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 1xxf_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIKEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPICLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.155 176.117 0.063 0.000 1.063 16 I CA 0.000 61.326 61.300 0.043 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 17 V N 4.359 124.313 119.914 0.067 0.000 2.483 17 V HA 0.895 5.015 4.120 0.000 0.000 0.295 17 V C 0.969 177.098 176.094 0.059 0.000 1.035 17 V CA 0.959 63.298 62.300 0.065 0.000 0.896 17 V CB 1.445 33.310 31.823 0.071 0.000 0.986 17 V HN 1.519 nan 8.190 nan 0.000 0.447 18 G N 3.658 112.487 108.800 0.049 0.000 2.184 18 G HA2 -0.153 3.807 3.960 0.000 0.000 0.264 18 G HA3 -0.153 3.807 3.960 0.000 0.000 0.264 18 G C 0.674 175.606 174.900 0.054 0.000 0.975 18 G CA 0.447 45.572 45.100 0.043 0.000 0.642 18 G HN 1.772 nan 8.290 nan 0.000 0.536 19 G N -1.420 107.417 108.800 0.061 0.000 2.543 19 G HA2 0.648 4.608 3.960 0.000 0.000 0.290 19 G HA3 0.648 4.608 3.960 0.000 0.000 0.290 19 G C -0.182 174.768 174.900 0.083 0.000 1.310 19 G CA 0.556 45.705 45.100 0.081 0.000 1.025 19 G HN 0.552 nan 8.290 nan 0.000 0.502 20 T N -0.450 114.172 114.554 0.113 0.000 2.924 20 T HA 0.596 4.946 4.350 0.000 0.000 0.291 20 T C 0.250 174.999 174.700 0.081 0.000 1.045 20 T CA 0.077 62.238 62.100 0.101 0.000 1.015 20 T CB 1.616 70.565 68.868 0.135 0.000 1.103 20 T HN 0.834 nan 8.240 nan 0.000 0.496 21 A N 2.249 125.105 122.820 0.059 0.000 2.492 21 A HA 0.522 4.842 4.320 0.000 0.000 0.254 21 A C 0.992 178.607 177.584 0.051 0.000 1.091 21 A CA -0.419 51.644 52.037 0.043 0.000 0.768 21 A CB -0.303 18.720 19.000 0.039 0.000 1.028 21 A HN 0.891 nan 8.150 nan 0.000 0.498 22 S N 1.856 117.589 115.700 0.055 0.000 2.549 22 S HA 0.654 5.124 4.470 0.000 0.000 0.260 22 S C 0.270 174.872 174.600 0.002 0.000 1.217 22 S CA -0.040 58.207 58.200 0.078 0.000 1.001 22 S CB 0.661 63.992 63.200 0.220 0.000 1.059 22 S HN 1.501 nan 8.310 nan 0.000 0.537 23 V N -0.531 119.343 119.914 -0.066 0.000 3.147 23 V HA 0.471 4.591 4.120 0.000 0.000 0.306 23 V C -0.659 175.362 176.094 -0.121 0.000 1.209 23 V CA -1.178 61.072 62.300 -0.083 0.000 1.023 23 V CB 2.108 33.869 31.823 -0.104 0.000 1.059 23 V HN 0.914 nan 8.190 nan 0.000 0.435 24 R N 1.782 122.233 120.500 -0.082 0.000 2.566 24 R HA 0.262 4.602 4.340 0.000 0.000 0.273 24 R C 1.364 177.568 176.300 -0.159 0.000 0.981 24 R CA 1.595 57.644 56.100 -0.086 0.000 1.091 24 R CB -0.009 30.259 30.300 -0.052 0.000 0.924 24 R HN 1.395 nan 8.270 nan 0.000 0.411 25 G N 1.944 110.638 108.800 -0.177 0.000 2.328 25 G HA2 -0.439 3.521 3.960 0.000 0.000 0.256 25 G HA3 -0.439 3.521 3.960 0.000 0.000 0.256 25 G C 0.877 175.512 174.900 -0.443 0.000 1.014 25 G CA 0.762 45.715 45.100 -0.245 0.000 0.620 25 G HN 0.730 nan 8.290 nan 0.000 0.530 26 E N -0.292 119.577 120.200 -0.553 0.000 2.026 26 E HA -0.134 4.216 4.350 0.000 0.000 0.206 26 E C 0.744 176.474 176.600 -1.450 0.000 1.028 26 E CA 1.684 57.478 56.400 -1.010 0.000 0.845 26 E CB -0.125 28.943 29.700 -1.053 0.000 0.772 26 E HN 0.687 nan 8.360 nan 0.000 0.462 27 W N 0.335 121.193 121.300 -0.736 0.000 2.060 27 W HA 0.309 4.969 4.660 0.000 0.000 0.347 27 W C -1.996 173.913 176.519 -1.017 0.000 0.831 27 W CA -1.889 54.754 57.345 -1.171 0.000 1.590 27 W CB 0.905 29.863 29.460 -0.837 0.000 1.737 27 W HN 0.254 nan 8.180 nan 0.000 0.329 28 P HA -0.180 nan 4.420 nan 0.000 0.225 28 P C 0.901 178.095 177.300 -0.175 0.000 1.148 28 P CA 1.510 64.374 63.100 -0.392 0.000 0.779 28 P CB -0.059 31.475 31.700 -0.277 0.000 0.780 29 W N -1.124 120.185 121.300 0.014 0.000 3.077 29 W HA 0.327 4.986 4.660 -0.000 0.000 0.266 29 W C 0.559 177.122 176.519 0.074 0.000 1.300 29 W CA -0.386 56.975 57.345 0.026 0.000 1.586 29 W CB -1.383 28.078 29.460 0.001 0.000 1.103 29 W HN -0.165 nan 8.180 nan 0.000 0.652 30 Q N 3.018 122.825 119.800 0.011 0.000 2.313 30 Q HA 0.356 4.696 4.340 0.000 0.000 0.266 30 Q C -0.220 175.921 176.000 0.235 0.000 0.989 30 Q CA -0.214 55.657 55.803 0.114 0.000 0.890 30 Q CB 1.127 29.835 28.738 -0.050 0.000 1.200 30 Q HN 0.243 nan 8.270 nan 0.000 0.396 31 V N 0.447 120.552 119.914 0.317 0.000 3.141 31 V HA 0.856 4.976 4.120 0.000 0.000 0.312 31 V C -0.623 175.782 176.094 0.519 0.000 1.157 31 V CA -0.590 61.936 62.300 0.378 0.000 1.041 31 V CB 2.021 34.001 31.823 0.262 0.000 1.071 31 V HN 0.760 nan 8.190 nan 0.000 0.441 32 T N 2.155 116.964 114.554 0.426 0.000 2.840 32 T HA 0.605 4.955 4.350 0.000 0.000 0.287 32 T C -1.270 173.654 174.700 0.374 0.000 0.991 32 T CA -0.358 62.002 62.100 0.434 0.000 0.964 32 T CB 0.968 69.858 68.868 0.037 0.000 0.954 32 T HN 0.984 nan 8.240 nan 0.000 0.438 33 L N 6.653 128.057 121.223 0.302 0.000 2.265 33 L HA 0.518 4.858 4.340 0.000 0.000 0.288 33 L C -0.250 176.769 176.870 0.249 0.000 1.058 33 L CA -0.041 54.922 54.840 0.204 0.000 0.809 33 L CB 0.385 42.491 42.059 0.080 0.000 1.179 33 L HN 0.760 nan 8.230 nan 0.000 0.429 34 H N 2.239 121.331 119.070 0.037 0.000 2.567 34 H HA 0.402 4.958 4.556 0.000 0.000 0.345 34 H C -0.734 174.569 175.328 -0.042 0.000 1.169 34 H CA -0.906 55.143 56.048 0.003 0.000 1.227 34 H CB 2.075 31.889 29.762 0.085 0.000 1.607 34 H HN 0.519 nan 8.280 nan 0.000 0.534 35 T N 0.935 115.511 114.554 0.035 0.000 2.807 35 T HA 0.133 4.483 4.350 0.000 0.000 0.279 35 T C -0.134 174.561 174.700 -0.008 0.000 0.993 35 T CA -0.849 61.247 62.100 -0.007 0.000 0.970 35 T CB 0.449 69.296 68.868 -0.034 0.000 0.950 35 T HN 0.706 nan 8.240 nan 0.000 0.441 36 T N 4.131 118.672 114.554 -0.020 0.000 3.579 36 T HA 0.480 4.830 4.350 0.000 0.000 0.328 36 T C 0.173 174.863 174.700 -0.016 0.000 1.481 36 T CA -0.766 61.319 62.100 -0.024 0.000 1.144 36 T CB -0.858 67.982 68.868 -0.047 0.000 1.205 36 T HN 1.085 nan 8.240 nan 0.000 0.812 37 R N -0.583 119.825 120.500 -0.153 0.000 1.324 37 R HA -0.198 4.142 4.340 0.000 0.000 0.434 37 R C -1.125 174.858 176.300 -0.529 0.000 1.325 37 R CA -0.521 55.411 56.100 -0.279 0.000 1.172 37 R CB -1.609 28.611 30.300 -0.133 0.000 3.276 37 R HN 0.715 nan 8.270 nan 0.000 0.517 38 H N 2.092 120.741 119.070 -0.702 0.000 3.046 38 H HA 0.226 4.782 4.556 -0.000 0.000 0.303 38 H C 0.839 176.040 175.328 -0.212 0.000 1.002 38 H CA 0.719 56.420 56.048 -0.578 0.000 1.460 38 H CB 0.912 30.476 29.762 -0.332 0.000 1.493 38 H HN 0.497 nan 8.280 nan 0.000 0.559 39 L N 4.177 125.042 121.223 -0.597 0.000 2.276 39 L HA 0.316 4.656 4.340 0.000 0.000 0.194 39 L C -0.064 176.514 176.870 -0.486 0.000 1.099 39 L CA 0.924 55.531 54.840 -0.389 0.000 0.800 39 L CB 0.248 42.192 42.059 -0.192 0.000 0.994 39 L HN 0.656 nan 8.230 nan 0.000 0.475 40 c N -1.100 117.200 118.600 -0.500 0.000 3.285 40 c HA 0.791 5.361 4.570 0.000 0.000 0.320 40 c C 0.423 174.517 174.090 0.007 0.000 1.411 40 c CA -0.571 55.625 56.329 -0.222 0.000 1.429 40 c CB 1.071 43.520 42.510 -0.102 0.000 1.812 40 c HN 0.616 nan 8.230 nan 0.000 0.454 41 G N -0.307 108.613 108.800 0.199 0.000 2.488 41 G HA2 0.758 4.718 3.960 0.000 0.000 0.318 41 G HA3 0.758 4.718 3.960 0.000 0.000 0.318 41 G C -0.385 174.635 174.900 0.201 0.000 1.188 41 G CA 0.228 45.524 45.100 0.326 0.000 0.944 41 G HN 1.361 nan 8.290 nan 0.000 0.495 42 G N -1.503 107.431 108.800 0.223 0.000 2.559 42 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 42 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 42 G C -1.216 173.803 174.900 0.200 0.000 1.424 42 G CA -0.323 44.881 45.100 0.173 0.000 0.786 42 G HN 0.952 nan 8.290 nan 0.000 0.485 43 S N -0.813 114.996 115.700 0.182 0.000 2.548 43 S HA 0.616 5.086 4.470 0.000 0.000 0.286 43 S C -0.492 174.221 174.600 0.188 0.000 1.098 43 S CA -0.548 57.787 58.200 0.225 0.000 0.930 43 S CB 1.755 65.073 63.200 0.197 0.000 1.070 43 S HN 0.588 nan 8.310 nan 0.000 0.480 44 I N 2.823 123.524 120.570 0.218 0.000 2.371 44 I HA 0.291 4.461 4.170 0.000 0.000 0.290 44 I C 0.816 177.010 176.117 0.128 0.000 1.028 44 I CA -0.081 61.316 61.300 0.162 0.000 1.345 44 I CB 0.568 38.661 38.000 0.155 0.000 1.407 44 I HN 0.732 nan 8.210 nan 0.000 0.501 45 I N 2.112 122.763 120.570 0.136 0.000 4.338 45 I HA 0.569 4.739 4.170 0.000 0.000 0.329 45 I C 0.494 176.696 176.117 0.142 0.000 1.378 45 I CA -0.192 61.164 61.300 0.093 0.000 1.170 45 I CB 0.732 38.776 38.000 0.073 0.000 1.206 45 I HN 0.533 nan 8.210 nan 0.000 0.432 46 G N 1.815 110.764 108.800 0.248 0.000 2.677 46 G HA2 0.173 4.133 3.960 0.000 0.000 0.291 46 G HA3 0.173 4.133 3.960 0.000 0.000 0.291 46 G C 0.048 175.168 174.900 0.366 0.000 1.435 46 G CA -0.157 45.153 45.100 0.350 0.000 0.826 46 G HN 0.098 nan 8.290 nan 0.000 0.491 47 N N -0.498 118.398 118.700 0.327 0.000 2.585 47 N HA -0.098 4.642 4.740 0.000 0.000 0.188 47 N C 0.573 176.059 175.510 -0.040 0.000 1.102 47 N CA 1.232 54.333 53.050 0.085 0.000 0.920 47 N CB 0.341 38.761 38.487 -0.112 0.000 0.963 47 N HN 0.780 nan 8.380 nan 0.000 0.447 52 I N 3.852 124.565 120.570 0.238 0.000 2.447 52 I HA 0.347 4.517 4.170 0.000 0.000 0.287 52 I C -0.819 175.406 176.117 0.179 0.000 1.023 52 I CA -1.061 60.337 61.300 0.162 0.000 1.083 52 I CB 1.335 39.391 38.000 0.094 0.000 1.245 52 I HN 0.343 nan 8.210 nan 0.000 0.434 53 L N 6.452 127.768 121.223 0.155 0.000 2.264 53 L HA 0.661 5.001 4.340 0.000 0.000 0.289 53 L C 0.138 177.068 176.870 0.100 0.000 1.044 53 L CA 0.774 55.695 54.840 0.136 0.000 0.807 53 L CB 1.319 43.451 42.059 0.122 0.000 1.192 53 L HN 0.806 nan 8.230 nan 0.000 0.425 54 T N 3.128 117.722 114.554 0.068 0.000 2.618 54 T HA 0.831 5.181 4.350 0.000 0.000 0.286 54 T C -1.174 173.496 174.700 -0.050 0.000 1.027 54 T CA -0.065 62.049 62.100 0.024 0.000 1.063 54 T CB 1.142 70.025 68.868 0.025 0.000 1.440 54 T HN 0.773 nan 8.240 nan 0.000 0.505 55 A N 0.437 123.182 122.820 -0.125 0.000 2.310 55 A HA 0.743 5.063 4.320 0.000 0.000 0.299 55 A C 1.383 178.742 177.584 -0.376 0.000 1.147 55 A CA 0.223 52.108 52.037 -0.254 0.000 0.818 55 A CB 0.414 19.214 19.000 -0.333 0.000 1.096 55 A HN 1.128 nan 8.150 nan 0.000 0.495 56 A N 1.379 123.931 122.820 -0.448 0.000 1.858 56 A HA -0.124 4.196 4.320 0.000 0.000 0.216 56 A C 1.769 179.036 177.584 -0.528 0.000 1.190 56 A CA 2.144 53.821 52.037 -0.599 0.000 0.617 56 A CB -1.359 16.944 19.000 -1.162 0.000 0.827 56 A HN 1.338 nan 8.150 nan 0.000 0.443 57 H N -1.407 117.482 119.070 -0.302 0.000 2.518 57 H HA -0.072 4.484 4.556 0.000 0.000 0.294 57 H C 0.983 176.302 175.328 -0.015 0.000 1.083 57 H CA 0.759 56.802 56.048 -0.009 0.000 1.264 57 H CB -1.624 28.196 29.762 0.097 0.000 1.370 57 H HN 0.272 nan 8.280 nan 0.000 0.560 58 c N 2.416 120.750 118.600 -0.443 0.000 3.811 58 c HA 0.254 4.824 4.570 0.000 0.000 0.548 58 c C -0.068 173.976 174.090 -0.076 0.000 1.225 58 c CA 0.315 56.512 56.329 -0.220 0.000 1.194 58 c CB -2.723 39.635 42.510 -0.253 0.000 1.420 58 c HN 0.565 nan 8.230 nan 0.000 0.639 59 V N 1.593 121.521 119.914 0.023 0.000 3.047 59 V HA -0.051 4.069 4.120 0.000 0.000 0.363 59 V C 0.776 176.883 176.094 0.021 0.000 1.271 59 V CA 0.108 62.418 62.300 0.017 0.000 1.716 59 V CB -0.396 31.434 31.823 0.012 0.000 2.142 59 V HN 0.600 nan 8.190 nan 0.000 0.496 60 E N 1.715 121.926 120.200 0.018 0.000 2.170 60 E HA 0.120 4.470 4.350 0.000 0.000 0.191 60 E C 0.826 177.437 176.600 0.018 0.000 0.981 60 E CA 1.212 57.623 56.400 0.019 0.000 0.830 60 E CB 0.820 30.529 29.700 0.015 0.000 0.775 60 E HN 0.810 nan 8.360 nan 0.000 0.470 61 S N 0.893 116.602 115.700 0.015 0.000 2.536 61 S HA 0.321 4.791 4.470 0.000 0.000 0.271 61 S C -2.421 172.186 174.600 0.012 0.000 1.134 61 S CA -1.343 56.866 58.200 0.014 0.000 0.897 61 S CB 2.159 65.366 63.200 0.013 0.000 1.094 61 S HN -0.153 nan 8.310 nan 0.000 0.473 62 P HA 0.015 nan 4.420 nan 0.000 0.230 62 P C 0.553 177.860 177.300 0.012 0.000 1.158 62 P CA 0.521 63.629 63.100 0.012 0.000 0.769 62 P CB 0.029 31.736 31.700 0.012 0.000 0.807 63 K N 0.451 120.859 120.400 0.014 0.000 2.519 63 K HA -0.043 4.277 4.320 0.000 0.000 0.196 63 K C 1.844 178.449 176.600 0.009 0.000 1.041 63 K CA 0.890 57.187 56.287 0.018 0.000 0.954 63 K CB -0.406 32.104 32.500 0.017 0.000 0.774 63 K HN 0.384 nan 8.250 nan 0.000 0.480 64 I N -2.410 118.159 120.570 -0.002 0.000 3.976 64 I HA 0.185 4.355 4.170 0.000 0.000 0.337 64 I C -0.246 175.853 176.117 -0.031 0.000 1.359 64 I CA -0.349 60.942 61.300 -0.016 0.000 1.098 64 I CB 0.318 38.312 38.000 -0.009 0.000 1.027 64 I HN -0.156 nan 8.210 nan 0.000 0.394 65 L N 1.935 123.142 121.223 -0.027 0.000 2.334 65 L HA 0.619 4.959 4.340 0.000 0.000 0.275 65 L C -0.278 176.545 176.870 -0.078 0.000 1.036 65 L CA -0.607 54.216 54.840 -0.029 0.000 0.807 65 L CB 1.676 43.733 42.059 -0.003 0.000 1.231 65 L HN 0.184 nan 8.230 nan 0.000 0.438 66 R N 1.469 121.908 120.500 -0.103 0.000 2.515 66 R HA 0.506 4.846 4.340 0.000 0.000 0.291 66 R C -1.539 174.657 176.300 -0.173 0.000 1.046 66 R CA -0.560 55.375 56.100 -0.275 0.000 0.914 66 R CB 2.531 32.414 30.300 -0.694 0.000 1.191 66 R HN 0.275 nan 8.270 nan 0.000 0.435 67 V N 4.437 124.291 119.914 -0.100 0.000 2.370 67 V HA 0.359 4.479 4.120 0.000 0.000 0.279 67 V C -0.895 175.182 176.094 -0.028 0.000 1.029 67 V CA -0.584 61.729 62.300 0.023 0.000 0.870 67 V CB 0.829 32.726 31.823 0.123 0.000 0.984 67 V HN 0.592 nan 8.190 nan 0.000 0.451 68 Y N 2.991 123.360 120.300 0.114 0.000 2.331 68 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 68 Y C 0.762 176.774 175.900 0.186 0.000 0.992 68 Y CA -0.367 57.799 58.100 0.110 0.000 1.121 68 Y CB 1.991 40.385 38.460 -0.110 0.000 1.184 68 Y HN 0.707 nan 8.280 nan 0.000 0.469 69 S N 0.619 116.554 115.700 0.392 0.000 2.664 69 S HA 0.683 5.153 4.470 0.000 0.000 0.304 69 S C 0.748 175.502 174.600 0.258 0.000 1.099 69 S CA -0.396 57.999 58.200 0.327 0.000 1.003 69 S CB 1.513 64.936 63.200 0.370 0.000 1.092 69 S HN 1.397 nan 8.310 nan 0.000 0.525 70 G N 0.373 109.291 108.800 0.197 0.000 2.283 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.280 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.280 70 G C -0.210 174.773 174.900 0.138 0.000 1.029 70 G CA 0.260 45.442 45.100 0.137 0.000 0.840 70 G HN 0.668 nan 8.290 nan 0.000 0.505 71 I N -0.203 120.481 120.570 0.191 0.000 2.354 71 I HA 0.391 4.561 4.170 0.000 0.000 0.292 71 I C 1.057 177.349 176.117 0.292 0.000 0.989 71 I CA -0.950 60.458 61.300 0.180 0.000 1.188 71 I CB 1.364 39.428 38.000 0.108 0.000 1.342 71 I HN 0.085 nan 8.210 nan 0.000 0.457 72 L N 7.012 128.364 121.223 0.214 0.000 2.388 72 L HA 0.328 4.668 4.340 0.000 0.000 0.209 72 L C 0.295 177.375 176.870 0.350 0.000 1.061 72 L CA 1.174 56.167 54.840 0.255 0.000 0.834 72 L CB 0.100 42.232 42.059 0.122 0.000 1.029 72 L HN 0.593 nan 8.230 nan 0.000 0.473 73 N N -0.861 117.953 118.700 0.190 0.000 2.284 73 N HA 0.195 4.935 4.740 0.000 0.000 0.300 73 N C -0.045 175.432 175.510 -0.055 0.000 1.047 73 N CA -0.628 52.498 53.050 0.126 0.000 0.821 73 N CB 1.439 39.968 38.487 0.070 0.000 1.337 73 N HN -0.000 nan 8.380 nan 0.000 0.482 74 Q N 0.968 120.656 119.800 -0.186 0.000 2.226 74 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 74 Q C 1.724 177.621 176.000 -0.172 0.000 0.975 74 Q CA 0.995 56.616 55.803 -0.304 0.000 0.866 74 Q CB -0.225 28.307 28.738 -0.344 0.000 0.915 74 Q HN 0.773 nan 8.270 nan 0.000 0.440 75 A N 1.233 123.995 122.820 -0.097 0.000 1.969 75 A HA -0.184 4.136 4.320 0.000 0.000 0.218 75 A C 1.856 179.394 177.584 -0.076 0.000 1.169 75 A CA 1.181 53.177 52.037 -0.069 0.000 0.635 75 A CB -0.349 18.631 19.000 -0.034 0.000 0.810 75 A HN 0.402 nan 8.150 nan 0.000 0.445 76 E N -0.242 119.914 120.200 -0.074 0.000 2.267 76 E HA -0.096 4.254 4.350 0.000 0.000 0.197 76 E C -0.108 176.427 176.600 -0.107 0.000 0.998 76 E CA 0.293 56.654 56.400 -0.065 0.000 0.830 76 E CB -0.298 29.378 29.700 -0.041 0.000 0.751 76 E HN 0.646 nan 8.360 nan 0.000 0.491 77 I N 2.312 122.769 120.570 -0.189 0.000 2.363 77 I HA 0.055 4.225 4.170 0.000 0.000 0.292 77 I C 0.405 176.421 176.117 -0.169 0.000 1.075 77 I CA 0.272 61.395 61.300 -0.295 0.000 1.333 77 I CB 0.405 38.053 38.000 -0.585 0.000 1.415 77 I HN -0.082 nan 8.210 nan 0.000 0.502 78 K N 4.492 124.834 120.400 -0.096 0.000 2.331 78 K HA 0.246 4.566 4.320 0.000 0.000 0.238 78 K C 0.810 177.414 176.600 0.008 0.000 1.058 78 K CA -0.838 55.426 56.287 -0.038 0.000 0.871 78 K CB 1.647 34.136 32.500 -0.019 0.000 1.292 78 K HN 0.445 nan 8.250 nan 0.000 0.470 79 E N 0.993 121.205 120.200 0.020 0.000 2.267 79 E HA -0.169 4.181 4.350 0.000 0.000 0.197 79 E C -0.745 175.898 176.600 0.072 0.000 0.998 79 E CA 1.272 57.702 56.400 0.049 0.000 0.830 79 E CB 0.033 29.752 29.700 0.032 0.000 0.751 79 E HN 0.443 nan 8.360 nan 0.000 0.491 80 D N 1.013 121.445 120.400 0.053 0.000 2.563 80 D HA 0.118 4.758 4.640 0.000 0.000 0.222 80 D C -0.840 175.499 176.300 0.065 0.000 1.145 80 D CA -0.096 53.932 54.000 0.047 0.000 1.001 80 D CB 1.114 41.926 40.800 0.021 0.000 1.049 80 D HN -0.108 nan 8.370 nan 0.000 0.515 81 S N 1.632 117.380 115.700 0.079 0.000 2.500 81 S HA 0.782 5.252 4.470 0.000 0.000 0.301 81 S C -1.037 173.503 174.600 -0.099 0.000 1.092 81 S CA -0.903 57.243 58.200 -0.090 0.000 1.030 81 S CB 0.497 63.582 63.200 -0.191 0.000 1.031 81 S HN 0.327 nan 8.310 nan 0.000 0.483 82 F N 1.441 121.162 119.950 -0.382 0.000 2.664 82 F HA 0.820 5.347 4.527 0.000 0.000 0.317 82 F C -1.968 173.484 175.800 -0.580 0.000 1.108 82 F CA -1.697 55.917 58.000 -0.643 0.000 0.957 82 F CB 0.650 39.037 39.000 -1.022 0.000 1.365 82 F HN 0.385 nan 8.300 nan 0.000 0.475 83 F N 1.582 121.504 119.950 -0.048 0.000 2.415 83 F HA 0.661 5.188 4.527 -0.000 0.000 0.348 83 F C 0.926 176.788 175.800 0.104 0.000 1.119 83 F CA -0.712 57.256 58.000 -0.053 0.000 1.069 83 F CB 1.476 40.442 39.000 -0.056 0.000 1.124 83 F HN 0.848 nan 8.300 nan 0.000 0.472 84 G N 1.802 110.728 108.800 0.210 0.000 2.572 84 G HA2 0.455 4.415 3.960 0.000 0.000 0.261 84 G HA3 0.455 4.415 3.960 0.000 0.000 0.261 84 G C -1.052 173.912 174.900 0.107 0.000 1.197 84 G CA -0.493 44.729 45.100 0.204 0.000 0.870 84 G HN 0.451 nan 8.290 nan 0.000 0.548 85 V N 1.221 121.174 119.914 0.065 0.000 2.347 85 V HA 0.184 4.304 4.120 0.000 0.000 0.280 85 V C 1.108 177.195 176.094 -0.011 0.000 1.021 85 V CA -0.283 62.023 62.300 0.010 0.000 0.847 85 V CB 1.117 32.947 31.823 0.012 0.000 0.990 85 V HN 1.015 nan 8.190 nan 0.000 0.444 86 Q N 3.790 123.558 119.800 -0.053 0.000 2.096 86 Q HA 0.064 4.404 4.340 0.000 0.000 0.197 86 Q C 0.693 176.670 176.000 -0.038 0.000 0.964 86 Q CA 1.277 57.047 55.803 -0.056 0.000 0.838 86 Q CB 0.524 29.200 28.738 -0.104 0.000 0.906 86 Q HN 0.820 nan 8.270 nan 0.000 0.444 87 E N -0.565 119.609 120.200 -0.044 0.000 2.372 87 E HA 0.351 4.701 4.350 0.000 0.000 0.279 87 E C -1.576 175.039 176.600 0.025 0.000 0.946 87 E CA -0.529 55.870 56.400 -0.002 0.000 0.769 87 E CB 1.534 31.240 29.700 0.009 0.000 1.230 87 E HN 0.209 nan 8.360 nan 0.000 0.442 88 I N 4.978 125.576 120.570 0.047 0.000 2.371 88 I HA 0.327 4.497 4.170 0.000 0.000 0.282 88 I C -0.361 175.814 176.117 0.096 0.000 1.031 88 I CA -0.563 60.776 61.300 0.065 0.000 1.180 88 I CB 0.834 38.862 38.000 0.046 0.000 1.336 88 I HN 0.381 nan 8.210 nan 0.000 0.467 89 I N 7.204 127.858 120.570 0.139 0.000 2.291 89 I HA 0.336 4.506 4.170 0.000 0.000 0.292 89 I C -0.022 176.249 176.117 0.257 0.000 1.064 89 I CA -0.137 61.271 61.300 0.181 0.000 1.269 89 I CB 0.458 38.557 38.000 0.165 0.000 1.418 89 I HN 0.410 nan 8.210 nan 0.000 0.485 90 I N 5.398 126.104 120.570 0.225 0.000 2.354 90 I HA 0.179 4.349 4.170 0.000 0.000 0.292 90 I C 0.396 176.683 176.117 0.284 0.000 0.989 90 I CA -0.816 60.604 61.300 0.200 0.000 1.188 90 I CB 1.011 39.078 38.000 0.112 0.000 1.342 90 I HN 0.516 nan 8.210 nan 0.000 0.457 91 H N 5.601 124.744 119.070 0.122 0.000 3.173 91 H HA -0.110 4.446 4.556 0.000 0.000 0.311 91 H C 0.694 176.078 175.328 0.093 0.000 0.972 91 H CA 0.835 56.873 56.048 -0.017 0.000 1.384 91 H CB 0.572 30.096 29.762 -0.397 0.000 1.349 91 H HN 0.504 nan 8.280 nan 0.000 0.582 92 D N 3.392 123.659 120.400 -0.221 0.000 2.350 92 D HA -0.133 4.507 4.640 0.000 0.000 0.216 92 D C 1.431 177.679 176.300 -0.088 0.000 0.968 92 D CA 0.922 54.866 54.000 -0.094 0.000 0.894 92 D CB 0.182 40.926 40.800 -0.092 0.000 0.909 92 D HN 0.664 nan 8.370 nan 0.000 0.520 93 Q N -0.686 119.071 119.800 -0.071 0.000 2.356 93 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 93 Q C -0.063 175.884 176.000 -0.089 0.000 0.901 93 Q CA -0.234 55.454 55.803 -0.192 0.000 0.938 93 Q CB 0.115 28.510 28.738 -0.573 0.000 1.081 93 Q HN 0.205 nan 8.270 nan 0.000 0.517 94 Y N 0.630 120.972 120.300 0.070 0.000 2.526 94 Y HA 0.067 4.617 4.550 -0.000 0.000 0.330 94 Y C 0.545 176.490 175.900 0.074 0.000 1.156 94 Y CA 0.859 59.037 58.100 0.130 0.000 1.419 94 Y CB 0.681 39.217 38.460 0.127 0.000 1.250 94 Y HN -0.107 nan 8.280 nan 0.000 0.540 95 K N 4.591 124.450 120.400 -0.901 0.000 2.585 95 K HA 0.281 4.601 4.320 0.000 0.000 0.198 95 K C -1.123 174.926 176.600 -0.918 0.000 1.403 95 K CA 0.360 56.199 56.287 -0.748 0.000 1.021 95 K CB 0.663 32.985 32.500 -0.296 0.000 1.558 95 K HN 0.794 nan 8.250 nan 0.000 0.524 96 M N -1.718 117.485 119.600 -0.661 0.000 2.274 96 M HA 0.467 4.947 4.480 0.000 0.000 0.272 96 M C 0.008 176.262 176.300 -0.078 0.000 1.053 96 M CA -0.528 54.596 55.300 -0.292 0.000 0.978 96 M CB 1.858 34.333 32.600 -0.209 0.000 1.836 96 M HN 0.015 nan 8.290 nan 0.000 0.484 97 A N 1.953 124.845 122.820 0.120 0.000 1.894 97 A HA -0.243 4.077 4.320 0.000 0.000 0.220 97 A C 1.642 179.031 177.584 -0.325 0.000 1.237 97 A CA 2.888 54.961 52.037 0.060 0.000 0.660 97 A CB -0.889 18.130 19.000 0.031 0.000 0.835 97 A HN 1.004 nan 8.150 nan 0.000 0.461 98 E N -0.392 119.399 120.200 -0.682 0.000 2.197 98 E HA -0.176 4.174 4.350 0.000 0.000 0.205 98 E C 2.263 178.508 176.600 -0.591 0.000 1.029 98 E CA 1.578 57.318 56.400 -1.100 0.000 0.828 98 E CB -0.350 28.916 29.700 -0.722 0.000 0.737 98 E HN 0.574 nan 8.360 nan 0.000 0.464 99 S N -1.848 113.689 115.700 -0.272 0.000 2.341 99 S HA 0.342 4.813 4.470 0.000 0.000 0.216 99 S C 0.807 175.373 174.600 -0.057 0.000 1.034 99 S CA 0.858 58.995 58.200 -0.107 0.000 0.964 99 S CB 0.153 63.331 63.200 -0.038 0.000 0.882 99 S HN 0.460 nan 8.310 nan 0.000 0.469 100 G N -1.473 107.320 108.800 -0.011 0.000 2.356 100 G HA2 0.263 4.223 3.960 0.000 0.000 0.266 100 G HA3 0.263 4.223 3.960 0.000 0.000 0.266 100 G C -1.109 173.825 174.900 0.057 0.000 1.312 100 G CA -0.277 44.773 45.100 -0.082 0.000 0.922 100 G HN 0.235 nan 8.290 nan 0.000 0.480 101 Y N -0.876 119.491 120.300 0.112 0.000 3.978 101 Y HA -0.192 4.358 4.550 0.000 0.000 0.219 101 Y C 0.719 176.604 175.900 -0.026 0.000 1.153 101 Y CA 0.907 58.989 58.100 -0.030 0.000 1.718 101 Y CB -1.062 37.438 38.460 0.066 0.000 1.541 101 Y HN 0.540 nan 8.280 nan 0.000 0.640 102 D N 1.663 122.094 120.400 0.052 0.000 2.508 102 D HA 0.483 5.123 4.640 0.000 0.000 0.224 102 D C -0.231 175.924 176.300 -0.241 0.000 1.171 102 D CA 0.292 54.270 54.000 -0.036 0.000 1.006 102 D CB -0.207 40.683 40.800 0.149 0.000 1.073 102 D HN 0.438 nan 8.370 nan 0.000 0.513 103 I N 1.165 121.513 120.570 -0.369 0.000 2.787 103 I HA 0.650 4.820 4.170 0.000 0.000 0.294 103 I C -1.897 174.095 176.117 -0.208 0.000 1.365 103 I CA -0.517 60.573 61.300 -0.349 0.000 1.029 103 I CB 1.686 39.298 38.000 -0.647 0.000 1.313 103 I HN 0.289 nan 8.210 nan 0.000 0.431 104 A N 6.892 129.692 122.820 -0.033 0.000 2.604 104 A HA 0.783 5.104 4.320 0.000 0.000 0.295 104 A C -2.170 175.534 177.584 0.199 0.000 1.067 104 A CA -0.502 51.610 52.037 0.125 0.000 0.683 104 A CB 1.640 20.638 19.000 -0.004 0.000 1.281 104 A HN 0.605 nan 8.150 nan 0.000 0.407 105 L N 1.254 122.638 121.223 0.268 0.000 2.334 105 L HA 0.613 4.953 4.340 0.000 0.000 0.276 105 L C -0.897 176.108 176.870 0.225 0.000 1.014 105 L CA -0.557 54.435 54.840 0.254 0.000 0.815 105 L CB 1.721 43.925 42.059 0.241 0.000 1.268 105 L HN 0.621 nan 8.230 nan 0.000 0.428 106 L N 3.791 125.138 121.223 0.207 0.000 2.316 106 L HA 0.414 4.754 4.340 0.000 0.000 0.280 106 L C -0.203 176.660 176.870 -0.012 0.000 1.006 106 L CA -0.483 54.412 54.840 0.092 0.000 0.836 106 L CB 1.642 43.731 42.059 0.051 0.000 1.221 106 L HN 0.513 nan 8.230 nan 0.000 0.418 107 K N 5.140 125.437 120.400 -0.171 0.000 2.285 107 K HA 0.458 4.778 4.320 0.000 0.000 0.286 107 K C -0.689 175.671 176.600 -0.400 0.000 1.072 107 K CA -0.503 55.395 56.287 -0.648 0.000 0.913 107 K CB 0.649 32.734 32.500 -0.691 0.000 1.067 107 K HN 0.536 nan 8.250 nan 0.000 0.479 108 L N 4.086 125.054 121.223 -0.426 0.000 2.418 108 L HA 0.142 4.482 4.340 0.000 0.000 0.265 108 L C 1.385 178.143 176.870 -0.186 0.000 1.143 108 L CA -0.295 54.409 54.840 -0.227 0.000 0.809 108 L CB 0.991 42.905 42.059 -0.242 0.000 1.124 108 L HN 0.758 nan 8.230 nan 0.000 0.456 109 E N 0.171 120.331 120.200 -0.066 0.000 2.208 109 E HA -0.038 4.312 4.350 0.000 0.000 0.193 109 E C -0.168 176.408 176.600 -0.041 0.000 0.988 109 E CA 0.865 57.230 56.400 -0.058 0.000 0.828 109 E CB 0.185 29.870 29.700 -0.026 0.000 0.763 109 E HN 0.634 nan 8.360 nan 0.000 0.478 110 T N 0.814 115.387 114.554 0.031 0.000 2.893 110 T HA 0.242 4.592 4.350 0.000 0.000 0.291 110 T C 0.005 174.748 174.700 0.072 0.000 1.028 110 T CA -0.840 61.298 62.100 0.063 0.000 0.995 110 T CB 1.903 70.836 68.868 0.109 0.000 1.051 110 T HN 0.067 nan 8.240 nan 0.000 0.470 111 T N -0.403 114.162 114.554 0.017 0.000 2.766 111 T HA 0.529 4.879 4.350 0.000 0.000 0.295 111 T C 0.071 174.801 174.700 0.050 0.000 1.024 111 T CA -0.681 61.394 62.100 -0.043 0.000 1.018 111 T CB 0.371 69.193 68.868 -0.076 0.000 1.002 111 T HN 0.319 nan 8.240 nan 0.000 0.532 112 V N 2.207 122.078 119.914 -0.072 0.000 2.435 112 V HA 0.330 4.450 4.120 0.000 0.000 0.290 112 V C -0.143 175.941 176.094 -0.016 0.000 1.030 112 V CA -1.186 61.135 62.300 0.034 0.000 0.881 112 V CB 1.364 33.145 31.823 -0.070 0.000 0.983 112 V HN 0.824 nan 8.190 nan 0.000 0.445 113 N N 4.093 122.856 118.700 0.105 0.000 2.482 113 N HA 0.225 4.965 4.740 0.000 0.000 0.242 113 N C -0.548 175.067 175.510 0.176 0.000 1.100 113 N CA -0.314 52.763 53.050 0.046 0.000 0.946 113 N CB 0.111 38.634 38.487 0.061 0.000 1.227 113 N HN 0.467 nan 8.380 nan 0.000 0.508 114 Y N 1.155 121.492 120.300 0.062 0.000 2.895 114 Y HA 0.118 4.668 4.550 0.000 0.000 0.334 114 Y C 1.054 176.985 175.900 0.052 0.000 1.261 114 Y CA -0.674 57.462 58.100 0.060 0.000 1.560 114 Y CB -0.423 38.070 38.460 0.056 0.000 1.253 114 Y HN 0.470 nan 8.280 nan 0.000 0.582 115 A N 2.690 125.634 122.820 0.207 0.000 2.610 115 A HA 0.302 4.622 4.320 0.000 0.000 0.291 115 A C 0.798 178.417 177.584 0.057 0.000 1.086 115 A CA -0.488 51.617 52.037 0.113 0.000 0.677 115 A CB 0.804 19.863 19.000 0.098 0.000 1.278 115 A HN 0.611 nan 8.150 nan 0.000 0.414 116 D N 0.398 120.814 120.400 0.026 0.000 2.239 116 D HA -0.187 4.453 4.640 0.000 0.000 0.202 116 D C 1.894 178.169 176.300 -0.042 0.000 0.993 116 D CA 2.258 56.248 54.000 -0.017 0.000 0.874 116 D CB 0.250 41.036 40.800 -0.023 0.000 0.922 116 D HN 0.638 nan 8.370 nan 0.000 0.464 117 S N -0.859 114.837 115.700 -0.007 0.000 2.478 117 S HA -0.064 4.406 4.470 0.000 0.000 0.222 117 S C 0.717 175.324 174.600 0.011 0.000 1.008 117 S CA -0.146 58.048 58.200 -0.009 0.000 0.928 117 S CB 0.213 63.428 63.200 0.024 0.000 0.781 117 S HN 0.328 nan 8.310 nan 0.000 0.518 118 Q N 0.076 119.906 119.800 0.050 0.000 2.374 118 Q HA 0.712 5.052 4.340 0.000 0.000 0.250 118 Q C -1.182 174.867 176.000 0.083 0.000 0.918 118 Q CA -0.802 55.054 55.803 0.088 0.000 0.778 118 Q CB 1.486 30.325 28.738 0.168 0.000 1.328 118 Q HN 0.141 nan 8.270 nan 0.000 0.445 122 I N 0.895 121.380 120.570 -0.142 0.000 2.488 122 I HA 0.414 4.584 4.170 0.000 0.000 0.299 122 I C -0.029 175.896 176.117 -0.321 0.000 0.984 122 I CA -0.547 60.459 61.300 -0.491 0.000 1.250 122 I CB 1.098 38.430 38.000 -1.112 0.000 1.389 122 I HN 0.473 nan 8.210 nan 0.000 0.488 123 C N 7.206 126.289 119.300 -0.362 0.000 2.593 123 C HA 0.334 4.795 4.460 0.000 0.000 0.409 123 C C 0.467 175.365 174.990 -0.153 0.000 1.304 123 C CA -0.626 58.242 59.018 -0.250 0.000 2.007 123 C CB -0.223 27.329 27.740 -0.314 0.000 2.614 123 C HN 0.549 nan 8.230 nan 0.000 0.585 124 L N 4.711 125.915 121.223 -0.032 0.000 2.418 124 L HA 0.309 4.649 4.340 0.000 0.000 0.265 124 L C -1.833 175.119 176.870 0.137 0.000 1.143 124 L CA -1.283 53.583 54.840 0.043 0.000 0.809 124 L CB 0.284 42.368 42.059 0.042 0.000 1.124 124 L HN 0.407 nan 8.230 nan 0.000 0.456 125 P HA 0.085 nan 4.420 nan 0.000 0.272 125 P C -1.076 176.287 177.300 0.105 0.000 1.230 125 P CA -0.365 62.821 63.100 0.143 0.000 0.788 125 P CB 0.678 32.453 31.700 0.124 0.000 0.949 126 S N 0.110 115.857 115.700 0.079 0.000 2.593 126 S HA 0.378 4.848 4.470 0.000 0.000 0.297 126 S C 0.940 175.564 174.600 0.039 0.000 1.112 126 S CA -0.759 57.474 58.200 0.055 0.000 1.043 126 S CB 1.750 64.976 63.200 0.043 0.000 1.054 126 S HN 0.168 nan 8.310 nan 0.000 0.516 127 K N 2.027 122.447 120.400 0.032 0.000 2.127 127 K HA -0.153 4.167 4.320 0.000 0.000 0.212 127 K C 2.045 178.649 176.600 0.007 0.000 1.050 127 K CA 2.088 58.387 56.287 0.020 0.000 0.929 127 K CB -1.104 31.406 32.500 0.016 0.000 0.715 127 K HN 0.873 nan 8.250 nan 0.000 0.457 128 G N -0.057 108.744 108.800 0.002 0.000 2.448 128 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 128 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 128 G C 0.485 175.369 174.900 -0.026 0.000 1.127 128 G CA 0.936 46.028 45.100 -0.013 0.000 0.766 128 G HN 0.297 nan 8.290 nan 0.000 0.552 129 D N -0.132 120.258 120.400 -0.016 0.000 2.538 129 D HA 0.071 4.711 4.640 0.000 0.000 0.234 129 D C 1.934 178.221 176.300 -0.021 0.000 1.191 129 D CA -0.221 53.757 54.000 -0.037 0.000 0.828 129 D CB 0.266 41.061 40.800 -0.009 0.000 0.981 129 D HN 0.350 nan 8.370 nan 0.000 0.490 130 R N 0.847 121.337 120.500 -0.018 0.000 2.115 130 R HA -0.039 4.301 4.340 0.000 0.000 0.230 130 R C -0.074 176.213 176.300 -0.023 0.000 1.111 130 R CA 0.819 56.915 56.100 -0.007 0.000 0.976 130 R CB 0.229 30.520 30.300 -0.016 0.000 0.870 130 R HN -0.056 nan 8.270 nan 0.000 0.445 131 N N 0.721 119.387 118.700 -0.056 0.000 2.776 131 N HA 0.257 4.997 4.740 0.000 0.000 0.245 131 N C -1.605 173.827 175.510 -0.129 0.000 1.121 131 N CA -0.231 52.779 53.050 -0.067 0.000 0.852 131 N CB 1.385 39.842 38.487 -0.050 0.000 1.142 131 N HN 0.052 nan 8.380 nan 0.000 0.514 132 I N 2.602 122.909 120.570 -0.438 0.000 2.599 132 I HA 0.216 4.386 4.170 0.000 0.000 0.285 132 I C -1.023 174.867 176.117 -0.378 0.000 1.168 132 I CA -0.426 60.669 61.300 -0.343 0.000 1.060 132 I CB 1.049 38.947 38.000 -0.171 0.000 1.249 132 I HN 0.180 nan 8.210 nan 0.000 0.442 133 Y N 3.355 123.615 120.300 -0.066 0.000 2.304 133 Y HA 0.426 4.976 4.550 -0.000 0.000 0.327 133 Y C 1.615 177.477 175.900 -0.064 0.000 1.209 133 Y CA -0.247 57.813 58.100 -0.067 0.000 1.299 133 Y CB 1.101 39.524 38.460 -0.063 0.000 1.249 133 Y HN 0.651 nan 8.280 nan 0.000 0.519 134 T N -3.692 110.925 114.554 0.105 0.000 3.004 134 T HA 0.157 4.507 4.350 0.000 0.000 0.266 134 T C -0.273 174.449 174.700 0.036 0.000 0.986 134 T CA -0.022 62.100 62.100 0.036 0.000 0.902 134 T CB 0.100 68.976 68.868 0.013 0.000 1.118 134 T HN 0.451 nan 8.240 nan 0.000 0.522 135 D N 1.145 121.590 120.400 0.074 0.000 2.405 135 D HA 0.416 5.056 4.640 0.000 0.000 0.264 135 D C -1.157 175.259 176.300 0.194 0.000 1.240 135 D CA -0.382 53.686 54.000 0.114 0.000 0.893 135 D CB 0.217 41.093 40.800 0.126 0.000 1.198 135 D HN 0.338 nan 8.370 nan 0.000 0.514 136 c N 2.392 121.032 118.600 0.067 0.000 2.493 136 c HA 0.732 5.302 4.570 0.000 0.000 0.326 136 c C -0.723 173.363 174.090 -0.006 0.000 1.200 136 c CA -0.768 55.640 56.329 0.131 0.000 1.739 136 c CB 0.358 42.838 42.510 -0.050 0.000 2.300 136 c HN 0.533 nan 8.230 nan 0.000 0.500 137 W N 0.783 122.156 121.300 0.120 0.000 2.936 137 W HA 0.676 5.336 4.660 0.001 0.000 0.338 137 W C -0.577 175.820 176.519 -0.202 0.000 1.121 137 W CA -0.675 56.660 57.345 -0.016 0.000 1.209 137 W CB 1.259 30.738 29.460 0.031 0.000 1.420 137 W HN 0.425 nan 8.180 nan 0.000 0.516 138 V N 3.374 123.280 119.914 -0.014 0.000 2.459 138 V HA 0.805 4.925 4.120 0.000 0.000 0.295 138 V C -0.333 175.648 176.094 -0.189 0.000 1.029 138 V CA -0.318 61.930 62.300 -0.087 0.000 0.874 138 V CB 1.377 33.203 31.823 0.004 0.000 0.985 138 V HN 0.618 nan 8.190 nan 0.000 0.438 139 T N 2.561 116.937 114.554 -0.297 0.000 2.916 139 T HA 0.995 5.345 4.350 0.000 0.000 0.292 139 T C -0.161 174.341 174.700 -0.331 0.000 1.064 139 T CA -0.313 61.520 62.100 -0.445 0.000 1.011 139 T CB 1.838 70.203 68.868 -0.837 0.000 1.152 139 T HN 1.812 nan 8.240 nan 0.000 0.510 140 G N -0.580 107.943 108.800 -0.462 0.000 2.350 140 G HA2 0.262 4.222 3.960 0.000 0.000 0.305 140 G HA3 0.262 4.222 3.960 0.000 0.000 0.305 140 G C -0.859 173.787 174.900 -0.422 0.000 1.479 140 G CA -0.865 43.989 45.100 -0.409 0.000 0.949 140 G HN 0.714 nan 8.290 nan 0.000 0.651 141 W N 1.272 122.506 121.300 -0.109 0.000 3.330 141 W HA 0.351 5.011 4.660 -0.000 0.000 0.348 141 W C 1.344 177.824 176.519 -0.066 0.000 1.205 141 W CA -0.047 57.212 57.345 -0.143 0.000 1.841 141 W CB 0.379 29.643 29.460 -0.326 0.000 1.084 141 W HN 0.879 nan 8.180 nan 0.000 0.665 142 G N 0.477 109.373 108.800 0.160 0.000 2.593 142 G HA2 -0.055 3.905 3.960 0.000 0.000 0.279 142 G HA3 -0.055 3.905 3.960 0.000 0.000 0.279 142 G C -0.606 174.467 174.900 0.287 0.000 1.329 142 G CA -0.268 44.940 45.100 0.178 0.000 1.036 142 G HN -0.071 nan 8.290 nan 0.000 0.555 143 Y N -0.710 119.635 120.300 0.075 0.000 2.457 143 Y HA 0.200 4.749 4.550 -0.000 0.000 0.341 143 Y C 1.961 177.887 175.900 0.044 0.000 1.240 143 Y CA -0.343 57.791 58.100 0.057 0.000 1.437 143 Y CB 0.881 39.372 38.460 0.053 0.000 1.328 143 Y HN 0.431 nan 8.280 nan 0.000 0.588 144 R N 1.057 121.652 120.500 0.159 0.000 2.308 144 R HA 0.095 4.435 4.340 0.000 0.000 0.202 144 R C -0.298 176.045 176.300 0.072 0.000 0.898 144 R CA 0.272 56.425 56.100 0.089 0.000 1.046 144 R CB 0.447 30.775 30.300 0.047 0.000 1.026 144 R HN 0.440 nan 8.270 nan 0.000 0.512 145 K N 0.477 120.923 120.400 0.077 0.000 2.575 145 K HA 0.019 4.339 4.320 0.000 0.000 0.271 145 K C -1.150 175.495 176.600 0.076 0.000 1.013 145 K CA -0.691 55.633 56.287 0.062 0.000 0.939 145 K CB 0.644 33.157 32.500 0.021 0.000 1.328 145 K HN 0.009 nan 8.250 nan 0.000 0.450 146 L N 4.405 125.701 121.223 0.122 0.000 2.906 146 L HA -0.148 4.192 4.340 0.000 0.000 0.292 146 L C 0.094 177.018 176.870 0.090 0.000 1.130 146 L CA 1.740 56.670 54.840 0.151 0.000 0.940 146 L CB -0.493 41.629 42.059 0.105 0.000 1.336 146 L HN 0.871 nan 8.230 nan 0.000 0.469 147 R N 2.639 123.198 120.500 0.099 0.000 2.883 147 R HA -0.125 4.215 4.340 0.000 0.000 0.272 147 R C -0.815 175.348 176.300 -0.228 0.000 1.043 147 R CA 0.574 56.657 56.100 -0.028 0.000 0.665 147 R CB -1.398 28.900 30.300 -0.003 0.000 1.382 147 R HN 0.877 nan 8.270 nan 0.000 0.376 148 D N 0.206 120.203 120.400 -0.672 0.000 2.989 148 D HA 0.527 5.168 4.640 0.000 0.000 0.284 148 D C -0.665 174.937 176.300 -1.164 0.000 1.212 148 D CA -0.301 53.243 54.000 -0.760 0.000 1.055 148 D CB 1.056 41.526 40.800 -0.550 0.000 1.351 148 D HN 0.232 nan 8.370 nan 0.000 0.611 152 Q N 3.268 123.177 119.800 0.182 0.000 2.392 152 Q HA 0.130 4.470 4.340 0.000 0.000 0.262 152 Q C 0.874 177.000 176.000 0.210 0.000 1.003 152 Q CA 0.272 56.174 55.803 0.165 0.000 0.888 152 Q CB 1.135 29.969 28.738 0.162 0.000 1.260 152 Q HN 0.639 nan 8.270 nan 0.000 0.435 153 N N 0.638 119.429 118.700 0.151 0.000 2.207 153 N HA -0.075 4.665 4.740 0.000 0.000 0.182 153 N C -0.379 175.297 175.510 0.277 0.000 1.020 153 N CA 0.884 54.012 53.050 0.130 0.000 0.858 153 N CB 0.467 38.994 38.487 0.066 0.000 0.991 153 N HN 0.384 nan 8.380 nan 0.000 0.427 154 T N 1.403 116.106 114.554 0.249 0.000 2.806 154 T HA 0.242 4.592 4.350 0.000 0.000 0.290 154 T C -0.350 174.441 174.700 0.152 0.000 0.966 154 T CA -0.635 61.604 62.100 0.231 0.000 1.060 154 T CB 1.102 70.037 68.868 0.112 0.000 0.927 154 T HN 0.127 nan 8.240 nan 0.000 0.485 155 L N 3.964 125.211 121.223 0.039 0.000 2.584 155 L HA 0.130 4.470 4.340 0.000 0.000 0.272 155 L C 0.263 176.942 176.870 -0.318 0.000 1.195 155 L CA 0.472 54.955 54.840 -0.595 0.000 0.920 155 L CB 0.202 41.970 42.059 -0.484 0.000 1.173 155 L HN 0.550 nan 8.230 nan 0.000 0.489 156 Q N 4.449 124.027 119.800 -0.371 0.000 2.227 156 Q HA 0.586 4.926 4.340 0.000 0.000 0.245 156 Q C -1.026 174.860 176.000 -0.189 0.000 0.926 156 Q CA -0.300 55.401 55.803 -0.171 0.000 0.895 156 Q CB 1.292 29.969 28.738 -0.103 0.000 1.230 156 Q HN 0.651 nan 8.270 nan 0.000 0.450 157 K N -0.088 120.290 120.400 -0.037 0.000 2.501 157 K HA 0.915 5.235 4.320 0.000 0.000 0.252 157 K C -1.858 174.869 176.600 0.213 0.000 0.934 157 K CA -1.049 55.251 56.287 0.021 0.000 0.797 157 K CB 1.762 34.360 32.500 0.163 0.000 1.270 157 K HN 0.470 nan 8.250 nan 0.000 0.431 158 A N 2.527 125.491 122.820 0.240 0.000 2.459 158 A HA 0.431 4.751 4.320 0.000 0.000 0.296 158 A C -1.530 176.035 177.584 -0.032 0.000 1.039 158 A CA -0.889 51.252 52.037 0.173 0.000 0.698 158 A CB 1.646 20.694 19.000 0.080 0.000 1.261 158 A HN 0.770 nan 8.150 nan 0.000 0.405 159 K N 2.712 122.821 120.400 -0.485 0.000 2.297 159 K HA 0.635 4.955 4.320 0.000 0.000 0.286 159 K C -1.081 175.265 176.600 -0.424 0.000 1.053 159 K CA -0.074 55.601 56.287 -1.020 0.000 0.940 159 K CB 0.316 31.850 32.500 -1.610 0.000 1.019 159 K HN 0.628 nan 8.250 nan 0.000 0.475 160 I N 6.695 127.015 120.570 -0.417 0.000 2.533 160 I HA 0.327 4.497 4.170 0.000 0.000 0.290 160 I C -2.182 173.670 176.117 -0.440 0.000 1.056 160 I CA -2.569 58.477 61.300 -0.424 0.000 1.057 160 I CB 2.056 39.884 38.000 -0.286 0.000 1.240 160 I HN 0.599 nan 8.210 nan 0.000 0.423 161 P HA 0.250 nan 4.420 nan 0.000 0.276 161 P C -0.769 176.370 177.300 -0.269 0.000 1.230 161 P CA -0.246 62.634 63.100 -0.366 0.000 0.776 161 P CB 1.184 32.655 31.700 -0.381 0.000 0.888 162 L N 2.858 123.984 121.223 -0.163 0.000 2.417 162 L HA 0.326 4.666 4.340 0.000 0.000 0.268 162 L C 0.879 177.697 176.870 -0.088 0.000 1.158 162 L CA -0.754 54.020 54.840 -0.110 0.000 0.819 162 L CB 1.131 43.162 42.059 -0.047 0.000 1.112 162 L HN 0.263 nan 8.230 nan 0.000 0.458 163 V N -0.836 119.039 119.914 -0.066 0.000 2.581 163 V HA 0.550 4.670 4.120 0.000 0.000 0.303 163 V C 0.298 176.372 176.094 -0.033 0.000 1.041 163 V CA -0.682 61.589 62.300 -0.048 0.000 0.907 163 V CB 1.517 33.316 31.823 -0.040 0.000 0.994 163 V HN 0.870 nan 8.190 nan 0.000 0.442 164 T N 1.032 115.568 114.554 -0.029 0.000 2.855 164 T HA 0.073 4.423 4.350 0.000 0.000 0.314 164 T C 1.013 175.695 174.700 -0.030 0.000 1.077 164 T CA 0.927 63.011 62.100 -0.026 0.000 1.095 164 T CB 0.128 68.983 68.868 -0.021 0.000 0.987 164 T HN 1.052 nan 8.240 nan 0.000 0.546 165 N N 0.968 119.639 118.700 -0.048 0.000 2.205 165 N HA -0.172 4.568 4.740 0.000 0.000 0.186 165 N C 1.736 177.212 175.510 -0.056 0.000 1.015 165 N CA 1.842 54.837 53.050 -0.091 0.000 0.862 165 N CB -0.166 38.195 38.487 -0.211 0.000 0.986 165 N HN 0.804 nan 8.380 nan 0.000 0.429 166 E N -0.434 119.747 120.200 -0.031 0.000 2.072 166 E HA -0.197 4.154 4.350 0.000 0.000 0.190 166 E C 1.654 178.253 176.600 -0.001 0.000 0.982 166 E CA 0.970 57.364 56.400 -0.010 0.000 0.803 166 E CB -0.132 29.568 29.700 -0.001 0.000 0.755 166 E HN 0.410 nan 8.360 nan 0.000 0.453 167 E N 0.984 121.181 120.200 -0.006 0.000 2.077 167 E HA -0.171 4.179 4.350 0.000 0.000 0.193 167 E C 1.992 178.595 176.600 0.005 0.000 0.989 167 E CA 0.927 57.324 56.400 -0.006 0.000 0.800 167 E CB -0.554 29.137 29.700 -0.014 0.000 0.746 167 E HN 0.191 nan 8.360 nan 0.000 0.452 168 c N 0.159 118.771 118.600 0.019 0.000 2.436 168 c HA -0.105 4.465 4.570 0.000 0.000 0.277 168 c C 2.673 176.839 174.090 0.127 0.000 1.241 168 c CA 1.420 57.794 56.329 0.075 0.000 1.721 168 c CB -1.034 41.517 42.510 0.070 0.000 2.043 168 c HN 0.557 nan 8.230 nan 0.000 0.472 169 Q N 1.011 120.862 119.800 0.086 0.000 2.268 169 Q HA -0.216 4.124 4.340 0.000 0.000 0.210 169 Q C 2.027 178.085 176.000 0.098 0.000 0.988 169 Q CA 1.953 57.820 55.803 0.107 0.000 0.883 169 Q CB -0.284 28.485 28.738 0.052 0.000 0.911 169 Q HN 0.674 nan 8.270 nan 0.000 0.430 170 K N -0.777 119.652 120.400 0.047 0.000 2.001 170 K HA -0.066 4.254 4.320 0.000 0.000 0.208 170 K C 1.932 178.519 176.600 -0.021 0.000 1.048 170 K CA 1.158 57.454 56.287 0.014 0.000 0.932 170 K CB -0.053 32.443 32.500 -0.005 0.000 0.715 170 K HN 0.086 nan 8.250 nan 0.000 0.437 171 R N 0.189 120.640 120.500 -0.080 0.000 2.200 171 R HA -0.058 4.282 4.340 0.000 0.000 0.234 171 R C 0.335 176.380 176.300 -0.424 0.000 1.127 171 R CA 1.175 57.111 56.100 -0.275 0.000 0.989 171 R CB -0.591 29.473 30.300 -0.393 0.000 0.869 171 R HN 0.283 nan 8.270 nan 0.000 0.459 172 Y N -0.817 119.534 120.300 0.084 0.000 2.409 172 Y HA 0.363 4.914 4.550 0.001 0.000 0.343 172 Y C 1.434 177.420 175.900 0.143 0.000 0.973 172 Y CA -0.709 57.493 58.100 0.170 0.000 1.064 172 Y CB 1.729 40.336 38.460 0.245 0.000 1.207 172 Y HN 0.134 nan 8.280 nan 0.000 0.452 173 G N 2.135 110.953 108.800 0.030 0.000 2.445 173 G HA2 -0.273 3.687 3.960 0.000 0.000 0.356 173 G HA3 -0.273 3.687 3.960 0.000 0.000 0.356 173 G C 0.036 174.744 174.900 -0.319 0.000 0.788 173 G CA 1.081 46.108 45.100 -0.121 0.000 0.728 173 G HN 0.654 nan 8.290 nan 0.000 0.512 174 H N -1.521 117.626 119.070 0.127 0.000 2.928 174 H HA 0.426 4.982 4.556 0.000 0.000 0.371 174 H C -0.544 174.844 175.328 0.100 0.000 1.186 174 H CA -0.888 55.228 56.048 0.112 0.000 1.134 174 H CB 1.703 31.580 29.762 0.193 0.000 1.824 174 H HN -0.126 nan 8.280 nan 0.000 0.554 175 K N 2.581 123.118 120.400 0.228 0.000 2.281 175 K HA 0.269 4.589 4.320 0.000 0.000 0.272 175 K C -0.421 176.257 176.600 0.131 0.000 1.048 175 K CA -0.525 55.843 56.287 0.134 0.000 0.898 175 K CB 0.281 32.831 32.500 0.083 0.000 1.128 175 K HN 0.446 nan 8.250 nan 0.000 0.460 176 I N 5.208 125.839 120.570 0.102 0.000 2.276 176 I HA 0.036 4.206 4.170 0.000 0.000 0.290 176 I C 1.006 177.105 176.117 -0.030 0.000 1.109 176 I CA -0.298 61.032 61.300 0.050 0.000 1.229 176 I CB 0.168 38.190 38.000 0.037 0.000 1.452 176 I HN 0.458 nan 8.210 nan 0.000 0.497 177 T N 1.031 115.573 114.554 -0.020 0.000 2.788 177 T HA 0.143 4.493 4.350 0.000 0.000 0.287 177 T C 1.172 175.810 174.700 -0.103 0.000 1.007 177 T CA -0.147 61.931 62.100 -0.036 0.000 1.005 177 T CB 0.835 69.693 68.868 -0.017 0.000 1.012 177 T HN 0.475 nan 8.240 nan 0.000 0.530 178 H N -0.585 118.466 119.070 -0.031 0.000 2.546 178 H HA 0.143 4.699 4.556 0.000 0.000 0.277 178 H C 1.765 177.058 175.328 -0.058 0.000 1.004 178 H CA 0.810 56.836 56.048 -0.036 0.000 1.231 178 H CB -0.031 29.708 29.762 -0.039 0.000 1.382 178 H HN 0.562 nan 8.280 nan 0.000 0.580 179 K N -0.006 120.391 120.400 -0.005 0.000 2.525 179 K HA 0.097 4.417 4.320 0.000 0.000 0.192 179 K C -0.146 176.464 176.600 0.018 0.000 1.029 179 K CA 0.412 56.661 56.287 -0.063 0.000 1.029 179 K CB 0.359 32.743 32.500 -0.194 0.000 0.814 179 K HN 0.269 nan 8.250 nan 0.000 0.503 180 M N 0.556 120.157 119.600 0.001 0.000 2.535 180 M HA 0.371 4.851 4.480 0.000 0.000 0.314 180 M C -1.029 175.270 176.300 -0.002 0.000 1.153 180 M CA -1.067 54.240 55.300 0.011 0.000 0.924 180 M CB 2.103 34.700 32.600 -0.005 0.000 1.710 180 M HN -0.172 nan 8.290 nan 0.000 0.451 181 I N 0.720 121.305 120.570 0.024 0.000 2.646 181 I HA 0.533 4.703 4.170 0.000 0.000 0.299 181 I C -1.303 174.839 176.117 0.042 0.000 1.036 181 I CA -0.246 61.071 61.300 0.029 0.000 1.074 181 I CB 1.865 39.895 38.000 0.050 0.000 1.258 181 I HN 0.744 nan 8.210 nan 0.000 0.430 182 c N 4.857 123.465 118.600 0.013 0.000 2.561 182 c HA 0.980 5.550 4.570 0.000 0.000 0.319 182 c C -0.246 173.853 174.090 0.015 0.000 1.198 182 c CA -0.621 55.722 56.329 0.025 0.000 1.665 182 c CB 0.852 43.355 42.510 -0.010 0.000 2.258 182 c HN 0.863 nan 8.230 nan 0.000 0.493 183 A N 1.412 124.266 122.820 0.056 0.000 2.488 183 A HA 0.764 5.084 4.320 0.000 0.000 0.298 183 A C -1.733 175.820 177.584 -0.052 0.000 1.044 183 A CA -0.395 51.612 52.037 -0.049 0.000 0.693 183 A CB 0.625 19.534 19.000 -0.151 0.000 1.272 183 A HN 0.751 nan 8.150 nan 0.000 0.402 184 Y N 0.888 121.174 120.300 -0.024 0.000 2.310 184 Y HA 0.439 4.989 4.550 -0.000 0.000 0.326 184 Y C 1.707 177.592 175.900 -0.025 0.000 1.151 184 Y CA -0.180 57.903 58.100 -0.028 0.000 1.195 184 Y CB 1.351 39.793 38.460 -0.030 0.000 1.210 184 Y HN 0.955 nan 8.280 nan 0.000 0.483 185 R N 1.448 122.026 120.500 0.130 0.000 2.119 185 R HA -0.225 4.115 4.340 0.000 0.000 0.246 185 R C 1.401 177.735 176.300 0.056 0.000 1.146 185 R CA 2.318 58.453 56.100 0.059 0.000 0.962 185 R CB -0.167 30.160 30.300 0.045 0.000 0.863 185 R HN 0.841 nan 8.270 nan 0.000 0.442 186 E N -0.492 119.754 120.200 0.078 0.000 2.476 186 E HA 0.122 4.472 4.350 0.000 0.000 0.191 186 E C -0.348 176.281 176.600 0.049 0.000 1.064 186 E CA 0.371 56.794 56.400 0.039 0.000 0.866 186 E CB -0.020 29.684 29.700 0.007 0.000 0.952 186 E HN 0.520 nan 8.360 nan 0.000 0.492 187 G N 2.235 111.096 108.800 0.102 0.000 2.825 187 G HA2 -0.308 3.652 3.960 0.000 0.000 0.686 187 G HA3 -0.308 3.652 3.960 0.000 0.000 0.686 187 G C -0.800 174.161 174.900 0.103 0.000 1.362 187 G CA -0.015 45.149 45.100 0.106 0.000 0.975 187 G HN 0.328 nan 8.290 nan 0.000 0.594 188 K N 0.624 121.116 120.400 0.152 0.000 5.672 188 K HA -0.053 4.267 4.320 0.000 0.000 0.615 188 K C -0.010 176.670 176.600 0.133 0.000 2.359 188 K CA 1.832 58.213 56.287 0.157 0.000 1.747 188 K CB 0.008 32.656 32.500 0.248 0.000 1.844 188 K HN 1.112 nan 8.250 nan 0.000 0.274 189 D N -0.881 119.574 120.400 0.091 0.000 2.827 189 D HA 0.539 5.179 4.640 0.000 0.000 0.336 189 D C -1.777 174.565 176.300 0.070 0.000 1.374 189 D CA 0.193 54.241 54.000 0.079 0.000 0.794 189 D CB 0.871 41.711 40.800 0.066 0.000 1.364 189 D HN 0.490 nan 8.370 nan 0.000 0.464 190 A N -0.250 122.607 122.820 0.062 0.000 2.269 190 A HA 0.795 5.115 4.320 0.000 0.000 0.319 190 A C -0.228 177.373 177.584 0.028 0.000 1.110 190 A CA -0.239 51.824 52.037 0.044 0.000 0.847 190 A CB 1.092 20.112 19.000 0.034 0.000 1.161 190 A HN 0.623 nan 8.150 nan 0.000 0.497 191 c N -0.590 118.033 118.600 0.038 0.000 3.311 191 c HA 0.538 5.108 4.570 0.000 0.000 0.366 191 c C -0.605 173.472 174.090 -0.022 0.000 1.694 191 c CA -0.925 55.426 56.329 0.038 0.000 1.244 191 c CB 1.046 43.626 42.510 0.116 0.000 2.038 191 c HN 0.926 nan 8.230 nan 0.000 0.436 192 K N 1.111 121.438 120.400 -0.122 0.000 2.473 192 K HA 0.346 4.666 4.320 0.000 0.000 0.277 192 K C 0.912 177.320 176.600 -0.319 0.000 1.052 192 K CA 1.541 57.647 56.287 -0.301 0.000 1.114 192 K CB -0.204 31.941 32.500 -0.591 0.000 0.869 192 K HN 1.183 nan 8.250 nan 0.000 0.481 193 G N 2.904 111.651 108.800 -0.088 0.000 2.211 193 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 193 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 193 G C 0.341 175.408 174.900 0.278 0.000 0.997 193 G CA -0.121 45.050 45.100 0.119 0.000 0.652 193 G HN 0.666 nan 8.290 nan 0.000 0.500 194 D N 0.889 121.376 120.400 0.145 0.000 2.360 194 D HA 0.231 4.871 4.640 0.000 0.000 0.210 194 D C 1.279 177.656 176.300 0.128 0.000 1.047 194 D CA 0.473 54.559 54.000 0.142 0.000 0.854 194 D CB 0.348 41.191 40.800 0.071 0.000 0.936 194 D HN 0.299 nan 8.370 nan 0.000 0.514 195 S N -0.439 115.333 115.700 0.120 0.000 2.561 195 S HA 0.232 4.702 4.470 0.000 0.000 0.294 195 S C 1.585 176.228 174.600 0.073 0.000 1.294 195 S CA 0.994 59.269 58.200 0.125 0.000 1.055 195 S CB 0.760 64.095 63.200 0.225 0.000 0.819 195 S HN 0.490 nan 8.310 nan 0.000 0.503 196 G N 2.085 110.905 108.800 0.033 0.000 2.245 196 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 196 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 196 G C 0.604 175.556 174.900 0.087 0.000 0.985 196 G CA 0.435 45.547 45.100 0.020 0.000 0.625 196 G HN 1.144 nan 8.290 nan 0.000 0.536 197 G N -0.657 108.211 108.800 0.113 0.000 2.466 197 G HA2 0.584 4.544 3.960 0.000 0.000 0.279 197 G HA3 0.584 4.544 3.960 0.000 0.000 0.279 197 G C 0.300 175.271 174.900 0.117 0.000 1.410 197 G CA 1.244 46.413 45.100 0.116 0.000 1.065 197 G HN 1.532 nan 8.290 nan 0.000 0.547 202 V N 1.527 121.395 119.914 -0.077 0.000 3.088 202 V HA -0.247 3.873 4.120 0.000 0.000 0.230 202 V C 0.266 176.224 176.094 -0.226 0.000 2.012 202 V CA 1.282 63.525 62.300 -0.096 0.000 1.797 202 V CB 0.107 31.894 31.823 -0.059 0.000 0.893 202 V HN 0.570 nan 8.190 nan 0.000 0.489 203 W N 4.064 125.227 121.300 -0.228 0.000 2.251 203 W HA 0.567 5.226 4.660 -0.000 0.000 0.329 203 W C 0.610 176.738 176.519 -0.652 0.000 1.234 203 W CA -0.132 57.050 57.345 -0.271 0.000 1.228 203 W CB 0.376 29.627 29.460 -0.349 0.000 1.135 203 W HN 0.620 nan 8.180 nan 0.000 0.576 210 V N 1.294 121.138 119.914 -0.115 0.000 2.825 210 V HA 0.786 4.906 4.120 0.000 0.000 0.246 210 V C 0.781 176.856 176.094 -0.032 0.000 1.068 210 V CA 1.300 63.530 62.300 -0.116 0.000 1.088 210 V CB 0.254 31.881 31.823 -0.327 0.000 0.733 210 V HN 0.752 nan 8.190 nan 0.000 0.468 211 G N -0.483 108.284 108.800 -0.055 0.000 2.658 211 G HA2 0.745 4.705 3.960 0.000 0.000 0.292 211 G HA3 0.745 4.705 3.960 0.000 0.000 0.292 211 G C -1.488 173.476 174.900 0.108 0.000 1.320 211 G CA -0.916 44.201 45.100 0.030 0.000 0.933 211 G HN 0.241 nan 8.290 nan 0.000 0.476 212 I N 0.733 121.426 120.570 0.205 0.000 2.478 212 I HA 0.226 4.396 4.170 0.000 0.000 0.287 212 I C 0.071 176.323 176.117 0.225 0.000 1.042 212 I CA -0.611 60.795 61.300 0.177 0.000 1.067 212 I CB 2.333 40.375 38.000 0.069 0.000 1.233 212 I HN 0.295 nan 8.210 nan 0.000 0.431 213 T N 3.834 118.522 114.554 0.223 0.000 2.831 213 T HA 0.003 4.353 4.350 0.000 0.000 0.291 213 T C 0.766 175.431 174.700 -0.058 0.000 0.981 213 T CA 0.535 62.606 62.100 -0.049 0.000 1.174 213 T CB 0.863 69.749 68.868 0.031 0.000 0.929 213 T HN 0.769 nan 8.240 nan 0.000 0.532 214 S N 3.130 118.710 115.700 -0.200 0.000 3.429 214 S HA 0.431 4.901 4.470 0.000 0.000 0.237 214 S C -0.432 174.233 174.600 0.107 0.000 1.037 214 S CA -0.365 57.882 58.200 0.078 0.000 0.806 214 S CB 0.398 63.684 63.200 0.144 0.000 0.882 214 S HN 0.867 nan 8.310 nan 0.000 0.556 215 W N 0.018 121.156 121.300 -0.270 0.000 2.955 215 W HA 0.627 5.287 4.660 -0.001 0.000 0.428 215 W C -0.393 175.969 176.519 -0.262 0.000 1.041 215 W CA -0.342 56.846 57.345 -0.261 0.000 1.220 215 W CB 0.211 29.506 29.460 -0.275 0.000 1.459 215 W HN 0.775 nan 8.180 nan 0.000 0.618 216 G N 0.354 109.220 108.800 0.111 0.000 2.352 216 G HA2 0.178 4.138 3.960 0.000 0.000 0.305 216 G HA3 0.178 4.138 3.960 0.000 0.000 0.305 216 G C -2.038 172.987 174.900 0.209 0.000 1.537 216 G CA -1.029 44.033 45.100 -0.064 0.000 0.959 216 G HN 0.701 nan 8.290 nan 0.000 0.668 217 E N 0.591 120.982 120.200 0.318 0.000 2.166 217 E HA 0.473 4.823 4.350 0.000 0.000 0.279 217 E C 1.091 177.787 176.600 0.160 0.000 1.095 217 E CA 0.913 57.485 56.400 0.286 0.000 0.888 217 E CB 0.173 30.091 29.700 0.364 0.000 1.041 217 E HN 2.042 nan 8.360 nan 0.000 0.414 218 G N 2.940 111.812 108.800 0.120 0.000 2.749 218 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 218 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 218 G C -0.586 174.359 174.900 0.074 0.000 1.364 218 G CA -0.256 44.896 45.100 0.087 0.000 0.888 218 G HN 0.696 nan 8.290 nan 0.000 0.566 219 c N 0.174 118.815 118.600 0.068 0.000 2.340 219 c HA 0.790 5.360 4.570 0.000 0.000 0.323 219 c C 1.204 175.329 174.090 0.059 0.000 1.260 219 c CA 0.783 57.148 56.329 0.061 0.000 1.464 219 c CB 0.189 42.744 42.510 0.076 0.000 2.156 219 c HN 2.607 nan 8.230 nan 0.000 0.476 220 A N 2.931 125.785 122.820 0.056 0.000 2.799 220 A HA -0.177 4.143 4.320 0.000 0.000 0.287 220 A C 0.449 178.066 177.584 0.054 0.000 1.484 220 A CA 0.888 52.962 52.037 0.063 0.000 0.813 220 A CB -1.374 17.668 19.000 0.069 0.000 1.009 220 A HN 0.854 nan 8.150 nan 0.000 0.545 221 Q N -0.284 119.543 119.800 0.046 0.000 2.368 221 Q HA 0.341 4.681 4.340 0.000 0.000 0.237 221 Q C 0.776 176.790 176.000 0.023 0.000 0.987 221 Q CA -0.178 55.645 55.803 0.034 0.000 0.896 221 Q CB 0.439 29.196 28.738 0.032 0.000 1.241 221 Q HN 0.686 nan 8.270 nan 0.000 0.485 222 R N 1.242 121.750 120.500 0.013 0.000 2.623 222 R HA -0.030 4.310 4.340 0.000 0.000 0.271 222 R C 0.016 176.305 176.300 -0.019 0.000 1.043 222 R CA 0.036 56.140 56.100 0.006 0.000 1.083 222 R CB 0.128 30.429 30.300 0.002 0.000 0.974 222 R HN 0.525 nan 8.270 nan 0.000 0.436 223 E N 0.652 120.839 120.200 -0.022 0.000 2.494 223 E HA -0.252 4.098 4.350 0.000 0.000 0.249 223 E C -0.707 175.817 176.600 -0.127 0.000 1.184 223 E CA 0.961 57.324 56.400 -0.061 0.000 0.727 223 E CB -0.561 29.101 29.700 -0.064 0.000 1.281 223 E HN 0.364 nan 8.360 nan 0.000 0.405 224 R N -0.600 119.844 120.500 -0.094 0.000 2.639 224 R HA 0.253 4.593 4.340 0.000 0.000 0.273 224 R C -2.647 173.656 176.300 0.004 0.000 1.732 224 R CA -2.026 53.994 56.100 -0.134 0.000 1.586 224 R CB 0.754 31.017 30.300 -0.062 0.000 1.263 224 R HN 0.011 nan 8.270 nan 0.000 0.615 225 P HA 0.003 nan 4.420 nan 0.000 0.267 225 P C 0.583 177.913 177.300 0.051 0.000 1.200 225 P CA 0.153 63.291 63.100 0.063 0.000 0.772 225 P CB 0.731 32.469 31.700 0.062 0.000 0.855 226 G N 1.197 109.988 108.800 -0.016 0.000 2.527 226 G HA2 0.433 4.393 3.960 0.000 0.000 0.248 226 G HA3 0.433 4.393 3.960 0.000 0.000 0.248 226 G C -0.863 173.821 174.900 -0.360 0.000 1.231 226 G CA -0.352 44.626 45.100 -0.203 0.000 0.838 226 G HN 0.367 nan 8.290 nan 0.000 0.570 227 V N 1.509 120.924 119.914 -0.831 0.000 2.448 227 V HA 0.457 4.577 4.120 0.000 0.000 0.295 227 V C -1.013 174.601 176.094 -0.800 0.000 1.025 227 V CA -0.717 61.069 62.300 -0.857 0.000 0.859 227 V CB 0.787 31.608 31.823 -1.670 0.000 0.988 227 V HN 0.625 nan 8.190 nan 0.000 0.431 228 Y N 0.767 120.909 120.300 -0.265 0.000 2.562 228 Y HA 0.555 5.105 4.550 -0.000 0.000 0.343 228 Y C 0.826 176.687 175.900 -0.064 0.000 1.025 228 Y CA -1.070 56.953 58.100 -0.128 0.000 1.082 228 Y CB 1.594 40.001 38.460 -0.088 0.000 1.264 228 Y HN 0.489 nan 8.280 nan 0.000 0.478 229 T N 1.950 116.586 114.554 0.137 0.000 2.761 229 T HA 0.033 4.383 4.350 0.000 0.000 0.296 229 T C 0.124 174.916 174.700 0.153 0.000 0.934 229 T CA -0.495 61.670 62.100 0.108 0.000 1.091 229 T CB -0.150 68.724 68.868 0.011 0.000 0.896 229 T HN 0.358 nan 8.240 nan 0.000 0.515 230 N N 3.905 122.714 118.700 0.182 0.000 2.434 230 N HA 0.021 4.761 4.740 0.000 0.000 0.273 230 N C 1.354 177.010 175.510 0.244 0.000 1.210 230 N CA -0.197 52.950 53.050 0.161 0.000 0.992 230 N CB 0.038 38.585 38.487 0.100 0.000 1.355 230 N HN 0.355 nan 8.380 nan 0.000 0.495 231 V N 3.320 123.358 119.914 0.206 0.000 2.278 231 V HA -0.329 3.791 4.120 0.000 0.000 0.251 231 V C 2.312 178.546 176.094 0.234 0.000 1.062 231 V CA 1.718 64.161 62.300 0.238 0.000 1.038 231 V CB -0.581 31.323 31.823 0.135 0.000 0.646 231 V HN 0.511 nan 8.190 nan 0.000 0.447 232 V N -0.153 119.848 119.914 0.145 0.000 2.363 232 V HA -0.298 3.822 4.120 0.000 0.000 0.254 232 V C 2.377 178.499 176.094 0.046 0.000 1.074 232 V CA 2.145 64.505 62.300 0.101 0.000 1.069 232 V CB -0.784 31.091 31.823 0.086 0.000 0.659 232 V HN 0.601 nan 8.190 nan 0.000 0.455 233 E N -1.207 118.970 120.200 -0.038 0.000 2.516 233 E HA -0.097 4.253 4.350 0.000 0.000 0.199 233 E C 1.071 177.405 176.600 -0.443 0.000 1.069 233 E CA 0.852 57.084 56.400 -0.280 0.000 0.876 233 E CB -0.036 29.379 29.700 -0.475 0.000 0.843 233 E HN 0.867 nan 8.360 nan 0.000 0.530 234 Y N -1.811 118.531 120.300 0.070 0.000 2.626 234 Y HA 0.104 4.654 4.550 -0.000 0.000 0.248 234 Y C 1.842 177.887 175.900 0.241 0.000 1.147 234 Y CA -0.226 57.957 58.100 0.140 0.000 1.219 234 Y CB 0.304 38.799 38.460 0.058 0.000 1.279 234 Y HN -0.197 nan 8.280 nan 0.000 0.541 235 V N 0.385 120.455 119.914 0.260 0.000 2.278 235 V HA -0.340 3.780 4.120 0.000 0.000 0.251 235 V C 1.724 177.921 176.094 0.172 0.000 1.062 235 V CA 2.472 64.886 62.300 0.190 0.000 1.038 235 V CB -0.228 31.665 31.823 0.117 0.000 0.646 235 V HN 0.365 nan 8.190 nan 0.000 0.447 236 D N -1.698 118.804 120.400 0.169 0.000 2.144 236 D HA -0.199 4.441 4.640 0.000 0.000 0.199 236 D C 1.665 178.072 176.300 0.178 0.000 0.984 236 D CA 1.264 55.346 54.000 0.136 0.000 0.834 236 D CB -0.282 40.590 40.800 0.119 0.000 0.955 236 D HN 0.680 nan 8.370 nan 0.000 0.465 237 W N 1.293 122.650 121.300 0.095 0.000 2.358 237 W HA -0.089 4.571 4.660 0.001 0.000 0.303 237 W C 2.016 178.566 176.519 0.052 0.000 1.208 237 W CA 1.091 58.505 57.345 0.116 0.000 1.274 237 W CB -0.389 29.230 29.460 0.266 0.000 1.138 237 W HN -0.122 nan 8.180 nan 0.000 0.515 238 I N 0.469 121.181 120.570 0.238 0.000 2.142 238 I HA -0.370 3.800 4.170 0.000 0.000 0.240 238 I C 2.452 178.418 176.117 -0.252 0.000 1.078 238 I CA 1.627 62.897 61.300 -0.049 0.000 1.343 238 I CB -0.845 37.229 38.000 0.123 0.000 1.046 238 I HN -0.029 nan 8.210 nan 0.000 0.405 239 L N -0.010 121.136 121.223 -0.129 0.000 2.127 239 L HA -0.213 4.127 4.340 0.000 0.000 0.211 239 L C 2.615 179.350 176.870 -0.225 0.000 1.089 239 L CA 1.080 55.821 54.840 -0.166 0.000 0.757 239 L CB -0.646 41.369 42.059 -0.073 0.000 0.899 239 L HN 0.321 nan 8.230 nan 0.000 0.434 240 E N 0.478 120.544 120.200 -0.223 0.000 2.046 240 E HA -0.161 4.189 4.350 0.000 0.000 0.190 240 E C 2.126 178.512 176.600 -0.358 0.000 0.982 240 E CA 1.001 57.259 56.400 -0.237 0.000 0.800 240 E CB 0.173 29.763 29.700 -0.183 0.000 0.756 240 E HN 0.253 nan 8.360 nan 0.000 0.449 241 K N -0.036 120.025 120.400 -0.566 0.000 2.211 241 K HA -0.052 4.268 4.320 0.000 0.000 0.203 241 K C 1.928 178.098 176.600 -0.717 0.000 1.050 241 K CA 1.441 57.352 56.287 -0.628 0.000 0.945 241 K CB -0.420 31.526 32.500 -0.923 0.000 0.732 241 K HN 0.253 nan 8.250 nan 0.000 0.451 242 T N -1.143 112.864 114.554 -0.912 0.000 3.134 242 T HA 0.052 4.402 4.350 0.000 0.000 0.260 242 T C 0.585 174.911 174.700 -0.624 0.000 1.027 242 T CA -0.613 60.616 62.100 -1.453 0.000 0.913 242 T CB -0.115 67.586 68.868 -1.945 0.000 1.046 242 T HN 0.231 nan 8.240 nan 0.000 0.553 243 Q N 1.403 120.993 119.800 -0.350 0.000 2.392 243 Q HA 0.607 4.947 4.340 0.000 0.000 0.262 243 Q C 0.538 176.509 176.000 -0.048 0.000 1.003 243 Q CA -0.546 55.159 55.803 -0.162 0.000 0.888 243 Q CB 0.608 29.271 28.738 -0.125 0.000 1.260 243 Q HN 0.329 nan 8.270 nan 0.000 0.435 244 A N 0.000 122.818 122.820 -0.003 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.064 52.037 0.045 0.000 0.836 244 A CB 0.000 19.019 19.000 0.032 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486