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 3l3s_1_K DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIXXXXX XXXEGRAFVT DLFEACSALX LDLAHCPKPT DATA SEQUENCE IALVEGIATA AGLQLXAACD LAYASPAARF CLPGVQNGGF XTTPAVAVSR DATA SEQUENCE VIGRRAVTEX ALTGATYDAD WALAAGLINR ILPEAALATH VADLAGALAA DATA SEQUENCE RNQAPLRRGL ETLNRHLELP LEQAYALATP VXVEHFXDPG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.863 176.870 -0.011 0.000 1.165 9 L CA 0.000 54.841 54.840 0.002 0.000 0.813 9 L CB 0.000 42.062 42.059 0.006 0.000 0.961 10 L N 1.995 123.210 121.223 -0.013 0.000 2.424 10 L HA 1.018 5.348 4.340 -0.016 0.000 0.258 10 L C 0.347 177.207 176.870 -0.016 0.000 0.995 10 L CA -0.320 54.504 54.840 -0.025 0.000 0.821 10 L CB 2.562 44.609 42.059 -0.019 0.000 1.383 10 L HN 1.252 nan 8.230 nan 0.000 0.410 11 G N 2.110 110.897 108.800 -0.021 0.000 2.609 11 G HA2 0.573 4.524 3.960 -0.016 0.000 0.308 11 G HA3 0.573 4.524 3.960 -0.016 0.000 0.308 11 G C -1.581 173.319 174.900 -0.001 0.000 1.369 11 G CA -0.356 44.738 45.100 -0.009 0.000 0.958 11 G HN 0.598 nan 8.290 nan 0.000 0.499 12 E N 1.115 121.317 120.200 0.005 0.000 2.199 12 E HA 0.659 4.999 4.350 -0.016 0.000 0.269 12 E C -1.318 175.287 176.600 0.008 0.000 0.899 12 E CA -0.963 55.443 56.400 0.010 0.000 0.772 12 E CB 2.833 32.541 29.700 0.013 0.000 1.155 12 E HN 0.161 nan 8.360 nan 0.000 0.408 13 V N 3.043 122.963 119.914 0.010 0.000 2.638 13 V HA 0.289 4.399 4.120 -0.016 0.000 0.306 13 V C -1.049 175.044 176.094 -0.002 0.000 1.052 13 V CA -0.915 61.387 62.300 0.003 0.000 0.885 13 V CB 1.838 33.665 31.823 0.007 0.000 0.999 13 V HN 0.644 nan 8.190 nan 0.000 0.424 14 L N 4.439 125.653 121.223 -0.015 0.000 2.313 14 L HA 0.799 5.130 4.340 -0.016 0.000 0.283 14 L C -0.209 176.641 176.870 -0.034 0.000 1.013 14 L CA 0.552 55.377 54.840 -0.026 0.000 0.816 14 L CB 1.905 43.940 42.059 -0.041 0.000 1.236 14 L HN 0.645 nan 8.230 nan 0.000 0.419 15 S N 3.470 119.152 115.700 -0.031 0.000 2.707 15 S HA 0.581 5.041 4.470 -0.016 0.000 0.303 15 S C 0.012 174.590 174.600 -0.036 0.000 1.132 15 S CA -0.421 57.760 58.200 -0.032 0.000 1.046 15 S CB 1.646 64.833 63.200 -0.022 0.000 1.004 15 S HN 0.811 nan 8.310 nan 0.000 0.483 16 E N 2.002 122.176 120.200 -0.043 0.000 3.679 16 E HA -0.306 4.034 4.350 -0.016 0.000 0.309 16 E C 1.283 177.836 176.600 -0.078 0.000 1.318 16 E CA 2.076 58.450 56.400 -0.044 0.000 1.822 16 E CB -1.431 28.257 29.700 -0.021 0.000 1.689 16 E HN 0.748 nan 8.360 nan 0.000 0.355 17 G N -0.764 107.995 108.800 -0.067 0.000 2.801 17 G HA2 0.353 4.304 3.960 -0.016 0.000 0.213 17 G HA3 0.353 4.304 3.960 -0.016 0.000 0.213 17 G C -0.277 174.595 174.900 -0.046 0.000 1.052 17 G CA 0.289 45.306 45.100 -0.138 0.000 0.868 17 G HN 0.249 nan 8.290 nan 0.000 0.589 18 V N 2.335 122.243 119.914 -0.011 0.000 2.405 18 V HA 0.375 4.486 4.120 -0.016 0.000 0.264 18 V C -0.199 175.898 176.094 0.004 0.000 1.048 18 V CA -0.474 61.832 62.300 0.010 0.000 0.966 18 V CB 1.171 32.998 31.823 0.007 0.000 1.015 18 V HN 0.214 nan 8.190 nan 0.000 0.477 19 L N 5.759 126.993 121.223 0.019 0.000 2.264 19 L HA 0.528 4.859 4.340 -0.016 0.000 0.289 19 L C 0.368 177.258 176.870 0.033 0.000 1.044 19 L CA 0.601 55.454 54.840 0.021 0.000 0.807 19 L CB 1.481 43.556 42.059 0.027 0.000 1.192 19 L HN 0.683 nan 8.230 nan 0.000 0.425 20 T N 6.653 121.225 114.554 0.031 0.000 2.770 20 T HA 0.438 4.778 4.350 -0.016 0.000 0.297 20 T C -0.088 174.644 174.700 0.053 0.000 0.997 20 T CA -0.256 61.872 62.100 0.047 0.000 0.949 20 T CB 0.321 69.211 68.868 0.037 0.000 0.941 20 T HN 0.387 nan 8.240 nan 0.000 0.457 21 L N 4.244 125.505 121.223 0.063 0.000 2.261 21 L HA 0.340 4.670 4.340 -0.016 0.000 0.289 21 L C 0.514 177.407 176.870 0.039 0.000 1.059 21 L CA -0.591 54.275 54.840 0.043 0.000 0.816 21 L CB 0.390 42.471 42.059 0.037 0.000 1.191 21 L HN 0.581 nan 8.230 nan 0.000 0.431 22 T N 3.808 118.367 114.554 0.008 0.000 2.799 22 T HA 0.482 4.822 4.350 -0.016 0.000 0.286 22 T C -0.091 174.515 174.700 -0.156 0.000 0.973 22 T CA -0.590 61.481 62.100 -0.049 0.000 1.035 22 T CB 1.531 70.394 68.868 -0.008 0.000 0.932 22 T HN 0.110 nan 8.240 nan 0.000 0.469 23 L N 3.181 124.203 121.223 -0.334 0.000 2.292 23 L HA 0.605 4.936 4.340 -0.016 0.000 0.284 23 L C 0.978 177.566 176.870 -0.471 0.000 1.065 23 L CA 0.368 54.958 54.840 -0.417 0.000 0.806 23 L CB 0.925 42.639 42.059 -0.575 0.000 1.175 23 L HN 0.896 nan 8.230 nan 0.000 0.431 24 G N 1.565 110.263 108.800 -0.171 0.000 2.940 24 G HA2 0.475 4.425 3.960 -0.016 0.000 0.164 24 G HA3 0.475 4.425 3.960 -0.016 0.000 0.164 24 G C -0.551 174.434 174.900 0.142 0.000 1.326 24 G CA -0.998 44.098 45.100 -0.006 0.000 1.020 24 G HN 0.603 nan 8.290 nan 0.000 0.586 25 R N -1.139 119.411 120.500 0.083 0.000 2.555 25 R HA 0.080 4.410 4.340 -0.016 0.000 0.307 25 R C 0.237 176.563 176.300 0.044 0.000 1.019 25 R CA 0.911 57.045 56.100 0.057 0.000 0.859 25 R CB -1.787 28.537 30.300 0.039 0.000 2.370 25 R HN 2.568 nan 8.270 nan 0.000 0.504 26 A N 3.271 126.094 122.820 0.006 0.000 6.560 26 A HA -0.163 4.147 4.320 -0.016 0.000 0.337 26 A C -1.373 176.099 177.584 -0.188 0.000 1.915 26 A CA 0.073 52.074 52.037 -0.060 0.000 0.634 26 A CB -1.057 17.906 19.000 -0.062 0.000 1.742 26 A HN 0.567 nan 8.150 nan 0.000 0.412 27 P HA 0.040 nan 4.420 nan 0.000 0.229 27 P C 1.321 178.227 177.300 -0.657 0.000 1.160 27 P CA 1.776 64.630 63.100 -0.409 0.000 0.777 27 P CB -0.176 31.406 31.700 -0.197 0.000 0.814 28 A N 0.039 122.611 122.820 -0.414 0.000 1.969 28 A HA -0.140 4.170 4.320 -0.016 0.000 0.218 28 A C 0.612 178.033 177.584 -0.271 0.000 1.169 28 A CA 0.748 52.612 52.037 -0.288 0.000 0.635 28 A CB -1.460 17.458 19.000 -0.138 0.000 0.810 28 A HN 0.250 nan 8.150 nan 0.000 0.445 29 H N -2.079 116.936 119.070 -0.092 0.000 2.672 29 H HA -0.090 4.457 4.556 -0.015 0.000 0.325 29 H C -2.575 172.682 175.328 -0.118 0.000 1.158 29 H CA 0.768 56.739 56.048 -0.128 0.000 1.134 29 H CB -2.422 27.213 29.762 -0.211 0.000 1.553 29 H HN 0.387 nan 8.280 nan 0.000 0.419 30 P HA 0.131 nan 4.420 nan 0.000 0.275 30 P C 0.695 178.000 177.300 0.009 0.000 1.228 30 P CA -0.455 62.648 63.100 0.004 0.000 0.786 30 P CB 0.918 32.629 31.700 0.019 0.000 0.927 31 L N 2.066 123.289 121.223 -0.001 0.000 2.387 31 L HA 0.158 4.488 4.340 -0.016 0.000 0.267 31 L C 0.901 177.838 176.870 0.111 0.000 1.197 31 L CA -0.166 54.684 54.840 0.016 0.000 1.070 31 L CB -0.689 41.329 42.059 -0.069 0.000 1.349 31 L HN 0.462 nan 8.230 nan 0.000 0.422 32 S N 0.509 116.262 115.700 0.089 0.000 2.686 32 S HA 0.287 4.747 4.470 -0.016 0.000 0.270 32 S C 1.024 175.682 174.600 0.098 0.000 1.194 32 S CA -0.808 57.458 58.200 0.110 0.000 0.990 32 S CB 1.590 64.845 63.200 0.092 0.000 1.029 32 S HN 0.496 nan 8.310 nan 0.000 0.560 33 R N 0.701 121.272 120.500 0.118 0.000 2.120 33 R HA 0.134 4.464 4.340 -0.016 0.000 0.234 33 R C 1.018 177.368 176.300 0.083 0.000 1.123 33 R CA 1.305 57.465 56.100 0.100 0.000 0.975 33 R CB -1.370 29.057 30.300 0.212 0.000 0.866 33 R HN 0.823 nan 8.270 nan 0.000 0.446 37 A N 1.092 123.960 122.820 0.080 0.000 1.972 37 A HA 0.074 4.385 4.320 -0.016 0.000 0.219 37 A C 2.250 179.881 177.584 0.077 0.000 1.169 37 A CA 2.250 54.339 52.037 0.086 0.000 0.635 37 A CB -0.454 18.583 19.000 0.062 0.000 0.810 37 A HN 0.467 nan 8.150 nan 0.000 0.446 38 A N -0.852 122.003 122.820 0.058 0.000 1.975 38 A HA 0.225 4.535 4.320 -0.016 0.000 0.215 38 A C 2.097 179.713 177.584 0.054 0.000 1.170 38 A CA 0.956 53.020 52.037 0.044 0.000 0.656 38 A CB -0.381 18.635 19.000 0.026 0.000 0.821 38 A HN 0.422 nan 8.150 nan 0.000 0.449 39 L N -1.449 119.809 121.223 0.058 0.000 2.072 39 L HA -0.139 4.191 4.340 -0.016 0.000 0.205 39 L C 2.676 179.614 176.870 0.113 0.000 1.079 39 L CA 1.310 56.183 54.840 0.056 0.000 0.752 39 L CB -0.383 41.690 42.059 0.022 0.000 0.906 39 L HN 0.495 nan 8.230 nan 0.000 0.436 40 H N 0.034 119.115 119.070 0.018 0.000 2.357 40 H HA -0.152 4.394 4.556 -0.017 0.000 0.301 40 H C 1.819 177.160 175.328 0.021 0.000 1.082 40 H CA 1.411 57.472 56.048 0.022 0.000 1.342 40 H CB 0.041 29.817 29.762 0.023 0.000 1.389 40 H HN 0.263 nan 8.280 nan 0.000 0.511 41 D N -0.197 120.272 120.400 0.114 0.000 2.178 41 D HA -0.046 4.584 4.640 -0.016 0.000 0.202 41 D C 1.989 178.316 176.300 0.046 0.000 0.974 41 D CA 1.077 55.096 54.000 0.031 0.000 0.841 41 D CB -0.107 40.705 40.800 0.019 0.000 0.953 41 D HN 0.441 nan 8.370 nan 0.000 0.478 42 A N 0.565 123.423 122.820 0.063 0.000 2.067 42 A HA -0.029 4.282 4.320 -0.016 0.000 0.217 42 A C 2.029 179.652 177.584 0.066 0.000 1.156 42 A CA 0.424 52.492 52.037 0.053 0.000 0.683 42 A CB -0.187 18.840 19.000 0.044 0.000 0.808 42 A HN 0.201 nan 8.150 nan 0.000 0.455 43 L N -1.115 120.167 121.223 0.098 0.000 2.298 43 L HA 0.113 4.444 4.340 -0.016 0.000 0.209 43 L C 2.274 179.208 176.870 0.106 0.000 1.084 43 L CA 0.965 55.872 54.840 0.111 0.000 0.816 43 L CB -0.560 41.584 42.059 0.143 0.000 0.967 43 L HN 0.381 nan 8.230 nan 0.000 0.460 44 R N -0.238 120.317 120.500 0.092 0.000 2.090 44 R HA -0.008 4.323 4.340 -0.016 0.000 0.228 44 R C 0.552 176.871 176.300 0.031 0.000 1.110 44 R CA 0.389 56.514 56.100 0.040 0.000 0.973 44 R CB 0.114 30.390 30.300 -0.041 0.000 0.869 44 R HN 0.294 nan 8.270 nan 0.000 0.440 45 R N 0.266 120.784 120.500 0.031 0.000 2.500 45 R HA 0.445 4.775 4.340 -0.016 0.000 0.275 45 R C -0.032 176.293 176.300 0.042 0.000 1.051 45 R CA 0.297 56.415 56.100 0.031 0.000 1.088 45 R CB 1.350 31.666 30.300 0.026 0.000 1.063 45 R HN 0.226 nan 8.270 nan 0.000 0.511 49 D N 1.622 122.036 120.400 0.022 0.000 2.358 49 D HA 0.336 4.966 4.640 -0.016 0.000 0.258 49 D C 0.922 177.222 176.300 -0.000 0.000 1.223 49 D CA -0.233 53.774 54.000 0.012 0.000 0.886 49 D CB 0.915 41.749 40.800 0.057 0.000 1.120 49 D HN 0.050 nan 8.370 nan 0.000 0.482 50 D N 2.593 122.948 120.400 -0.074 0.000 2.263 50 D HA -0.168 4.462 4.640 -0.016 0.000 0.208 50 D C 1.434 177.712 176.300 -0.037 0.000 0.971 50 D CA 0.861 54.830 54.000 -0.051 0.000 0.867 50 D CB -0.005 40.731 40.800 -0.106 0.000 0.929 50 D HN 0.594 nan 8.370 nan 0.000 0.492 51 H N 0.241 119.302 119.070 -0.014 0.000 2.353 51 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 51 H C 0.609 175.781 175.328 -0.261 0.000 1.090 51 H CA 0.480 56.453 56.048 -0.125 0.000 1.327 51 H CB -0.342 29.370 29.762 -0.082 0.000 1.383 51 H HN 0.006 nan 8.280 nan 0.000 0.508 52 V N 1.986 121.912 119.914 0.020 0.000 2.508 52 V HA -0.011 4.099 4.120 -0.016 0.000 0.281 52 V C 0.878 177.045 176.094 0.122 0.000 1.041 52 V CA 0.459 62.764 62.300 0.009 0.000 1.016 52 V CB 0.788 32.644 31.823 0.054 0.000 0.984 52 V HN 0.489 nan 8.190 nan 0.000 0.478 53 H N 2.321 121.413 119.070 0.037 0.000 2.657 53 H HA 0.385 4.932 4.556 -0.015 0.000 0.262 53 H C -0.227 175.114 175.328 0.021 0.000 0.965 53 H CA -0.039 56.023 56.048 0.023 0.000 1.184 53 H CB 1.481 31.253 29.762 0.017 0.000 1.443 53 H HN 0.437 nan 8.280 nan 0.000 0.462 54 V N 2.927 122.930 119.914 0.148 0.000 2.623 54 V HA 0.176 4.286 4.120 -0.016 0.000 0.304 54 V C -0.837 175.300 176.094 0.072 0.000 1.054 54 V CA -0.734 61.622 62.300 0.093 0.000 0.882 54 V CB 2.810 34.680 31.823 0.078 0.000 1.002 54 V HN 0.187 nan 8.190 nan 0.000 0.424 55 L N 4.951 126.216 121.223 0.070 0.000 2.334 55 L HA 0.658 4.989 4.340 -0.016 0.000 0.277 55 L C -0.367 176.547 176.870 0.074 0.000 1.075 55 L CA -0.303 54.578 54.840 0.068 0.000 0.804 55 L CB 1.752 43.852 42.059 0.068 0.000 1.174 55 L HN 0.397 nan 8.230 nan 0.000 0.438 56 V N 4.722 124.682 119.914 0.077 0.000 2.524 56 V HA 0.351 4.462 4.120 -0.016 0.000 0.297 56 V C -0.213 175.953 176.094 0.120 0.000 1.035 56 V CA -0.554 61.803 62.300 0.095 0.000 0.867 56 V CB 2.212 34.079 31.823 0.073 0.000 1.004 56 V HN 0.448 nan 8.190 nan 0.000 0.426 57 I N 4.801 125.467 120.570 0.160 0.000 2.342 57 I HA 0.499 4.660 4.170 -0.016 0.000 0.291 57 I C -0.188 176.128 176.117 0.333 0.000 1.010 57 I CA 0.109 61.529 61.300 0.199 0.000 1.308 57 I CB 0.947 39.068 38.000 0.201 0.000 1.400 57 I HN 0.655 nan 8.210 nan 0.000 0.488 58 H N 4.190 123.338 119.070 0.130 0.000 2.717 58 H HA 0.780 5.326 4.556 -0.016 0.000 0.366 58 H C -0.489 174.826 175.328 -0.022 0.000 1.132 58 H CA -1.203 54.938 56.048 0.155 0.000 1.180 58 H CB 1.974 31.786 29.762 0.083 0.000 1.678 58 H HN 0.559 nan 8.280 nan 0.000 0.537 59 G N 5.390 114.022 108.800 -0.280 0.000 2.990 59 G HA2 0.301 4.251 3.960 -0.016 0.000 0.300 59 G HA3 0.301 4.251 3.960 -0.016 0.000 0.300 59 G C -3.079 171.604 174.900 -0.361 0.000 1.498 59 G CA -1.499 43.268 45.100 -0.555 0.000 1.074 59 G HN 0.459 nan 8.290 nan 0.000 0.542 60 P HA 0.447 nan 4.420 nan 0.000 0.271 60 P C 0.834 178.233 177.300 0.164 0.000 1.218 60 P CA 0.924 63.956 63.100 -0.114 0.000 0.780 60 P CB 1.792 33.437 31.700 -0.091 0.000 0.901 61 G N 3.217 112.093 108.800 0.126 0.000 2.582 61 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.222 61 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.222 61 G C 0.870 175.807 174.900 0.061 0.000 1.311 61 G CA 0.021 45.167 45.100 0.077 0.000 0.915 61 G HN 0.648 nan 8.290 nan 0.000 0.528 62 R N -0.468 120.042 120.500 0.015 0.000 2.193 62 R HA 0.149 4.479 4.340 -0.016 0.000 0.229 62 R C 1.052 177.351 176.300 -0.002 0.000 1.110 62 R CA 1.526 57.626 56.100 0.000 0.000 0.988 62 R CB -0.119 30.169 30.300 -0.020 0.000 0.871 62 R HN 0.497 nan 8.270 nan 0.000 0.458 63 I N 0.840 121.407 120.570 -0.005 0.000 2.418 63 I HA 0.159 4.320 4.170 -0.016 0.000 0.287 63 I C 0.029 176.213 176.117 0.112 0.000 1.008 63 I CA -0.945 60.360 61.300 0.008 0.000 1.104 63 I CB 1.777 39.731 38.000 -0.075 0.000 1.264 63 I HN -0.107 nan 8.210 nan 0.000 0.438 64 F N 6.099 126.061 119.950 0.019 0.000 2.118 64 F HA 0.133 4.649 4.527 -0.018 0.000 0.293 64 F C 0.699 176.566 175.800 0.111 0.000 1.102 64 F CA 0.399 58.441 58.000 0.069 0.000 1.247 64 F CB 0.341 39.357 39.000 0.026 0.000 1.017 64 F HN 0.478 nan 8.300 nan 0.000 0.475 65 C N 0.444 119.736 119.300 -0.014 0.000 3.050 65 C HA 0.617 5.068 4.460 -0.016 0.000 0.416 65 C C 0.843 175.833 174.990 0.000 0.000 0.994 65 C CA -0.492 58.458 59.018 -0.113 0.000 1.222 65 C CB 0.147 27.700 27.740 -0.311 0.000 1.612 65 C HN 0.629 nan 8.230 nan 0.000 0.550 66 A N 3.666 126.471 122.820 -0.025 0.000 2.235 66 A HA 0.560 4.871 4.320 -0.016 0.000 0.208 66 A C 1.534 179.110 177.584 -0.013 0.000 1.172 66 A CA 1.752 53.781 52.037 -0.013 0.000 0.786 66 A CB -0.839 18.147 19.000 -0.023 0.000 0.804 66 A HN 2.781 nan 8.150 nan 0.000 0.479 67 G N -0.996 107.777 108.800 -0.045 0.000 2.508 67 G HA2 -0.168 3.783 3.960 -0.016 0.000 0.220 67 G HA3 -0.168 3.783 3.960 -0.016 0.000 0.220 67 G C -0.413 174.428 174.900 -0.099 0.000 1.287 67 G CA -0.197 44.836 45.100 -0.111 0.000 0.916 67 G HN 0.561 nan 8.290 nan 0.000 0.574 68 H N 1.444 120.554 119.070 0.066 0.000 2.928 68 H HA 0.239 4.785 4.556 -0.016 0.000 0.338 68 H C 0.285 175.648 175.328 0.060 0.000 1.047 68 H CA 0.482 56.575 56.048 0.075 0.000 1.435 68 H CB 0.716 30.561 29.762 0.138 0.000 1.428 68 H HN 0.500 nan 8.280 nan 0.000 0.590 69 D N 3.525 124.035 120.400 0.183 0.000 2.358 69 D HA 0.004 4.634 4.640 -0.016 0.000 0.258 69 D C 0.139 176.518 176.300 0.131 0.000 1.223 69 D CA -0.263 53.809 54.000 0.120 0.000 0.886 69 D CB 0.437 41.297 40.800 0.101 0.000 1.120 69 D HN 0.406 nan 8.370 nan 0.000 0.482 70 L N 5.097 126.383 121.223 0.105 0.000 2.376 70 L HA 0.055 4.385 4.340 -0.016 0.000 0.250 70 L C 0.804 177.724 176.870 0.083 0.000 1.335 70 L CA 0.048 54.947 54.840 0.100 0.000 1.214 70 L CB -0.549 41.559 42.059 0.082 0.000 1.395 70 L HN 0.254 nan 8.230 nan 0.000 0.424 71 K N -0.766 119.697 120.400 0.104 0.000 3.167 71 K HA 0.411 4.721 4.320 -0.016 0.000 0.208 71 K C -0.228 176.433 176.600 0.101 0.000 1.159 71 K CA -0.532 55.802 56.287 0.078 0.000 1.018 71 K CB 0.576 33.114 32.500 0.063 0.000 0.927 71 K HN 0.075 nan 8.250 nan 0.000 0.476 72 E N 1.137 121.412 120.200 0.126 0.000 2.373 72 E HA 0.262 4.603 4.350 -0.016 0.000 0.263 72 E C 0.141 176.776 176.600 0.057 0.000 1.073 72 E CA -0.364 56.133 56.400 0.162 0.000 0.894 72 E CB 0.748 30.542 29.700 0.157 0.000 1.008 72 E HN 0.293 nan 8.360 nan 0.000 0.420 83 G N 0.428 109.260 108.800 0.053 0.000 2.485 83 G HA2 -0.226 3.724 3.960 -0.016 0.000 0.181 83 G HA3 -0.226 3.724 3.960 -0.016 0.000 0.181 83 G C 0.933 175.893 174.900 0.100 0.000 0.999 83 G CA 0.344 45.498 45.100 0.091 0.000 0.721 83 G HN 0.100 nan 8.290 nan 0.000 0.486 84 R N 1.154 121.694 120.500 0.066 0.000 2.143 84 R HA 0.133 4.463 4.340 -0.016 0.000 0.239 84 R C 1.757 178.083 176.300 0.044 0.000 1.126 84 R CA 2.049 58.181 56.100 0.052 0.000 0.927 84 R CB -0.474 29.852 30.300 0.042 0.000 0.860 84 R HN 0.807 nan 8.270 nan 0.000 0.433 85 A N -0.711 122.143 122.820 0.057 0.000 2.440 85 A HA 0.346 4.656 4.320 -0.016 0.000 0.251 85 A C 0.211 177.881 177.584 0.143 0.000 1.089 85 A CA 0.328 52.402 52.037 0.062 0.000 0.779 85 A CB 0.112 19.146 19.000 0.057 0.000 1.022 85 A HN 0.705 nan 8.150 nan 0.000 0.492 86 F N 0.612 120.513 119.950 -0.081 0.000 2.441 86 F HA -0.274 4.243 4.527 -0.016 0.000 0.712 86 F C 1.142 176.810 175.800 -0.221 0.000 0.488 86 F CA 1.943 59.870 58.000 -0.121 0.000 1.074 86 F CB -1.545 37.394 39.000 -0.102 0.000 1.872 86 F HN 0.351 nan 8.300 nan 0.000 0.270 87 V N 1.188 120.834 119.914 -0.445 0.000 2.358 87 V HA -0.238 3.873 4.120 -0.016 0.000 0.246 87 V C 2.183 177.928 176.094 -0.582 0.000 1.047 87 V CA 2.879 64.767 62.300 -0.685 0.000 1.035 87 V CB -0.838 30.851 31.823 -0.223 0.000 0.658 87 V HN 0.722 nan 8.190 nan 0.000 0.452 88 T N -0.769 113.654 114.554 -0.218 0.000 2.737 88 T HA -0.220 4.121 4.350 -0.016 0.000 0.265 88 T C 1.673 176.299 174.700 -0.123 0.000 1.038 88 T CA 1.883 63.940 62.100 -0.073 0.000 1.144 88 T CB -0.328 68.534 68.868 -0.010 0.000 0.866 88 T HN 0.570 nan 8.240 nan 0.000 0.434 89 D N 0.366 120.660 120.400 -0.177 0.000 2.144 89 D HA -0.035 4.595 4.640 -0.016 0.000 0.200 89 D C 1.963 178.124 176.300 -0.232 0.000 0.978 89 D CA 0.373 54.288 54.000 -0.141 0.000 0.833 89 D CB -0.203 40.552 40.800 -0.074 0.000 0.961 89 D HN 0.136 nan 8.370 nan 0.000 0.470 90 L N -0.504 120.408 121.223 -0.519 0.000 2.017 90 L HA -0.085 4.245 4.340 -0.016 0.000 0.208 90 L C 1.630 178.262 176.870 -0.396 0.000 1.073 90 L CA 1.587 56.050 54.840 -0.628 0.000 0.745 90 L CB -0.565 40.770 42.059 -1.205 0.000 0.894 90 L HN 0.034 nan 8.230 nan 0.000 0.432 91 F N -0.090 119.727 119.950 -0.220 0.000 2.367 91 F HA -0.021 4.496 4.527 -0.017 0.000 0.298 91 F C 2.484 178.249 175.800 -0.057 0.000 1.094 91 F CA 0.805 58.726 58.000 -0.132 0.000 1.409 91 F CB -0.829 38.090 39.000 -0.133 0.000 1.064 91 F HN 0.203 nan 8.300 nan 0.000 0.528 92 E N 0.069 120.322 120.200 0.087 0.000 2.072 92 E HA -0.099 4.241 4.350 -0.016 0.000 0.190 92 E C 2.406 179.039 176.600 0.055 0.000 0.982 92 E CA 0.946 57.384 56.400 0.063 0.000 0.803 92 E CB -0.217 29.505 29.700 0.036 0.000 0.755 92 E HN 0.295 nan 8.360 nan 0.000 0.453 93 A N 0.576 123.417 122.820 0.035 0.000 1.968 93 A HA -0.158 4.152 4.320 -0.016 0.000 0.217 93 A C 2.317 179.924 177.584 0.039 0.000 1.169 93 A CA 0.981 53.053 52.037 0.058 0.000 0.638 93 A CB -0.811 18.218 19.000 0.049 0.000 0.812 93 A HN 0.448 nan 8.150 nan 0.000 0.446 94 C N -0.823 118.514 119.300 0.062 0.000 2.457 94 C HA -0.002 4.448 4.460 -0.016 0.000 0.278 94 C C 3.057 178.071 174.990 0.040 0.000 1.309 94 C CA 1.533 60.605 59.018 0.089 0.000 1.735 94 C CB -1.184 26.712 27.740 0.260 0.000 1.992 94 C HN 0.537 nan 8.230 nan 0.000 0.493 95 S N 0.622 116.355 115.700 0.055 0.000 2.368 95 S HA -0.027 4.434 4.470 -0.016 0.000 0.224 95 S C 2.178 176.765 174.600 -0.021 0.000 1.029 95 S CA 1.300 59.514 58.200 0.023 0.000 0.988 95 S CB -0.460 62.765 63.200 0.043 0.000 0.838 95 S HN 0.812 nan 8.310 nan 0.000 0.462 96 A N 1.177 123.989 122.820 -0.012 0.000 1.933 96 A HA 0.057 4.367 4.320 -0.016 0.000 0.218 96 A C 1.199 178.661 177.584 -0.203 0.000 1.175 96 A CA 0.749 52.782 52.037 -0.008 0.000 0.628 96 A CB -0.611 18.463 19.000 0.124 0.000 0.814 96 A HN 0.431 nan 8.150 nan 0.000 0.444 100 D N 0.539 120.908 120.400 -0.053 0.000 2.249 100 D HA -0.021 4.609 4.640 -0.016 0.000 0.205 100 D C 1.902 178.221 176.300 0.032 0.000 0.962 100 D CA 0.793 54.818 54.000 0.041 0.000 0.860 100 D CB 0.781 41.649 40.800 0.113 0.000 0.955 100 D HN 0.233 nan 8.370 nan 0.000 0.505 101 L N 0.761 121.970 121.223 -0.023 0.000 2.095 101 L HA 0.087 4.418 4.340 -0.016 0.000 0.204 101 L C 2.052 178.923 176.870 0.002 0.000 1.080 101 L CA 1.384 56.222 54.840 -0.003 0.000 0.759 101 L CB -0.474 41.574 42.059 -0.019 0.000 0.914 101 L HN -0.110 nan 8.230 nan 0.000 0.439 102 A N -2.190 120.600 122.820 -0.049 0.000 2.072 102 A HA -0.095 4.215 4.320 -0.016 0.000 0.216 102 A C 1.547 179.166 177.584 0.059 0.000 1.156 102 A CA 0.847 52.855 52.037 -0.048 0.000 0.701 102 A CB -0.669 18.251 19.000 -0.134 0.000 0.816 102 A HN 0.584 nan 8.150 nan 0.000 0.458 103 H N -1.586 117.485 119.070 0.002 0.000 2.529 103 H HA 0.132 4.678 4.556 -0.016 0.000 0.277 103 H C 0.384 175.717 175.328 0.008 0.000 1.004 103 H CA -1.133 54.915 56.048 0.001 0.000 1.167 103 H CB -0.635 29.131 29.762 0.006 0.000 1.445 103 H HN 0.401 nan 8.280 nan 0.000 0.554 104 C N 3.416 122.791 119.300 0.125 0.000 2.624 104 C HA 0.117 4.567 4.460 -0.016 0.000 0.397 104 C C -0.711 174.315 174.990 0.059 0.000 1.331 104 C CA -1.343 57.725 59.018 0.083 0.000 1.716 104 C CB 0.408 28.190 27.740 0.070 0.000 2.452 104 C HN 0.260 nan 8.230 nan 0.000 0.586 105 P HA -0.105 nan 4.420 nan 0.000 0.218 105 P C -0.206 177.108 177.300 0.023 0.000 1.148 105 P CA 1.411 64.525 63.100 0.024 0.000 0.822 105 P CB 0.029 31.740 31.700 0.018 0.000 0.784 106 K N 0.353 120.774 120.400 0.035 0.000 2.297 106 K HA 0.248 4.558 4.320 -0.016 0.000 0.286 106 K C -2.413 174.213 176.600 0.044 0.000 1.053 106 K CA -2.179 54.133 56.287 0.041 0.000 0.940 106 K CB -0.059 32.476 32.500 0.059 0.000 1.019 106 K HN -0.048 nan 8.250 nan 0.000 0.475 107 P HA -0.099 nan 4.420 nan 0.000 0.261 107 P C -0.667 176.666 177.300 0.056 0.000 1.173 107 P CA 0.405 63.531 63.100 0.043 0.000 0.760 107 P CB 0.330 32.054 31.700 0.040 0.000 0.783 108 T N 1.877 116.464 114.554 0.055 0.000 2.791 108 T HA 0.691 5.031 4.350 -0.016 0.000 0.288 108 T C -0.212 174.532 174.700 0.072 0.000 0.999 108 T CA -0.705 61.434 62.100 0.065 0.000 0.952 108 T CB 0.166 69.070 68.868 0.059 0.000 0.938 108 T HN 0.092 nan 8.240 nan 0.000 0.444 109 I N 2.500 123.127 120.570 0.094 0.000 2.493 109 I HA 0.686 4.846 4.170 -0.016 0.000 0.298 109 I C 0.320 176.516 176.117 0.132 0.000 0.998 109 I CA -1.326 60.046 61.300 0.121 0.000 1.137 109 I CB 1.907 40.005 38.000 0.164 0.000 1.310 109 I HN 0.848 nan 8.210 nan 0.000 0.445 110 A N 5.868 128.760 122.820 0.121 0.000 2.324 110 A HA 0.764 5.074 4.320 -0.016 0.000 0.330 110 A C -1.126 176.531 177.584 0.121 0.000 1.165 110 A CA -0.451 51.658 52.037 0.120 0.000 0.813 110 A CB 1.251 20.265 19.000 0.024 0.000 1.197 110 A HN 0.572 nan 8.150 nan 0.000 0.484 111 L N 3.625 124.955 121.223 0.178 0.000 2.318 111 L HA 0.599 4.930 4.340 -0.016 0.000 0.277 111 L C -1.137 175.861 176.870 0.214 0.000 1.008 111 L CA -0.195 54.752 54.840 0.177 0.000 0.846 111 L CB 1.317 43.445 42.059 0.114 0.000 1.220 111 L HN 0.373 nan 8.230 nan 0.000 0.423 112 V N 5.595 125.518 119.914 0.016 0.000 2.409 112 V HA 0.415 4.526 4.120 -0.016 0.000 0.291 112 V C 0.564 176.693 176.094 0.058 0.000 1.020 112 V CA -0.337 61.916 62.300 -0.079 0.000 0.848 112 V CB 1.405 32.998 31.823 -0.383 0.000 0.990 112 V HN 0.821 nan 8.190 nan 0.000 0.430 113 E N 3.071 123.351 120.200 0.134 0.000 2.562 113 E HA 0.427 4.768 4.350 -0.016 0.000 0.214 113 E C 0.709 177.339 176.600 0.050 0.000 0.979 113 E CA 0.316 56.776 56.400 0.100 0.000 1.002 113 E CB 1.410 31.200 29.700 0.150 0.000 1.048 113 E HN 0.697 nan 8.360 nan 0.000 0.488 114 G N 1.335 110.155 108.800 0.034 0.000 3.137 114 G HA2 0.440 4.390 3.960 -0.016 0.000 0.196 114 G HA3 0.440 4.390 3.960 -0.016 0.000 0.196 114 G C -1.290 173.544 174.900 -0.111 0.000 1.135 114 G CA -0.900 44.191 45.100 -0.014 0.000 0.803 114 G HN 0.128 nan 8.290 nan 0.000 0.619 115 I N 1.471 121.998 120.570 -0.071 0.000 2.371 115 I HA 0.581 4.741 4.170 -0.016 0.000 0.290 115 I C 0.217 176.330 176.117 -0.007 0.000 1.028 115 I CA -0.679 60.547 61.300 -0.123 0.000 1.345 115 I CB 1.227 39.175 38.000 -0.088 0.000 1.407 115 I HN 0.441 nan 8.210 nan 0.000 0.501 116 A N 5.909 128.682 122.820 -0.080 0.000 2.322 116 A HA 0.536 4.846 4.320 -0.016 0.000 0.327 116 A C -0.215 177.439 177.584 0.116 0.000 1.394 116 A CA -0.340 51.780 52.037 0.139 0.000 0.921 116 A CB 0.682 19.750 19.000 0.115 0.000 1.153 116 A HN 0.676 nan 8.150 nan 0.000 0.523 117 T N 1.717 116.334 114.554 0.106 0.000 2.893 117 T HA 0.645 4.986 4.350 -0.016 0.000 0.291 117 T C 0.674 175.401 174.700 0.045 0.000 1.028 117 T CA 1.083 63.221 62.100 0.064 0.000 0.995 117 T CB 0.983 69.865 68.868 0.024 0.000 1.051 117 T HN 2.456 nan 8.240 nan 0.000 0.470 118 A N 3.246 126.083 122.820 0.028 0.000 5.295 118 A HA -0.157 4.153 4.320 -0.016 0.000 0.313 118 A C 1.930 179.507 177.584 -0.013 0.000 1.912 118 A CA 1.628 53.667 52.037 0.003 0.000 0.714 118 A CB -2.149 16.853 19.000 0.004 0.000 1.319 118 A HN 2.056 nan 8.150 nan 0.000 0.375 119 A N -0.768 122.000 122.820 -0.087 0.000 2.172 119 A HA 0.345 4.655 4.320 -0.016 0.000 0.216 119 A C 2.419 179.951 177.584 -0.087 0.000 1.154 119 A CA 2.074 54.011 52.037 -0.167 0.000 0.701 119 A CB -1.268 17.386 19.000 -0.577 0.000 0.789 119 A HN 2.284 nan 8.150 nan 0.000 0.465 120 G N -0.738 108.050 108.800 -0.020 0.000 2.494 120 G HA2 0.071 4.021 3.960 -0.016 0.000 0.216 120 G HA3 0.071 4.021 3.960 -0.016 0.000 0.216 120 G C 1.316 176.361 174.900 0.240 0.000 1.140 120 G CA 0.868 46.017 45.100 0.081 0.000 0.801 120 G HN 0.463 nan 8.290 nan 0.000 0.536 121 L N 0.276 121.600 121.223 0.168 0.000 2.179 121 L HA 0.172 4.503 4.340 -0.016 0.000 0.208 121 L C 2.614 179.563 176.870 0.131 0.000 1.096 121 L CA 1.792 56.743 54.840 0.185 0.000 0.779 121 L CB -0.383 41.773 42.059 0.160 0.000 0.922 121 L HN 0.341 nan 8.230 nan 0.000 0.443 122 Q N -0.507 119.343 119.800 0.083 0.000 2.084 122 Q HA -0.157 4.173 4.340 -0.016 0.000 0.202 122 Q C 1.203 177.243 176.000 0.067 0.000 0.978 122 Q CA 0.988 56.820 55.803 0.048 0.000 0.844 122 Q CB -0.181 28.567 28.738 0.016 0.000 0.898 122 Q HN 0.440 nan 8.270 nan 0.000 0.426 126 A N -0.507 122.316 122.820 0.006 0.000 2.072 126 A HA 0.288 4.598 4.320 -0.016 0.000 0.216 126 A C 1.053 178.637 177.584 -0.001 0.000 1.156 126 A CA 1.073 53.105 52.037 -0.009 0.000 0.701 126 A CB -0.774 18.221 19.000 -0.009 0.000 0.816 126 A HN 0.727 nan 8.150 nan 0.000 0.458 127 C N 1.319 120.629 119.300 0.017 0.000 2.644 127 C HA 0.126 4.576 4.460 -0.016 0.000 0.417 127 C C 1.429 176.418 174.990 -0.003 0.000 1.304 127 C CA -0.527 58.505 59.018 0.023 0.000 2.035 127 C CB -0.102 27.666 27.740 0.047 0.000 2.673 127 C HN 0.594 nan 8.230 nan 0.000 0.602 128 D N 1.031 121.434 120.400 0.006 0.000 2.133 128 D HA -0.079 4.551 4.640 -0.016 0.000 0.195 128 D C 0.357 176.637 176.300 -0.033 0.000 0.997 128 D CA 1.519 55.515 54.000 -0.006 0.000 0.840 128 D CB 0.207 41.015 40.800 0.012 0.000 0.947 128 D HN 0.487 nan 8.370 nan 0.000 0.452 129 L N -0.825 120.380 121.223 -0.030 0.000 2.371 129 L HA 0.626 4.956 4.340 -0.016 0.000 0.262 129 L C -0.958 175.833 176.870 -0.132 0.000 1.006 129 L CA -0.899 53.878 54.840 -0.105 0.000 0.818 129 L CB 2.521 44.573 42.059 -0.011 0.000 1.354 129 L HN -0.209 nan 8.230 nan 0.000 0.415 130 A N 1.796 124.421 122.820 -0.325 0.000 2.429 130 A HA 0.740 5.050 4.320 -0.016 0.000 0.289 130 A C -1.974 175.370 177.584 -0.400 0.000 1.043 130 A CA -0.307 51.588 52.037 -0.236 0.000 0.722 130 A CB 0.900 19.799 19.000 -0.169 0.000 1.243 130 A HN 0.522 nan 8.150 nan 0.000 0.415 131 Y N 0.873 121.174 120.300 0.001 0.000 2.429 131 Y HA 0.745 5.285 4.550 -0.018 0.000 0.342 131 Y C 0.548 176.460 175.900 0.021 0.000 1.004 131 Y CA -0.004 58.103 58.100 0.013 0.000 1.075 131 Y CB 2.423 40.903 38.460 0.034 0.000 1.214 131 Y HN 1.005 nan 8.280 nan 0.000 0.455 132 A N 1.044 123.979 122.820 0.191 0.000 2.532 132 A HA 0.776 5.086 4.320 -0.016 0.000 0.290 132 A C -0.617 177.037 177.584 0.117 0.000 1.143 132 A CA -0.664 51.463 52.037 0.150 0.000 0.728 132 A CB 1.031 20.167 19.000 0.227 0.000 1.317 132 A HN 0.719 nan 8.150 nan 0.000 0.414 133 S N 0.422 116.174 115.700 0.086 0.000 2.669 133 S HA 0.546 5.007 4.470 -0.016 0.000 0.270 133 S C -1.767 172.873 174.600 0.068 0.000 1.225 133 S CA -0.703 57.534 58.200 0.061 0.000 0.991 133 S CB 0.857 64.085 63.200 0.047 0.000 0.987 133 S HN 0.516 nan 8.310 nan 0.000 0.552 134 P HA 0.104 nan 4.420 nan 0.000 0.237 134 P C 0.745 178.076 177.300 0.052 0.000 1.178 134 P CA 0.775 63.911 63.100 0.060 0.000 0.766 134 P CB -0.185 31.541 31.700 0.044 0.000 0.876 135 A N -0.327 122.512 122.820 0.032 0.000 2.308 135 A HA 0.471 4.781 4.320 -0.016 0.000 0.217 135 A C 1.300 178.867 177.584 -0.028 0.000 1.216 135 A CA 0.009 52.051 52.037 0.009 0.000 0.864 135 A CB -0.517 18.486 19.000 0.006 0.000 0.902 135 A HN 0.230 nan 8.150 nan 0.000 0.499 136 A N 0.932 123.731 122.820 -0.036 0.000 2.450 136 A HA 0.539 4.850 4.320 -0.016 0.000 0.255 136 A C 0.397 177.785 177.584 -0.327 0.000 1.096 136 A CA -0.144 51.776 52.037 -0.195 0.000 0.778 136 A CB 0.071 18.975 19.000 -0.161 0.000 1.031 136 A HN 0.516 nan 8.150 nan 0.000 0.494 137 R N 1.053 121.240 120.500 -0.522 0.000 2.711 137 R HA 0.639 4.969 4.340 -0.016 0.000 0.284 137 R C -1.734 174.128 176.300 -0.730 0.000 0.968 137 R CA -0.365 55.488 56.100 -0.412 0.000 0.924 137 R CB 1.711 31.910 30.300 -0.168 0.000 1.162 137 R HN 0.629 nan 8.270 nan 0.000 0.465 138 F N 0.643 120.640 119.950 0.077 0.000 2.518 138 F HA 0.518 5.035 4.527 -0.017 0.000 0.323 138 F C -0.051 175.806 175.800 0.096 0.000 1.129 138 F CA -0.842 57.211 58.000 0.089 0.000 0.920 138 F CB 1.876 40.946 39.000 0.117 0.000 1.160 138 F HN 0.378 nan 8.300 nan 0.000 0.440 139 C N 4.433 123.849 119.300 0.195 0.000 3.173 139 C HA 0.772 5.222 4.460 -0.016 0.000 0.310 139 C C -1.349 173.686 174.990 0.075 0.000 1.306 139 C CA -0.837 58.250 59.018 0.115 0.000 1.426 139 C CB 1.560 29.316 27.740 0.027 0.000 1.800 139 C HN 0.862 nan 8.230 nan 0.000 0.470 140 L N 5.215 126.456 121.223 0.031 0.000 2.462 140 L HA 0.359 4.689 4.340 -0.016 0.000 0.255 140 L C -1.692 175.135 176.870 -0.071 0.000 1.076 140 L CA -0.901 53.922 54.840 -0.029 0.000 0.920 140 L CB 1.891 43.914 42.059 -0.059 0.000 1.214 140 L HN 0.608 nan 8.230 nan 0.000 0.472 141 P HA 0.037 nan 4.420 nan 0.000 0.255 141 P C 1.319 178.578 177.300 -0.069 0.000 1.357 141 P CA 0.134 63.198 63.100 -0.060 0.000 0.839 141 P CB 0.586 32.265 31.700 -0.035 0.000 1.356 142 G N 2.008 110.739 108.800 -0.114 0.000 2.574 142 G HA2 -0.323 3.627 3.960 -0.016 0.000 0.220 142 G HA3 -0.323 3.627 3.960 -0.016 0.000 0.220 142 G C 1.573 176.439 174.900 -0.058 0.000 1.173 142 G CA 1.749 46.784 45.100 -0.107 0.000 0.772 142 G HN 0.289 nan 8.290 nan 0.000 0.585 143 V N -1.447 118.419 119.914 -0.080 0.000 2.688 143 V HA -0.176 3.934 4.120 -0.016 0.000 0.256 143 V C 2.403 178.499 176.094 0.003 0.000 1.084 143 V CA 2.343 64.641 62.300 -0.004 0.000 1.103 143 V CB -0.763 31.064 31.823 0.007 0.000 0.688 143 V HN 0.488 nan 8.190 nan 0.000 0.480 144 Q N 0.841 120.631 119.800 -0.016 0.000 2.172 144 Q HA -0.015 4.315 4.340 -0.016 0.000 0.200 144 Q C 1.713 177.715 176.000 0.003 0.000 0.964 144 Q CA 1.410 57.207 55.803 -0.010 0.000 0.855 144 Q CB -0.191 28.534 28.738 -0.021 0.000 0.918 144 Q HN 0.687 nan 8.270 nan 0.000 0.444 145 N N -0.648 118.058 118.700 0.009 0.000 2.336 145 N HA 0.057 4.787 4.740 -0.016 0.000 0.189 145 N C 0.571 176.100 175.510 0.032 0.000 1.113 145 N CA 0.914 53.977 53.050 0.022 0.000 0.858 145 N CB 1.266 39.771 38.487 0.029 0.000 0.970 145 N HN 0.345 nan 8.380 nan 0.000 0.471 146 G N 0.110 108.931 108.800 0.035 0.000 2.147 146 G HA2 -0.173 3.777 3.960 -0.016 0.000 0.244 146 G HA3 -0.173 3.777 3.960 -0.016 0.000 0.244 146 G C 0.230 175.168 174.900 0.063 0.000 1.005 146 G CA 0.079 45.207 45.100 0.046 0.000 0.713 146 G HN 0.612 nan 8.290 nan 0.000 0.515 147 G N -0.796 108.046 108.800 0.070 0.000 2.564 147 G HA2 0.615 4.565 3.960 -0.016 0.000 0.282 147 G HA3 0.615 4.565 3.960 -0.016 0.000 0.282 147 G C -0.148 174.819 174.900 0.112 0.000 1.469 147 G CA -0.358 44.797 45.100 0.092 0.000 1.185 147 G HN 0.534 nan 8.290 nan 0.000 0.585 151 T N 1.453 115.988 114.554 -0.031 0.000 2.777 151 T HA -0.012 4.328 4.350 -0.016 0.000 0.266 151 T C -0.631 174.071 174.700 0.002 0.000 1.040 151 T CA 1.467 63.552 62.100 -0.025 0.000 1.141 151 T CB -1.682 67.156 68.868 -0.050 0.000 0.868 151 T HN 0.333 nan 8.240 nan 0.000 0.444 152 P HA 0.239 nan 4.420 nan 0.000 0.233 152 P C 1.390 178.695 177.300 0.009 0.000 1.167 152 P CA 0.931 64.034 63.100 0.005 0.000 0.770 152 P CB -0.250 31.450 31.700 -0.001 0.000 0.837 153 A N -0.074 122.756 122.820 0.017 0.000 2.066 153 A HA -0.020 4.291 4.320 -0.016 0.000 0.218 153 A C 2.266 179.868 177.584 0.031 0.000 1.157 153 A CA 0.925 52.981 52.037 0.032 0.000 0.670 153 A CB -1.342 17.707 19.000 0.081 0.000 0.804 153 A HN 0.035 nan 8.150 nan 0.000 0.453 154 V N -0.121 119.806 119.914 0.022 0.000 2.270 154 V HA -0.237 3.873 4.120 -0.016 0.000 0.245 154 V C 3.036 179.128 176.094 -0.003 0.000 1.043 154 V CA 2.028 64.334 62.300 0.010 0.000 1.014 154 V CB -1.226 30.599 31.823 0.002 0.000 0.645 154 V HN 0.566 nan 8.190 nan 0.000 0.447 155 A N -0.381 122.434 122.820 -0.008 0.000 1.969 155 A HA -0.103 4.208 4.320 -0.016 0.000 0.218 155 A C 2.309 179.884 177.584 -0.016 0.000 1.169 155 A CA 1.744 53.771 52.037 -0.017 0.000 0.635 155 A CB -0.539 18.451 19.000 -0.015 0.000 0.810 155 A HN 0.354 nan 8.150 nan 0.000 0.445 156 V N 0.951 120.862 119.914 -0.005 0.000 2.548 156 V HA -0.179 3.932 4.120 -0.016 0.000 0.249 156 V C 2.775 178.859 176.094 -0.018 0.000 1.055 156 V CA 2.054 64.348 62.300 -0.009 0.000 1.065 156 V CB -0.757 31.072 31.823 0.009 0.000 0.681 156 V HN 0.777 nan 8.190 nan 0.000 0.462 157 S N 0.140 115.837 115.700 -0.007 0.000 2.515 157 S HA -0.107 4.353 4.470 -0.016 0.000 0.231 157 S C 1.903 176.491 174.600 -0.020 0.000 0.987 157 S CA 0.696 58.892 58.200 -0.007 0.000 0.936 157 S CB -0.218 62.989 63.200 0.010 0.000 0.766 157 S HN 0.447 nan 8.310 nan 0.000 0.528 158 R N 0.463 120.947 120.500 -0.026 0.000 2.223 158 R HA 0.382 4.712 4.340 -0.016 0.000 0.198 158 R C 1.895 178.166 176.300 -0.047 0.000 0.984 158 R CA 0.562 56.644 56.100 -0.030 0.000 1.018 158 R CB -0.510 29.775 30.300 -0.026 0.000 0.945 158 R HN 0.395 nan 8.270 nan 0.000 0.479 159 V N 0.969 120.846 119.914 -0.060 0.000 2.685 159 V HA 0.184 4.294 4.120 -0.016 0.000 0.244 159 V C 1.061 177.086 176.094 -0.115 0.000 1.054 159 V CA 0.843 63.090 62.300 -0.088 0.000 1.076 159 V CB -0.235 31.531 31.823 -0.096 0.000 0.725 159 V HN 0.188 nan 8.190 nan 0.000 0.467 160 I N -1.876 118.630 120.570 -0.107 0.000 2.740 160 I HA 0.848 5.008 4.170 -0.016 0.000 0.303 160 I C 0.520 176.577 176.117 -0.100 0.000 1.044 160 I CA -0.890 60.326 61.300 -0.139 0.000 1.064 160 I CB 1.489 39.380 38.000 -0.181 0.000 1.249 160 I HN 0.068 nan 8.210 nan 0.000 0.433 161 G N 2.639 111.368 108.800 -0.118 0.000 2.630 161 G HA2 0.068 4.018 3.960 -0.016 0.000 0.236 161 G HA3 0.068 4.018 3.960 -0.016 0.000 0.236 161 G C 0.601 175.473 174.900 -0.048 0.000 1.248 161 G CA -0.334 44.718 45.100 -0.081 0.000 0.844 161 G HN 0.968 nan 8.290 nan 0.000 0.588 162 R N -0.072 120.413 120.500 -0.025 0.000 2.113 162 R HA -0.149 4.181 4.340 -0.016 0.000 0.244 162 R C 2.651 178.961 176.300 0.017 0.000 1.142 162 R CA 1.562 57.663 56.100 0.000 0.000 0.953 162 R CB -0.120 30.182 30.300 0.003 0.000 0.860 162 R HN 0.478 nan 8.270 nan 0.000 0.438 163 R N -0.104 120.403 120.500 0.011 0.000 2.073 163 R HA -0.075 4.255 4.340 -0.016 0.000 0.234 163 R C 2.218 178.561 176.300 0.072 0.000 1.134 163 R CA 1.459 57.582 56.100 0.038 0.000 0.952 163 R CB -0.832 29.485 30.300 0.028 0.000 0.850 163 R HN 0.345 nan 8.270 nan 0.000 0.433 164 A N 0.808 123.656 122.820 0.046 0.000 1.883 164 A HA -0.133 4.177 4.320 -0.016 0.000 0.217 164 A C 2.422 180.094 177.584 0.147 0.000 1.186 164 A CA 2.000 54.109 52.037 0.121 0.000 0.624 164 A CB -0.610 18.323 19.000 -0.112 0.000 0.822 164 A HN 0.147 nan 8.150 nan 0.000 0.444 165 V N -0.967 118.988 119.914 0.069 0.000 2.427 165 V HA -0.179 3.931 4.120 -0.016 0.000 0.248 165 V C 2.510 178.650 176.094 0.077 0.000 1.051 165 V CA 2.280 64.618 62.300 0.063 0.000 1.048 165 V CB -1.785 30.063 31.823 0.042 0.000 0.666 165 V HN 0.519 nan 8.190 nan 0.000 0.456 166 T N -0.594 114.012 114.554 0.087 0.000 2.746 166 T HA -0.135 4.205 4.350 -0.016 0.000 0.267 166 T C 1.019 175.783 174.700 0.107 0.000 1.039 166 T CA 1.220 63.384 62.100 0.107 0.000 1.142 166 T CB -0.060 68.864 68.868 0.093 0.000 0.866 166 T HN 0.678 nan 8.240 nan 0.000 0.444 170 L N 1.152 122.371 121.223 -0.007 0.000 2.209 170 L HA 0.002 4.333 4.340 -0.016 0.000 0.207 170 L C 2.709 179.595 176.870 0.026 0.000 1.094 170 L CA 1.994 56.879 54.840 0.074 0.000 0.790 170 L CB -0.158 41.980 42.059 0.131 0.000 0.932 170 L HN 0.707 nan 8.230 nan 0.000 0.447 171 T N -4.468 110.090 114.554 0.007 0.000 3.031 171 T HA 0.149 4.489 4.350 -0.016 0.000 0.254 171 T C 1.541 176.208 174.700 -0.055 0.000 1.060 171 T CA 0.613 62.703 62.100 -0.017 0.000 1.135 171 T CB 0.350 69.206 68.868 -0.020 0.000 0.896 171 T HN 0.355 nan 8.240 nan 0.000 0.472 172 G N 1.736 110.497 108.800 -0.065 0.000 2.143 172 G HA2 -0.000 3.950 3.960 -0.016 0.000 0.248 172 G HA3 -0.000 3.950 3.960 -0.016 0.000 0.248 172 G C 0.237 175.072 174.900 -0.107 0.000 0.991 172 G CA 0.054 45.105 45.100 -0.082 0.000 0.689 172 G HN 1.173 nan 8.290 nan 0.000 0.522 173 A N 0.085 122.808 122.820 -0.162 0.000 2.351 173 A HA 0.793 5.103 4.320 -0.016 0.000 0.257 173 A C 0.885 178.212 177.584 -0.429 0.000 1.087 173 A CA 0.860 52.676 52.037 -0.369 0.000 0.798 173 A CB 0.424 19.048 19.000 -0.627 0.000 1.033 173 A HN 1.677 nan 8.150 nan 0.000 0.488 174 T N -0.394 113.900 114.554 -0.433 0.000 2.837 174 T HA 0.640 4.981 4.350 -0.016 0.000 0.285 174 T C -0.753 173.673 174.700 -0.457 0.000 0.984 174 T CA -0.195 61.745 62.100 -0.268 0.000 1.049 174 T CB 0.421 69.198 68.868 -0.151 0.000 0.947 174 T HN 0.393 nan 8.240 nan 0.000 0.472 175 Y N 1.078 121.297 120.300 -0.135 0.000 2.485 175 Y HA 0.444 4.985 4.550 -0.016 0.000 0.345 175 Y C 0.597 176.564 175.900 0.111 0.000 0.998 175 Y CA -1.267 56.740 58.100 -0.155 0.000 1.059 175 Y CB 1.405 39.563 38.460 -0.503 0.000 1.234 175 Y HN 0.792 nan 8.280 nan 0.000 0.461 176 D N 0.675 121.242 120.400 0.279 0.000 2.380 176 D HA 0.182 4.812 4.640 -0.016 0.000 0.254 176 D C 0.894 177.464 176.300 0.450 0.000 1.288 176 D CA -0.203 53.964 54.000 0.278 0.000 1.008 176 D CB 0.463 41.366 40.800 0.172 0.000 1.099 176 D HN 0.577 nan 8.370 nan 0.000 0.537 177 A N -0.609 122.431 122.820 0.367 0.000 2.167 177 A HA -0.094 4.216 4.320 -0.016 0.000 0.214 177 A C 1.479 179.199 177.584 0.226 0.000 1.151 177 A CA 0.825 53.101 52.037 0.399 0.000 0.735 177 A CB -0.428 18.746 19.000 0.290 0.000 0.802 177 A HN 0.532 nan 8.150 nan 0.000 0.467 178 D N -1.620 118.907 120.400 0.211 0.000 2.213 178 D HA -0.114 4.516 4.640 -0.016 0.000 0.205 178 D C 1.571 177.969 176.300 0.164 0.000 0.961 178 D CA 0.832 54.922 54.000 0.150 0.000 0.853 178 D CB -0.149 40.733 40.800 0.136 0.000 0.967 178 D HN 0.784 nan 8.370 nan 0.000 0.496 179 W N 2.162 123.489 121.300 0.045 0.000 2.443 179 W HA 0.083 4.733 4.660 -0.016 0.000 0.296 179 W C 2.421 178.882 176.519 -0.097 0.000 1.202 179 W CA 1.457 58.805 57.345 0.006 0.000 1.312 179 W CB -0.052 29.462 29.460 0.091 0.000 1.120 179 W HN -0.097 nan 8.180 nan 0.000 0.536 180 A N 0.455 123.379 122.820 0.174 0.000 1.940 180 A HA -0.224 4.087 4.320 -0.016 0.000 0.219 180 A C 1.922 179.332 177.584 -0.289 0.000 1.176 180 A CA 1.893 53.818 52.037 -0.187 0.000 0.631 180 A CB -1.148 17.562 19.000 -0.482 0.000 0.814 180 A HN 0.440 nan 8.150 nan 0.000 0.446 181 L N -0.456 120.668 121.223 -0.166 0.000 2.056 181 L HA 0.014 4.345 4.340 -0.016 0.000 0.207 181 L C 2.633 179.381 176.870 -0.202 0.000 1.078 181 L CA 2.182 56.928 54.840 -0.156 0.000 0.749 181 L CB -0.739 41.278 42.059 -0.070 0.000 0.901 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 A N -0.511 122.170 122.820 -0.232 0.000 1.930 182 A HA -0.008 4.303 4.320 -0.016 0.000 0.217 182 A C 2.348 179.698 177.584 -0.391 0.000 1.175 182 A CA 1.532 53.404 52.037 -0.274 0.000 0.627 182 A CB -1.045 17.798 19.000 -0.262 0.000 0.815 182 A HN 0.549 nan 8.150 nan 0.000 0.443 183 A N -2.118 120.341 122.820 -0.601 0.000 2.119 183 A HA 0.394 4.704 4.320 -0.016 0.000 0.216 183 A C 1.840 179.167 177.584 -0.428 0.000 1.152 183 A CA 1.366 53.001 52.037 -0.670 0.000 0.708 183 A CB -0.716 17.562 19.000 -1.203 0.000 0.805 183 A HN 1.887 nan 8.150 nan 0.000 0.460 184 G N -1.819 106.769 108.800 -0.353 0.000 2.144 184 G HA2 -0.208 3.742 3.960 -0.016 0.000 0.218 184 G HA3 -0.208 3.742 3.960 -0.016 0.000 0.218 184 G C 0.678 175.416 174.900 -0.270 0.000 0.988 184 G CA 0.453 45.395 45.100 -0.264 0.000 0.659 184 G HN 0.650 nan 8.290 nan 0.000 0.522 185 L N 0.830 121.852 121.223 -0.335 0.000 2.141 185 L HA 0.420 4.750 4.340 -0.016 0.000 0.209 185 L C 1.495 178.152 176.870 -0.355 0.000 1.094 185 L CA 2.087 56.717 54.840 -0.350 0.000 0.763 185 L CB -0.100 41.686 42.059 -0.456 0.000 0.908 185 L HN 0.630 nan 8.230 nan 0.000 0.437 186 I N -6.086 114.275 120.570 -0.349 0.000 3.042 186 I HA 0.372 4.532 4.170 -0.016 0.000 0.310 186 I C 0.583 176.530 176.117 -0.282 0.000 1.117 186 I CA -0.834 60.283 61.300 -0.304 0.000 1.003 186 I CB 1.317 39.175 38.000 -0.236 0.000 1.228 186 I HN -0.238 nan 8.210 nan 0.000 0.443 187 N N 1.343 119.813 118.700 -0.384 0.000 2.290 187 N HA 0.129 4.860 4.740 -0.016 0.000 0.179 187 N C 0.092 175.516 175.510 -0.144 0.000 1.016 187 N CA 0.857 53.701 53.050 -0.345 0.000 0.871 187 N CB 0.280 38.395 38.487 -0.620 0.000 0.987 187 N HN 0.543 nan 8.380 nan 0.000 0.431 188 R N -0.496 119.967 120.500 -0.062 0.000 2.687 188 R HA 0.409 4.740 4.340 -0.016 0.000 0.265 188 R C -1.483 174.874 176.300 0.095 0.000 1.048 188 R CA -0.529 55.616 56.100 0.075 0.000 0.884 188 R CB 1.791 32.201 30.300 0.183 0.000 1.258 188 R HN -0.098 nan 8.270 nan 0.000 0.469 189 I N 3.609 124.208 120.570 0.049 0.000 2.359 189 I HA 0.386 4.546 4.170 -0.016 0.000 0.294 189 I C -0.595 175.525 176.117 0.004 0.000 0.987 189 I CA -0.535 60.793 61.300 0.048 0.000 1.225 189 I CB 1.133 39.160 38.000 0.045 0.000 1.366 189 I HN 0.257 nan 8.210 nan 0.000 0.466 190 L N 7.475 128.694 121.223 -0.007 0.000 2.370 190 L HA 0.547 4.877 4.340 -0.016 0.000 0.266 190 L C -2.474 174.380 176.870 -0.027 0.000 1.002 190 L CA -1.878 52.920 54.840 -0.070 0.000 0.818 190 L CB 1.954 43.916 42.059 -0.162 0.000 1.325 190 L HN 0.286 nan 8.230 nan 0.000 0.418 191 P HA -0.011 nan 4.420 nan 0.000 0.268 191 P C 0.324 177.624 177.300 0.001 0.000 1.204 191 P CA -0.079 63.017 63.100 -0.006 0.000 0.768 191 P CB 0.640 32.336 31.700 -0.008 0.000 0.842 192 E N 2.668 122.876 120.200 0.013 0.000 2.331 192 E HA -0.222 4.119 4.350 -0.016 0.000 0.199 192 E C 1.471 178.082 176.600 0.018 0.000 1.008 192 E CA 1.259 57.671 56.400 0.020 0.000 0.843 192 E CB -0.031 29.684 29.700 0.025 0.000 0.761 192 E HN 0.482 nan 8.360 nan 0.000 0.507 193 A N 0.052 122.880 122.820 0.012 0.000 2.072 193 A HA 0.183 4.493 4.320 -0.016 0.000 0.216 193 A C 1.868 179.458 177.584 0.010 0.000 1.156 193 A CA 1.087 53.131 52.037 0.012 0.000 0.701 193 A CB 0.195 19.201 19.000 0.010 0.000 0.816 193 A HN 0.206 nan 8.150 nan 0.000 0.458 194 A N -1.422 121.402 122.820 0.007 0.000 2.571 194 A HA 0.495 4.806 4.320 -0.016 0.000 0.274 194 A C 1.376 178.968 177.584 0.014 0.000 1.196 194 A CA 0.104 52.148 52.037 0.012 0.000 0.957 194 A CB -0.239 18.768 19.000 0.012 0.000 1.150 194 A HN 0.375 nan 8.150 nan 0.000 0.539 195 L N 0.063 121.290 121.223 0.007 0.000 2.023 195 L HA 0.056 4.386 4.340 -0.016 0.000 0.205 195 L C 2.533 179.411 176.870 0.012 0.000 1.073 195 L CA 2.467 57.312 54.840 0.009 0.000 0.745 195 L CB -0.586 41.486 42.059 0.021 0.000 0.900 195 L HN 0.332 nan 8.230 nan 0.000 0.435 196 A N -1.090 121.727 122.820 -0.005 0.000 1.940 196 A HA -0.255 4.055 4.320 -0.016 0.000 0.219 196 A C 2.331 179.897 177.584 -0.030 0.000 1.176 196 A CA 2.518 54.532 52.037 -0.037 0.000 0.631 196 A CB -1.381 17.597 19.000 -0.037 0.000 0.814 196 A HN 0.653 nan 8.150 nan 0.000 0.446 197 T N -3.738 110.812 114.554 -0.007 0.000 2.896 197 T HA -0.135 4.205 4.350 -0.016 0.000 0.263 197 T C 1.830 176.517 174.700 -0.022 0.000 1.050 197 T CA 1.594 63.687 62.100 -0.013 0.000 1.140 197 T CB -0.571 68.297 68.868 -0.001 0.000 0.877 197 T HN 0.604 nan 8.240 nan 0.000 0.457 198 H N 0.750 119.757 119.070 -0.105 0.000 2.387 198 H HA 0.095 4.643 4.556 -0.015 0.000 0.299 198 H C 1.978 177.175 175.328 -0.219 0.000 1.090 198 H CA 1.534 57.483 56.048 -0.165 0.000 1.332 198 H CB -0.286 29.357 29.762 -0.198 0.000 1.386 198 H HN 0.222 nan 8.280 nan 0.000 0.516 199 V N -0.055 119.817 119.914 -0.071 0.000 3.041 199 V HA -0.081 4.029 4.120 -0.016 0.000 0.260 199 V C 2.279 178.324 176.094 -0.081 0.000 1.105 199 V CA 1.242 63.487 62.300 -0.091 0.000 1.125 199 V CB -0.439 31.378 31.823 -0.010 0.000 0.730 199 V HN 0.609 nan 8.190 nan 0.000 0.479 200 A N -0.656 122.114 122.820 -0.083 0.000 2.044 200 A HA -0.030 4.280 4.320 -0.016 0.000 0.213 200 A C 1.791 179.321 177.584 -0.089 0.000 1.169 200 A CA 0.911 52.908 52.037 -0.068 0.000 0.724 200 A CB -0.143 18.825 19.000 -0.053 0.000 0.840 200 A HN 0.470 nan 8.150 nan 0.000 0.463 201 D N -0.737 119.579 120.400 -0.139 0.000 2.348 201 D HA 0.063 4.693 4.640 -0.016 0.000 0.211 201 D C 1.575 177.755 176.300 -0.201 0.000 0.998 201 D CA 0.368 54.272 54.000 -0.160 0.000 0.873 201 D CB 0.435 41.126 40.800 -0.182 0.000 0.925 201 D HN 0.429 nan 8.370 nan 0.000 0.524 202 L N 0.105 121.185 121.223 -0.238 0.000 2.316 202 L HA 0.208 4.538 4.340 -0.016 0.000 0.207 202 L C 2.049 178.863 176.870 -0.093 0.000 1.070 202 L CA 0.562 55.276 54.840 -0.210 0.000 0.820 202 L CB 0.071 41.951 42.059 -0.299 0.000 0.992 202 L HN -0.104 nan 8.230 nan 0.000 0.466 203 A N -0.470 122.310 122.820 -0.068 0.000 2.014 203 A HA 0.047 4.357 4.320 -0.016 0.000 0.218 203 A C 2.179 179.757 177.584 -0.011 0.000 1.163 203 A CA 1.125 53.153 52.037 -0.015 0.000 0.652 203 A CB -1.146 17.856 19.000 0.002 0.000 0.808 203 A HN 0.488 nan 8.150 nan 0.000 0.449 204 G N -0.244 108.536 108.800 -0.033 0.000 2.404 204 G HA2 0.033 3.984 3.960 -0.016 0.000 0.215 204 G HA3 0.033 3.984 3.960 -0.016 0.000 0.215 204 G C 1.702 176.594 174.900 -0.013 0.000 1.174 204 G CA 1.198 46.285 45.100 -0.021 0.000 0.780 204 G HN 0.733 nan 8.290 nan 0.000 0.537 205 A N -0.038 122.763 122.820 -0.032 0.000 2.015 205 A HA 0.184 4.495 4.320 -0.016 0.000 0.219 205 A C 2.273 179.848 177.584 -0.016 0.000 1.163 205 A CA 1.375 53.396 52.037 -0.027 0.000 0.646 205 A CB -0.257 18.717 19.000 -0.045 0.000 0.806 205 A HN 0.382 nan 8.150 nan 0.000 0.448 206 L N -0.742 120.475 121.223 -0.010 0.000 2.179 206 L HA 0.175 4.505 4.340 -0.016 0.000 0.208 206 L C 2.372 179.252 176.870 0.017 0.000 1.096 206 L CA 1.754 56.593 54.840 -0.002 0.000 0.779 206 L CB -0.500 41.563 42.059 0.006 0.000 0.922 206 L HN 0.284 nan 8.230 nan 0.000 0.443 207 A N -1.350 121.501 122.820 0.052 0.000 2.238 207 A HA 0.402 4.712 4.320 -0.016 0.000 0.208 207 A C 2.011 179.700 177.584 0.175 0.000 1.177 207 A CA 0.837 52.957 52.037 0.139 0.000 0.804 207 A CB -0.601 18.480 19.000 0.135 0.000 0.823 207 A HN 0.433 nan 8.150 nan 0.000 0.482 208 A N -0.836 122.025 122.820 0.068 0.000 2.288 208 A HA 0.294 4.604 4.320 -0.016 0.000 0.216 208 A C 1.204 178.787 177.584 -0.002 0.000 1.199 208 A CA -0.318 51.748 52.037 0.049 0.000 0.891 208 A CB 0.123 19.138 19.000 0.026 0.000 0.923 208 A HN 0.292 nan 8.150 nan 0.000 0.500 209 R N 0.548 121.029 120.500 -0.031 0.000 2.738 209 R HA 0.087 4.417 4.340 -0.016 0.000 0.275 209 R C -0.351 175.890 176.300 -0.099 0.000 1.121 209 R CA -0.557 55.505 56.100 -0.062 0.000 1.207 209 R CB -0.281 29.977 30.300 -0.069 0.000 1.141 209 R HN 0.276 nan 8.270 nan 0.000 0.571 210 N N 2.078 120.716 118.700 -0.104 0.000 2.416 210 N HA -0.068 4.662 4.740 -0.016 0.000 0.271 210 N C 0.834 176.256 175.510 -0.146 0.000 1.245 210 N CA 0.309 53.288 53.050 -0.117 0.000 0.940 210 N CB 0.624 39.044 38.487 -0.112 0.000 1.175 210 N HN 0.240 nan 8.380 nan 0.000 0.483 211 Q N 2.946 122.638 119.800 -0.180 0.000 2.030 211 Q HA -0.155 4.176 4.340 -0.016 0.000 0.204 211 Q C 1.629 177.551 176.000 -0.130 0.000 0.986 211 Q CA 1.921 57.600 55.803 -0.206 0.000 0.843 211 Q CB -0.714 27.826 28.738 -0.329 0.000 0.904 211 Q HN 0.755 nan 8.270 nan 0.000 0.420 212 A N 1.363 124.126 122.820 -0.094 0.000 1.883 212 A HA -0.136 4.175 4.320 -0.016 0.000 0.217 212 A C -0.349 177.218 177.584 -0.028 0.000 1.186 212 A CA 1.489 53.498 52.037 -0.046 0.000 0.624 212 A CB -1.550 17.436 19.000 -0.023 0.000 0.822 212 A HN 0.291 nan 8.150 nan 0.000 0.444 213 P HA -0.055 nan 4.420 nan 0.000 0.221 213 P C 1.527 178.691 177.300 -0.227 0.000 1.150 213 P CA 0.526 63.526 63.100 -0.166 0.000 0.800 213 P CB 0.043 31.529 31.700 -0.357 0.000 0.787 214 L N -0.371 120.756 121.223 -0.160 0.000 2.023 214 L HA -0.038 4.292 4.340 -0.016 0.000 0.205 214 L C 2.299 179.131 176.870 -0.063 0.000 1.073 214 L CA 1.815 56.582 54.840 -0.122 0.000 0.745 214 L CB -0.603 41.389 42.059 -0.111 0.000 0.900 214 L HN -0.256 nan 8.230 nan 0.000 0.435 215 R N -0.964 119.508 120.500 -0.047 0.000 2.075 215 R HA -0.140 4.190 4.340 -0.016 0.000 0.232 215 R C 2.424 178.726 176.300 0.003 0.000 1.126 215 R CA 1.445 57.533 56.100 -0.018 0.000 0.963 215 R CB -0.312 29.977 30.300 -0.019 0.000 0.858 215 R HN 0.214 nan 8.270 nan 0.000 0.435 216 R N 0.235 120.751 120.500 0.026 0.000 2.093 216 R HA -0.015 4.316 4.340 -0.016 0.000 0.224 216 R C 2.162 178.512 176.300 0.083 0.000 1.101 216 R CA 1.454 57.589 56.100 0.058 0.000 0.979 216 R CB -0.596 29.762 30.300 0.098 0.000 0.877 216 R HN 0.296 nan 8.270 nan 0.000 0.441 217 G N 0.166 109.028 108.800 0.104 0.000 2.422 217 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.218 217 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.218 217 G C 1.344 176.259 174.900 0.024 0.000 1.140 217 G CA 0.613 45.775 45.100 0.102 0.000 0.775 217 G HN 0.336 nan 8.290 nan 0.000 0.545 218 L N 0.570 121.790 121.223 -0.006 0.000 2.095 218 L HA 0.076 4.406 4.340 -0.016 0.000 0.204 218 L C 3.007 179.851 176.870 -0.043 0.000 1.080 218 L CA 1.885 56.711 54.840 -0.024 0.000 0.759 218 L CB -0.248 41.803 42.059 -0.014 0.000 0.914 218 L HN 0.525 nan 8.230 nan 0.000 0.439 219 E N -1.819 118.362 120.200 -0.033 0.000 2.274 219 E HA -0.159 4.181 4.350 -0.016 0.000 0.194 219 E C 1.480 178.024 176.600 -0.094 0.000 0.996 219 E CA 1.459 57.824 56.400 -0.058 0.000 0.840 219 E CB -0.310 29.364 29.700 -0.044 0.000 0.772 219 E HN 0.364 nan 8.360 nan 0.000 0.491 220 T N 1.145 115.656 114.554 -0.071 0.000 2.942 220 T HA -0.032 4.308 4.350 -0.016 0.000 0.265 220 T C 1.660 176.197 174.700 -0.272 0.000 1.062 220 T CA 0.746 62.800 62.100 -0.077 0.000 1.139 220 T CB -0.121 68.762 68.868 0.024 0.000 0.883 220 T HN 0.119 nan 8.240 nan 0.000 0.468 221 L N 2.119 123.159 121.223 -0.305 0.000 2.027 221 L HA 0.008 4.338 4.340 -0.016 0.000 0.206 221 L C 1.882 178.410 176.870 -0.570 0.000 1.074 221 L CA 1.710 56.207 54.840 -0.572 0.000 0.745 221 L CB -0.680 41.259 42.059 -0.201 0.000 0.898 221 L HN 0.066 nan 8.230 nan 0.000 0.433 222 N N -0.182 118.358 118.700 -0.268 0.000 2.309 222 N HA -0.127 4.603 4.740 -0.016 0.000 0.182 222 N C 1.924 177.342 175.510 -0.153 0.000 1.018 222 N CA 1.109 54.072 53.050 -0.144 0.000 0.876 222 N CB -0.200 38.271 38.487 -0.028 0.000 0.972 222 N HN 0.454 nan 8.380 nan 0.000 0.434 223 R N 0.162 120.540 120.500 -0.204 0.000 2.062 223 R HA -0.060 4.270 4.340 -0.016 0.000 0.226 223 R C 1.908 178.173 176.300 -0.058 0.000 1.125 223 R CA 1.113 57.134 56.100 -0.132 0.000 0.966 223 R CB -0.354 29.880 30.300 -0.110 0.000 0.861 223 R HN 0.484 nan 8.270 nan 0.000 0.433 224 H N -0.220 118.824 119.070 -0.042 0.000 2.546 224 H HA 0.042 4.588 4.556 -0.016 0.000 0.277 224 H C 1.570 176.865 175.328 -0.054 0.000 1.004 224 H CA 0.706 56.722 56.048 -0.054 0.000 1.231 224 H CB -0.451 29.266 29.762 -0.076 0.000 1.382 224 H HN 0.134 nan 8.280 nan 0.000 0.580 225 L N 0.099 121.390 121.223 0.113 0.000 2.313 225 L HA 0.008 4.338 4.340 -0.016 0.000 0.214 225 L C 1.342 178.242 176.870 0.050 0.000 1.119 225 L CA 1.123 56.021 54.840 0.098 0.000 0.809 225 L CB -0.044 42.029 42.059 0.024 0.000 0.933 225 L HN 0.380 nan 8.230 nan 0.000 0.449 226 E N -0.433 119.789 120.200 0.036 0.000 2.465 226 E HA 0.238 4.579 4.350 -0.016 0.000 0.195 226 E C -0.205 176.409 176.600 0.023 0.000 1.028 226 E CA -0.094 56.323 56.400 0.027 0.000 0.899 226 E CB 0.582 30.299 29.700 0.028 0.000 1.032 226 E HN 0.355 nan 8.360 nan 0.000 0.468 227 L N 1.045 122.286 121.223 0.030 0.000 2.341 227 L HA 0.495 4.825 4.340 -0.016 0.000 0.267 227 L C -2.390 174.482 176.870 0.004 0.000 1.009 227 L CA -2.433 52.419 54.840 0.020 0.000 0.819 227 L CB 1.528 43.604 42.059 0.028 0.000 1.323 227 L HN -0.208 nan 8.230 nan 0.000 0.425 228 P HA 0.102 nan 4.420 nan 0.000 0.274 228 P C 0.860 178.142 177.300 -0.030 0.000 1.237 228 P CA -0.526 62.568 63.100 -0.010 0.000 0.793 228 P CB 0.822 32.523 31.700 0.002 0.000 0.977 229 L N 1.147 122.345 121.223 -0.042 0.000 2.089 229 L HA -0.253 4.077 4.340 -0.016 0.000 0.213 229 L C 1.953 178.831 176.870 0.014 0.000 1.079 229 L CA 2.106 56.902 54.840 -0.073 0.000 0.758 229 L CB -0.340 41.708 42.059 -0.018 0.000 0.891 229 L HN 0.606 nan 8.230 nan 0.000 0.433 230 E N -0.912 119.325 120.200 0.061 0.000 2.152 230 E HA -0.207 4.134 4.350 -0.016 0.000 0.192 230 E C 1.946 178.594 176.600 0.080 0.000 0.983 230 E CA 0.722 57.182 56.400 0.101 0.000 0.818 230 E CB 0.191 29.929 29.700 0.063 0.000 0.758 230 E HN 0.590 nan 8.360 nan 0.000 0.467 231 Q N -0.910 118.913 119.800 0.038 0.000 2.408 231 Q HA 0.125 4.456 4.340 -0.016 0.000 0.205 231 Q C 1.700 177.712 176.000 0.020 0.000 0.919 231 Q CA 0.479 56.301 55.803 0.031 0.000 0.932 231 Q CB 0.762 29.513 28.738 0.021 0.000 1.058 231 Q HN 0.213 nan 8.270 nan 0.000 0.517 232 A N -0.086 122.718 122.820 -0.026 0.000 1.935 232 A HA -0.099 4.212 4.320 -0.016 0.000 0.214 232 A C 1.423 178.939 177.584 -0.114 0.000 1.178 232 A CA 0.689 52.669 52.037 -0.094 0.000 0.640 232 A CB -0.369 18.484 19.000 -0.245 0.000 0.825 232 A HN 0.247 nan 8.150 nan 0.000 0.447 233 Y N 0.064 120.334 120.300 -0.051 0.000 2.373 233 Y HA 0.026 4.565 4.550 -0.017 0.000 0.293 233 Y C 2.771 178.660 175.900 -0.019 0.000 1.129 233 Y CA 0.387 58.460 58.100 -0.044 0.000 1.226 233 Y CB -0.433 38.002 38.460 -0.041 0.000 1.000 233 Y HN 0.332 nan 8.280 nan 0.000 0.549 234 A N -0.649 122.255 122.820 0.141 0.000 1.968 234 A HA -0.086 4.224 4.320 -0.016 0.000 0.217 234 A C 2.217 179.837 177.584 0.059 0.000 1.169 234 A CA 1.042 53.128 52.037 0.082 0.000 0.638 234 A CB -0.648 18.387 19.000 0.058 0.000 0.812 234 A HN 0.446 nan 8.150 nan 0.000 0.446 235 L N -1.193 120.064 121.223 0.056 0.000 2.162 235 L HA 0.050 4.380 4.340 -0.016 0.000 0.205 235 L C 2.575 179.479 176.870 0.056 0.000 1.086 235 L CA 1.514 56.383 54.840 0.048 0.000 0.778 235 L CB -0.533 41.557 42.059 0.052 0.000 0.928 235 L HN 0.397 nan 8.230 nan 0.000 0.446 236 A N -0.811 122.056 122.820 0.077 0.000 1.975 236 A HA -0.087 4.223 4.320 -0.016 0.000 0.215 236 A C 2.099 179.728 177.584 0.076 0.000 1.170 236 A CA 1.471 53.562 52.037 0.090 0.000 0.656 236 A CB -0.633 18.425 19.000 0.096 0.000 0.821 236 A HN 0.423 nan 8.150 nan 0.000 0.449 237 T N 1.222 115.831 114.554 0.092 0.000 2.684 237 T HA -0.099 4.241 4.350 -0.016 0.000 0.267 237 T C -0.143 174.572 174.700 0.026 0.000 1.036 237 T CA 1.996 64.138 62.100 0.070 0.000 1.148 237 T CB -1.253 67.653 68.868 0.063 0.000 0.863 237 T HN 0.423 nan 8.240 nan 0.000 0.436 238 P HA 0.089 nan 4.420 nan 0.000 0.221 238 P C 0.591 177.853 177.300 -0.062 0.000 1.150 238 P CA 0.392 63.484 63.100 -0.015 0.000 0.800 238 P CB -0.112 31.582 31.700 -0.010 0.000 0.787 242 E N 0.277 120.457 120.200 -0.034 0.000 2.204 242 E HA -0.209 4.131 4.350 -0.016 0.000 0.194 242 E C 1.914 178.515 176.600 0.000 0.000 0.989 242 E CA 1.260 57.634 56.400 -0.043 0.000 0.824 242 E CB 0.048 29.687 29.700 -0.102 0.000 0.756 242 E HN 0.731 nan 8.360 nan 0.000 0.477 243 H N -0.774 118.293 119.070 -0.005 0.000 2.389 243 H HA -0.005 4.538 4.556 -0.022 0.000 0.299 243 H C 0.622 175.810 175.328 -0.234 0.000 1.081 243 H CA 0.647 56.599 56.048 -0.160 0.000 1.345 243 H CB -0.333 29.258 29.762 -0.285 0.000 1.393 243 H HN 0.046 nan 8.280 nan 0.000 0.520 247 P HA 0.528 nan 4.420 nan 0.000 0.268 247 P C -0.396 176.897 177.300 -0.011 0.000 1.282 247 P CA 0.148 63.250 63.100 0.004 0.000 0.880 247 P CB 0.877 32.579 31.700 0.004 0.000 0.971 248 G N 0.000 108.792 108.800 -0.014 0.000 5.446 248 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 248 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 248 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925