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 1v9s_1_C DATA FIRST_RESID 2 DATA SEQUENCE RITLVDHPLV QHKLAHLRDK RTGPKDFREL AEEVAXLXAY EAXRDLELEE DATA SEQUENCE TTVETPIAPA RVKVLSGKKL ALVAILRAGL VXVEGILKLV PHARVGHIGL DATA SEQUENCE YRDPESLNPV QYYIKLPPDI AERRAFLLDP XLATGGSASL ALSLLKERGA DATA SEQUENCE TGVKLXAILA APEGLERIAK DHPDTEVVVA AIDERLNDHG YIVPGLGDAG DATA SEQUENCE DRIYGTK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.303 30.300 0.006 0.000 0.687 3 I N 1.931 122.513 120.570 0.019 0.000 2.478 3 I HA 0.341 4.511 4.170 0.000 0.000 0.287 3 I C -0.469 175.665 176.117 0.029 0.000 1.042 3 I CA -0.674 60.640 61.300 0.024 0.000 1.067 3 I CB 2.667 40.682 38.000 0.024 0.000 1.233 3 I HN 0.448 nan 8.210 nan 0.000 0.431 4 T N 7.085 121.660 114.554 0.036 0.000 2.758 4 T HA 0.505 4.855 4.350 0.000 0.000 0.285 4 T C -0.111 174.617 174.700 0.046 0.000 0.981 4 T CA -0.424 61.702 62.100 0.043 0.000 0.965 4 T CB 0.892 69.793 68.868 0.054 0.000 0.927 4 T HN 0.284 nan 8.240 nan 0.000 0.448 5 L N 3.917 125.166 121.223 0.044 0.000 2.272 5 L HA 0.350 4.690 4.340 0.000 0.000 0.284 5 L C 0.085 176.986 176.870 0.052 0.000 1.045 5 L CA -0.960 53.906 54.840 0.044 0.000 0.842 5 L CB 0.823 42.904 42.059 0.036 0.000 1.224 5 L HN 0.389 nan 8.230 nan 0.000 0.430 6 V N 2.268 122.218 119.914 0.059 0.000 2.452 6 V HA -0.104 4.016 4.120 0.000 0.000 0.286 6 V C 0.248 176.387 176.094 0.074 0.000 0.995 6 V CA 0.364 62.707 62.300 0.073 0.000 1.116 6 V CB 0.508 32.373 31.823 0.070 0.000 0.954 6 V HN 0.663 nan 8.190 nan 0.000 0.473 7 D N 4.526 124.973 120.400 0.079 0.000 2.454 7 D HA 0.357 4.997 4.640 0.000 0.000 0.225 7 D C -0.558 175.799 176.300 0.094 0.000 1.081 7 D CA -0.189 53.851 54.000 0.067 0.000 0.864 7 D CB 0.286 41.109 40.800 0.039 0.000 1.040 7 D HN 0.621 nan 8.370 nan 0.000 0.517 8 H N 4.423 123.492 119.070 -0.002 0.000 3.087 8 H HA 0.212 4.768 4.556 0.000 0.000 0.348 8 H C -2.273 173.050 175.328 -0.008 0.000 1.092 8 H CA -1.464 54.572 56.048 -0.020 0.000 1.285 8 H CB 2.371 32.108 29.762 -0.041 0.000 1.875 8 H HN 0.192 nan 8.280 nan 0.000 0.512 9 P HA -0.144 nan 4.420 nan 0.000 0.216 9 P C 1.629 179.047 177.300 0.197 0.000 1.150 9 P CA 0.889 64.026 63.100 0.062 0.000 0.843 9 P CB 0.693 32.358 31.700 -0.058 0.000 0.787 10 L N -0.953 120.499 121.223 0.382 0.000 2.083 10 L HA -0.112 4.228 4.340 0.000 0.000 0.209 10 L C 2.754 179.704 176.870 0.134 0.000 1.083 10 L CA 1.080 56.027 54.840 0.178 0.000 0.752 10 L CB -0.793 41.283 42.059 0.028 0.000 0.899 10 L HN -0.144 nan 8.230 nan 0.000 0.433 11 V N -0.606 119.384 119.914 0.126 0.000 2.379 11 V HA -0.257 3.863 4.120 0.000 0.000 0.245 11 V C 2.424 178.568 176.094 0.083 0.000 1.044 11 V CA 1.508 63.848 62.300 0.067 0.000 1.036 11 V CB -0.450 31.407 31.823 0.058 0.000 0.664 11 V HN 0.482 nan 8.190 nan 0.000 0.453 12 Q N -0.529 119.337 119.800 0.110 0.000 2.050 12 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 12 Q C 2.245 178.310 176.000 0.108 0.000 0.980 12 Q CA 2.249 58.106 55.803 0.089 0.000 0.840 12 Q CB -0.358 28.430 28.738 0.083 0.000 0.898 12 Q HN 0.802 nan 8.270 nan 0.000 0.424 13 H N 1.095 120.200 119.070 0.059 0.000 2.290 13 H HA -0.097 4.459 4.556 0.000 0.000 0.298 13 H C 1.818 177.231 175.328 0.140 0.000 1.087 13 H CA 1.965 58.070 56.048 0.096 0.000 1.291 13 H CB 0.215 30.021 29.762 0.074 0.000 1.369 13 H HN 0.022 nan 8.280 nan 0.000 0.492 14 K N -0.396 120.076 120.400 0.119 0.000 2.097 14 K HA -0.101 4.219 4.320 0.000 0.000 0.205 14 K C 2.147 178.727 176.600 -0.034 0.000 1.050 14 K CA 1.064 57.360 56.287 0.014 0.000 0.938 14 K CB -0.172 32.335 32.500 0.011 0.000 0.718 14 K HN 0.199 nan 8.250 nan 0.000 0.442 15 L N 1.372 122.581 121.223 -0.022 0.000 2.083 15 L HA -0.135 4.205 4.340 0.000 0.000 0.209 15 L C 2.187 179.022 176.870 -0.058 0.000 1.083 15 L CA 1.745 56.558 54.840 -0.045 0.000 0.752 15 L CB -0.773 41.278 42.059 -0.013 0.000 0.899 15 L HN 0.124 nan 8.230 nan 0.000 0.433 16 A N -1.373 121.409 122.820 -0.064 0.000 1.883 16 A HA -0.255 4.065 4.320 0.000 0.000 0.217 16 A C 2.242 179.704 177.584 -0.204 0.000 1.186 16 A CA 1.853 53.812 52.037 -0.131 0.000 0.624 16 A CB -0.986 17.911 19.000 -0.171 0.000 0.822 16 A HN 0.692 nan 8.150 nan 0.000 0.444 17 H N -0.815 118.136 119.070 -0.198 0.000 2.462 17 H HA 0.053 4.609 4.556 0.000 0.000 0.292 17 H C 2.013 177.264 175.328 -0.127 0.000 1.049 17 H CA 1.322 57.272 56.048 -0.164 0.000 1.334 17 H CB -0.052 29.589 29.762 -0.201 0.000 1.404 17 H HN 0.395 nan 8.280 nan 0.000 0.544 18 L N 0.214 121.382 121.223 -0.092 0.000 2.109 18 L HA -0.128 4.212 4.340 0.000 0.000 0.207 18 L C 2.722 179.593 176.870 0.003 0.000 1.086 18 L CA 0.833 55.528 54.840 -0.242 0.000 0.760 18 L CB -0.138 41.659 42.059 -0.436 0.000 0.910 18 L HN 0.149 nan 8.230 nan 0.000 0.437 19 R N -0.353 120.143 120.500 -0.007 0.000 2.066 19 R HA -0.109 4.232 4.340 0.000 0.000 0.232 19 R C 0.687 177.010 176.300 0.037 0.000 1.131 19 R CA 0.487 56.608 56.100 0.035 0.000 0.955 19 R CB -0.434 29.862 30.300 -0.006 0.000 0.851 19 R HN 0.194 nan 8.270 nan 0.000 0.432 20 D N 2.071 122.462 120.400 -0.016 0.000 2.570 20 D HA -0.104 4.536 4.640 0.000 0.000 0.243 20 D C 0.745 177.065 176.300 0.033 0.000 1.171 20 D CA 0.466 54.450 54.000 -0.026 0.000 0.879 20 D CB 0.734 41.478 40.800 -0.093 0.000 1.143 20 D HN 0.247 nan 8.370 nan 0.000 0.511 21 K N 3.457 123.869 120.400 0.021 0.000 2.442 21 K HA -0.113 4.207 4.320 0.000 0.000 0.198 21 K C 1.270 177.885 176.600 0.025 0.000 1.044 21 K CA 0.760 57.063 56.287 0.025 0.000 0.948 21 K CB 0.124 32.624 32.500 -0.000 0.000 0.762 21 K HN 0.280 nan 8.250 nan 0.000 0.472 22 R N 0.816 121.330 120.500 0.023 0.000 2.299 22 R HA 0.052 4.392 4.340 0.000 0.000 0.197 22 R C -0.010 176.320 176.300 0.051 0.000 0.971 22 R CA 0.403 56.518 56.100 0.025 0.000 1.030 22 R CB 0.129 30.438 30.300 0.015 0.000 0.932 22 R HN 0.095 nan 8.270 nan 0.000 0.477 23 T N 1.341 115.947 114.554 0.086 0.000 2.769 23 T HA 0.196 4.546 4.350 0.000 0.000 0.293 23 T C 0.617 175.398 174.700 0.135 0.000 0.931 23 T CA -0.225 61.954 62.100 0.130 0.000 1.139 23 T CB 1.309 70.288 68.868 0.185 0.000 0.881 23 T HN 0.262 nan 8.240 nan 0.000 0.532 24 G N 4.221 113.078 108.800 0.095 0.000 2.634 24 G HA2 0.281 4.241 3.960 0.000 0.000 0.255 24 G HA3 0.281 4.241 3.960 0.000 0.000 0.255 24 G C -1.428 173.525 174.900 0.088 0.000 1.205 24 G CA -1.427 43.711 45.100 0.064 0.000 0.884 24 G HN 0.362 nan 8.290 nan 0.000 0.549 25 P HA -0.141 nan 4.420 nan 0.000 0.216 25 P C 1.817 179.159 177.300 0.069 0.000 1.153 25 P CA 1.559 64.671 63.100 0.021 0.000 0.858 25 P CB 0.183 31.879 31.700 -0.007 0.000 0.789 26 K N -0.369 120.067 120.400 0.059 0.000 2.002 26 K HA -0.178 4.142 4.320 0.000 0.000 0.209 26 K C 1.743 178.380 176.600 0.063 0.000 1.048 26 K CA 1.840 58.160 56.287 0.054 0.000 0.930 26 K CB -0.542 31.982 32.500 0.040 0.000 0.714 26 K HN -0.025 nan 8.250 nan 0.000 0.438 27 D N -0.083 120.360 120.400 0.071 0.000 2.144 27 D HA -0.152 4.488 4.640 0.000 0.000 0.200 27 D C 1.735 178.077 176.300 0.071 0.000 0.978 27 D CA 0.834 54.867 54.000 0.056 0.000 0.833 27 D CB -0.202 40.631 40.800 0.056 0.000 0.961 27 D HN 0.174 nan 8.370 nan 0.000 0.470 28 F N 1.829 121.766 119.950 -0.021 0.000 2.095 28 F HA -0.154 4.373 4.527 0.000 0.000 0.298 28 F C 2.507 178.275 175.800 -0.053 0.000 1.104 28 F CA 1.409 59.390 58.000 -0.031 0.000 1.232 28 F CB -0.047 38.929 39.000 -0.040 0.000 0.987 28 F HN -0.219 nan 8.300 nan 0.000 0.475 29 R N 0.301 120.927 120.500 0.209 0.000 2.073 29 R HA -0.178 4.162 4.340 0.000 0.000 0.234 29 R C 2.216 178.521 176.300 0.008 0.000 1.134 29 R CA 2.054 58.202 56.100 0.081 0.000 0.952 29 R CB -0.329 29.982 30.300 0.018 0.000 0.850 29 R HN 0.377 nan 8.270 nan 0.000 0.433 30 E N 0.232 120.433 120.200 0.002 0.000 2.051 30 E HA -0.202 4.148 4.350 0.000 0.000 0.192 30 E C 2.090 178.655 176.600 -0.058 0.000 0.991 30 E CA 1.407 57.794 56.400 -0.022 0.000 0.799 30 E CB -0.098 29.592 29.700 -0.015 0.000 0.748 30 E HN 0.317 nan 8.360 nan 0.000 0.449 31 L N 0.580 121.745 121.223 -0.097 0.000 2.042 31 L HA -0.242 4.098 4.340 0.000 0.000 0.210 31 L C 2.566 179.339 176.870 -0.163 0.000 1.076 31 L CA 1.198 55.951 54.840 -0.145 0.000 0.749 31 L CB -0.463 41.465 42.059 -0.218 0.000 0.893 31 L HN 0.170 nan 8.230 nan 0.000 0.432 32 A N -0.407 122.294 122.820 -0.198 0.000 1.933 32 A HA -0.217 4.103 4.320 0.000 0.000 0.218 32 A C 2.171 179.713 177.584 -0.070 0.000 1.175 32 A CA 1.662 53.610 52.037 -0.148 0.000 0.628 32 A CB -0.412 18.528 19.000 -0.100 0.000 0.814 32 A HN 0.477 nan 8.150 nan 0.000 0.444 33 E N -0.390 119.780 120.200 -0.050 0.000 2.072 33 E HA -0.199 4.151 4.350 0.000 0.000 0.191 33 E C 2.008 178.583 176.600 -0.041 0.000 0.985 33 E CA 1.341 57.723 56.400 -0.031 0.000 0.801 33 E CB -0.172 29.517 29.700 -0.019 0.000 0.750 33 E HN 0.751 nan 8.360 nan 0.000 0.452 34 E N 0.418 120.586 120.200 -0.053 0.000 2.051 34 E HA -0.153 4.197 4.350 0.000 0.000 0.192 34 E C 2.204 178.766 176.600 -0.064 0.000 0.991 34 E CA 1.043 57.408 56.400 -0.058 0.000 0.799 34 E CB 0.047 29.711 29.700 -0.060 0.000 0.748 34 E HN 0.016 nan 8.360 nan 0.000 0.449 35 V N 1.661 121.536 119.914 -0.066 0.000 2.343 35 V HA -0.206 3.914 4.120 0.000 0.000 0.247 35 V C 1.389 177.459 176.094 -0.042 0.000 1.051 35 V CA 1.183 63.449 62.300 -0.057 0.000 1.036 35 V CB -0.725 31.060 31.823 -0.063 0.000 0.654 35 V HN 0.292 nan 8.190 nan 0.000 0.451 41 Y N 1.861 122.132 120.300 -0.049 0.000 2.081 41 Y HA -0.210 4.340 4.550 0.000 0.000 0.280 41 Y C 2.328 178.231 175.900 0.005 0.000 1.163 41 Y CA 2.731 60.814 58.100 -0.028 0.000 1.135 41 Y CB 0.137 38.578 38.460 -0.032 0.000 0.970 41 Y HN 0.342 nan 8.280 nan 0.000 0.498 42 E N 0.788 121.141 120.200 0.256 0.000 2.047 42 E HA -0.050 4.300 4.350 0.000 0.000 0.191 42 E C 1.363 178.023 176.600 0.100 0.000 0.987 42 E CA 0.807 57.313 56.400 0.176 0.000 0.799 42 E CB -0.920 28.881 29.700 0.168 0.000 0.752 42 E HN 0.441 nan 8.360 nan 0.000 0.449 46 D N 1.468 121.875 120.400 0.011 0.000 2.264 46 D HA -0.001 4.639 4.640 0.000 0.000 0.208 46 D C 0.348 176.665 176.300 0.028 0.000 0.966 46 D CA 0.808 54.825 54.000 0.028 0.000 0.864 46 D CB 0.124 40.956 40.800 0.054 0.000 0.933 46 D HN 0.137 nan 8.370 nan 0.000 0.499 47 L N 1.777 123.021 121.223 0.034 0.000 2.628 47 L HA -0.024 4.316 4.340 0.000 0.000 0.274 47 L C 0.914 177.790 176.870 0.009 0.000 1.209 47 L CA 0.130 54.989 54.840 0.032 0.000 0.930 47 L CB -0.026 42.046 42.059 0.021 0.000 1.183 47 L HN 0.071 nan 8.230 nan 0.000 0.492 48 E N 4.130 124.338 120.200 0.012 0.000 2.384 48 E HA 0.318 4.668 4.350 0.000 0.000 0.266 48 E C -0.903 175.697 176.600 -0.001 0.000 1.012 48 E CA -0.366 56.036 56.400 0.003 0.000 0.901 48 E CB 0.783 30.485 29.700 0.004 0.000 0.967 48 E HN 0.435 nan 8.360 nan 0.000 0.435 49 L N 3.161 124.381 121.223 -0.005 0.000 2.303 49 L HA 0.497 4.837 4.340 0.000 0.000 0.266 49 L C -0.282 176.584 176.870 -0.006 0.000 1.011 49 L CA -0.783 54.052 54.840 -0.007 0.000 0.818 49 L CB 1.826 43.879 42.059 -0.010 0.000 1.326 49 L HN 0.674 nan 8.230 nan 0.000 0.435 50 E N -0.167 120.028 120.200 -0.008 0.000 2.367 50 E HA 0.425 4.775 4.350 0.000 0.000 0.273 50 E C -1.429 175.167 176.600 -0.007 0.000 0.903 50 E CA -0.915 55.481 56.400 -0.007 0.000 0.764 50 E CB 2.444 32.139 29.700 -0.007 0.000 1.252 50 E HN 0.461 nan 8.360 nan 0.000 0.446 51 E N 0.838 121.034 120.200 -0.006 0.000 2.301 51 E HA 0.344 4.694 4.350 0.000 0.000 0.275 51 E C -1.019 175.577 176.600 -0.006 0.000 1.030 51 E CA -0.067 56.330 56.400 -0.006 0.000 0.852 51 E CB 1.663 31.361 29.700 -0.004 0.000 1.060 51 E HN 0.522 nan 8.360 nan 0.000 0.401 52 T N 1.111 115.661 114.554 -0.006 0.000 2.661 52 T HA 0.416 4.766 4.350 0.000 0.000 0.305 52 T C -1.452 173.245 174.700 -0.006 0.000 1.441 52 T CA -0.250 61.846 62.100 -0.007 0.000 0.999 52 T CB 1.301 70.163 68.868 -0.009 0.000 1.650 52 T HN 0.612 nan 8.240 nan 0.000 0.489 53 T N -0.844 113.706 114.554 -0.006 0.000 2.906 53 T HA 0.848 5.198 4.350 0.000 0.000 0.295 53 T C -0.504 174.193 174.700 -0.005 0.000 1.075 53 T CA -0.209 61.888 62.100 -0.005 0.000 1.005 53 T CB 1.169 70.035 68.868 -0.004 0.000 1.136 53 T HN 1.427 nan 8.240 nan 0.000 0.498 54 V N -1.705 118.206 119.914 -0.004 0.000 3.206 54 V HA 0.757 4.877 4.120 0.000 0.000 0.305 54 V C -1.476 174.616 176.094 -0.003 0.000 1.257 54 V CA -1.292 61.005 62.300 -0.004 0.000 1.057 54 V CB 1.919 33.739 31.823 -0.005 0.000 1.075 54 V HN 1.069 nan 8.190 nan 0.000 0.443 55 E N 1.949 122.147 120.200 -0.002 0.000 2.133 55 E HA 0.535 4.885 4.350 0.000 0.000 0.274 55 E C -0.221 176.379 176.600 -0.001 0.000 0.930 55 E CA -0.389 56.010 56.400 -0.001 0.000 0.770 55 E CB 1.866 31.565 29.700 -0.001 0.000 1.104 55 E HN 1.003 nan 8.360 nan 0.000 0.403 56 T N -0.369 114.185 114.554 -0.000 0.000 2.881 56 T HA 0.263 4.613 4.350 0.000 0.000 0.278 56 T C -1.797 172.903 174.700 0.001 0.000 0.982 56 T CA -1.850 60.250 62.100 0.001 0.000 0.989 56 T CB 1.176 70.044 68.868 0.001 0.000 1.058 56 T HN 0.057 nan 8.240 nan 0.000 0.529 57 P HA 0.054 nan 4.420 nan 0.000 0.225 57 P C 0.977 178.278 177.300 0.001 0.000 1.148 57 P CA 0.504 63.605 63.100 0.001 0.000 0.779 57 P CB 0.028 31.729 31.700 0.002 0.000 0.780 58 I N -2.409 118.162 120.570 0.001 0.000 2.947 58 I HA 0.307 4.477 4.170 0.000 0.000 0.263 58 I C 1.118 177.236 176.117 0.001 0.000 1.130 58 I CA 0.243 61.544 61.300 0.001 0.000 1.448 58 I CB -0.978 37.023 38.000 0.001 0.000 1.222 58 I HN -0.178 nan 8.210 nan 0.000 0.453 59 A N 0.291 123.111 122.820 0.001 0.000 2.540 59 A HA 0.651 4.971 4.320 0.000 0.000 0.291 59 A C -2.836 174.748 177.584 0.000 0.000 1.083 59 A CA -0.711 51.327 52.037 0.000 0.000 0.650 59 A CB 0.231 19.232 19.000 0.000 0.000 1.292 59 A HN -0.136 nan 8.150 nan 0.000 0.435 60 P HA 0.495 nan 4.420 nan 0.000 0.271 60 P C -0.700 176.600 177.300 -0.001 0.000 1.218 60 P CA 0.323 63.423 63.100 -0.001 0.000 0.780 60 P CB 1.120 32.820 31.700 -0.001 0.000 0.901 61 A N 2.659 125.478 122.820 -0.001 0.000 2.408 61 A HA 0.487 4.807 4.320 0.000 0.000 0.295 61 A C -0.546 177.037 177.584 -0.002 0.000 1.040 61 A CA -0.757 51.280 52.037 -0.001 0.000 0.707 61 A CB 1.236 20.236 19.000 -0.000 0.000 1.235 61 A HN 0.406 nan 8.150 nan 0.000 0.418 62 R N 0.932 121.431 120.500 -0.001 0.000 2.298 62 R HA 0.498 4.838 4.340 0.000 0.000 0.310 62 R C 0.074 176.373 176.300 -0.002 0.000 1.068 62 R CA -0.062 56.036 56.100 -0.002 0.000 0.957 62 R CB 1.022 31.321 30.300 -0.002 0.000 1.003 62 R HN 0.786 nan 8.270 nan 0.000 0.454 63 V N -0.886 119.026 119.914 -0.003 0.000 3.105 63 V HA 0.632 4.752 4.120 0.000 0.000 0.311 63 V C -0.989 175.102 176.094 -0.005 0.000 1.287 63 V CA -1.167 61.131 62.300 -0.004 0.000 1.066 63 V CB 2.447 34.267 31.823 -0.005 0.000 1.105 63 V HN 0.613 nan 8.190 nan 0.000 0.462 64 K N 0.585 120.981 120.400 -0.006 0.000 2.427 64 K HA 0.819 5.139 4.320 0.000 0.000 0.252 64 K C -1.218 175.376 176.600 -0.011 0.000 0.931 64 K CA -0.620 55.662 56.287 -0.008 0.000 0.793 64 K CB 2.399 34.895 32.500 -0.008 0.000 1.211 64 K HN 1.060 nan 8.250 nan 0.000 0.426 65 V N -0.552 119.354 119.914 -0.013 0.000 3.141 65 V HA 0.549 4.669 4.120 0.000 0.000 0.312 65 V C -0.442 175.642 176.094 -0.016 0.000 1.157 65 V CA -1.370 60.920 62.300 -0.016 0.000 1.041 65 V CB 1.313 33.124 31.823 -0.021 0.000 1.071 65 V HN 0.638 nan 8.190 nan 0.000 0.441 66 L N 3.040 124.252 121.223 -0.017 0.000 2.453 66 L HA 0.423 4.763 4.340 0.000 0.000 0.272 66 L C 0.919 177.782 176.870 -0.011 0.000 1.182 66 L CA 0.403 55.236 54.840 -0.012 0.000 0.858 66 L CB 1.128 43.181 42.059 -0.011 0.000 1.120 66 L HN 1.036 nan 8.230 nan 0.000 0.474 67 S N 1.482 117.179 115.700 -0.005 0.000 2.654 67 S HA 0.845 5.315 4.470 0.000 0.000 0.283 67 S C 0.310 174.909 174.600 -0.001 0.000 1.180 67 S CA -0.106 58.091 58.200 -0.005 0.000 1.021 67 S CB 1.776 64.974 63.200 -0.004 0.000 1.018 67 S HN 1.166 nan 8.310 nan 0.000 0.532 68 G N 1.492 110.290 108.800 -0.003 0.000 2.693 68 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 68 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 68 G C -0.697 174.204 174.900 0.002 0.000 1.354 68 G CA -0.363 44.737 45.100 0.001 0.000 0.873 68 G HN 0.922 nan 8.290 nan 0.000 0.562 69 K N 0.339 120.743 120.400 0.007 0.000 2.138 69 K HA 0.416 4.736 4.320 0.000 0.000 0.251 69 K C 0.494 177.106 176.600 0.020 0.000 1.015 69 K CA -0.481 55.812 56.287 0.010 0.000 0.917 69 K CB 0.394 32.902 32.500 0.013 0.000 1.021 69 K HN 0.447 nan 8.250 nan 0.000 0.485 70 K N 1.452 121.867 120.400 0.024 0.000 2.414 70 K HA 0.007 4.327 4.320 0.000 0.000 0.272 70 K C -0.215 176.418 176.600 0.055 0.000 0.993 70 K CA -0.123 56.187 56.287 0.039 0.000 0.964 70 K CB -0.024 32.507 32.500 0.052 0.000 0.925 70 K HN 0.341 nan 8.250 nan 0.000 0.487 71 L N -0.051 121.214 121.223 0.071 0.000 2.452 71 L HA 0.537 4.877 4.340 0.000 0.000 0.267 71 L C -0.062 176.873 176.870 0.108 0.000 1.188 71 L CA -0.281 54.632 54.840 0.120 0.000 0.821 71 L CB 0.646 42.805 42.059 0.167 0.000 1.102 71 L HN 0.526 nan 8.230 nan 0.000 0.470 72 A N 3.927 126.837 122.820 0.150 0.000 2.304 72 A HA 0.757 5.077 4.320 0.000 0.000 0.323 72 A C -0.550 177.126 177.584 0.154 0.000 1.195 72 A CA -0.606 51.496 52.037 0.110 0.000 0.826 72 A CB 0.505 19.547 19.000 0.070 0.000 1.184 72 A HN 0.778 nan 8.150 nan 0.000 0.496 73 L N 3.282 124.545 121.223 0.067 0.000 2.298 73 L HA 0.470 4.810 4.340 0.000 0.000 0.284 73 L C -0.921 175.941 176.870 -0.013 0.000 1.013 73 L CA -0.731 54.137 54.840 0.047 0.000 0.824 73 L CB 1.657 43.706 42.059 -0.018 0.000 1.221 73 L HN 0.418 nan 8.230 nan 0.000 0.418 74 V N 2.997 122.915 119.914 0.006 0.000 2.357 74 V HA 0.596 4.716 4.120 0.000 0.000 0.284 74 V C 0.363 176.432 176.094 -0.042 0.000 1.018 74 V CA -0.504 61.768 62.300 -0.046 0.000 0.841 74 V CB 1.529 33.342 31.823 -0.018 0.000 0.991 74 V HN 0.830 nan 8.190 nan 0.000 0.437 75 A N 6.022 128.781 122.820 -0.101 0.000 2.303 75 A HA 0.832 5.152 4.320 0.000 0.000 0.317 75 A C -0.416 177.184 177.584 0.027 0.000 1.149 75 A CA -0.558 51.463 52.037 -0.026 0.000 0.822 75 A CB 0.576 19.561 19.000 -0.025 0.000 1.131 75 A HN 0.788 nan 8.150 nan 0.000 0.493 76 I N 3.211 123.814 120.570 0.055 0.000 2.307 76 I HA 0.160 4.330 4.170 0.000 0.000 0.289 76 I C -0.335 175.847 176.117 0.109 0.000 1.021 76 I CA -0.182 61.158 61.300 0.066 0.000 1.224 76 I CB 0.809 38.844 38.000 0.058 0.000 1.376 76 I HN 0.530 nan 8.210 nan 0.000 0.470 77 L N 6.672 127.967 121.223 0.121 0.000 2.483 77 L HA 0.176 4.516 4.340 0.000 0.000 0.276 77 L C 1.433 178.433 176.870 0.218 0.000 1.213 77 L CA 0.068 55.014 54.840 0.177 0.000 0.843 77 L CB 0.332 42.495 42.059 0.173 0.000 1.107 77 L HN 0.663 nan 8.230 nan 0.000 0.487 78 R N 2.023 122.663 120.500 0.233 0.000 2.087 78 R HA 0.046 4.386 4.340 0.000 0.000 0.216 78 R C 2.213 178.682 176.300 0.282 0.000 1.114 78 R CA 0.945 57.195 56.100 0.250 0.000 1.002 78 R CB -0.306 30.156 30.300 0.270 0.000 0.903 78 R HN 0.853 nan 8.270 nan 0.000 0.445 79 A N 1.261 124.222 122.820 0.235 0.000 2.009 79 A HA -0.193 4.128 4.320 0.000 0.000 0.222 79 A C 2.281 179.956 177.584 0.152 0.000 1.175 79 A CA 2.012 54.158 52.037 0.180 0.000 0.651 79 A CB -1.301 17.785 19.000 0.144 0.000 0.815 79 A HN 0.500 nan 8.150 nan 0.000 0.459 80 G N -0.460 108.425 108.800 0.143 0.000 2.448 80 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 80 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 80 G C 1.474 176.441 174.900 0.112 0.000 1.127 80 G CA 0.905 46.069 45.100 0.108 0.000 0.766 80 G HN 0.482 nan 8.290 nan 0.000 0.552 81 L N -0.024 121.298 121.223 0.166 0.000 2.013 81 L HA -0.056 4.284 4.340 0.000 0.000 0.212 81 L C 2.092 179.049 176.870 0.145 0.000 1.073 81 L CA 0.232 55.182 54.840 0.182 0.000 0.753 81 L CB -0.786 41.432 42.059 0.265 0.000 0.890 81 L HN 0.163 nan 8.230 nan 0.000 0.432 85 E N 1.363 121.580 120.200 0.029 0.000 2.077 85 E HA -0.119 4.231 4.350 0.000 0.000 0.193 85 E C 2.101 178.703 176.600 0.004 0.000 0.989 85 E CA 1.795 58.210 56.400 0.025 0.000 0.800 85 E CB -0.474 29.255 29.700 0.047 0.000 0.746 85 E HN 0.647 nan 8.360 nan 0.000 0.452 86 G N 1.481 110.281 108.800 -0.001 0.000 2.433 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 86 G C 1.764 176.647 174.900 -0.028 0.000 1.186 86 G CA 0.794 45.885 45.100 -0.015 0.000 0.779 86 G HN 0.215 nan 8.290 nan 0.000 0.543 87 I N 0.588 121.136 120.570 -0.038 0.000 2.335 87 I HA -0.135 4.036 4.170 0.000 0.000 0.251 87 I C 2.634 178.713 176.117 -0.063 0.000 1.129 87 I CA 0.532 61.794 61.300 -0.064 0.000 1.402 87 I CB -0.225 37.718 38.000 -0.095 0.000 1.069 87 I HN 0.127 nan 8.210 nan 0.000 0.424 88 L N 0.637 121.832 121.223 -0.046 0.000 2.191 88 L HA -0.207 4.134 4.340 0.000 0.000 0.212 88 L C 2.396 179.240 176.870 -0.042 0.000 1.103 88 L CA 1.339 56.153 54.840 -0.044 0.000 0.769 88 L CB -0.502 41.539 42.059 -0.030 0.000 0.908 88 L HN 0.220 nan 8.230 nan 0.000 0.438 89 K N -0.146 120.234 120.400 -0.034 0.000 2.360 89 K HA -0.120 4.200 4.320 0.000 0.000 0.201 89 K C 1.808 178.392 176.600 -0.027 0.000 1.046 89 K CA 0.908 57.178 56.287 -0.029 0.000 0.945 89 K CB 0.055 32.541 32.500 -0.022 0.000 0.750 89 K HN 0.372 nan 8.250 nan 0.000 0.464 90 L N -0.217 120.986 121.223 -0.033 0.000 2.388 90 L HA 0.044 4.385 4.340 0.000 0.000 0.209 90 L C 0.737 177.590 176.870 -0.029 0.000 1.061 90 L CA 0.086 54.910 54.840 -0.028 0.000 0.834 90 L CB 0.724 42.763 42.059 -0.034 0.000 1.029 90 L HN -0.082 nan 8.230 nan 0.000 0.473 91 V N -3.360 116.529 119.914 -0.043 0.000 2.320 91 V HA 0.328 4.448 4.120 0.000 0.000 0.257 91 V C -1.904 174.172 176.094 -0.029 0.000 0.996 91 V CA -1.224 61.061 62.300 -0.026 0.000 0.928 91 V CB 0.352 32.139 31.823 -0.060 0.000 1.169 91 V HN -0.044 nan 8.190 nan 0.000 0.475 92 P HA -0.119 nan 4.420 nan 0.000 0.228 92 P C 0.823 177.998 177.300 -0.209 0.000 1.151 92 P CA 1.283 64.302 63.100 -0.137 0.000 0.770 92 P CB 0.074 31.666 31.700 -0.180 0.000 0.786 93 H N -0.584 118.478 119.070 -0.012 0.000 2.539 93 H HA 0.341 4.897 4.556 0.000 0.000 0.269 93 H C 0.890 176.215 175.328 -0.005 0.000 0.980 93 H CA -0.166 55.879 56.048 -0.005 0.000 1.152 93 H CB 0.134 29.893 29.762 -0.005 0.000 1.407 93 H HN 0.109 nan 8.280 nan 0.000 0.564 94 A N 1.931 124.787 122.820 0.060 0.000 2.462 94 A HA 0.227 4.547 4.320 0.000 0.000 0.243 94 A C 0.455 178.059 177.584 0.032 0.000 1.076 94 A CA -0.347 51.712 52.037 0.037 0.000 0.773 94 A CB 0.481 19.477 19.000 -0.008 0.000 1.010 94 A HN 0.131 nan 8.150 nan 0.000 0.493 95 R N 1.048 121.571 120.500 0.039 0.000 2.357 95 R HA 0.454 4.794 4.340 0.000 0.000 0.296 95 R C -0.768 175.542 176.300 0.017 0.000 1.052 95 R CA -0.645 55.477 56.100 0.036 0.000 0.988 95 R CB 0.701 31.026 30.300 0.042 0.000 1.025 95 R HN 0.384 nan 8.270 nan 0.000 0.469 96 V N 1.965 121.886 119.914 0.011 0.000 2.398 96 V HA 0.605 4.725 4.120 0.000 0.000 0.286 96 V C 0.784 176.834 176.094 -0.073 0.000 1.026 96 V CA -0.762 61.506 62.300 -0.053 0.000 0.868 96 V CB 1.784 33.574 31.823 -0.056 0.000 0.982 96 V HN 0.872 nan 8.190 nan 0.000 0.443 97 G N 2.442 111.150 108.800 -0.152 0.000 2.489 97 G HA2 0.725 4.685 3.960 0.000 0.000 0.327 97 G HA3 0.725 4.685 3.960 0.000 0.000 0.327 97 G C -1.443 173.291 174.900 -0.277 0.000 1.189 97 G CA -0.496 44.557 45.100 -0.079 0.000 0.962 97 G HN 0.757 nan 8.290 nan 0.000 0.486 98 H N -0.857 118.282 119.070 0.114 0.000 2.759 98 H HA 0.482 5.038 4.556 0.000 0.000 0.354 98 H C -0.638 174.781 175.328 0.151 0.000 1.074 98 H CA -0.462 55.660 56.048 0.125 0.000 1.226 98 H CB 2.185 32.021 29.762 0.123 0.000 1.648 98 H HN 0.307 nan 8.280 nan 0.000 0.529 99 I N 2.330 122.997 120.570 0.163 0.000 2.439 99 I HA 0.335 4.505 4.170 0.000 0.000 0.283 99 I C 0.392 176.482 176.117 -0.044 0.000 1.023 99 I CA -0.706 60.630 61.300 0.059 0.000 1.100 99 I CB 1.846 39.848 38.000 0.003 0.000 1.238 99 I HN 0.766 nan 8.210 nan 0.000 0.445 100 G N 7.966 116.630 108.800 -0.227 0.000 2.365 100 G HA2 0.615 4.575 3.960 0.000 0.000 0.293 100 G HA3 0.615 4.575 3.960 0.000 0.000 0.293 100 G C -0.657 173.852 174.900 -0.652 0.000 1.128 100 G CA -0.153 44.434 45.100 -0.855 0.000 0.971 100 G HN 0.456 nan 8.290 nan 0.000 0.422 101 L N 2.584 123.734 121.223 -0.123 0.000 2.455 101 L HA 0.518 4.858 4.340 0.000 0.000 0.264 101 L C -0.986 176.084 176.870 0.334 0.000 0.968 101 L CA -1.249 53.648 54.840 0.096 0.000 0.827 101 L CB 2.386 44.455 42.059 0.017 0.000 1.317 101 L HN 0.738 nan 8.230 nan 0.000 0.407 102 Y N 0.195 120.644 120.300 0.249 0.000 2.553 102 Y HA 0.693 5.243 4.550 0.000 0.000 0.347 102 Y C -0.837 175.116 175.900 0.088 0.000 1.019 102 Y CA -1.386 56.810 58.100 0.159 0.000 1.032 102 Y CB 1.455 39.995 38.460 0.133 0.000 1.284 102 Y HN 0.493 nan 8.280 nan 0.000 0.466 103 R N 2.380 123.031 120.500 0.252 0.000 2.229 103 R HA 0.175 4.515 4.340 0.000 0.000 0.328 103 R C -0.907 175.497 176.300 0.173 0.000 1.009 103 R CA -0.630 55.543 56.100 0.122 0.000 0.864 103 R CB 0.491 30.820 30.300 0.047 0.000 1.085 103 R HN 0.897 nan 8.270 nan 0.000 0.453 104 D N 6.377 126.845 120.400 0.113 0.000 2.451 104 D HA -0.017 4.623 4.640 0.000 0.000 0.254 104 D C -1.613 174.730 176.300 0.071 0.000 1.204 104 D CA -1.667 52.405 54.000 0.120 0.000 0.896 104 D CB 1.209 42.048 40.800 0.065 0.000 1.136 104 D HN 0.366 nan 8.370 nan 0.000 0.499 105 P HA -0.049 nan 4.420 nan 0.000 0.279 105 P C 0.093 177.401 177.300 0.013 0.000 1.451 105 P CA 0.461 63.575 63.100 0.024 0.000 0.783 105 P CB 0.518 32.225 31.700 0.011 0.000 1.490 106 E N 0.432 120.647 120.200 0.026 0.000 3.596 106 E HA -0.022 4.328 4.350 0.000 0.000 0.188 106 E C 1.769 178.385 176.600 0.027 0.000 1.232 106 E CA 0.734 57.149 56.400 0.025 0.000 1.460 106 E CB -0.507 29.208 29.700 0.025 0.000 1.513 106 E HN 0.007 nan 8.360 nan 0.000 0.530 107 S N 0.953 116.667 115.700 0.023 0.000 2.603 107 S HA 0.108 4.578 4.470 0.000 0.000 0.220 107 S C 1.055 175.663 174.600 0.013 0.000 0.967 107 S CA 0.519 58.729 58.200 0.017 0.000 0.920 107 S CB -0.340 62.867 63.200 0.012 0.000 0.773 107 S HN 0.414 nan 8.310 nan 0.000 0.529 108 L N -0.608 120.623 121.223 0.014 0.000 4.555 108 L HA -0.236 4.105 4.340 0.000 0.000 0.431 108 L C -0.256 176.613 176.870 -0.002 0.000 1.136 108 L CA 0.394 55.236 54.840 0.003 0.000 0.972 108 L CB -2.346 39.714 42.059 0.001 0.000 1.999 108 L HN 0.363 nan 8.230 nan 0.000 0.900 109 N N 0.680 119.378 118.700 -0.002 0.000 2.509 109 N HA 0.415 5.155 4.740 0.000 0.000 0.287 109 N C -2.160 173.331 175.510 -0.032 0.000 1.121 109 N CA -1.385 51.657 53.050 -0.013 0.000 0.977 109 N CB 0.982 39.461 38.487 -0.014 0.000 1.167 109 N HN -0.029 nan 8.380 nan 0.000 0.476 110 P HA 0.139 nan 4.420 nan 0.000 0.278 110 P C -1.025 176.184 177.300 -0.152 0.000 1.238 110 P CA -0.259 62.792 63.100 -0.081 0.000 0.794 110 P CB 0.999 32.672 31.700 -0.044 0.000 0.955 111 V N 3.360 123.085 119.914 -0.314 0.000 2.448 111 V HA 0.270 4.390 4.120 0.000 0.000 0.295 111 V C 0.378 176.317 176.094 -0.259 0.000 1.025 111 V CA -0.550 61.514 62.300 -0.393 0.000 0.859 111 V CB 1.339 32.671 31.823 -0.818 0.000 0.988 111 V HN 0.561 nan 8.190 nan 0.000 0.431 112 Q N 3.388 123.127 119.800 -0.101 0.000 2.296 112 Q HA 0.313 4.653 4.340 0.000 0.000 0.257 112 Q C -0.453 175.603 176.000 0.092 0.000 0.942 112 Q CA -0.390 55.393 55.803 -0.032 0.000 0.939 112 Q CB 0.871 29.582 28.738 -0.044 0.000 1.198 112 Q HN 0.917 nan 8.270 nan 0.000 0.429 113 Y N 2.669 123.009 120.300 0.066 0.000 2.626 113 Y HA 0.434 4.984 4.550 0.000 0.000 0.248 113 Y C -1.355 174.682 175.900 0.228 0.000 1.147 113 Y CA -0.785 57.398 58.100 0.137 0.000 1.219 113 Y CB 0.535 39.116 38.460 0.202 0.000 1.279 113 Y HN 0.540 nan 8.280 nan 0.000 0.541 114 Y N 0.734 120.885 120.300 -0.249 0.000 2.598 114 Y HA 0.514 5.064 4.550 0.000 0.000 0.333 114 Y C -2.316 173.490 175.900 -0.157 0.000 1.196 114 Y CA -2.105 55.889 58.100 -0.177 0.000 1.145 114 Y CB 1.233 39.577 38.460 -0.194 0.000 1.349 114 Y HN 0.129 nan 8.280 nan 0.000 0.469 115 I N 5.373 125.612 120.570 -0.553 0.000 2.685 115 I HA 0.530 4.700 4.170 0.000 0.000 0.289 115 I C -2.233 173.648 176.117 -0.394 0.000 1.292 115 I CA -0.455 60.683 61.300 -0.270 0.000 1.050 115 I CB 1.471 39.373 38.000 -0.163 0.000 1.301 115 I HN 0.619 nan 8.210 nan 0.000 0.425 116 K N 7.545 127.898 120.400 -0.078 0.000 2.581 116 K HA 0.678 4.998 4.320 0.000 0.000 0.249 116 K C -2.256 174.390 176.600 0.077 0.000 0.966 116 K CA -0.294 55.992 56.287 -0.001 0.000 0.811 116 K CB 1.488 34.087 32.500 0.165 0.000 1.223 116 K HN 0.586 nan 8.250 nan 0.000 0.438 117 L N 4.360 125.599 121.223 0.027 0.000 2.341 117 L HA 0.681 5.021 4.340 0.000 0.000 0.267 117 L C -1.982 174.904 176.870 0.027 0.000 1.009 117 L CA -2.426 52.429 54.840 0.025 0.000 0.819 117 L CB 1.798 43.857 42.059 -0.001 0.000 1.323 117 L HN 0.530 nan 8.230 nan 0.000 0.425 118 P HA 0.121 nan 4.420 nan 0.000 0.269 118 P C -2.456 174.854 177.300 0.018 0.000 1.209 118 P CA -0.678 62.439 63.100 0.028 0.000 0.776 118 P CB -0.167 31.550 31.700 0.029 0.000 0.876 119 P HA -0.010 nan 4.420 nan 0.000 0.272 119 P C -0.432 176.873 177.300 0.008 0.000 1.223 119 P CA 0.254 63.360 63.100 0.010 0.000 0.784 119 P CB 0.366 32.074 31.700 0.012 0.000 0.923 120 D N 0.558 120.960 120.400 0.003 0.000 2.689 120 D HA -0.199 4.441 4.640 0.000 0.000 0.237 120 D C 1.010 177.310 176.300 0.001 0.000 1.148 120 D CA 0.422 54.422 54.000 0.001 0.000 0.656 120 D CB -1.448 39.354 40.800 0.003 0.000 1.050 120 D HN 0.498 nan 8.370 nan 0.000 0.426 121 I N -0.292 120.276 120.570 -0.002 0.000 2.700 121 I HA -0.237 3.933 4.170 0.000 0.000 0.261 121 I C 2.251 178.361 176.117 -0.011 0.000 1.219 121 I CA 1.489 62.787 61.300 -0.004 0.000 1.463 121 I CB 0.135 38.130 38.000 -0.009 0.000 1.092 121 I HN 0.241 nan 8.210 nan 0.000 0.452 122 A N 0.141 122.953 122.820 -0.013 0.000 2.121 122 A HA -0.154 4.166 4.320 0.000 0.000 0.218 122 A C 1.678 179.254 177.584 -0.014 0.000 1.154 122 A CA 1.279 53.306 52.037 -0.017 0.000 0.679 122 A CB -0.390 18.601 19.000 -0.015 0.000 0.795 122 A HN 0.629 nan 8.150 nan 0.000 0.458 123 E N -0.623 119.573 120.200 -0.007 0.000 2.569 123 E HA 0.191 4.541 4.350 0.000 0.000 0.205 123 E C -0.362 176.240 176.600 0.004 0.000 1.006 123 E CA -0.215 56.183 56.400 -0.003 0.000 0.985 123 E CB 0.471 30.171 29.700 -0.001 0.000 1.060 123 E HN 0.429 nan 8.360 nan 0.000 0.460 124 R N 0.744 121.247 120.500 0.004 0.000 2.750 124 R HA 0.423 4.763 4.340 0.000 0.000 0.281 124 R C -0.428 175.882 176.300 0.017 0.000 0.972 124 R CA -1.125 54.988 56.100 0.022 0.000 0.912 124 R CB 1.708 32.027 30.300 0.033 0.000 1.187 124 R HN -0.124 nan 8.270 nan 0.000 0.464 125 R N 1.146 121.678 120.500 0.053 0.000 2.347 125 R HA 0.338 4.678 4.340 0.000 0.000 0.304 125 R C -0.531 175.803 176.300 0.056 0.000 1.072 125 R CA -0.106 56.015 56.100 0.034 0.000 0.980 125 R CB 1.200 31.590 30.300 0.149 0.000 0.986 125 R HN 0.704 nan 8.270 nan 0.000 0.448 126 A N 3.840 126.554 122.820 -0.176 0.000 2.350 126 A HA 0.777 5.097 4.320 0.000 0.000 0.324 126 A C -1.173 176.139 177.584 -0.453 0.000 1.118 126 A CA -0.579 51.383 52.037 -0.125 0.000 0.783 126 A CB 0.831 19.777 19.000 -0.089 0.000 1.236 126 A HN 0.517 nan 8.150 nan 0.000 0.457 127 F N 1.530 121.466 119.950 -0.025 0.000 2.536 127 F HA 0.497 5.024 4.527 0.000 0.000 0.322 127 F C -0.405 175.379 175.800 -0.027 0.000 1.144 127 F CA -0.760 57.227 58.000 -0.022 0.000 0.924 127 F CB 1.988 40.978 39.000 -0.016 0.000 1.181 127 F HN 0.413 nan 8.300 nan 0.000 0.438 128 L N 5.300 126.574 121.223 0.085 0.000 2.275 128 L HA 0.608 4.948 4.340 0.000 0.000 0.288 128 L C -1.315 175.597 176.870 0.068 0.000 1.046 128 L CA -0.481 54.387 54.840 0.046 0.000 0.805 128 L CB 0.672 42.728 42.059 -0.005 0.000 1.193 128 L HN 0.344 nan 8.230 nan 0.000 0.426 129 L N 4.838 126.097 121.223 0.059 0.000 2.325 129 L HA 0.547 4.887 4.340 0.000 0.000 0.281 129 L C -0.877 176.027 176.870 0.056 0.000 1.004 129 L CA -0.373 54.503 54.840 0.061 0.000 0.823 129 L CB 1.231 43.323 42.059 0.055 0.000 1.236 129 L HN 0.571 nan 8.230 nan 0.000 0.415 130 D N 4.342 124.778 120.400 0.059 0.000 2.365 130 D HA 0.389 5.029 4.640 0.000 0.000 0.235 130 D C -2.476 173.865 176.300 0.068 0.000 1.368 130 D CA -1.024 53.015 54.000 0.065 0.000 1.001 130 D CB 2.385 43.219 40.800 0.057 0.000 1.364 130 D HN 0.173 nan 8.370 nan 0.000 0.577 134 A N 1.464 124.296 122.820 0.019 0.000 2.353 134 A HA 0.097 4.417 4.320 0.000 0.000 0.218 134 A C 1.729 179.317 177.584 0.007 0.000 1.760 134 A CA 1.321 53.363 52.037 0.007 0.000 0.638 134 A CB -0.564 18.420 19.000 -0.028 0.000 1.280 134 A HN 0.690 nan 8.150 nan 0.000 0.511 135 T N -3.852 110.700 114.554 -0.003 0.000 3.067 135 T HA 0.370 4.720 4.350 0.000 0.000 0.261 135 T C 1.432 176.138 174.700 0.009 0.000 1.110 135 T CA 1.300 63.402 62.100 0.002 0.000 1.113 135 T CB 0.041 68.907 68.868 -0.004 0.000 0.917 135 T HN 2.042 nan 8.240 nan 0.000 0.499 136 G N 0.314 109.122 108.800 0.013 0.000 2.179 136 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 136 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 136 G C 1.156 176.071 174.900 0.026 0.000 0.977 136 G CA 0.150 45.264 45.100 0.023 0.000 0.641 136 G HN 0.937 nan 8.290 nan 0.000 0.533 137 G N 0.369 109.178 108.800 0.015 0.000 2.418 137 G HA2 0.013 3.973 3.960 0.000 0.000 0.217 137 G HA3 0.013 3.973 3.960 0.000 0.000 0.217 137 G C 1.919 176.830 174.900 0.017 0.000 1.158 137 G CA 2.124 47.232 45.100 0.014 0.000 0.771 137 G HN 0.753 nan 8.290 nan 0.000 0.545 138 S N 1.059 116.768 115.700 0.015 0.000 2.345 138 S HA 0.022 4.492 4.470 0.000 0.000 0.220 138 S C 2.836 177.448 174.600 0.020 0.000 1.031 138 S CA 1.200 59.409 58.200 0.016 0.000 0.996 138 S CB -0.507 62.709 63.200 0.026 0.000 0.882 138 S HN 0.568 nan 8.310 nan 0.000 0.445 139 A N 1.001 123.836 122.820 0.026 0.000 1.940 139 A HA -0.114 4.206 4.320 0.000 0.000 0.219 139 A C 2.286 179.888 177.584 0.030 0.000 1.176 139 A CA 2.029 54.080 52.037 0.023 0.000 0.631 139 A CB -1.055 17.962 19.000 0.029 0.000 0.814 139 A HN 0.466 nan 8.150 nan 0.000 0.446 140 S N -0.772 114.969 115.700 0.068 0.000 2.356 140 S HA -0.149 4.321 4.470 0.000 0.000 0.223 140 S C 1.947 176.625 174.600 0.131 0.000 1.032 140 S CA 1.568 59.859 58.200 0.152 0.000 1.005 140 S CB -0.453 62.826 63.200 0.131 0.000 0.867 140 S HN 0.529 nan 8.310 nan 0.000 0.449 141 L N 2.111 123.373 121.223 0.064 0.000 2.017 141 L HA 0.130 4.470 4.340 0.000 0.000 0.208 141 L C 2.520 179.389 176.870 -0.001 0.000 1.073 141 L CA 2.246 57.109 54.840 0.038 0.000 0.745 141 L CB -1.510 40.555 42.059 0.010 0.000 0.894 141 L HN 0.317 nan 8.230 nan 0.000 0.432 142 A N -0.321 122.489 122.820 -0.017 0.000 1.917 142 A HA -0.231 4.089 4.320 0.000 0.000 0.219 142 A C 2.301 179.831 177.584 -0.091 0.000 1.182 142 A CA 2.311 54.323 52.037 -0.042 0.000 0.633 142 A CB -1.060 17.924 19.000 -0.028 0.000 0.819 142 A HN 0.543 nan 8.150 nan 0.000 0.448 143 L N -0.570 120.561 121.223 -0.152 0.000 2.093 143 L HA -0.146 4.194 4.340 0.000 0.000 0.208 143 L C 2.831 179.467 176.870 -0.390 0.000 1.085 143 L CA 1.332 55.967 54.840 -0.341 0.000 0.755 143 L CB -0.371 41.337 42.059 -0.584 0.000 0.904 143 L HN 0.333 nan 8.230 nan 0.000 0.435 144 S N 0.077 115.648 115.700 -0.214 0.000 2.368 144 S HA -0.110 4.360 4.470 0.000 0.000 0.224 144 S C 1.974 176.548 174.600 -0.044 0.000 1.029 144 S CA 1.097 59.280 58.200 -0.029 0.000 0.988 144 S CB -0.269 62.999 63.200 0.115 0.000 0.838 144 S HN 0.276 nan 8.310 nan 0.000 0.462 145 L N 1.107 122.300 121.223 -0.050 0.000 2.012 145 L HA -0.139 4.201 4.340 0.000 0.000 0.210 145 L C 2.312 179.148 176.870 -0.057 0.000 1.073 145 L CA 1.217 56.030 54.840 -0.046 0.000 0.748 145 L CB -0.697 41.335 42.059 -0.046 0.000 0.891 145 L HN 0.286 nan 8.230 nan 0.000 0.431 146 L N -0.254 120.922 121.223 -0.078 0.000 2.046 146 L HA -0.247 4.093 4.340 0.000 0.000 0.208 146 L C 2.728 179.554 176.870 -0.073 0.000 1.077 146 L CA 1.355 56.150 54.840 -0.076 0.000 0.747 146 L CB -0.499 41.503 42.059 -0.095 0.000 0.896 146 L HN 0.271 nan 8.230 nan 0.000 0.432 147 K N 0.759 121.106 120.400 -0.090 0.000 2.026 147 K HA -0.227 4.093 4.320 0.000 0.000 0.208 147 K C 1.992 178.574 176.600 -0.031 0.000 1.048 147 K CA 1.868 58.119 56.287 -0.061 0.000 0.929 147 K CB -0.051 32.420 32.500 -0.050 0.000 0.713 147 K HN 0.482 nan 8.250 nan 0.000 0.439 148 E N -0.121 120.065 120.200 -0.024 0.000 2.333 148 E HA -0.194 4.156 4.350 0.000 0.000 0.198 148 E C 1.315 177.903 176.600 -0.020 0.000 1.007 148 E CA 0.880 57.271 56.400 -0.015 0.000 0.845 148 E CB -0.011 29.683 29.700 -0.011 0.000 0.766 148 E HN 0.192 nan 8.360 nan 0.000 0.507 149 R N -0.304 120.180 120.500 -0.027 0.000 2.359 149 R HA 0.196 4.536 4.340 0.000 0.000 0.231 149 R C 0.978 177.264 176.300 -0.024 0.000 0.913 149 R CA 0.596 56.680 56.100 -0.026 0.000 1.075 149 R CB 0.835 31.117 30.300 -0.029 0.000 1.087 149 R HN 0.378 nan 8.270 nan 0.000 0.515 150 G N -0.487 108.298 108.800 -0.025 0.000 2.176 150 G HA2 -0.283 3.677 3.960 0.000 0.000 0.232 150 G HA3 -0.283 3.677 3.960 0.000 0.000 0.232 150 G C 0.294 175.176 174.900 -0.030 0.000 0.986 150 G CA -0.154 44.932 45.100 -0.023 0.000 0.643 150 G HN 0.495 nan 8.290 nan 0.000 0.522 151 A N 0.352 123.149 122.820 -0.039 0.000 2.445 151 A HA 0.752 5.072 4.320 0.000 0.000 0.242 151 A C 0.800 178.349 177.584 -0.058 0.000 1.075 151 A CA 1.554 53.561 52.037 -0.050 0.000 0.777 151 A CB 0.367 19.331 19.000 -0.061 0.000 1.013 151 A HN 2.004 nan 8.150 nan 0.000 0.493 152 T N -2.107 112.409 114.554 -0.064 0.000 2.843 152 T HA 0.601 4.951 4.350 0.000 0.000 0.302 152 T C 0.547 175.194 174.700 -0.088 0.000 1.232 152 T CA 0.242 62.303 62.100 -0.065 0.000 1.009 152 T CB 1.111 69.952 68.868 -0.045 0.000 1.254 152 T HN 2.439 nan 8.240 nan 0.000 0.504 153 G N 0.381 109.128 108.800 -0.087 0.000 2.225 153 G HA2 -0.191 3.769 3.960 0.000 0.000 0.267 153 G HA3 -0.191 3.769 3.960 0.000 0.000 0.267 153 G C 0.114 174.908 174.900 -0.178 0.000 1.024 153 G CA 0.075 45.108 45.100 -0.112 0.000 0.784 153 G HN 1.272 nan 8.290 nan 0.000 0.507 154 V N 0.152 119.966 119.914 -0.168 0.000 2.585 154 V HA 0.247 4.367 4.120 0.000 0.000 0.296 154 V C 0.860 176.828 176.094 -0.211 0.000 1.035 154 V CA 0.389 62.560 62.300 -0.215 0.000 1.084 154 V CB 1.201 32.928 31.823 -0.159 0.000 0.953 154 V HN 0.355 nan 8.190 nan 0.000 0.483 155 K N 4.574 124.793 120.400 -0.302 0.000 2.265 155 K HA 0.485 4.805 4.320 0.000 0.000 0.267 155 K C -0.484 176.072 176.600 -0.073 0.000 0.994 155 K CA -0.704 55.470 56.287 -0.188 0.000 0.860 155 K CB 1.788 34.150 32.500 -0.230 0.000 1.099 155 K HN 0.456 nan 8.250 nan 0.000 0.448 159 I N 0.118 120.715 120.570 0.044 0.000 2.400 159 I HA 0.075 4.245 4.170 0.000 0.000 0.248 159 I C 0.134 176.273 176.117 0.037 0.000 1.109 159 I CA 1.221 62.541 61.300 0.032 0.000 1.425 159 I CB -0.013 38.000 38.000 0.021 0.000 1.094 159 I HN 0.450 nan 8.210 nan 0.000 0.425 160 L N 0.365 121.617 121.223 0.048 0.000 2.381 160 L HA 0.722 5.062 4.340 0.000 0.000 0.268 160 L C -0.812 176.088 176.870 0.050 0.000 0.997 160 L CA -0.641 54.228 54.840 0.049 0.000 0.818 160 L CB 2.160 44.255 42.059 0.060 0.000 1.310 160 L HN -0.038 nan 8.230 nan 0.000 0.416 161 A N 1.930 124.776 122.820 0.043 0.000 2.422 161 A HA 0.911 5.231 4.320 0.000 0.000 0.302 161 A C -0.886 176.720 177.584 0.037 0.000 1.041 161 A CA -0.442 51.619 52.037 0.040 0.000 0.708 161 A CB 1.830 20.852 19.000 0.036 0.000 1.257 161 A HN 0.740 nan 8.150 nan 0.000 0.414 162 A N 2.909 125.750 122.820 0.035 0.000 2.312 162 A HA 0.780 5.100 4.320 0.000 0.000 0.328 162 A C -1.927 175.673 177.584 0.026 0.000 1.158 162 A CA -1.836 50.220 52.037 0.032 0.000 0.821 162 A CB 0.483 19.503 19.000 0.033 0.000 1.170 162 A HN 0.479 nan 8.150 nan 0.000 0.490 163 P HA -0.247 nan 4.420 nan 0.000 0.215 163 P C 1.218 178.529 177.300 0.017 0.000 1.163 163 P CA 1.949 65.060 63.100 0.019 0.000 0.894 163 P CB 0.124 31.834 31.700 0.017 0.000 0.791 164 E N -0.654 119.555 120.200 0.016 0.000 2.160 164 E HA -0.138 4.212 4.350 0.000 0.000 0.195 164 E C 2.242 178.851 176.600 0.014 0.000 0.991 164 E CA 1.838 58.246 56.400 0.014 0.000 0.810 164 E CB -1.650 28.057 29.700 0.013 0.000 0.742 164 E HN 0.276 nan 8.360 nan 0.000 0.466 165 G N 1.791 110.602 108.800 0.018 0.000 2.394 165 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 165 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 165 G C 1.807 176.721 174.900 0.023 0.000 1.165 165 G CA 0.643 45.755 45.100 0.021 0.000 0.784 165 G HN 0.181 nan 8.290 nan 0.000 0.535 166 L N 0.247 121.484 121.223 0.023 0.000 2.083 166 L HA -0.030 4.310 4.340 0.000 0.000 0.209 166 L C 2.862 179.743 176.870 0.019 0.000 1.083 166 L CA 1.174 56.028 54.840 0.023 0.000 0.752 166 L CB -0.363 41.709 42.059 0.022 0.000 0.899 166 L HN 0.278 nan 8.230 nan 0.000 0.433 167 E N -0.295 119.913 120.200 0.014 0.000 2.072 167 E HA -0.248 4.102 4.350 0.000 0.000 0.191 167 E C 2.199 178.802 176.600 0.005 0.000 0.985 167 E CA 0.792 57.197 56.400 0.008 0.000 0.801 167 E CB -0.086 29.618 29.700 0.006 0.000 0.750 167 E HN 0.206 nan 8.360 nan 0.000 0.452 168 R N 1.319 121.823 120.500 0.008 0.000 2.083 168 R HA -0.146 4.194 4.340 0.000 0.000 0.237 168 R C 2.034 178.339 176.300 0.009 0.000 1.137 168 R CA 1.385 57.488 56.100 0.005 0.000 0.951 168 R CB -0.517 29.790 30.300 0.011 0.000 0.851 168 R HN 0.119 nan 8.270 nan 0.000 0.434 169 I N 0.725 121.313 120.570 0.030 0.000 2.315 169 I HA -0.096 4.074 4.170 0.000 0.000 0.248 169 I C 2.231 178.369 176.117 0.035 0.000 1.117 169 I CA 1.471 62.805 61.300 0.056 0.000 1.404 169 I CB -1.621 36.417 38.000 0.063 0.000 1.071 169 I HN 0.290 nan 8.210 nan 0.000 0.419 170 A N 0.599 123.430 122.820 0.019 0.000 1.972 170 A HA -0.245 4.075 4.320 0.000 0.000 0.219 170 A C 2.473 180.050 177.584 -0.012 0.000 1.169 170 A CA 1.884 53.927 52.037 0.009 0.000 0.635 170 A CB -0.490 18.514 19.000 0.007 0.000 0.810 170 A HN 0.426 nan 8.150 nan 0.000 0.446 171 K N -0.679 119.706 120.400 -0.024 0.000 2.021 171 K HA -0.137 4.183 4.320 0.000 0.000 0.205 171 K C 1.143 177.683 176.600 -0.101 0.000 1.047 171 K CA 1.519 57.777 56.287 -0.048 0.000 0.943 171 K CB -0.143 32.333 32.500 -0.040 0.000 0.725 171 K HN 0.339 nan 8.250 nan 0.000 0.439 172 D N -0.332 119.979 120.400 -0.147 0.000 2.162 172 D HA -0.061 4.579 4.640 0.000 0.000 0.203 172 D C 0.230 176.137 176.300 -0.656 0.000 0.967 172 D CA 1.057 54.838 54.000 -0.365 0.000 0.840 172 D CB 0.161 40.744 40.800 -0.362 0.000 0.972 172 D HN 0.318 nan 8.370 nan 0.000 0.482 173 H N -0.241 118.823 119.070 -0.011 0.000 2.429 173 H HA 0.153 4.709 4.556 0.000 0.000 0.231 173 H C -1.693 173.627 175.328 -0.014 0.000 1.416 173 H CA -1.168 54.871 56.048 -0.014 0.000 1.443 173 H CB 1.706 31.458 29.762 -0.016 0.000 1.591 173 H HN 0.027 nan 8.280 nan 0.000 0.507 174 P HA -0.160 nan 4.420 nan 0.000 0.218 174 P C 0.830 178.148 177.300 0.030 0.000 1.148 174 P CA 1.068 64.183 63.100 0.025 0.000 0.822 174 P CB 0.640 32.342 31.700 0.003 0.000 0.784 175 D N -0.466 119.957 120.400 0.038 0.000 2.312 175 D HA -0.029 4.611 4.640 0.000 0.000 0.211 175 D C 0.475 176.780 176.300 0.009 0.000 0.964 175 D CA 0.731 54.743 54.000 0.019 0.000 0.877 175 D CB -0.656 40.153 40.800 0.015 0.000 0.924 175 D HN 0.197 nan 8.370 nan 0.000 0.515 176 T N 1.279 115.849 114.554 0.026 0.000 2.928 176 T HA 0.026 4.376 4.350 0.000 0.000 0.305 176 T C 0.393 175.090 174.700 -0.005 0.000 1.035 176 T CA 0.126 62.226 62.100 0.000 0.000 1.145 176 T CB 1.456 70.337 68.868 0.021 0.000 0.963 176 T HN 0.037 nan 8.240 nan 0.000 0.545 177 E N 2.211 122.395 120.200 -0.027 0.000 2.191 177 E HA 0.474 4.824 4.350 0.000 0.000 0.278 177 E C -1.215 175.381 176.600 -0.008 0.000 0.972 177 E CA -0.730 55.660 56.400 -0.017 0.000 0.804 177 E CB 0.889 30.571 29.700 -0.030 0.000 1.110 177 E HN 0.335 nan 8.360 nan 0.000 0.394 178 V N 4.380 124.301 119.914 0.011 0.000 2.513 178 V HA 0.386 4.506 4.120 0.000 0.000 0.299 178 V C -0.443 175.672 176.094 0.035 0.000 1.035 178 V CA -0.823 61.491 62.300 0.023 0.000 0.889 178 V CB 1.760 33.599 31.823 0.026 0.000 0.988 178 V HN 0.499 nan 8.190 nan 0.000 0.440 179 V N 5.161 125.104 119.914 0.049 0.000 2.487 179 V HA 0.766 4.886 4.120 0.000 0.000 0.298 179 V C -0.246 175.881 176.094 0.056 0.000 1.028 179 V CA -0.497 61.839 62.300 0.060 0.000 0.860 179 V CB 1.807 33.681 31.823 0.085 0.000 0.991 179 V HN 0.815 nan 8.190 nan 0.000 0.427 180 V N 1.898 121.842 119.914 0.050 0.000 3.130 180 V HA 0.964 5.084 4.120 0.000 0.000 0.310 180 V C 0.455 176.575 176.094 0.043 0.000 1.158 180 V CA 0.104 62.431 62.300 0.045 0.000 1.029 180 V CB 1.927 33.774 31.823 0.040 0.000 1.057 180 V HN 0.829 nan 8.190 nan 0.000 0.436 181 A N 1.214 124.057 122.820 0.037 0.000 2.044 181 A HA 0.929 5.249 4.320 0.000 0.000 0.213 181 A C 1.077 178.681 177.584 0.033 0.000 1.169 181 A CA 0.800 52.857 52.037 0.034 0.000 0.724 181 A CB -0.136 18.878 19.000 0.023 0.000 0.840 181 A HN 2.477 nan 8.150 nan 0.000 0.463 182 A N -1.019 121.820 122.820 0.032 0.000 2.599 182 A HA 0.616 4.936 4.320 0.000 0.000 0.294 182 A C -1.408 176.195 177.584 0.031 0.000 1.055 182 A CA -0.446 51.609 52.037 0.030 0.000 0.683 182 A CB 0.422 19.438 19.000 0.026 0.000 1.278 182 A HN 0.205 nan 8.150 nan 0.000 0.412 183 I N 1.979 122.566 120.570 0.028 0.000 2.378 183 I HA 0.339 4.509 4.170 0.000 0.000 0.291 183 I C -0.684 175.449 176.117 0.027 0.000 0.992 183 I CA -0.509 60.808 61.300 0.028 0.000 1.154 183 I CB 1.757 39.772 38.000 0.025 0.000 1.315 183 I HN 0.624 nan 8.210 nan 0.000 0.448 184 D N 3.903 124.321 120.400 0.030 0.000 2.529 184 D HA 0.196 4.836 4.640 0.000 0.000 0.273 184 D C 1.012 177.328 176.300 0.027 0.000 1.197 184 D CA -0.416 53.602 54.000 0.030 0.000 1.070 184 D CB 0.875 41.697 40.800 0.038 0.000 1.134 184 D HN 0.463 nan 8.370 nan 0.000 0.590 185 E N -0.084 120.131 120.200 0.026 0.000 2.017 185 E HA -0.072 4.278 4.350 0.000 0.000 0.193 185 E C 0.545 177.159 176.600 0.023 0.000 0.997 185 E CA 1.122 57.535 56.400 0.022 0.000 0.804 185 E CB 0.167 29.878 29.700 0.019 0.000 0.757 185 E HN 0.377 nan 8.360 nan 0.000 0.448 186 R N -1.153 119.364 120.500 0.028 0.000 3.061 186 R HA 0.433 4.773 4.340 0.000 0.000 0.265 186 R C -1.501 174.822 176.300 0.038 0.000 1.003 186 R CA -0.820 55.296 56.100 0.028 0.000 0.871 186 R CB 0.556 30.869 30.300 0.022 0.000 1.458 186 R HN -0.071 nan 8.270 nan 0.000 0.431 187 L N 2.081 123.326 121.223 0.036 0.000 2.334 187 L HA 0.451 4.791 4.340 0.000 0.000 0.276 187 L C -0.309 176.589 176.870 0.046 0.000 1.014 187 L CA -1.201 53.667 54.840 0.047 0.000 0.815 187 L CB 1.695 43.774 42.059 0.033 0.000 1.268 187 L HN 0.760 nan 8.230 nan 0.000 0.428 188 N N 0.678 119.419 118.700 0.068 0.000 2.374 188 N HA 0.002 4.742 4.740 0.000 0.000 0.284 188 N C 0.543 176.066 175.510 0.022 0.000 1.280 188 N CA -0.366 52.705 53.050 0.035 0.000 0.963 188 N CB 0.161 38.667 38.487 0.031 0.000 1.141 188 N HN 0.636 nan 8.380 nan 0.000 0.565 189 D N -1.430 118.939 120.400 -0.052 0.000 2.221 189 D HA -0.234 4.406 4.640 0.000 0.000 0.204 189 D C 0.663 177.007 176.300 0.074 0.000 0.982 189 D CA 1.658 55.628 54.000 -0.050 0.000 0.857 189 D CB -0.760 39.947 40.800 -0.155 0.000 0.934 189 D HN 0.769 nan 8.370 nan 0.000 0.475 190 H N -1.077 118.064 119.070 0.118 0.000 2.529 190 H HA 0.370 4.926 4.556 0.000 0.000 0.277 190 H C 1.137 176.501 175.328 0.061 0.000 1.004 190 H CA -0.138 55.997 56.048 0.144 0.000 1.167 190 H CB 0.721 30.652 29.762 0.281 0.000 1.445 190 H HN 0.333 nan 8.280 nan 0.000 0.554 191 G N 0.425 109.301 108.800 0.128 0.000 2.141 191 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 191 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 191 G C -0.478 174.351 174.900 -0.118 0.000 0.982 191 G CA -0.335 44.755 45.100 -0.018 0.000 0.662 191 G HN 0.323 nan 8.290 nan 0.000 0.527 192 Y N 0.092 120.440 120.300 0.080 0.000 2.310 192 Y HA 0.593 5.143 4.550 0.000 0.000 0.326 192 Y C 1.471 177.400 175.900 0.047 0.000 1.151 192 Y CA -0.888 57.252 58.100 0.066 0.000 1.195 192 Y CB 0.792 39.296 38.460 0.073 0.000 1.210 192 Y HN 0.147 nan 8.280 nan 0.000 0.483 193 I N 4.076 124.762 120.570 0.194 0.000 2.598 193 I HA 0.060 4.230 4.170 0.000 0.000 0.284 193 I C -0.599 175.589 176.117 0.119 0.000 1.140 193 I CA -0.070 61.305 61.300 0.124 0.000 1.420 193 I CB 0.149 38.211 38.000 0.103 0.000 1.387 193 I HN 0.195 nan 8.210 nan 0.000 0.553 194 V N 9.064 129.026 119.914 0.081 0.000 2.398 194 V HA 0.227 4.347 4.120 0.000 0.000 0.286 194 V C -1.334 174.786 176.094 0.044 0.000 1.026 194 V CA -1.082 61.253 62.300 0.059 0.000 0.868 194 V CB 1.516 33.365 31.823 0.043 0.000 0.982 194 V HN 0.649 nan 8.190 nan 0.000 0.443 195 P HA 0.076 nan 4.420 nan 0.000 0.236 195 P C 1.038 178.369 177.300 0.051 0.000 1.177 195 P CA 1.176 64.297 63.100 0.035 0.000 0.773 195 P CB 0.447 32.160 31.700 0.021 0.000 0.878 196 G N 1.984 110.822 108.800 0.064 0.000 2.632 196 G HA2 -0.263 3.697 3.960 0.000 0.000 0.322 196 G HA3 -0.263 3.697 3.960 0.000 0.000 0.322 196 G C 0.335 175.289 174.900 0.090 0.000 1.326 196 G CA 1.280 46.433 45.100 0.088 0.000 0.986 196 G HN 0.449 nan 8.290 nan 0.000 0.541 197 L N -2.646 118.651 121.223 0.124 0.000 3.826 197 L HA 0.683 5.023 4.340 0.000 0.000 0.362 197 L C 1.077 178.020 176.870 0.120 0.000 1.235 197 L CA 0.900 55.824 54.840 0.141 0.000 1.207 197 L CB 0.030 42.220 42.059 0.218 0.000 1.518 197 L HN 2.663 nan 8.230 nan 0.000 0.628 198 G N -0.033 108.825 108.800 0.098 0.000 2.482 198 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 198 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 198 G C -1.364 173.628 174.900 0.152 0.000 1.271 198 G CA -0.008 45.097 45.100 0.007 0.000 0.944 198 G HN 0.397 nan 8.290 nan 0.000 0.568 199 D N 1.645 122.096 120.400 0.084 0.000 2.339 199 D HA 0.525 5.165 4.640 0.000 0.000 0.241 199 D C 1.526 177.849 176.300 0.038 0.000 1.183 199 D CA 0.645 54.775 54.000 0.216 0.000 0.859 199 D CB 1.170 42.083 40.800 0.188 0.000 1.067 199 D HN 0.785 nan 8.370 nan 0.000 0.484 200 A N 4.139 127.014 122.820 0.092 0.000 1.851 200 A HA -0.143 4.177 4.320 0.000 0.000 0.216 200 A C 2.043 179.593 177.584 -0.056 0.000 1.195 200 A CA 1.980 54.045 52.037 0.047 0.000 0.622 200 A CB -1.092 18.005 19.000 0.162 0.000 0.831 200 A HN 0.664 nan 8.150 nan 0.000 0.444 201 G N -0.171 108.655 108.800 0.043 0.000 2.529 201 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 201 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 201 G C 1.153 176.068 174.900 0.025 0.000 1.177 201 G CA 1.437 46.588 45.100 0.085 0.000 0.773 201 G HN 0.475 nan 8.290 nan 0.000 0.573 202 D N 0.326 120.723 120.400 -0.006 0.000 2.123 202 D HA -0.064 4.576 4.640 0.000 0.000 0.196 202 D C 2.676 178.877 176.300 -0.165 0.000 0.992 202 D CA 0.689 54.664 54.000 -0.042 0.000 0.833 202 D CB -0.239 40.539 40.800 -0.038 0.000 0.954 202 D HN 0.307 nan 8.370 nan 0.000 0.455 203 R N -0.083 120.202 120.500 -0.359 0.000 2.189 203 R HA 0.093 4.433 4.340 0.000 0.000 0.218 203 R C 2.327 178.213 176.300 -0.689 0.000 1.074 203 R CA 0.328 56.035 56.100 -0.656 0.000 0.991 203 R CB 0.049 29.622 30.300 -1.212 0.000 0.883 203 R HN 0.281 nan 8.270 nan 0.000 0.457 204 I N -0.896 119.353 120.570 -0.534 0.000 2.277 204 I HA -0.208 3.962 4.170 0.000 0.000 0.243 204 I C 1.266 177.114 176.117 -0.447 0.000 1.094 204 I CA 1.346 62.381 61.300 -0.443 0.000 1.393 204 I CB 0.009 37.641 38.000 -0.614 0.000 1.078 204 I HN 0.108 nan 8.210 nan 0.000 0.417 205 Y N 0.334 120.611 120.300 -0.039 0.000 2.449 205 Y HA 0.307 4.857 4.550 0.000 0.000 0.254 205 Y C 1.545 177.425 175.900 -0.034 0.000 1.140 205 Y CA 0.154 58.242 58.100 -0.020 0.000 1.272 205 Y CB 0.588 39.042 38.460 -0.011 0.000 1.114 205 Y HN 0.256 nan 8.280 nan 0.000 0.525 206 G N 1.810 110.637 108.800 0.045 0.000 2.212 206 G HA2 -0.270 3.690 3.960 0.000 0.000 0.255 206 G HA3 -0.270 3.690 3.960 0.000 0.000 0.255 206 G C 0.161 175.072 174.900 0.019 0.000 1.062 206 G CA 0.369 45.477 45.100 0.012 0.000 0.815 206 G HN 0.407 nan 8.290 nan 0.000 0.497 207 T N -2.737 111.831 114.554 0.023 0.000 2.855 207 T HA 0.905 5.255 4.350 0.000 0.000 0.275 207 T C -0.041 174.652 174.700 -0.011 0.000 1.022 207 T CA 0.339 62.445 62.100 0.011 0.000 0.977 207 T CB 2.514 71.398 68.868 0.027 0.000 1.559 207 T HN 1.524 nan 8.240 nan 0.000 0.600 208 K N 0.000 120.392 120.400 -0.013 0.000 2.780 208 K HA 0.000 4.320 4.320 0.000 0.000 0.191 208 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 208 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543