070 0.000 1.193 -37 D CA 0.262 54.298 54.000 0.060 0.000 0.881 -37 D CB 1.319 42.146 40.800 0.046 0.000 1.143 -37 D HN 0.532 nan 8.370 nan 0.000 0.473 -36 L N 2.176 123.456 121.223 0.094 0.000 2.640 -36 L HA 0.103 4.447 4.340 0.007 0.000 0.230 -36 L C 0.686 177.659 176.870 0.173 0.000 1.123 -36 L CA -0.211 54.701 54.840 0.120 0.000 0.900 -36 L CB -0.126 41.997 42.059 0.106 0.000 1.146 -36 L HN 0.412 nan 8.230 nan 0.000 0.484 -35 S N 0.194 115.982 115.700 0.146 0.000 3.614 -35 S HA -0.184 4.290 4.470 0.007 0.000 0.360 -35 S C 0.410 175.203 174.600 0.321 0.000 1.023 -35 S CA 0.911 59.211 58.200 0.166 0.000 1.114 -35 S CB -1.282 61.947 63.200 0.048 0.000 0.907 -35 S HN 0.524 nan 8.310 nan 0.000 0.470 -34 S N -0.169 115.688 115.700 0.261 0.000 2.474 -34 S HA 0.610 5.084 4.470 0.007 0.000 0.321 -34 S C 0.582 175.267 174.600 0.141 0.000 1.080 -34 S CA -0.778 57.553 58.200 0.218 0.000 1.106 -34 S CB 0.470 63.748 63.200 0.130 0.000 0.984 -34 S HN 0.332 nan 8.310 nan 0.000 0.464 -33 F N 4.628 124.477 119.950 -0.169 0.000 2.202 -33 F HA -0.050 4.481 4.527 0.006 0.000 0.301 -33 F C 2.076 177.833 175.800 -0.073 0.000 1.082 -33 F CA 2.079 59.846 58.000 -0.388 0.000 1.313 -33 F CB -0.534 38.119 39.000 -0.578 0.000 1.024 -33 F HN 0.620 nan 8.300 nan 0.000 0.495 -32 T N -0.831 113.621 114.554 -0.169 0.000 2.809 -32 T HA -0.150 4.204 4.350 0.007 0.000 0.260 -32 T C 1.719 176.315 174.700 -0.173 0.000 1.039 -32 T CA 1.281 63.254 62.100 -0.212 0.000 1.141 -32 T CB -0.379 68.443 68.868 -0.077 0.000 0.869 -32 T HN 0.243 nan 8.240 nan 0.000 0.437 -31 D N 0.382 120.743 120.400 -0.066 0.000 2.178 -31 D HA -0.076 4.568 4.640 0.007 0.000 0.201 -31 D C 1.770 178.043 176.300 -0.045 0.000 0.980 -31 D CA 0.686 54.665 54.000 -0.036 0.000 0.842 -31 D CB -0.154 40.661 40.800 0.025 0.000 0.948 -31 D HN 0.320 nan 8.370 nan 0.000 0.472 -30 F N 1.035 120.875 119.950 -0.183 0.000 2.146 -30 F HA -0.073 4.457 4.527 0.006 0.000 0.298 -30 F C 2.215 177.864 175.800 -0.251 0.000 1.096 -30 F CA 0.936 58.826 58.000 -0.184 0.000 1.275 -30 F CB -0.306 38.596 39.000 -0.163 0.000 1.008 -30 F HN -0.105 nan 8.300 nan 0.000 0.480 -29 L N 0.286 121.260 121.223 -0.415 0.000 2.083 -29 L HA -0.208 4.136 4.340 0.007 0.000 0.209 -29 L C 2.732 179.390 176.870 -0.354 0.000 1.083 -29 L CA 1.629 56.196 54.840 -0.456 0.000 0.752 -29 L CB -0.678 41.110 42.059 -0.452 0.000 0.899 -29 L HN 0.178 nan 8.230 nan 0.000 0.433 -28 R N 1.107 121.444 120.500 -0.273 0.000 2.096 -28 R HA -0.170 4.174 4.340 0.007 0.000 0.235 -28 R C 2.219 178.402 176.300 -0.196 0.000 1.127 -28 R CA 1.560 57.546 56.100 -0.191 0.000 0.968 -28 R CB -0.078 30.142 30.300 -0.133 0.000 0.861 -28 R HN 0.411 nan 8.270 nan 0.000 0.440 -27 R N -0.792 119.560 120.500 -0.247 0.000 2.300 -27 R HA 0.079 4.423 4.340 0.007 0.000 0.199 -27 R C 1.124 177.251 176.300 -0.288 0.000 0.920 -27 R CA 0.213 56.179 56.100 -0.225 0.000 1.046 -27 R CB 0.280 30.478 30.300 -0.171 0.000 0.984 -27 R HN 0.301 nan 8.270 nan 0.000 0.493 -26 Q N 0.529 120.077 119.800 -0.420 0.000 2.580 -26 Q HA 0.283 4.627 4.340 0.007 0.000 0.239 -26 Q C 0.420 176.270 176.000 -0.251 0.000 0.873 -26 Q CA 0.862 56.438 55.803 -0.379 0.000 0.951 -26 Q CB 1.026 29.396 28.738 -0.613 0.000 1.172 -26 Q HN 0.277 nan 8.270 nan 0.000 0.616 -25 A N 1.988 124.653 122.820 -0.259 0.000 3.159 -25 A HA 0.481 4.805 4.320 0.007 0.000 0.330 -25 A C -2.165 175.335 177.584 -0.141 0.000 1.032 -25 A CA -1.082 50.861 52.037 -0.157 0.000 0.841 -25 A CB 0.657 19.587 19.000 -0.117 0.000 1.093 -25 A HN -0.103 nan 8.150 nan 0.000 0.478 -24 P HA -0.183 nan 4.420 nan 0.000 0.218 -24 P C 1.437 178.693 177.300 -0.073 0.000 1.149 -24 P CA 1.290 64.329 63.100 -0.102 0.000 0.817 -24 P CB 0.371 32.021 31.700 -0.084 0.000 0.785 -23 E N -0.453 119.712 120.200 -0.058 0.000 2.130 -23 E HA -0.212 4.142 4.350 0.007 0.000 0.196 -23 E C 1.518 178.099 176.600 -0.030 0.000 0.998 -23 E CA 1.035 57.413 56.400 -0.037 0.000 0.806 -23 E CB -0.405 29.279 29.700 -0.028 0.000 0.738 -23 E HN 0.010 nan 8.360 nan 0.000 0.459 -22 L N 0.905 122.106 121.223 -0.038 0.000 2.093 -22 L HA -0.030 4.314 4.340 0.007 0.000 0.208 -22 L C 1.057 177.907 176.870 -0.034 0.000 1.085 -22 L CA 1.058 55.884 54.840 -0.022 0.000 0.755 -22 L CB -0.741 41.311 42.059 -0.010 0.000 0.904 -22 L HN 0.206 nan 8.230 nan 0.000 0.435 -21 L N 1.875 123.058 121.223 -0.065 0.000 2.525 -21 L HA -0.021 4.323 4.340 0.007 0.000 0.278 -21 L C -0.587 176.251 176.870 -0.053 0.000 1.218 -21 L CA -0.803 53.989 54.840 -0.080 0.000 0.878 -21 L CB 0.177 42.178 42.059 -0.098 0.000 1.127 -21 L HN 0.101 nan 8.230 nan 0.000 0.492 -20 P HA -0.114 nan 4.420 nan 0.000 0.217 -20 P C 0.344 177.657 177.300 0.021 0.000 1.150 -20 P CA 0.618 63.708 63.100 -0.016 0.000 0.832 -20 P CB 0.093 31.761 31.700 -0.053 0.000 0.787 -19 A N 0.240 123.060 122.820 -0.001 0.000 2.540 -19 A HA 0.289 4.612 4.320 0.007 0.000 0.239 -19 A C 0.422 178.021 177.584 0.025 0.000 1.061 -19 A CA 0.600 52.657 52.037 0.033 0.000 0.758 -19 A CB -0.370 18.636 19.000 0.011 0.000 0.991 -19 A HN 0.195 nan 8.150 nan 0.000 0.502 -18 S N 0.777 116.500 115.700 0.038 0.000 2.569 -18 S HA 0.813 5.287 4.470 0.007 0.000 0.280 -18 S C -0.659 173.955 174.600 0.023 0.000 1.111 -18 S CA -0.419 57.797 58.200 0.026 0.000 0.887 -18 S CB 1.380 64.598 63.200 0.031 0.000 1.095 -18 S HN 0.747 nan 8.310 nan 0.000 0.476 -17 I N 0.651 121.230 120.570 0.015 0.000 3.149 -17 I HA 0.696 4.870 4.170 0.007 0.000 0.310 -17 I C -0.968 175.155 176.117 0.009 0.000 1.343 -17 I CA 0.093 61.401 61.300 0.012 0.000 0.955 -17 I CB 2.051 40.057 38.000 0.009 0.000 1.309 -17 I HN 0.784 nan 8.210 nan 0.000 0.478 -4 L N 1.371 122.628 121.223 0.056 0.000 2.452 -4 L HA 0.489 4.833 4.340 0.007 0.000 0.267 -4 L C -2.050 174.834 176.870 0.024 0.000 1.188 -4 L CA -1.161 53.708 54.840 0.048 0.000 0.821 -4 L CB -0.419 41.680 42.059 0.066 0.000 1.102 -4 L HN 0.580 nan 8.230 nan 0.000 0.470 -3 P HA 0.237 nan 4.420 nan 0.000 0.268 -3 P C -1.275 176.019 177.300 -0.010 0.000 1.205 -3 P CA 0.308 63.357 63.100 -0.084 0.000 0.771 -3 P CB 0.669 32.350 31.700 -0.032 0.000 0.858 -2 H N 0.228 119.304 119.070 0.011 0.000 2.863 -2 H HA 0.703 5.262 4.556 0.006 0.000 0.274 -2 H C -0.189 175.145 175.328 0.009 0.000 1.457 -2 H CA -0.578 55.475 56.048 0.009 0.000 1.151 -2 H CB 0.131 29.896 29.762 0.005 0.000 1.844 -2 H HN 0.786 nan 8.280 nan 0.000 0.562 302 T N 1.076 115.661 114.554 0.053 0.000 2.879 302 T HA 0.661 5.015 4.350 0.007 0.000 0.290 302 T C -0.874 173.860 174.700 0.055 0.000 0.993 302 T CA -0.026 62.109 62.100 0.058 0.000 0.975 302 T CB 0.746 69.657 68.868 0.072 0.000 0.981 302 T HN 0.535 nan 8.240 nan 0.000 0.439 303 I N 3.410 124.014 120.570 0.056 0.000 2.466 303 I HA 0.571 4.745 4.170 0.007 0.000 0.289 303 I C -0.210 175.950 176.117 0.072 0.000 1.026 303 I CA -1.059 60.276 61.300 0.060 0.000 1.078 303 I CB 1.937 39.970 38.000 0.055 0.000 1.249 303 I HN 0.451 nan 8.210 nan 0.000 0.429 304 V N 2.890 122.852 119.914 0.081 0.000 2.919 304 V HA 1.045 5.169 4.120 0.007 0.000 0.316 304 V C -0.401 175.757 176.094 0.107 0.000 1.077 304 V CA -0.629 61.728 62.300 0.095 0.000 0.977 304 V CB 1.766 33.647 31.823 0.096 0.000 1.039 304 V HN 0.832 nan 8.190 nan 0.000 0.441 305 A N 3.414 126.308 122.820 0.124 0.000 2.517 305 A HA 0.904 5.228 4.320 0.007 0.000 0.297 305 A C -1.212 176.467 177.584 0.159 0.000 1.050 305 A CA -0.516 51.603 52.037 0.136 0.000 0.694 305 A CB 1.555 20.631 19.000 0.126 0.000 1.277 305 A HN 2.124 nan 8.150 nan 0.000 0.400 306 L N -1.107 120.230 121.223 0.190 0.000 2.415 306 L HA 0.791 5.135 4.340 0.007 0.000 0.256 306 L C -0.680 176.350 176.870 0.267 0.000 1.010 306 L CA -0.899 54.081 54.840 0.234 0.000 0.826 306 L CB 1.484 43.723 42.059 0.300 0.000 1.405 306 L HN 0.495 nan 8.230 nan 0.000 0.410 307 K N 1.268 121.837 120.400 0.282 0.000 2.183 307 K HA 0.603 4.927 4.320 0.007 0.000 0.274 307 K C -1.468 175.328 176.600 0.327 0.000 1.009 307 K CA -0.514 55.905 56.287 0.220 0.000 0.888 307 K CB 1.320 33.904 32.500 0.139 0.000 1.078 307 K HN 0.727 nan 8.250 nan 0.000 0.459 308 Y N -0.109 120.287 120.300 0.160 0.000 2.570 308 Y HA 0.550 5.104 4.550 0.006 0.000 0.345 308 Y C -2.920 173.029 175.900 0.080 0.000 1.014 308 Y CA -3.802 54.358 58.100 0.100 0.000 1.063 308 Y CB 0.520 39.025 38.460 0.075 0.000 1.272 308 Y HN 0.402 nan 8.280 nan 0.000 0.477 309 P HA 0.171 nan 4.420 nan 0.000 0.263 309 P C 0.742 178.030 177.300 -0.021 0.000 1.195 309 P CA 1.637 64.767 63.100 0.050 0.000 0.762 309 P CB 0.674 32.435 31.700 0.101 0.000 0.799 310 G N 1.831 110.578 108.800 -0.088 0.000 2.168 310 G HA2 -0.046 3.918 3.960 0.007 0.000 0.263 310 G HA3 -0.046 3.918 3.960 0.007 0.000 0.263 310 G C 0.359 175.138 174.900 -0.202 0.000 0.977 310 G CA -0.091 44.993 45.100 -0.027 0.000 0.659 310 G HN 0.975 nan 8.290 nan 0.000 0.533 311 G N -2.457 105.864 108.800 -0.799 0.000 2.660 311 G HA2 0.718 4.682 3.960 0.007 0.000 0.290 311 G HA3 0.718 4.682 3.960 0.007 0.000 0.290 311 G C -1.591 172.767 174.900 -0.904 0.000 1.432 311 G CA 0.177 44.566 45.100 -1.186 0.000 0.807 311 G HN 1.316 nan 8.290 nan 0.000 0.485 312 V N -0.513 119.284 119.914 -0.195 0.000 2.841 312 V HA 0.821 4.945 4.120 0.007 0.000 0.310 312 V C -1.039 175.231 176.094 0.293 0.000 1.090 312 V CA -0.690 61.667 62.300 0.096 0.000 0.930 312 V CB 1.931 33.807 31.823 0.088 0.000 1.014 312 V HN 1.234 nan 8.190 nan 0.000 0.425 313 V N 7.238 127.332 119.914 0.300 0.000 2.962 313 V HA 0.823 4.947 4.120 0.007 0.000 0.313 313 V C -0.817 175.380 176.094 0.172 0.000 1.099 313 V CA -0.545 61.896 62.300 0.236 0.000 0.971 313 V CB 2.005 33.959 31.823 0.217 0.000 1.028 313 V HN 1.041 nan 8.190 nan 0.000 0.430 314 M N 5.782 125.462 119.600 0.133 0.000 2.378 314 M HA 0.889 5.373 4.480 0.007 0.000 0.289 314 M C -1.325 175.025 176.300 0.084 0.000 1.136 314 M CA -0.254 55.114 55.300 0.112 0.000 0.917 314 M CB 1.959 34.628 32.600 0.115 0.000 1.669 314 M HN 1.054 nan 8.290 nan 0.000 0.461 315 A N 2.649 125.514 122.820 0.076 0.000 2.556 315 A HA 0.999 5.323 4.320 0.007 0.000 0.294 315 A C -0.957 176.658 177.584 0.053 0.000 1.091 315 A CA -0.332 51.740 52.037 0.059 0.000 0.704 315 A CB 1.951 20.991 19.000 0.066 0.000 1.300 315 A HN 1.064 nan 8.150 nan 0.000 0.406 316 G N 0.457 109.279 108.800 0.037 0.000 2.696 316 G HA2 0.578 4.542 3.960 0.007 0.000 0.295 316 G HA3 0.578 4.542 3.960 0.007 0.000 0.295 316 G C -1.083 173.836 174.900 0.032 0.000 1.398 316 G CA -0.172 44.947 45.100 0.032 0.000 0.920 316 G HN 0.919 nan 8.290 nan 0.000 0.492 317 D N -0.480 119.941 120.400 0.034 0.000 2.447 317 D HA 0.246 4.890 4.640 0.007 0.000 0.265 317 D C 0.087 176.397 176.300 0.016 0.000 1.250 317 D CA -0.556 53.462 54.000 0.030 0.000 1.046 317 D CB 1.421 42.238 40.800 0.028 0.000 1.095 317 D HN 0.244 nan 8.370 nan 0.000 0.555 318 R N -0.812 119.692 120.500 0.007 0.000 2.476 318 R HA 0.146 4.490 4.340 0.007 0.000 0.276 318 R C 0.785 177.084 176.300 -0.002 0.000 0.941 318 R CA -0.402 55.698 56.100 0.000 0.000 1.088 318 R CB -0.056 30.239 30.300 -0.008 0.000 1.216 318 R HN 0.483 nan 8.270 nan 0.000 0.533 319 R N 0.774 121.273 120.500 -0.002 0.000 2.531 319 R HA 0.298 4.642 4.340 0.007 0.000 0.273 319 R C -0.702 175.599 176.300 0.002 0.000 1.070 319 R CA 0.119 56.216 56.100 -0.006 0.000 1.112 319 R CB 0.958 31.251 30.300 -0.012 0.000 1.049 319 R HN -0.109 nan 8.270 nan 0.000 0.508 320 S N 1.184 116.877 115.700 -0.012 0.000 2.571 320 S HA 0.456 4.930 4.470 0.007 0.000 0.284 320 S C -1.380 173.182 174.600 -0.064 0.000 1.128 320 S CA -0.596 57.590 58.200 -0.023 0.000 0.970 320 S CB 1.474 64.667 63.200 -0.013 0.000 1.039 320 S HN 0.736 nan 8.310 nan 0.000 0.485 321 T N 1.824 116.299 114.554 -0.131 0.000 2.906 321 T HA 0.626 4.980 4.350 0.007 0.000 0.295 321 T C -1.099 173.417 174.700 -0.307 0.000 1.061 321 T CA -0.829 61.165 62.100 -0.176 0.000 1.000 321 T CB 1.714 70.500 68.868 -0.138 0.000 1.103 321 T HN 0.521 nan 8.240 nan 0.000 0.486 322 Q N 1.137 120.816 119.800 -0.200 0.000 2.464 322 Q HA 0.512 4.856 4.340 0.007 0.000 0.256 322 Q C 0.733 176.666 176.000 -0.112 0.000 1.020 322 Q CA -0.194 55.502 55.803 -0.178 0.000 0.716 322 Q CB 1.139 29.820 28.738 -0.096 0.000 1.230 322 Q HN 1.315 nan 8.270 nan 0.000 0.494 323 G N 2.854 111.593 108.800 -0.102 0.000 2.536 323 G HA2 -0.349 3.615 3.960 0.007 0.000 0.280 323 G HA3 -0.349 3.615 3.960 0.007 0.000 0.280 323 G C 0.506 175.388 174.900 -0.031 0.000 1.152 323 G CA 0.202 45.285 45.100 -0.027 0.000 0.970 323 G HN 0.578 nan 8.290 nan 0.000 0.549 324 N N 0.625 119.312 118.700 -0.021 0.000 2.392 324 N HA 0.163 4.907 4.740 0.007 0.000 0.177 324 N C 1.166 176.659 175.510 -0.029 0.000 1.066 324 N CA 0.409 53.448 53.050 -0.018 0.000 0.895 324 N CB -0.041 38.440 38.487 -0.009 0.000 0.988 324 N HN 0.539 nan 8.380 nan 0.000 0.457 325 M N 0.946 120.524 119.600 -0.036 0.000 2.217 325 M HA 0.201 4.685 4.480 0.007 0.000 0.354 325 M C 0.165 176.437 176.300 -0.048 0.000 1.225 325 M CA 0.043 55.320 55.300 -0.037 0.000 1.137 325 M CB 1.358 33.939 32.600 -0.033 0.000 1.576 325 M HN -0.170 nan 8.290 nan 0.000 0.461 326 I N 2.436 122.982 120.570 -0.039 0.000 2.436 326 I HA -0.014 4.160 4.170 0.007 0.000 0.289 326 I C 1.076 177.170 176.117 -0.038 0.000 1.083 326 I CA 0.080 61.355 61.300 -0.041 0.000 1.372 326 I CB 0.920 38.900 38.000 -0.034 0.000 1.408 326 I HN 0.865 nan 8.210 nan 0.000 0.516 327 S N 3.718 119.391 115.700 -0.045 0.000 2.483 327 S HA 0.255 4.729 4.470 0.007 0.000 0.221 327 S C 0.729 175.315 174.600 -0.023 0.000 1.030 327 S CA -0.013 58.166 58.200 -0.036 0.000 0.925 327 S CB 0.554 63.727 63.200 -0.045 0.000 0.795 327 S HN 0.672 nan 8.310 nan 0.000 0.511 328 G N 0.934 109.721 108.800 -0.022 0.000 2.706 328 G HA2 0.587 4.551 3.960 0.007 0.000 0.297 328 G HA3 0.587 4.551 3.960 0.007 0.000 0.297 328 G C -0.278 174.613 174.900 -0.015 0.000 1.403 328 G CA -1.123 43.970 45.100 -0.011 0.000 0.954 328 G HN 0.256 nan 8.290 nan 0.000 0.500 329 R N -0.038 120.454 120.500 -0.014 0.000 2.549 329 R HA 0.261 4.604 4.340 0.007 0.000 0.344 329 R C 0.001 176.290 176.300 -0.019 0.000 0.979 329 R CA 0.076 56.163 56.100 -0.022 0.000 1.140 329 R CB 0.698 30.979 30.300 -0.032 0.000 1.377 329 R HN 0.468 nan 8.270 nan 0.000 0.541 330 D N 0.244 120.642 120.400 -0.004 0.000 2.500 330 D HA 0.031 4.675 4.640 0.007 0.000 0.217 330 D C 0.270 176.580 176.300 0.016 0.000 1.159 330 D CA -0.248 53.755 54.000 0.005 0.000 0.828 330 D CB 0.193 41.001 40.800 0.013 0.000 1.039 330 D HN -0.096 nan 8.370 nan 0.000 0.512 331 V N 1.676 121.601 119.914 0.018 0.000 2.625 331 V HA -0.106 4.018 4.120 0.007 0.000 0.305 331 V C 0.832 176.932 176.094 0.011 0.000 1.055 331 V CA 0.405 62.723 62.300 0.029 0.000 1.209 331 V CB -0.257 31.583 31.823 0.029 0.000 0.877 331 V HN 0.193 nan 8.190 nan 0.000 0.489 332 R N 4.458 124.964 120.500 0.010 0.000 2.294 332 R HA 0.409 4.753 4.340 0.007 0.000 0.319 332 R C 0.439 176.643 176.300 -0.160 0.000 0.984 332 R CA -0.538 55.500 56.100 -0.103 0.000 0.861 332 R CB 0.713 30.924 30.300 -0.147 0.000 1.104 332 R HN 0.722 nan 8.270 nan 0.000 0.451 333 K N 2.438 122.719 120.400 -0.199 0.000 2.438 333 K HA 0.200 4.524 4.320 0.007 0.000 0.206 333 K C -0.781 175.717 176.600 -0.170 0.000 1.081 333 K CA -0.067 56.156 56.287 -0.107 0.000 1.053 333 K CB 1.638 34.131 32.500 -0.011 0.000 0.908 333 K HN 0.243 nan 8.250 nan 0.000 0.556 334 V N 1.922 121.623 119.914 -0.355 0.000 2.444 334 V HA 0.378 4.501 4.120 0.007 0.000 0.294 334 V C -1.312 174.521 176.094 -0.434 0.000 1.022 334 V CA -0.796 61.371 62.300 -0.222 0.000 0.850 334 V CB 0.874 32.639 31.823 -0.096 0.000 0.992 334 V HN 0.047 nan 8.190 nan 0.000 0.426 335 Y N 3.624 123.973 120.300 0.082 0.000 2.442 335 Y HA 0.573 5.127 4.550 0.007 0.000 0.344 335 Y C 0.188 176.141 175.900 0.089 0.000 0.976 335 Y CA -1.013 57.134 58.100 0.079 0.000 1.040 335 Y CB 1.930 40.439 38.460 0.082 0.000 1.228 335 Y HN 0.465 nan 8.280 nan 0.000 0.451 336 I N 2.953 123.674 120.570 0.252 0.000 2.436 336 I HA 0.047 4.221 4.170 0.007 0.000 0.289 336 I C 0.858 177.074 176.117 0.164 0.000 1.083 336 I CA 0.309 61.708 61.300 0.165 0.000 1.372 336 I CB 0.927 38.989 38.000 0.104 0.000 1.408 336 I HN 0.835 nan 8.210 nan 0.000 0.516 337 T N 0.238 114.890 114.554 0.164 0.000 3.044 337 T HA 0.131 4.485 4.350 0.007 0.000 0.250 337 T C 0.105 174.836 174.700 0.052 0.000 1.081 337 T CA -0.127 62.048 62.100 0.126 0.000 1.040 337 T CB -0.009 68.985 68.868 0.210 0.000 0.962 337 T HN 0.727 nan 8.240 nan 0.000 0.506 338 D N -0.105 120.335 120.400 0.067 0.000 2.792 338 D HA 0.151 4.795 4.640 0.007 0.000 0.335 338 D C -0.683 175.631 176.300 0.024 0.000 1.353 338 D CA -0.553 53.471 54.000 0.041 0.000 0.839 338 D CB 0.543 41.373 40.800 0.050 0.000 1.396 338 D HN -0.161 nan 8.370 nan 0.000 0.479 339 D N -1.171 119.223 120.400 -0.010 0.000 2.178 339 D HA -0.061 4.583 4.640 0.007 0.000 0.201 339 D C 0.299 176.350 176.300 -0.415 0.000 0.980 339 D CA 1.486 55.373 54.000 -0.189 0.000 0.842 339 D CB -0.141 40.546 40.800 -0.189 0.000 0.948 339 D HN 0.321 nan 8.370 nan 0.000 0.472 340 Y N -0.572 119.783 120.300 0.092 0.000 2.696 340 Y HA 0.296 4.850 4.550 0.006 0.000 0.260 340 Y C 0.183 176.193 175.900 0.184 0.000 1.165 340 Y CA -0.340 57.838 58.100 0.130 0.000 1.189 340 Y CB 0.484 39.036 38.460 0.153 0.000 1.180 340 Y HN -0.161 nan 8.280 nan 0.000 0.538 341 T N -2.045 112.658 114.554 0.248 0.000 2.853 341 T HA 0.896 5.250 4.350 0.007 0.000 0.311 341 T C -1.049 173.784 174.700 0.223 0.000 1.307 341 T CA -0.670 61.597 62.100 0.279 0.000 1.019 341 T CB 1.864 70.936 68.868 0.340 0.000 1.264 341 T HN 0.083 nan 8.240 nan 0.000 0.497 342 A N 1.376 124.337 122.820 0.235 0.000 2.539 342 A HA 0.974 5.298 4.320 0.007 0.000 0.296 342 A C -0.119 177.596 177.584 0.220 0.000 1.073 342 A CA -0.628 51.535 52.037 0.210 0.000 0.700 342 A CB 1.669 20.767 19.000 0.163 0.000 1.296 342 A HN 1.752 nan 8.150 nan 0.000 0.405 343 T N -1.233 113.450 114.554 0.216 0.000 2.893 343 T HA 0.785 5.139 4.350 0.007 0.000 0.291 343 T C -0.102 174.689 174.700 0.152 0.000 1.028 343 T CA -0.129 62.075 62.100 0.174 0.000 0.995 343 T CB 1.807 70.760 68.868 0.143 0.000 1.051 343 T HN 1.707 nan 8.240 nan 0.000 0.470 344 G N 1.794 110.661 108.800 0.112 0.000 2.590 344 G HA2 0.683 4.647 3.960 0.007 0.000 0.310 344 G HA3 0.683 4.647 3.960 0.007 0.000 0.310 344 G C -1.022 173.918 174.900 0.068 0.000 1.347 344 G CA -0.946 44.203 45.100 0.083 0.000 0.963 344 G HN 0.904 nan 8.290 nan 0.000 0.494 345 I N 1.356 121.963 120.570 0.062 0.000 2.509 345 I HA 0.648 4.822 4.170 0.007 0.000 0.293 345 I C 0.358 176.485 176.117 0.017 0.000 1.020 345 I CA -0.931 60.383 61.300 0.024 0.000 1.088 345 I CB 2.274 40.282 38.000 0.015 0.000 1.267 345 I HN 0.584 nan 8.210 nan 0.000 0.430 346 A N 3.763 126.576 122.820 -0.011 0.000 2.322 346 A HA 1.007 5.331 4.320 0.007 0.000 0.327 346 A C 0.171 177.734 177.584 -0.036 0.000 1.134 346 A CA 0.062 52.096 52.037 -0.006 0.000 0.831 346 A CB 1.397 20.397 19.000 -0.001 0.000 1.288 346 A HN 1.146 nan 8.150 nan 0.000 0.472 347 G N -0.818 107.971 108.800 -0.019 0.000 2.416 347 G HA2 0.116 4.080 3.960 0.007 0.000 0.203 347 G HA3 0.116 4.080 3.960 0.007 0.000 0.203 347 G C -0.113 174.801 174.900 0.024 0.000 1.227 347 G CA -0.229 44.846 45.100 -0.040 0.000 1.041 347 G HN 1.418 nan 8.290 nan 0.000 0.546 348 T N 1.995 116.561 114.554 0.020 0.000 2.793 348 T HA 0.444 4.798 4.350 0.007 0.000 0.289 348 T C 1.874 176.614 174.700 0.066 0.000 0.956 348 T CA 1.143 63.287 62.100 0.073 0.000 1.177 348 T CB 1.032 69.931 68.868 0.051 0.000 0.897 348 T HN 1.767 nan 8.240 nan 0.000 0.533 349 A N 4.291 127.161 122.820 0.084 0.000 1.915 349 A HA -0.153 4.171 4.320 0.007 0.000 0.220 349 A C 2.575 180.206 177.584 0.079 0.000 1.198 349 A CA 2.157 54.240 52.037 0.076 0.000 0.647 349 A CB -1.179 17.860 19.000 0.063 0.000 0.825 349 A HN 0.960 nan 8.150 nan 0.000 0.456 350 A N -0.900 121.965 122.820 0.074 0.000 1.877 350 A HA 0.001 4.324 4.320 0.007 0.000 0.216 350 A C 2.254 179.902 177.584 0.107 0.000 1.186 350 A CA 1.919 54.004 52.037 0.080 0.000 0.620 350 A CB -1.005 18.035 19.000 0.067 0.000 0.822 350 A HN 0.508 nan 8.150 nan 0.000 0.443 351 V N -0.107 119.871 119.914 0.107 0.000 2.343 351 V HA -0.242 3.882 4.120 0.007 0.000 0.247 351 V C 3.036 179.249 176.094 0.198 0.000 1.051 351 V CA 1.925 64.324 62.300 0.165 0.000 1.036 351 V CB -1.339 30.531 31.823 0.078 0.000 0.654 351 V HN 0.616 nan 8.190 nan 0.000 0.451 352 A N -0.297 122.572 122.820 0.082 0.000 1.902 352 A HA -0.181 4.143 4.320 0.007 0.000 0.217 352 A C 2.486 180.179 177.584 0.181 0.000 1.181 352 A CA 2.064 54.149 52.037 0.080 0.000 0.623 352 A CB -0.800 18.230 19.000 0.050 0.000 0.818 352 A HN 0.360 nan 8.150 nan 0.000 0.443 353 V N 0.251 120.263 119.914 0.163 0.000 2.343 353 V HA -0.254 3.870 4.120 0.007 0.000 0.247 353 V C 2.194 178.356 176.094 0.114 0.000 1.051 353 V CA 2.754 65.138 62.300 0.141 0.000 1.036 353 V CB -0.625 31.265 31.823 0.112 0.000 0.654 353 V HN 0.720 nan 8.190 nan 0.000 0.451 354 E N -0.710 119.579 120.200 0.148 0.000 2.077 354 E HA -0.216 4.138 4.350 0.007 0.000 0.193 354 E C 2.050 178.721 176.600 0.118 0.000 0.989 354 E CA 1.719 58.186 56.400 0.111 0.000 0.800 354 E CB -0.274 29.493 29.700 0.113 0.000 0.746 354 E HN 0.677 nan 8.360 nan 0.000 0.452 355 F N 0.962 120.924 119.950 0.021 0.000 2.134 355 F HA -0.185 4.346 4.527 0.007 0.000 0.299 355 F C 2.432 178.258 175.800 0.044 0.000 1.097 355 F CA 1.274 59.285 58.000 0.018 0.000 1.264 355 F CB -0.547 38.441 39.000 -0.019 0.000 1.001 355 F HN -0.004 nan 8.300 nan 0.000 0.479 356 A N -0.341 122.619 122.820 0.232 0.000 1.902 356 A HA -0.217 4.107 4.320 0.007 0.000 0.217 356 A C 2.300 179.925 177.584 0.067 0.000 1.181 356 A CA 1.786 53.923 52.037 0.166 0.000 0.623 356 A CB -0.761 18.337 19.000 0.164 0.000 0.818 356 A HN 0.329 nan 8.150 nan 0.000 0.443 357 R N -1.048 119.443 120.500 -0.015 0.000 2.081 357 R HA -0.106 4.238 4.340 0.007 0.000 0.235 357 R C 2.049 178.334 176.300 -0.026 0.000 1.131 357 R CA 1.576 57.639 56.100 -0.063 0.000 0.960 357 R CB -0.357 29.898 30.300 -0.075 0.000 0.856 357 R HN 0.447 nan 8.270 nan 0.000 0.436 358 L N -0.146 121.084 121.223 0.013 0.000 2.056 358 L HA -0.161 4.183 4.340 0.007 0.000 0.207 358 L C 1.957 178.868 176.870 0.068 0.000 1.078 358 L CA 1.684 56.544 54.840 0.034 0.000 0.749 358 L CB -0.752 41.301 42.059 -0.009 0.000 0.901 358 L HN 0.200 nan 8.230 nan 0.000 0.433 359 Y N 0.169 120.447 120.300 -0.037 0.000 2.224 359 Y HA -0.167 4.387 4.550 0.007 0.000 0.289 359 Y C 2.345 178.234 175.900 -0.019 0.000 1.146 359 Y CA 1.420 59.507 58.100 -0.022 0.000 1.182 359 Y CB -0.582 37.879 38.460 0.002 0.000 0.983 359 Y HN 0.253 nan 8.280 nan 0.000 0.524 360 A N -0.995 121.793 122.820 -0.054 0.000 1.930 360 A HA -0.104 4.220 4.320 0.007 0.000 0.217 360 A C 2.371 179.854 177.584 -0.167 0.000 1.175 360 A CA 1.781 53.737 52.037 -0.136 0.000 0.627 360 A CB -1.209 17.759 19.000 -0.054 0.000 0.815 360 A HN 0.299 nan 8.150 nan 0.000 0.443 361 V N 0.027 119.837 119.914 -0.173 0.000 2.358 361 V HA -0.244 3.880 4.120 0.007 0.000 0.246 361 V C 2.557 178.512 176.094 -0.232 0.000 1.047 361 V CA 2.372 64.509 62.300 -0.271 0.000 1.035 361 V CB -0.645 30.897 31.823 -0.469 0.000 0.658 361 V HN 0.796 nan 8.190 nan 0.000 0.452 362 E N -0.009 120.105 120.200 -0.142 0.000 2.118 362 E HA -0.256 4.098 4.350 0.007 0.000 0.195 362 E C 1.949 178.524 176.600 -0.042 0.000 0.992 362 E CA 1.532 57.912 56.400 -0.032 0.000 0.804 362 E CB -0.205 29.501 29.700 0.011 0.000 0.741 362 E HN 0.373 nan 8.360 nan 0.000 0.458 363 L N 0.938 122.051 121.223 -0.184 0.000 2.023 363 L HA -0.052 4.292 4.340 0.007 0.000 0.205 363 L C 2.377 179.239 176.870 -0.013 0.000 1.073 363 L CA 2.094 56.840 54.840 -0.158 0.000 0.745 363 L CB -0.816 41.059 42.059 -0.306 0.000 0.900 363 L HN 0.258 nan 8.230 nan 0.000 0.435 364 E N -1.799 118.379 120.200 -0.036 0.000 2.204 364 E HA -0.281 4.073 4.350 0.007 0.000 0.194 364 E C 2.111 178.740 176.600 0.048 0.000 0.989 364 E CA 0.922 57.321 56.400 -0.002 0.000 0.824 364 E CB 0.042 29.716 29.700 -0.043 0.000 0.756 364 E HN 0.595 nan 8.360 nan 0.000 0.477 365 H N -1.110 117.925 119.070 -0.058 0.000 2.326 365 H HA -0.171 4.389 4.556 0.007 0.000 0.301 365 H C 1.797 177.138 175.328 0.022 0.000 1.081 365 H CA 2.050 58.073 56.048 -0.042 0.000 1.334 365 H CB -0.242 29.501 29.762 -0.032 0.000 1.385 365 H HN 0.260 nan 8.280 nan 0.000 0.504 366 Y N 1.053 121.412 120.300 0.098 0.000 2.224 366 Y HA -0.172 4.382 4.550 0.007 0.000 0.289 366 Y C 2.590 178.473 175.900 -0.028 0.000 1.146 366 Y CA 1.909 60.024 58.100 0.025 0.000 1.182 366 Y CB -0.074 38.407 38.460 0.035 0.000 0.983 366 Y HN 0.406 nan 8.280 nan 0.000 0.524 367 E N 0.177 120.468 120.200 0.153 0.000 2.077 367 E HA -0.222 4.132 4.350 0.007 0.000 0.193 367 E C 2.027 178.594 176.600 -0.056 0.000 0.989 367 E CA 1.377 57.820 56.400 0.071 0.000 0.800 367 E CB -0.034 29.715 29.700 0.081 0.000 0.746 367 E HN 0.471 nan 8.360 nan 0.000 0.452 368 K N 0.161 120.510 120.400 -0.085 0.000 2.057 368 K HA -0.101 4.223 4.320 0.007 0.000 0.206 368 K C 2.292 178.778 176.600 -0.190 0.000 1.050 368 K CA 1.069 57.280 56.287 -0.126 0.000 0.935 368 K CB -0.074 32.347 32.500 -0.132 0.000 0.715 368 K HN 0.215 nan 8.250 nan 0.000 0.439 369 L N 0.851 121.907 121.223 -0.278 0.000 2.093 369 L HA -0.135 4.209 4.340 0.007 0.000 0.208 369 L C 1.749 178.445 176.870 -0.290 0.000 1.085 369 L CA 1.016 55.674 54.840 -0.304 0.000 0.755 369 L CB -0.088 41.747 42.059 -0.372 0.000 0.904 369 L HN 0.138 nan 8.230 nan 0.000 0.435 370 E N -0.501 119.476 120.200 -0.372 0.000 2.498 370 E HA 0.123 4.477 4.350 0.007 0.000 0.203 370 E C 1.495 177.987 176.600 -0.180 0.000 1.013 370 E CA 0.699 56.894 56.400 -0.341 0.000 0.927 370 E CB 0.792 30.117 29.700 -0.625 0.000 1.012 370 E HN 0.406 nan 8.360 nan 0.000 0.482 371 G N 1.406 110.127 108.800 -0.130 0.000 2.196 371 G HA2 -0.288 3.676 3.960 0.007 0.000 0.268 371 G HA3 -0.288 3.676 3.960 0.007 0.000 0.268 371 G C 0.255 175.149 174.900 -0.011 0.000 0.975 371 G CA 0.834 45.898 45.100 -0.060 0.000 0.648 371 G HN 0.303 nan 8.290 nan 0.000 0.538 372 V N 1.342 121.264 119.914 0.012 0.000 2.888 372 V HA 0.761 4.885 4.120 0.007 0.000 0.309 372 V C -2.201 174.000 176.094 0.178 0.000 1.114 372 V CA -1.562 60.790 62.300 0.087 0.000 0.940 372 V CB 2.674 34.548 31.823 0.085 0.000 1.021 372 V HN 0.087 nan 8.190 nan 0.000 0.426 373 P HA 0.192 nan 4.420 nan 0.000 0.274 373 P C -0.699 176.712 177.300 0.185 0.000 1.246 373 P CA -0.390 62.825 63.100 0.193 0.000 0.795 373 P CB 0.756 32.546 31.700 0.151 0.000 1.006 374 L N 1.887 123.145 121.223 0.059 0.000 2.461 374 L HA 0.120 4.464 4.340 0.007 0.000 0.272 374 L C 1.447 178.311 176.870 -0.010 0.000 1.197 374 L CA 0.592 55.352 54.840 -0.133 0.000 0.836 374 L CB -0.435 41.437 42.059 -0.311 0.000 1.105 374 L HN 0.564 nan 8.230 nan 0.000 0.477 375 T N -0.174 114.370 114.554 -0.017 0.000 2.802 375 T HA 0.017 4.371 4.350 0.007 0.000 0.305 375 T C 1.231 175.959 174.700 0.046 0.000 1.053 375 T CA -0.118 62.021 62.100 0.066 0.000 1.058 375 T CB 0.144 69.033 68.868 0.036 0.000 0.988 375 T HN 0.396 nan 8.240 nan 0.000 0.539 376 F N 1.766 121.718 119.950 0.004 0.000 2.095 376 F HA -0.010 4.521 4.527 0.006 0.000 0.298 376 F C 2.644 178.404 175.800 -0.067 0.000 1.104 376 F CA 1.842 59.832 58.000 -0.017 0.000 1.232 376 F CB -1.095 37.893 39.000 -0.020 0.000 0.987 376 F HN 0.775 nan 8.300 nan 0.000 0.475 377 A N 0.086 122.857 122.820 -0.082 0.000 1.940 377 A HA -0.125 4.199 4.320 0.007 0.000 0.219 377 A C 2.500 179.910 177.584 -0.291 0.000 1.176 377 A CA 1.825 53.732 52.037 -0.217 0.000 0.631 377 A CB -1.806 17.135 19.000 -0.098 0.000 0.814 377 A HN 0.512 nan 8.150 nan 0.000 0.446 378 G N -0.473 108.200 108.800 -0.211 0.000 2.408 378 G HA2 -0.188 3.776 3.960 0.007 0.000 0.217 378 G HA3 -0.188 3.776 3.960 0.007 0.000 0.217 378 G C 1.638 176.390 174.900 -0.246 0.000 1.150 378 G CA 0.975 45.942 45.100 -0.221 0.000 0.776 378 G HN 0.602 nan 8.290 nan 0.000 0.542 379 K N -0.100 120.134 120.400 -0.277 0.000 2.097 379 K HA 0.082 4.406 4.320 0.007 0.000 0.205 379 K C 2.352 178.851 176.600 -0.169 0.000 1.050 379 K CA 0.669 56.833 56.287 -0.205 0.000 0.938 379 K CB -0.166 32.198 32.500 -0.227 0.000 0.718 379 K HN 0.321 nan 8.250 nan 0.000 0.442 380 I N 1.595 121.930 120.570 -0.393 0.000 2.163 380 I HA -0.288 3.886 4.170 0.007 0.000 0.240 380 I C 2.355 178.313 176.117 -0.265 0.000 1.081 380 I CA 0.978 62.069 61.300 -0.347 0.000 1.353 380 I CB -0.338 37.257 38.000 -0.675 0.000 1.054 380 I HN 0.237 nan 8.210 nan 0.000 0.407 381 N N 0.780 119.271 118.700 -0.348 0.000 2.205 381 N HA -0.226 4.518 4.740 0.007 0.000 0.186 381 N C 1.995 177.463 175.510 -0.070 0.000 1.015 381 N CA 1.360 54.282 53.050 -0.214 0.000 0.862 381 N CB -0.035 38.346 38.487 -0.175 0.000 0.986 381 N HN 0.204 nan 8.380 nan 0.000 0.429 382 R N 0.546 121.013 120.500 -0.055 0.000 2.062 382 R HA 0.000 4.344 4.340 0.007 0.000 0.229 382 R C 2.164 178.491 176.300 0.045 0.000 1.128 382 R CA 0.611 56.722 56.100 0.018 0.000 0.960 382 R CB -0.721 29.601 30.300 0.036 0.000 0.855 382 R HN 0.121 nan 8.270 nan 0.000 0.432 383 L N 0.432 121.662 121.223 0.011 0.000 2.042 383 L HA -0.039 4.305 4.340 0.007 0.000 0.210 383 L C 2.045 178.727 176.870 -0.313 0.000 1.076 383 L CA 2.225 56.879 54.840 -0.310 0.000 0.749 383 L CB -1.028 40.593 42.059 -0.731 0.000 0.893 383 L HN 0.282 nan 8.230 nan 0.000 0.432 384 A N -0.505 122.252 122.820 -0.104 0.000 1.940 384 A HA -0.213 4.111 4.320 0.007 0.000 0.219 384 A C 2.277 179.922 177.584 0.101 0.000 1.176 384 A CA 2.189 54.313 52.037 0.146 0.000 0.631 384 A CB -0.844 18.402 19.000 0.411 0.000 0.814 384 A HN 0.510 nan 8.150 nan 0.000 0.446 385 I N -0.816 119.793 120.570 0.064 0.000 2.252 385 I HA -0.276 3.898 4.170 0.007 0.000 0.245 385 I C 2.723 178.867 176.117 0.045 0.000 1.102 385 I CA 1.361 62.697 61.300 0.060 0.000 1.385 385 I CB -0.249 37.778 38.000 0.044 0.000 1.064 385 I HN 0.331 nan 8.210 nan 0.000 0.414 386 M N -0.494 119.118 119.600 0.021 0.000 2.117 386 M HA -0.193 4.291 4.480 0.007 0.000 0.262 386 M C 2.401 178.810 176.300 0.182 0.000 1.065 386 M CA 1.526 56.839 55.300 0.023 0.000 1.114 386 M CB -0.437 32.135 32.600 -0.047 0.000 1.361 386 M HN 0.098 nan 8.290 nan 0.000 0.408 387 V N 0.235 120.239 119.914 0.151 0.000 2.223 387 V HA -0.298 3.825 4.120 0.007 0.000 0.244 387 V C 2.483 178.652 176.094 0.125 0.000 1.045 387 V CA 1.992 64.375 62.300 0.138 0.000 1.000 387 V CB -0.821 30.991 31.823 -0.019 0.000 0.635 387 V HN 0.482 nan 8.190 nan 0.000 0.445 388 R N 0.435 121.000 120.500 0.108 0.000 2.133 388 R HA -0.184 4.160 4.340 0.007 0.000 0.247 388 R C 1.999 178.347 176.300 0.080 0.000 1.151 388 R CA 1.881 58.038 56.100 0.094 0.000 0.971 388 R CB -0.805 29.554 30.300 0.098 0.000 0.866 388 R HN 0.576 nan 8.270 nan 0.000 0.447 389 G N -0.472 108.376 108.800 0.080 0.000 2.990 389 G HA2 -0.179 3.784 3.960 0.007 0.000 0.206 389 G HA3 -0.179 3.784 3.960 0.007 0.000 0.206 389 G C 0.773 175.722 174.900 0.082 0.000 1.169 389 G CA 0.226 45.362 45.100 0.061 0.000 0.819 389 G HN 0.385 nan 8.290 nan 0.000 0.517 390 N N -0.636 118.136 118.700 0.121 0.000 2.159 390 N HA 0.078 4.822 4.740 0.007 0.000 0.217 390 N C 1.710 177.267 175.510 0.077 0.000 1.223 390 N CA -0.359 52.776 53.050 0.141 0.000 0.896 390 N CB 0.114 38.776 38.487 0.292 0.000 1.064 390 N HN 0.080 nan 8.380 nan 0.000 0.518 391 L N 1.002 122.260 121.223 0.057 0.000 2.021 391 L HA -0.073 4.271 4.340 0.007 0.000 0.215 391 L C 2.021 178.906 176.870 0.025 0.000 1.074 391 L CA 2.278 57.138 54.840 0.033 0.000 0.760 391 L CB -1.040 41.038 42.059 0.032 0.000 0.889 391 L HN 0.202 nan 8.230 nan 0.000 0.433 392 A N -0.638 122.198 122.820 0.027 0.000 1.883 392 A HA -0.142 4.182 4.320 0.007 0.000 0.217 392 A C 2.428 180.025 177.584 0.021 0.000 1.186 392 A CA 2.100 54.149 52.037 0.020 0.000 0.624 392 A CB -1.245 17.767 19.000 0.019 0.000 0.822 392 A HN 0.616 nan 8.150 nan 0.000 0.444 393 A N -0.530 122.308 122.820 0.031 0.000 2.015 393 A HA 0.269 4.593 4.320 0.007 0.000 0.219 393 A C 2.385 179.982 177.584 0.021 0.000 1.163 393 A CA 1.700 53.757 52.037 0.033 0.000 0.646 393 A CB -0.756 18.276 19.000 0.054 0.000 0.806 393 A HN 1.017 nan 8.150 nan 0.000 0.448 394 A N -0.778 122.050 122.820 0.014 0.000 1.969 394 A HA -0.038 4.286 4.320 0.007 0.000 0.218 394 A C 2.059 179.637 177.584 -0.010 0.000 1.169 394 A CA 1.587 53.619 52.037 -0.008 0.000 0.635 394 A CB -0.408 18.582 19.000 -0.017 0.000 0.810 394 A HN 0.419 nan 8.150 nan 0.000 0.445 395 M N -0.440 119.159 119.600 -0.001 0.000 2.296 395 M HA -0.074 4.410 4.480 0.007 0.000 0.265 395 M C 1.196 177.495 176.300 -0.002 0.000 1.064 395 M CA 1.110 56.409 55.300 -0.003 0.000 1.109 395 M CB -0.974 31.627 32.600 0.001 0.000 1.396 395 M HN 0.507 nan 8.290 nan 0.000 0.430 396 Q N -0.527 119.275 119.800 0.003 0.000 2.201 396 Q HA 0.326 4.670 4.340 0.007 0.000 0.217 396 Q C 1.047 177.052 176.000 0.007 0.000 0.860 396 Q CA 0.284 56.091 55.803 0.006 0.000 0.984 396 Q CB 0.470 29.214 28.738 0.011 0.000 1.095 396 Q HN 0.670 nan 8.270 nan 0.000 0.477 397 G N 0.896 109.696 108.800 -0.001 0.000 2.258 397 G HA2 -0.284 3.680 3.960 0.007 0.000 0.233 397 G HA3 -0.284 3.680 3.960 0.007 0.000 0.233 397 G C 0.389 175.291 174.900 0.003 0.000 1.006 397 G CA -0.376 44.724 45.100 -0.001 0.000 0.620 397 G HN 0.353 nan 8.290 nan 0.000 0.511 398 L N 1.761 122.991 121.223 0.011 0.000 2.672 398 L HA 0.457 4.801 4.340 0.007 0.000 0.238 398 L C 0.815 177.677 176.870 -0.013 0.000 1.392 398 L CA -0.522 54.328 54.840 0.018 0.000 1.238 398 L CB -0.064 42.020 42.059 0.042 0.000 1.548 398 L HN 0.346 nan 8.230 nan 0.000 0.423 399 L N 1.506 122.704 121.223 -0.042 0.000 2.349 399 L HA 0.600 4.944 4.340 0.007 0.000 0.275 399 L C 0.176 176.959 176.870 -0.146 0.000 1.115 399 L CA 0.105 54.894 54.840 -0.086 0.000 0.820 399 L CB 1.121 43.132 42.059 -0.080 0.000 1.135 399 L HN 0.234 nan 8.230 nan 0.000 0.445 400 A N 5.818 128.489 122.820 -0.248 0.000 2.522 400 A HA 0.575 4.899 4.320 0.007 0.000 0.285 400 A C -1.429 175.965 177.584 -0.317 0.000 1.198 400 A CA -0.395 51.411 52.037 -0.386 0.000 0.742 400 A CB 0.476 18.936 19.000 -0.901 0.000 1.176 400 A HN 0.596 nan 8.150 nan 0.000 0.444 401 L N 5.458 126.576 121.223 -0.175 0.000 2.272 401 L HA 0.489 4.833 4.340 0.007 0.000 0.284 401 L C -2.137 174.698 176.870 -0.058 0.000 1.045 401 L CA -1.500 53.285 54.840 -0.092 0.000 0.842 401 L CB 1.391 43.426 42.059 -0.041 0.000 1.224 401 L HN 0.459 nan 8.230 nan 0.000 0.430 402 P HA 0.307 nan 4.420 nan 0.000 0.282 402 P C -1.443 175.951 177.300 0.155 0.000 1.259 402 P CA -0.736 62.356 63.100 -0.014 0.000 0.826 402 P CB 2.307 33.903 31.700 -0.173 0.000 1.064 403 L N 2.436 123.742 121.223 0.139 0.000 2.381 403 L HA 0.535 4.879 4.340 0.007 0.000 0.274 403 L C -1.247 175.740 176.870 0.196 0.000 0.988 403 L CA -0.907 54.047 54.840 0.189 0.000 0.824 403 L CB 1.456 43.591 42.059 0.127 0.000 1.263 403 L HN 0.206 nan 8.230 nan 0.000 0.410 404 L N 4.976 126.358 121.223 0.265 0.000 2.322 404 L HA 0.942 5.286 4.340 0.007 0.000 0.281 404 L C -0.753 176.277 176.870 0.267 0.000 1.014 404 L CA -0.054 54.942 54.840 0.261 0.000 0.815 404 L CB 1.568 43.816 42.059 0.314 0.000 1.247 404 L HN 0.764 nan 8.230 nan 0.000 0.421 405 A N 3.315 126.290 122.820 0.258 0.000 2.355 405 A HA 0.955 5.279 4.320 0.007 0.000 0.317 405 A C -0.355 177.400 177.584 0.286 0.000 1.094 405 A CA 0.117 52.297 52.037 0.239 0.000 0.764 405 A CB 1.372 20.483 19.000 0.185 0.000 1.230 405 A HN 0.989 nan 8.150 nan 0.000 0.448 406 G N -0.412 108.535 108.800 0.245 0.000 2.677 406 G HA2 0.528 4.492 3.960 0.007 0.000 0.291 406 G HA3 0.528 4.492 3.960 0.007 0.000 0.291 406 G C -2.054 172.871 174.900 0.042 0.000 1.435 406 G CA -0.435 44.812 45.100 0.247 0.000 0.826 406 G HN 0.926 nan 8.290 nan 0.000 0.491 407 Y N 0.863 121.161 120.300 -0.004 0.000 2.364 407 Y HA 0.581 5.135 4.550 0.006 0.000 0.340 407 Y C -1.036 174.735 175.900 -0.215 0.000 0.975 407 Y CA -0.834 57.209 58.100 -0.095 0.000 1.089 407 Y CB 2.267 40.775 38.460 0.079 0.000 1.192 407 Y HN 0.451 nan 8.280 nan 0.000 0.454 408 D N 6.360 126.330 120.400 -0.716 0.000 2.329 408 D HA 0.138 4.782 4.640 0.007 0.000 0.232 408 D C 1.111 177.089 176.300 -0.537 0.000 1.088 408 D CA -0.315 53.376 54.000 -0.515 0.000 0.835 408 D CB 0.777 41.295 40.800 -0.470 0.000 1.078 408 D HN 0.710 nan 8.370 nan 0.000 0.495 409 I N 1.388 121.698 120.570 -0.434 0.000 2.315 409 I HA -0.163 4.011 4.170 0.007 0.000 0.248 409 I C 0.863 176.789 176.117 -0.319 0.000 1.117 409 I CA 1.095 62.165 61.300 -0.385 0.000 1.404 409 I CB -0.390 37.248 38.000 -0.603 0.000 1.071 409 I HN 0.336 nan 8.210 nan 0.000 0.419 410 H N 1.741 120.741 119.070 -0.116 0.000 2.547 410 H HA 0.443 5.003 4.556 0.007 0.000 0.266 410 H C 1.279 176.552 175.328 -0.091 0.000 0.988 410 H CA 0.000 56.003 56.048 -0.076 0.000 1.147 410 H CB -0.030 29.706 29.762 -0.043 0.000 1.365 410 H HN 0.478 nan 8.280 nan 0.000 0.589 411 A N 0.896 123.667 122.820 -0.081 0.000 2.498 411 A HA 0.061 4.385 4.320 0.007 0.000 0.239 411 A C 1.597 179.135 177.584 -0.076 0.000 1.068 411 A CA 0.223 52.192 52.037 -0.114 0.000 0.766 411 A CB 0.258 19.111 19.000 -0.245 0.000 1.003 411 A HN 0.506 nan 8.150 nan 0.000 0.497 412 S N 0.960 116.628 115.700 -0.052 0.000 2.382 412 S HA -0.100 4.374 4.470 0.007 0.000 0.228 412 S C 0.574 175.151 174.600 -0.038 0.000 1.027 412 S CA 1.306 59.487 58.200 -0.031 0.000 0.991 412 S CB -0.233 62.954 63.200 -0.022 0.000 0.823 412 S HN 0.839 nan 8.310 nan 0.000 0.469 413 D N 1.729 122.093 120.400 -0.060 0.000 2.375 413 D HA 0.331 4.975 4.640 0.007 0.000 0.247 413 D C -1.894 174.359 176.300 -0.079 0.000 1.061 413 D CA -2.520 51.449 54.000 -0.052 0.000 0.834 413 D CB 2.171 42.946 40.800 -0.041 0.000 1.247 413 D HN -0.060 nan 8.370 nan 0.000 0.489 414 P HA -0.154 nan 4.420 nan 0.000 0.216 414 P C 1.013 178.314 177.300 0.001 0.000 1.153 414 P CA 1.115 64.222 63.100 0.012 0.000 0.848 414 P CB 0.569 32.313 31.700 0.074 0.000 0.787 415 Q N 0.644 120.440 119.800 -0.008 0.000 2.124 415 Q HA -0.081 4.263 4.340 0.007 0.000 0.202 415 Q C 2.250 178.211 176.000 -0.065 0.000 0.977 415 Q CA 2.014 57.808 55.803 -0.016 0.000 0.850 415 Q CB -1.404 27.332 28.738 -0.003 0.000 0.901 415 Q HN 0.450 nan 8.270 nan 0.000 0.429 416 S N -0.601 115.046 115.700 -0.089 0.000 2.593 416 S HA 0.279 4.753 4.470 0.007 0.000 0.217 416 S C 1.797 176.271 174.600 -0.210 0.000 0.966 416 S CA 0.388 58.520 58.200 -0.113 0.000 0.914 416 S CB 0.117 63.266 63.200 -0.085 0.000 0.776 416 S HN 0.287 nan 8.310 nan 0.000 0.523 417 A N 1.842 124.471 122.820 -0.318 0.000 1.933 417 A HA 0.310 4.634 4.320 0.007 0.000 0.218 417 A C 1.572 178.788 177.584 -0.613 0.000 1.175 417 A CA 0.896 52.554 52.037 -0.632 0.000 0.628 417 A CB -1.510 16.746 19.000 -1.240 0.000 0.814 417 A HN 0.716 nan 8.150 nan 0.000 0.444 418 G N -0.051 108.530 108.800 -0.365 0.000 2.432 418 G HA2 0.427 4.390 3.960 0.007 0.000 0.239 418 G HA3 0.427 4.390 3.960 0.007 0.000 0.239 418 G C -0.069 174.696 174.900 -0.225 0.000 1.291 418 G CA -0.395 44.573 45.100 -0.220 0.000 0.863 418 G HN 0.358 nan 8.290 nan 0.000 0.560 419 R N 1.081 121.454 120.500 -0.211 0.000 2.744 419 R HA 0.512 4.856 4.340 0.007 0.000 0.279 419 R C -0.963 175.351 176.300 0.025 0.000 0.977 419 R CA -0.776 55.224 56.100 -0.166 0.000 0.906 419 R CB 2.314 32.325 30.300 -0.481 0.000 1.197 419 R HN 0.463 nan 8.270 nan 0.000 0.463 420 I N 1.807 122.419 120.570 0.070 0.000 2.499 420 I HA 0.401 4.575 4.170 0.007 0.000 0.288 420 I C -0.709 175.479 176.117 0.117 0.000 1.048 420 I CA -1.051 60.313 61.300 0.108 0.000 1.062 420 I CB 2.470 40.507 38.000 0.060 0.000 1.238 420 I HN 0.101 nan 8.210 nan 0.000 0.426 421 V N 4.495 124.498 119.914 0.148 0.000 2.577 421 V HA 0.496 4.620 4.120 0.007 0.000 0.303 421 V C -0.126 175.961 176.094 -0.012 0.000 1.042 421 V CA -0.545 61.794 62.300 0.064 0.000 0.872 421 V CB 2.003 33.884 31.823 0.097 0.000 0.998 421 V HN 0.853 nan 8.190 nan 0.000 0.423 422 S N 3.571 119.179 115.700 -0.154 0.000 2.621 422 S HA 0.894 5.368 4.470 0.007 0.000 0.302 422 S C -1.078 173.288 174.600 -0.390 0.000 1.093 422 S CA -0.648 57.489 58.200 -0.105 0.000 1.017 422 S CB 1.798 64.971 63.200 -0.045 0.000 1.077 422 S HN 0.350 nan 8.310 nan 0.000 0.517 423 F N 0.898 120.878 119.950 0.051 0.000 2.540 423 F HA 0.427 4.958 4.527 0.007 0.000 0.317 423 F C 0.068 175.873 175.800 0.008 0.000 1.104 423 F CA -0.814 57.219 58.000 0.055 0.000 0.913 423 F CB 1.764 40.791 39.000 0.046 0.000 1.170 423 F HN 0.751 nan 8.300 nan 0.000 0.450 424 D N 1.246 121.719 120.400 0.122 0.000 2.387 424 D HA 0.430 5.074 4.640 0.007 0.000 0.251 424 D C 0.905 177.254 176.300 0.082 0.000 1.141 424 D CA -0.560 53.476 54.000 0.059 0.000 0.987 424 D CB 1.001 41.803 40.800 0.003 0.000 1.116 424 D HN 0.540 nan 8.370 nan 0.000 0.491 425 A N 0.073 122.914 122.820 0.035 0.000 2.125 425 A HA 0.116 4.439 4.320 0.007 0.000 0.219 425 A C 1.903 179.511 177.584 0.041 0.000 1.156 425 A CA 1.560 53.612 52.037 0.024 0.000 0.671 425 A CB -1.019 17.980 19.000 -0.001 0.000 0.794 425 A HN 0.680 nan 8.150 nan 0.000 0.459 426 A N -2.259 120.591 122.820 0.050 0.000 2.308 426 A HA 0.453 4.777 4.320 0.007 0.000 0.217 426 A C 1.699 179.341 177.584 0.096 0.000 1.216 426 A CA 1.053 53.123 52.037 0.055 0.000 0.864 426 A CB -0.570 18.448 19.000 0.030 0.000 0.902 426 A HN 1.742 nan 8.150 nan 0.000 0.499 427 G N -1.440 107.450 108.800 0.151 0.000 2.194 427 G HA2 -0.060 3.904 3.960 0.007 0.000 0.236 427 G HA3 -0.060 3.904 3.960 0.007 0.000 0.236 427 G C 0.809 175.899 174.900 0.317 0.000 0.987 427 G CA 0.122 45.378 45.100 0.260 0.000 0.635 427 G HN 1.473 nan 8.290 nan 0.000 0.520 428 G N 0.810 109.692 108.800 0.138 0.000 2.353 428 G HA2 0.412 4.376 3.960 0.007 0.000 0.239 428 G HA3 0.412 4.376 3.960 0.007 0.000 0.239 428 G C 0.568 175.441 174.900 -0.044 0.000 1.295 428 G CA 0.590 45.676 45.100 -0.024 0.000 0.884 428 G HN 1.074 nan 8.290 nan 0.000 0.537 429 W N 1.832 123.037 121.300 -0.159 0.000 2.781 429 W HA 0.674 5.338 4.660 0.006 0.000 0.345 429 W C -1.016 175.313 176.519 -0.316 0.000 1.085 429 W CA -1.664 55.397 57.345 -0.473 0.000 1.198 429 W CB 1.445 30.528 29.460 -0.627 0.000 1.423 429 W HN 0.471 nan 8.180 nan 0.000 0.532 430 N N 1.207 119.790 118.700 -0.195 0.000 2.287 430 N HA 0.452 5.196 4.740 0.007 0.000 0.289 430 N C -1.945 173.575 175.510 0.017 0.000 1.066 430 N CA -0.557 52.402 53.050 -0.151 0.000 0.841 430 N CB 2.103 40.474 38.487 -0.192 0.000 1.599 430 N HN 0.469 nan 8.380 nan 0.000 0.476 431 I N 2.223 122.854 120.570 0.101 0.000 2.304 431 I HA 0.195 4.369 4.170 0.007 0.000 0.291 431 I C 0.075 176.202 176.117 0.018 0.000 1.018 431 I CA -0.642 60.730 61.300 0.120 0.000 1.260 431 I CB 0.969 39.096 38.000 0.211 0.000 1.390 431 I HN 0.369 nan 8.210 nan 0.000 0.475 432 E N 7.153 127.344 120.200 -0.014 0.000 2.220 432 E HA 0.018 4.372 4.350 0.007 0.000 0.272 432 E C 0.570 177.123 176.600 -0.079 0.000 1.099 432 E CA 0.087 56.442 56.400 -0.075 0.000 0.907 432 E CB 0.684 30.321 29.700 -0.105 0.000 1.022 432 E HN 0.463 nan 8.360 nan 0.000 0.428 433 E N 2.560 122.707 120.200 -0.088 0.000 2.442 433 E HA -0.055 4.299 4.350 0.007 0.000 0.195 433 E C 0.746 177.284 176.600 -0.104 0.000 1.030 433 E CA 0.195 56.553 56.400 -0.071 0.000 0.869 433 E CB 0.310 29.980 29.700 -0.051 0.000 0.857 433 E HN 0.506 nan 8.360 nan 0.000 0.505 434 E N 0.520 120.600 120.200 -0.200 0.000 2.338 434 E HA -0.062 4.292 4.350 0.007 0.000 0.197 434 E C 1.202 177.569 176.600 -0.388 0.000 1.007 434 E CA 0.845 57.060 56.400 -0.310 0.000 0.849 434 E CB 0.109 29.504 29.700 -0.509 0.000 0.774 434 E HN 0.425 nan 8.360 nan 0.000 0.506 435 G N 0.674 109.287 108.800 -0.311 0.000 2.238 435 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 435 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 435 G C -0.011 174.738 174.900 -0.251 0.000 0.996 435 G CA 0.260 45.224 45.100 -0.226 0.000 0.632 435 G HN 0.323 nan 8.290 nan 0.000 0.503 436 Y N -1.684 118.431 120.300 -0.309 0.000 2.656 436 Y HA 0.866 5.420 4.550 0.007 0.000 0.334 436 Y C -0.728 175.103 175.900 -0.116 0.000 1.179 436 Y CA -1.104 56.872 58.100 -0.208 0.000 1.050 436 Y CB 1.021 39.299 38.460 -0.305 0.000 1.308 436 Y HN 0.499 nan 8.280 nan 0.000 0.456 437 Q N 1.452 121.311 119.800 0.098 0.000 2.633 437 Q HA 0.876 5.220 4.340 0.007 0.000 0.289 437 Q C -2.085 173.977 176.000 0.104 0.000 0.940 437 Q CA -0.081 55.750 55.803 0.046 0.000 0.785 437 Q CB 2.423 31.153 28.738 -0.014 0.000 1.467 437 Q HN 1.454 nan 8.270 nan 0.000 0.401 438 A N 0.473 123.338 122.820 0.074 0.000 2.606 438 A HA 0.894 5.218 4.320 0.007 0.000 0.293 438 A C -1.395 176.215 177.584 0.043 0.000 1.082 438 A CA -0.005 52.075 52.037 0.071 0.000 0.685 438 A CB 1.271 20.320 19.000 0.080 0.000 1.284 438 A HN 1.424 nan 8.150 nan 0.000 0.408 439 V N -2.022 117.918 119.914 0.042 0.000 3.114 439 V HA 1.024 5.148 4.120 0.007 0.000 0.308 439 V C 0.160 176.268 176.094 0.023 0.000 1.168 439 V CA 0.051 62.366 62.300 0.026 0.000 1.015 439 V CB 0.947 32.790 31.823 0.034 0.000 1.050 439 V HN 2.955 nan 8.190 nan 0.000 0.433 440 G N 1.904 110.708 108.800 0.006 0.000 2.462 440 G HA2 0.171 4.135 3.960 0.007 0.000 0.685 440 G HA3 0.171 4.135 3.960 0.007 0.000 0.685 440 G C 0.508 175.411 174.900 0.007 0.000 1.295 440 G CA 0.327 45.434 45.100 0.011 0.000 0.941 440 G HN 2.299 nan 8.290 nan 0.000 0.554 441 S N -1.273 114.441 115.700 0.024 0.000 2.442 441 S HA 0.163 4.637 4.470 0.007 0.000 0.236 441 S C 2.008 176.651 174.600 0.072 0.000 1.007 441 S CA 1.970 60.192 58.200 0.036 0.000 0.965 441 S CB 0.053 63.291 63.200 0.063 0.000 0.773 441 S HN 2.142 nan 8.310 nan 0.000 0.504 442 G N 1.045 109.906 108.800 0.101 0.000 3.453 442 G HA2 0.271 4.235 3.960 0.007 0.000 0.263 442 G HA3 0.271 4.235 3.960 0.007 0.000 0.263 442 G C 1.164 176.125 174.900 0.101 0.000 1.060 442 G CA 0.301 45.525 45.100 0.205 0.000 0.793 442 G HN 0.608 nan 8.290 nan 0.000 0.532 443 S N 0.284 115.989 115.700 0.008 0.000 2.400 443 S HA -0.092 4.382 4.470 0.007 0.000 0.232 443 S C 2.155 176.713 174.600 -0.070 0.000 1.025 443 S CA 0.750 58.944 58.200 -0.009 0.000 0.993 443 S CB -0.179 63.013 63.200 -0.013 0.000 0.808 443 S HN 0.117 nan 8.310 nan 0.000 0.478 444 L N 0.472 121.553 121.223 -0.237 0.000 2.027 444 L HA 0.170 4.514 4.340 0.007 0.000 0.206 444 L C 2.283 178.994 176.870 -0.265 0.000 1.074 444 L CA 1.527 56.176 54.840 -0.318 0.000 0.745 444 L CB -1.092 40.650 42.059 -0.529 0.000 0.898 444 L HN 0.251 nan 8.230 nan 0.000 0.433 445 F N -0.471 119.489 119.950 0.016 0.000 2.126 445 F HA -0.207 4.322 4.527 0.004 0.000 0.299 445 F C 2.497 178.308 175.800 0.018 0.000 1.096 445 F CA 1.070 59.078 58.000 0.013 0.000 1.255 445 F CB -1.548 37.453 39.000 0.003 0.000 0.997 445 F HN 0.087 nan 8.300 nan 0.000 0.479 446 A N -0.143 122.785 122.820 0.180 0.000 1.902 446 A HA -0.199 4.125 4.320 0.007 0.000 0.217 446 A C 2.270 179.897 177.584 0.072 0.000 1.181 446 A CA 1.683 53.790 52.037 0.117 0.000 0.623 446 A CB -0.713 18.349 19.000 0.104 0.000 0.818 446 A HN 0.323 nan 8.150 nan 0.000 0.443 447 K N -0.293 120.152 120.400 0.076 0.000 2.097 447 K HA -0.077 4.247 4.320 0.007 0.000 0.206 447 K C 2.321 178.965 176.600 0.073 0.000 1.049 447 K CA 1.441 57.797 56.287 0.115 0.000 0.933 447 K CB -0.128 32.447 32.500 0.125 0.000 0.717 447 K HN 0.445 nan 8.250 nan 0.000 0.442 448 S N -0.004 115.732 115.700 0.060 0.000 2.387 448 S HA -0.112 4.362 4.470 0.007 0.000 0.226 448 S C 1.911 176.530 174.600 0.031 0.000 1.026 448 S CA 1.152 59.386 58.200 0.057 0.000 0.972 448 S CB -0.094 63.152 63.200 0.077 0.000 0.814 448 S HN 0.323 nan 8.310 nan 0.000 0.477 449 S N 1.527 117.250 115.700 0.038 0.000 2.348 449 S HA -0.061 4.413 4.470 0.007 0.000 0.221 449 S C 1.930 176.490 174.600 -0.068 0.000 1.033 449 S CA 1.232 59.442 58.200 0.018 0.000 1.010 449 S CB -0.347 62.886 63.200 0.054 0.000 0.891 449 S HN 0.447 nan 8.310 nan 0.000 0.442 450 M N 0.909 120.403 119.600 -0.178 0.000 2.213 450 M HA -0.090 4.394 4.480 0.007 0.000 0.263 450 M C 2.325 178.306 176.300 -0.533 0.000 1.062 450 M CA 1.467 56.513 55.300 -0.424 0.000 1.105 450 M CB -0.363 31.783 32.600 -0.757 0.000 1.385 450 M HN 0.320 nan 8.290 nan 0.000 0.417 451 K N 0.511 120.684 120.400 -0.378 0.000 2.113 451 K HA -0.191 4.133 4.320 0.007 0.000 0.208 451 K C 1.886 178.478 176.600 -0.013 0.000 1.047 451 K CA 1.259 57.484 56.287 -0.104 0.000 0.928 451 K CB 0.180 32.722 32.500 0.070 0.000 0.716 451 K HN 0.130 nan 8.250 nan 0.000 0.446 452 K N 0.412 120.801 120.400 -0.019 0.000 2.098 452 K HA 0.002 4.326 4.320 0.007 0.000 0.203 452 K C 2.063 178.673 176.600 0.018 0.000 1.051 452 K CA 0.841 57.137 56.287 0.016 0.000 0.957 452 K CB -0.075 32.435 32.500 0.018 0.000 0.738 452 K HN 0.230 nan 8.250 nan 0.000 0.447 453 L N -0.027 121.195 121.223 -0.002 0.000 2.395 453 L HA -0.067 4.277 4.340 0.007 0.000 0.218 453 L C 2.231 179.132 176.870 0.050 0.000 1.130 453 L CA 0.346 55.193 54.840 0.012 0.000 0.826 453 L CB -0.437 41.622 42.059 0.001 0.000 0.941 453 L HN 0.032 nan 8.230 nan 0.000 0.451 454 Y N 1.748 121.986 120.300 -0.104 0.000 2.151 454 Y HA -0.339 4.214 4.550 0.005 0.000 0.284 454 Y C 2.938 178.845 175.900 0.012 0.000 1.166 454 Y CA 1.371 59.438 58.100 -0.055 0.000 1.163 454 Y CB -0.425 38.011 38.460 -0.041 0.000 0.974 454 Y HN 0.305 nan 8.280 nan 0.000 0.511 455 S N -0.593 115.087 115.700 -0.034 0.000 2.440 455 S HA -0.267 4.207 4.470 0.007 0.000 0.238 455 S C 1.583 176.111 174.600 -0.121 0.000 1.010 455 S CA 1.480 59.621 58.200 -0.099 0.000 0.972 455 S CB -0.613 62.579 63.200 -0.013 0.000 0.774 455 S HN 0.680 nan 8.310 nan 0.000 0.501 456 Q N 0.626 120.371 119.800 -0.091 0.000 2.482 456 Q HA 0.206 4.550 4.340 0.007 0.000 0.209 456 Q C -0.410 175.531 176.000 -0.099 0.000 0.961 456 Q CA 0.079 55.837 55.803 -0.074 0.000 0.945 456 Q CB 0.077 28.790 28.738 -0.042 0.000 1.012 456 Q HN 0.415 nan 8.270 nan 0.000 0.515 457 V N 1.460 121.266 119.914 -0.180 0.000 2.432 457 V HA 0.069 4.193 4.120 0.007 0.000 0.271 457 V C 0.949 176.969 176.094 -0.122 0.000 1.046 457 V CA 0.494 62.706 62.300 -0.146 0.000 0.945 457 V CB 1.210 32.923 31.823 -0.182 0.000 0.992 457 V HN 0.329 nan 8.190 nan 0.000 0.471 458 T N -0.284 114.236 114.554 -0.056 0.000 3.041 458 T HA 0.326 4.680 4.350 0.007 0.000 0.276 458 T C -0.050 174.665 174.700 0.024 0.000 0.948 458 T CA 0.289 62.376 62.100 -0.022 0.000 0.885 458 T CB 0.059 68.909 68.868 -0.029 0.000 1.175 458 T HN 0.784 nan 8.240 nan 0.000 0.529 459 D N -1.403 118.998 120.400 0.002 0.000 2.738 459 D HA 0.456 5.100 4.640 0.007 0.000 0.308 459 D C 1.243 177.337 176.300 -0.343 0.000 1.311 459 D CA -0.473 53.512 54.000 -0.024 0.000 0.799 459 D CB 0.243 41.016 40.800 -0.046 0.000 1.332 459 D HN -0.082 nan 8.370 nan 0.000 0.441 460 G N -0.808 107.551 108.800 -0.733 0.000 2.462 460 G HA2 -0.224 3.739 3.960 0.007 0.000 0.220 460 G HA3 -0.224 3.739 3.960 0.007 0.000 0.220 460 G C 0.811 175.412 174.900 -0.497 0.000 1.121 460 G CA 0.962 45.355 45.100 -1.178 0.000 0.758 460 G HN 0.537 nan 8.290 nan 0.000 0.559 461 D N 0.569 120.801 120.400 -0.280 0.000 2.137 461 D HA -0.087 4.557 4.640 0.007 0.000 0.202 461 D C 2.994 179.217 176.300 -0.130 0.000 0.970 461 D CA 1.454 55.354 54.000 -0.166 0.000 0.837 461 D CB -0.040 40.692 40.800 -0.113 0.000 0.981 461 D HN 0.456 nan 8.370 nan 0.000 0.475 462 S N 0.249 115.876 115.700 -0.121 0.000 2.368 462 S HA -0.068 4.406 4.470 0.007 0.000 0.224 462 S C 2.288 176.851 174.600 -0.062 0.000 1.029 462 S CA 1.272 59.425 58.200 -0.079 0.000 0.988 462 S CB -0.924 62.235 63.200 -0.068 0.000 0.838 462 S HN 0.215 nan 8.310 nan 0.000 0.462 463 G N 2.027 110.776 108.800 -0.085 0.000 2.440 463 G HA2 -0.161 3.803 3.960 0.007 0.000 0.218 463 G HA3 -0.161 3.803 3.960 0.007 0.000 0.218 463 G C 1.386 176.287 174.900 0.002 0.000 1.154 463 G CA 1.081 46.179 45.100 -0.003 0.000 0.767 463 G HN 0.487 nan 8.290 nan 0.000 0.552 464 L N 0.244 121.429 121.223 -0.063 0.000 2.201 464 L HA 0.185 4.529 4.340 0.007 0.000 0.212 464 L C 2.595 179.458 176.870 -0.012 0.000 1.105 464 L CA 1.536 56.360 54.840 -0.026 0.000 0.775 464 L CB -0.369 41.656 42.059 -0.058 0.000 0.913 464 L HN 0.174 nan 8.230 nan 0.000 0.440 465 R N -1.160 119.324 120.500 -0.027 0.000 2.062 465 R HA -0.080 4.263 4.340 0.007 0.000 0.229 465 R C 2.090 178.391 176.300 0.002 0.000 1.128 465 R CA 1.601 57.688 56.100 -0.022 0.000 0.960 465 R CB -0.215 30.063 30.300 -0.037 0.000 0.855 465 R HN 0.333 nan 8.270 nan 0.000 0.432 466 V N 1.117 121.040 119.914 0.014 0.000 2.343 466 V HA -0.241 3.883 4.120 0.007 0.000 0.247 466 V C 2.471 178.594 176.094 0.049 0.000 1.051 466 V CA 1.931 64.251 62.300 0.032 0.000 1.036 466 V CB -0.676 31.180 31.823 0.055 0.000 0.654 466 V HN 0.483 nan 8.190 nan 0.000 0.451 467 A N -0.294 122.563 122.820 0.062 0.000 1.902 467 A HA -0.159 4.165 4.320 0.007 0.000 0.217 467 A C 2.351 179.980 177.584 0.074 0.000 1.181 467 A CA 2.062 54.143 52.037 0.074 0.000 0.623 467 A CB -0.657 18.394 19.000 0.084 0.000 0.818 467 A HN 0.349 nan 8.150 nan 0.000 0.443 468 V N -0.189 119.762 119.914 0.063 0.000 2.626 468 V HA -0.205 3.919 4.120 0.007 0.000 0.252 468 V C 2.399 178.555 176.094 0.104 0.000 1.067 468 V CA 2.126 64.474 62.300 0.080 0.000 1.081 468 V CB -0.560 31.296 31.823 0.055 0.000 0.686 468 V HN 0.721 nan 8.190 nan 0.000 0.468 469 E N 0.177 120.421 120.200 0.074 0.000 2.076 469 E HA -0.125 4.229 4.350 0.007 0.000 0.190 469 E C 2.311 178.996 176.600 0.142 0.000 0.979 469 E CA 1.013 57.469 56.400 0.093 0.000 0.807 469 E CB -0.174 29.547 29.700 0.035 0.000 0.761 469 E HN 0.555 nan 8.360 nan 0.000 0.454 470 A N 0.757 123.635 122.820 0.097 0.000 1.940 470 A HA -0.171 4.153 4.320 0.007 0.000 0.219 470 A C 2.023 179.676 177.584 0.115 0.000 1.176 470 A CA 0.982 53.074 52.037 0.091 0.000 0.631 470 A CB -0.425 18.608 19.000 0.055 0.000 0.814 470 A HN 0.282 nan 8.150 nan 0.000 0.446 471 L N -2.148 119.148 121.223 0.122 0.000 2.217 471 L HA -0.027 4.317 4.340 0.007 0.000 0.211 471 L C 2.191 179.133 176.870 0.121 0.000 1.107 471 L CA 1.501 56.409 54.840 0.114 0.000 0.783 471 L CB -0.889 41.236 42.059 0.110 0.000 0.919 471 L HN 0.588 nan 8.230 nan 0.000 0.442 472 Y N 0.161 120.484 120.300 0.037 0.000 2.184 472 Y HA -0.215 4.338 4.550 0.005 0.000 0.290 472 Y C 2.276 178.182 175.900 0.010 0.000 1.129 472 Y CA 1.736 59.851 58.100 0.024 0.000 1.144 472 Y CB -0.064 38.410 38.460 0.024 0.000 0.995 472 Y HN 0.223 nan 8.280 nan 0.000 0.513 473 D N 0.080 120.552 120.400 0.120 0.000 2.178 473 D HA -0.169 4.475 4.640 0.007 0.000 0.201 473 D C 2.193 178.469 176.300 -0.040 0.000 0.980 473 D CA 1.344 55.360 54.000 0.027 0.000 0.842 473 D CB -0.385 40.477 40.800 0.104 0.000 0.948 473 D HN 0.499 nan 8.370 nan 0.000 0.472 474 A N 0.957 123.801 122.820 0.039 0.000 1.930 474 A HA 0.028 4.352 4.320 0.007 0.000 0.217 474 A C 2.300 179.861 177.584 -0.038 0.000 1.175 474 A CA 1.774 53.868 52.037 0.095 0.000 0.627 474 A CB -0.476 18.613 19.000 0.148 0.000 0.815 474 A HN 0.222 nan 8.150 nan 0.000 0.443 475 A N -0.400 122.356 122.820 -0.107 0.000 2.015 475 A HA -0.131 4.193 4.320 0.007 0.000 0.219 475 A C 1.805 179.243 177.584 -0.243 0.000 1.163 475 A CA 1.877 53.819 52.037 -0.159 0.000 0.646 475 A CB -0.493 18.396 19.000 -0.185 0.000 0.806 475 A HN 0.442 nan 8.150 nan 0.000 0.448 476 D N 0.027 120.229 120.400 -0.329 0.000 2.144 476 D HA -0.097 4.547 4.640 0.007 0.000 0.200 476 D C 0.757 176.861 176.300 -0.327 0.000 0.978 476 D CA 1.293 55.093 54.000 -0.333 0.000 0.833 476 D CB -0.036 40.569 40.800 -0.325 0.000 0.961 476 D HN 0.421 nan 8.370 nan 0.000 0.470 477 D N -0.755 119.362 120.400 -0.472 0.000 2.398 477 D HA 0.054 4.698 4.640 0.007 0.000 0.210 477 D C -0.349 175.641 176.300 -0.515 0.000 1.094 477 D CA 0.031 53.604 54.000 -0.711 0.000 0.839 477 D CB 0.681 40.544 40.800 -1.562 0.000 0.963 477 D HN 0.181 nan 8.370 nan 0.000 0.506 478 D N -0.180 120.075 120.400 -0.241 0.000 2.696 478 D HA 0.094 4.738 4.640 0.007 0.000 0.251 478 D C 1.003 177.288 176.300 -0.026 0.000 1.188 478 D CA -0.532 53.459 54.000 -0.015 0.000 0.876 478 D CB 1.619 42.517 40.800 0.164 0.000 1.334 478 D HN -0.206 nan 8.370 nan 0.000 0.540 479 S N 2.248 117.941 115.700 -0.011 0.000 2.515 479 S HA 0.012 4.486 4.470 0.007 0.000 0.231 479 S C 1.717 176.319 174.600 0.002 0.000 0.987 479 S CA 0.484 58.673 58.200 -0.018 0.000 0.936 479 S CB 0.051 63.242 63.200 -0.015 0.000 0.766 479 S HN 0.450 nan 8.310 nan 0.000 0.528 480 A N 0.998 123.838 122.820 0.034 0.000 2.132 480 A HA 0.287 4.611 4.320 0.007 0.000 0.213 480 A C 1.067 178.675 177.584 0.039 0.000 1.154 480 A CA 0.370 52.436 52.037 0.049 0.000 0.753 480 A CB -0.286 18.775 19.000 0.101 0.000 0.826 480 A HN 0.425 nan 8.150 nan 0.000 0.469 481 T N 0.891 115.463 114.554 0.029 0.000 2.749 481 T HA 0.508 4.862 4.350 0.007 0.000 0.287 481 T C 0.334 175.024 174.700 -0.016 0.000 0.970 481 T CA 0.063 62.174 62.100 0.019 0.000 0.980 481 T CB 1.368 70.256 68.868 0.032 0.000 0.924 481 T HN 0.329 nan 8.240 nan 0.000 0.456 482 G N 1.833 110.622 108.800 -0.018 0.000 2.356 482 G HA2 0.578 4.542 3.960 0.007 0.000 0.298 482 G HA3 0.578 4.542 3.960 0.007 0.000 0.298 482 G C 0.341 175.215 174.900 -0.043 0.000 1.145 482 G CA -0.605 44.471 45.100 -0.040 0.000 0.850 482 G HN 0.846 nan 8.290 nan 0.000 0.487 483 G N 1.051 109.809 108.800 -0.070 0.000 2.557 483 G HA2 0.695 4.659 3.960 0.007 0.000 0.302 483 G HA3 0.695 4.659 3.960 0.007 0.000 0.302 483 G C -2.212 172.670 174.900 -0.031 0.000 1.311 483 G CA -1.173 43.898 45.100 -0.048 0.000 1.030 483 G HN 0.587 nan 8.290 nan 0.000 0.509 484 P HA 0.074 nan 4.420 nan 0.000 0.262 484 P C -1.014 176.157 177.300 -0.215 0.000 1.199 484 P CA 0.082 63.123 63.100 -0.098 0.000 0.763 484 P CB 0.913 32.695 31.700 0.136 0.000 0.790 485 D N 3.888 124.052 120.400 -0.393 0.000 2.441 485 D HA 0.063 4.707 4.640 0.007 0.000 0.221 485 D C 0.902 176.998 176.300 -0.339 0.000 1.156 485 D CA -0.416 53.412 54.000 -0.287 0.000 0.896 485 D CB 0.402 41.064 40.800 -0.230 0.000 1.028 485 D HN 0.017 nan 8.370 nan 0.000 0.509 486 L N 3.852 124.972 121.223 -0.170 0.000 2.291 486 L HA -0.071 4.273 4.340 0.007 0.000 0.214 486 L C 2.333 179.185 176.870 -0.031 0.000 1.120 486 L CA 0.643 55.446 54.840 -0.061 0.000 0.799 486 L CB -0.262 41.817 42.059 0.034 0.000 0.925 486 L HN 0.338 nan 8.230 nan 0.000 0.446 487 V N -0.911 118.974 119.914 -0.049 0.000 2.488 487 V HA -0.170 3.954 4.120 0.007 0.000 0.246 487 V C 2.393 178.471 176.094 -0.027 0.000 1.046 487 V CA 1.463 63.747 62.300 -0.026 0.000 1.053 487 V CB -0.401 31.406 31.823 -0.026 0.000 0.679 487 V HN 0.387 nan 8.190 nan 0.000 0.458 488 R N -0.329 120.136 120.500 -0.059 0.000 2.265 488 R HA 0.283 4.627 4.340 0.007 0.000 0.194 488 R C 1.382 177.657 176.300 -0.043 0.000 0.931 488 R CA 0.640 56.712 56.100 -0.046 0.000 1.032 488 R CB 0.417 30.682 30.300 -0.059 0.000 0.980 488 R HN 0.541 nan 8.270 nan 0.000 0.497 489 G N 2.122 110.863 108.800 -0.099 0.000 2.289 489 G HA2 -0.240 3.724 3.960 0.007 0.000 0.280 489 G HA3 -0.240 3.724 3.960 0.007 0.000 0.280 489 G C -0.135 174.692 174.900 -0.121 0.000 1.089 489 G CA -0.176 44.907 45.100 -0.029 0.000 0.939 489 G HN 0.202 nan 8.290 nan 0.000 0.499 490 I N -0.345 119.951 120.570 -0.456 0.000 2.378 490 I HA 0.699 4.873 4.170 0.007 0.000 0.291 490 I C 0.107 175.865 176.117 -0.598 0.000 0.992 490 I CA -0.888 60.235 61.300 -0.294 0.000 1.154 490 I CB 1.142 39.041 38.000 -0.168 0.000 1.315 490 I HN 0.032 nan 8.210 nan 0.000 0.448 491 F N 5.293 125.251 119.950 0.014 0.000 2.640 491 F HA 0.586 5.117 4.527 0.006 0.000 0.324 491 F C -2.299 173.510 175.800 0.015 0.000 1.077 491 F CA -2.430 55.582 58.000 0.020 0.000 0.965 491 F CB 0.902 39.913 39.000 0.017 0.000 1.351 491 F HN 0.194 nan 8.300 nan 0.000 0.487 492 P HA 0.138 nan 4.420 nan 0.000 0.271 492 P C -0.665 176.698 177.300 0.104 0.000 1.233 492 P CA -0.220 62.952 63.100 0.120 0.000 0.789 492 P CB 0.419 32.189 31.700 0.117 0.000 0.951 493 T N -1.717 112.866 114.554 0.049 0.000 2.895 493 T HA 0.816 5.170 4.350 0.007 0.000 0.283 493 T C -0.626 174.085 174.700 0.018 0.000 1.014 493 T CA -0.783 61.331 62.100 0.023 0.000 1.037 493 T CB 1.483 70.334 68.868 -0.028 0.000 1.006 493 T HN 0.455 nan 8.240 nan 0.000 0.468 494 A N 1.459 124.290 122.820 0.017 0.000 2.556 494 A HA 0.816 5.140 4.320 0.007 0.000 0.294 494 A C -1.209 176.392 177.584 0.027 0.000 1.091 494 A CA -0.826 51.227 52.037 0.028 0.000 0.704 494 A CB 1.960 20.981 19.000 0.034 0.000 1.300 494 A HN 0.913 nan 8.150 nan 0.000 0.406 495 V N 1.613 121.555 119.914 0.047 0.000 2.760 495 V HA 0.576 4.700 4.120 0.007 0.000 0.309 495 V C -0.842 175.302 176.094 0.083 0.000 1.077 495 V CA -0.343 61.990 62.300 0.056 0.000 0.910 495 V CB 1.801 33.663 31.823 0.065 0.000 1.008 495 V HN 0.875 nan 8.190 nan 0.000 0.424 496 I N 5.268 125.886 120.570 0.080 0.000 2.646 496 I HA 0.689 4.863 4.170 0.007 0.000 0.299 496 I C -1.349 174.837 176.117 0.115 0.000 1.036 496 I CA -0.690 60.686 61.300 0.127 0.000 1.074 496 I CB 1.767 39.835 38.000 0.113 0.000 1.258 496 I HN 0.591 nan 8.210 nan 0.000 0.430 497 I N 6.459 127.123 120.570 0.156 0.000 2.512 497 I HA 0.423 4.596 4.170 0.007 0.000 0.287 497 I C -1.426 174.731 176.117 0.066 0.000 1.069 497 I CA -0.505 60.855 61.300 0.099 0.000 1.056 497 I CB 1.687 39.775 38.000 0.147 0.000 1.229 497 I HN 0.576 nan 8.210 nan 0.000 0.429 498 D N 4.660 125.007 120.400 -0.089 0.000 2.846 498 D HA 0.499 5.143 4.640 0.007 0.000 0.273 498 D C 0.972 176.780 176.300 -0.821 0.000 1.145 498 D CA -0.537 53.270 54.000 -0.322 0.000 1.091 498 D CB 0.643 41.386 40.800 -0.095 0.000 1.364 498 D HN 0.344 nan 8.370 nan 0.000 0.613 499 A N -0.593 121.669 122.820 -0.930 0.000 2.024 499 A HA -0.156 4.168 4.320 0.007 0.000 0.220 499 A C 1.189 178.676 177.584 -0.162 0.000 1.164 499 A CA 1.651 53.265 52.037 -0.705 0.000 0.643 499 A CB -0.806 18.044 19.000 -0.252 0.000 0.806 499 A HN 0.515 nan 8.150 nan 0.000 0.451 500 D N -0.553 119.764 120.400 -0.138 0.000 2.336 500 D HA 0.352 4.996 4.640 0.007 0.000 0.229 500 D C 1.082 177.294 176.300 -0.147 0.000 1.061 500 D CA 1.231 55.188 54.000 -0.071 0.000 0.875 500 D CB -0.111 40.653 40.800 -0.061 0.000 0.904 500 D HN 0.640 nan 8.370 nan 0.000 0.525 501 G N 0.389 109.036 108.800 -0.256 0.000 2.655 501 G HA2 0.079 4.043 3.960 0.007 0.000 0.680 501 G HA3 0.079 4.043 3.960 0.007 0.000 0.680 501 G C -0.503 174.237 174.900 -0.267 0.000 1.302 501 G CA -0.533 44.238 45.100 -0.550 0.000 0.872 501 G HN 0.363 nan 8.290 nan 0.000 0.540 502 A N -0.716 121.960 122.820 -0.240 0.000 2.328 502 A HA 0.896 5.220 4.320 0.007 0.000 0.284 502 A C 0.635 178.189 177.584 -0.050 0.000 1.160 502 A CA 0.428 52.417 52.037 -0.080 0.000 0.818 502 A CB 0.712 19.694 19.000 -0.029 0.000 1.087 502 A HN 2.403 nan 8.150 nan 0.000 0.504 503 V N -0.057 119.850 119.914 -0.012 0.000 2.925 503 V HA 0.517 4.641 4.120 0.007 0.000 0.311 503 V C -0.931 175.170 176.094 0.012 0.000 1.104 503 V CA -1.188 61.108 62.300 -0.007 0.000 0.954 503 V CB 2.003 33.818 31.823 -0.014 0.000 1.022 503 V HN 0.741 nan 8.190 nan 0.000 0.427 504 D N 2.397 122.804 120.400 0.013 0.000 2.390 504 D HA 0.343 4.987 4.640 0.007 0.000 0.249 504 D C 0.064 176.368 176.300 0.007 0.000 1.144 504 D CA 0.182 54.191 54.000 0.015 0.000 0.880 504 D CB 2.106 42.917 40.800 0.018 0.000 1.182 504 D HN 0.523 nan 8.370 nan 0.000 0.451 505 V N 5.272 125.189 119.914 0.006 0.000 2.614 505 V HA 0.129 4.253 4.120 0.007 0.000 0.291 505 V C -1.586 174.501 176.094 -0.012 0.000 1.049 505 V CA -1.131 61.165 62.300 -0.006 0.000 1.038 505 V CB 0.863 32.682 31.823 -0.007 0.000 0.980 505 V HN 0.461 nan 8.190 nan 0.000 0.481 506 P HA 0.120 nan 4.420 nan 0.000 0.271 506 P C 0.645 177.916 177.300 -0.047 0.000 1.216 506 P CA -0.178 62.906 63.100 -0.027 0.000 0.776 506 P CB 1.154 32.835 31.700 -0.032 0.000 0.881 507 E N 2.418 122.595 120.200 -0.038 0.000 2.065 507 E HA -0.261 4.093 4.350 0.007 0.000 0.201 507 E C 1.814 178.305 176.600 -0.182 0.000 1.016 507 E CA 2.549 58.909 56.400 -0.067 0.000 0.818 507 E CB -0.279 29.418 29.700 -0.005 0.000 0.749 507 E HN 0.545 nan 8.360 nan 0.000 0.453 508 S N 0.366 115.979 115.700 -0.145 0.000 2.370 508 S HA -0.263 4.211 4.470 0.007 0.000 0.226 508 S C 1.996 176.480 174.600 -0.193 0.000 1.033 508 S CA 1.353 59.444 58.200 -0.181 0.000 1.011 508 S CB -0.491 62.645 63.200 -0.106 0.000 0.852 508 S HN 0.202 nan 8.310 nan 0.000 0.457 509 R N 1.625 122.042 120.500 -0.138 0.000 2.105 509 R HA 0.139 4.483 4.340 0.007 0.000 0.239 509 R C 1.923 178.136 176.300 -0.146 0.000 1.135 509 R CA 1.582 57.610 56.100 -0.119 0.000 0.967 509 R CB -0.997 29.253 30.300 -0.083 0.000 0.861 509 R HN 0.611 nan 8.270 nan 0.000 0.442 510 I N -0.035 120.427 120.570 -0.179 0.000 2.333 510 I HA -0.066 4.108 4.170 0.007 0.000 0.246 510 I C 2.273 178.194 176.117 -0.326 0.000 1.106 510 I CA 1.014 62.208 61.300 -0.175 0.000 1.411 510 I CB -0.368 37.573 38.000 -0.099 0.000 1.082 510 I HN 0.274 nan 8.210 nan 0.000 0.420 511 A N 0.314 122.720 122.820 -0.690 0.000 1.892 511 A HA -0.301 4.023 4.320 0.007 0.000 0.218 511 A C 2.328 179.668 177.584 -0.406 0.000 1.188 511 A CA 2.129 53.494 52.037 -1.120 0.000 0.631 511 A CB -0.732 17.481 19.000 -1.312 0.000 0.822 511 A HN 0.499 nan 8.150 nan 0.000 0.447 512 E N -0.758 119.276 120.200 -0.277 0.000 2.058 512 E HA -0.210 4.144 4.350 0.007 0.000 0.194 512 E C 1.890 178.424 176.600 -0.110 0.000 0.997 512 E CA 1.365 57.675 56.400 -0.150 0.000 0.801 512 E CB -0.178 29.446 29.700 -0.125 0.000 0.746 512 E HN 0.388 nan 8.360 nan 0.000 0.450 513 L N 0.879 122.034 121.223 -0.113 0.000 2.046 513 L HA -0.114 4.230 4.340 0.007 0.000 0.208 513 L C 2.394 179.225 176.870 -0.065 0.000 1.077 513 L CA 1.943 56.735 54.840 -0.079 0.000 0.747 513 L CB -1.029 40.989 42.059 -0.068 0.000 0.896 513 L HN 0.178 nan 8.230 nan 0.000 0.432 514 A N -0.716 122.081 122.820 -0.038 0.000 1.858 514 A HA -0.231 4.093 4.320 0.007 0.000 0.216 514 A C 2.430 180.004 177.584 -0.016 0.000 1.190 514 A CA 1.722 53.776 52.037 0.028 0.000 0.617 514 A CB -0.500 18.641 19.000 0.236 0.000 0.827 514 A HN 0.392 nan 8.150 nan 0.000 0.443 515 R N -0.618 119.883 120.500 0.001 0.000 2.105 515 R HA -0.121 4.223 4.340 0.007 0.000 0.239 515 R C 2.497 178.767 176.300 -0.050 0.000 1.135 515 R CA 1.190 57.285 56.100 -0.007 0.000 0.967 515 R CB -0.541 29.759 30.300 -0.000 0.000 0.861 515 R HN 0.541 nan 8.270 nan 0.000 0.442 516 A N 1.466 124.247 122.820 -0.063 0.000 1.865 516 A HA -0.182 4.142 4.320 0.007 0.000 0.217 516 A C 2.179 179.702 177.584 -0.102 0.000 1.191 516 A CA 1.390 53.385 52.037 -0.071 0.000 0.623 516 A CB -0.548 18.411 19.000 -0.068 0.000 0.826 516 A HN 0.185 nan 8.150 nan 0.000 0.444 517 I N -0.411 120.069 120.570 -0.150 0.000 2.179 517 I HA -0.276 3.898 4.170 0.007 0.000 0.242 517 I C 2.376 178.308 176.117 -0.307 0.000 1.088 517 I CA 1.408 62.558 61.300 -0.250 0.000 1.357 517 I CB -0.326 37.452 38.000 -0.371 0.000 1.051 517 I HN 0.334 nan 8.210 nan 0.000 0.409 518 I N 0.490 120.890 120.570 -0.283 0.000 2.127 518 I HA -0.330 3.844 4.170 0.007 0.000 0.241 518 I C 2.636 178.703 176.117 -0.083 0.000 1.075 518 I CA 1.681 62.875 61.300 -0.177 0.000 1.334 518 I CB -0.390 37.580 38.000 -0.051 0.000 1.040 518 I HN 0.255 nan 8.210 nan 0.000 0.405 519 E N 0.932 121.095 120.200 -0.062 0.000 2.048 519 E HA -0.321 4.033 4.350 0.007 0.000 0.202 519 E C 2.216 178.792 176.600 -0.040 0.000 1.021 519 E CA 2.338 58.716 56.400 -0.037 0.000 0.825 519 E CB -0.338 29.342 29.700 -0.034 0.000 0.756 519 E HN 0.301 nan 8.360 nan 0.000 0.454 520 S N -0.828 114.837 115.700 -0.059 0.000 2.419 520 S HA -0.146 4.328 4.470 0.007 0.000 0.235 520 S C 1.813 176.388 174.600 -0.041 0.000 1.019 520 S CA 1.029 59.198 58.200 -0.052 0.000 0.982 520 S CB -0.287 62.874 63.200 -0.066 0.000 0.789 520 S HN 0.204 nan 8.310 nan 0.000 0.490 521 R N 1.048 121.520 120.500 -0.047 0.000 2.200 521 R HA 0.308 4.652 4.340 0.007 0.000 0.208 521 R C 0.956 177.261 176.300 0.008 0.000 1.033 521 R CA 0.215 56.309 56.100 -0.009 0.000 1.000 521 R CB -0.719 29.592 30.300 0.018 0.000 0.906 521 R HN 0.361 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.701 115.700 0.001 0.000 2.498 522 S HA 0.000 4.474 4.470 0.007 0.000 0.327 522 S CA 0.000 58.204 58.200 0.007 0.000 1.107 522 S CB 0.000 63.205 63.200 0.008 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517