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 2oys_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKIFIYAGVR NHNSKTLEYT KRLSSIISSR NNVDISFRTP FNSELEISNS DATA SEQUENCE DSEELFKKGI DRQSNADDGG VIKKELLESD IIIISSPVYL QNVSVDTKNF DATA SEQUENCE IERIGGWSHL FRLAGKFVVT LDVAESNGSD NVSEYLRDIF SYXGGQILHQ DATA SEQUENCE VSITNSLKDI AEAQLXEATY KIEDVLEGKI KYKTTDYQER AYQTLKLILE DATA SEQUENCE NYDSEHFEKX YWEKKRLFEA NSLEEWYYVE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.556 175.510 0.076 0.000 1.280 2 N CA 0.000 53.089 53.050 0.066 0.000 0.885 2 N CB 0.000 38.533 38.487 0.076 0.000 1.341 3 K N 0.979 121.434 120.400 0.092 0.000 2.227 3 K HA 0.558 4.883 4.320 0.009 0.000 0.280 3 K C -0.690 175.990 176.600 0.132 0.000 1.041 3 K CA -0.121 56.231 56.287 0.110 0.000 0.905 3 K CB 0.851 33.420 32.500 0.116 0.000 1.068 3 K HN 0.357 nan 8.250 nan 0.000 0.470 4 I N 3.879 124.529 120.570 0.133 0.000 2.418 4 I HA 0.250 4.425 4.170 0.009 0.000 0.287 4 I C -0.788 175.430 176.117 0.170 0.000 1.008 4 I CA -0.901 60.483 61.300 0.139 0.000 1.104 4 I CB 0.952 39.005 38.000 0.088 0.000 1.264 4 I HN 0.490 nan 8.210 nan 0.000 0.438 5 F N 8.199 128.185 119.950 0.059 0.000 2.420 5 F HA 0.661 5.193 4.527 0.009 0.000 0.342 5 F C -0.663 175.132 175.800 -0.009 0.000 1.113 5 F CA -0.415 57.619 58.000 0.057 0.000 1.059 5 F CB 0.771 39.833 39.000 0.103 0.000 1.128 5 F HN 0.193 nan 8.300 nan 0.000 0.475 6 I N 6.953 127.099 120.570 -0.707 0.000 2.545 6 I HA 0.307 4.483 4.170 0.009 0.000 0.292 6 I C -1.706 173.882 176.117 -0.883 0.000 1.040 6 I CA -1.071 59.835 61.300 -0.657 0.000 1.068 6 I CB 2.145 39.729 38.000 -0.693 0.000 1.251 6 I HN 0.590 nan 8.210 nan 0.000 0.424 7 Y N 5.102 124.968 120.300 -0.724 0.000 2.386 7 Y HA 0.722 5.277 4.550 0.008 0.000 0.334 7 Y C -0.957 174.648 175.900 -0.492 0.000 1.002 7 Y CA -0.684 57.046 58.100 -0.618 0.000 1.068 7 Y CB 1.842 39.948 38.460 -0.591 0.000 1.203 7 Y HN 0.606 nan 8.280 nan 0.000 0.443 8 A N 3.927 126.187 122.820 -0.933 0.000 2.267 8 A HA 0.603 4.928 4.320 0.009 0.000 0.315 8 A C 0.095 177.255 177.584 -0.708 0.000 1.297 8 A CA -0.283 51.408 52.037 -0.578 0.000 0.865 8 A CB 0.185 19.001 19.000 -0.307 0.000 1.165 8 A HN 1.151 nan 8.150 nan 0.000 0.513 9 G N 1.409 109.999 108.800 -0.350 0.000 2.915 9 G HA2 0.490 4.455 3.960 0.009 0.000 0.298 9 G HA3 0.490 4.455 3.960 0.009 0.000 0.298 9 G C -0.610 174.247 174.900 -0.070 0.000 0.837 9 G CA 0.010 45.044 45.100 -0.111 0.000 1.752 9 G HN 1.357 nan 8.290 nan 0.000 0.526 10 V N 2.492 122.338 119.914 -0.112 0.000 3.000 10 V HA 0.572 4.697 4.120 0.009 0.000 0.300 10 V C 0.034 176.059 176.094 -0.115 0.000 1.251 10 V CA -0.940 61.353 62.300 -0.011 0.000 0.972 10 V CB 2.085 33.934 31.823 0.045 0.000 1.065 10 V HN 0.616 nan 8.190 nan 0.000 0.431 11 R N 2.652 123.128 120.500 -0.040 0.000 2.476 11 R HA 0.302 4.647 4.340 0.009 0.000 0.276 11 R C 0.382 176.814 176.300 0.220 0.000 0.941 11 R CA -0.183 55.818 56.100 -0.166 0.000 1.088 11 R CB 0.312 30.562 30.300 -0.083 0.000 1.216 11 R HN 0.709 nan 8.270 nan 0.000 0.533 12 N N 0.873 119.745 118.700 0.286 0.000 2.420 12 N HA -0.029 4.717 4.740 0.009 0.000 0.262 12 N C 0.567 176.373 175.510 0.494 0.000 1.144 12 N CA 0.556 53.796 53.050 0.318 0.000 0.952 12 N CB 0.526 39.148 38.487 0.226 0.000 1.081 12 N HN 0.214 nan 8.380 nan 0.000 0.480 13 H N 2.113 121.345 119.070 0.270 0.000 2.422 13 H HA -0.061 4.500 4.556 0.009 0.000 0.298 13 H C 0.162 175.509 175.328 0.031 0.000 1.098 13 H CA 0.733 56.851 56.048 0.118 0.000 1.315 13 H CB 0.429 30.208 29.762 0.029 0.000 1.382 13 H HN 0.580 nan 8.280 nan 0.000 0.523 14 N N 1.003 119.811 118.700 0.179 0.000 2.276 14 N HA -0.027 4.719 4.740 0.009 0.000 0.212 14 N C 0.010 175.568 175.510 0.081 0.000 1.127 14 N CA 0.027 53.128 53.050 0.085 0.000 0.834 14 N CB 0.625 39.145 38.487 0.055 0.000 1.014 14 N HN 0.048 nan 8.380 nan 0.000 0.491 15 S N 1.190 116.970 115.700 0.133 0.000 2.575 15 S HA -0.012 4.464 4.470 0.009 0.000 0.295 15 S C 1.416 176.052 174.600 0.059 0.000 1.267 15 S CA -0.040 58.239 58.200 0.130 0.000 1.074 15 S CB 0.592 63.901 63.200 0.181 0.000 0.829 15 S HN 0.056 nan 8.310 nan 0.000 0.497 16 K N 3.800 124.230 120.400 0.051 0.000 2.228 16 K HA -0.017 4.309 4.320 0.009 0.000 0.202 16 K C 2.142 178.774 176.600 0.052 0.000 1.051 16 K CA 1.187 57.454 56.287 -0.033 0.000 0.960 16 K CB -0.985 31.532 32.500 0.029 0.000 0.743 16 K HN 0.695 nan 8.250 nan 0.000 0.458 17 T N 2.488 117.118 114.554 0.127 0.000 2.746 17 T HA -0.138 4.217 4.350 0.009 0.000 0.267 17 T C 1.834 176.608 174.700 0.123 0.000 1.039 17 T CA 1.000 63.186 62.100 0.143 0.000 1.142 17 T CB -0.230 68.664 68.868 0.044 0.000 0.866 17 T HN 0.044 nan 8.240 nan 0.000 0.444 18 L N 1.304 122.587 121.223 0.100 0.000 2.046 18 L HA -0.011 4.334 4.340 0.009 0.000 0.208 18 L C 2.438 179.360 176.870 0.087 0.000 1.077 18 L CA 1.903 56.817 54.840 0.124 0.000 0.747 18 L CB -0.689 41.455 42.059 0.142 0.000 0.896 18 L HN 0.273 nan 8.230 nan 0.000 0.432 19 E N -1.612 118.583 120.200 -0.008 0.000 2.058 19 E HA -0.283 4.073 4.350 0.009 0.000 0.194 19 E C 2.163 178.726 176.600 -0.061 0.000 0.997 19 E CA 1.738 58.076 56.400 -0.104 0.000 0.801 19 E CB -0.291 29.260 29.700 -0.247 0.000 0.746 19 E HN 0.592 nan 8.360 nan 0.000 0.450 20 Y N 0.505 120.821 120.300 0.027 0.000 2.242 20 Y HA -0.134 4.422 4.550 0.011 0.000 0.291 20 Y C 2.623 178.546 175.900 0.038 0.000 1.137 20 Y CA 1.581 59.693 58.100 0.021 0.000 1.181 20 Y CB -0.628 37.838 38.460 0.010 0.000 0.989 20 Y HN 0.090 nan 8.280 nan 0.000 0.527 21 T N -0.196 114.491 114.554 0.223 0.000 2.777 21 T HA -0.152 4.204 4.350 0.009 0.000 0.266 21 T C 1.831 176.712 174.700 0.302 0.000 1.040 21 T CA 1.439 63.655 62.100 0.194 0.000 1.141 21 T CB -0.132 68.822 68.868 0.143 0.000 0.868 21 T HN 0.281 nan 8.240 nan 0.000 0.444 22 K N 0.635 121.188 120.400 0.255 0.000 2.097 22 K HA -0.036 4.290 4.320 0.009 0.000 0.205 22 K C 2.534 179.171 176.600 0.062 0.000 1.050 22 K CA 0.903 57.244 56.287 0.091 0.000 0.938 22 K CB -0.108 32.326 32.500 -0.111 0.000 0.718 22 K HN 0.006 nan 8.250 nan 0.000 0.442 23 R N 1.660 122.201 120.500 0.068 0.000 2.081 23 R HA -0.125 4.221 4.340 0.009 0.000 0.235 23 R C 2.055 178.393 176.300 0.062 0.000 1.131 23 R CA 1.171 57.304 56.100 0.055 0.000 0.960 23 R CB -0.798 29.557 30.300 0.091 0.000 0.856 23 R HN 0.137 nan 8.270 nan 0.000 0.436 24 L N 0.108 121.385 121.223 0.090 0.000 2.046 24 L HA -0.079 4.266 4.340 0.009 0.000 0.208 24 L C 2.268 179.172 176.870 0.057 0.000 1.077 24 L CA 2.339 57.212 54.840 0.056 0.000 0.747 24 L CB -1.190 40.901 42.059 0.052 0.000 0.896 24 L HN 0.314 nan 8.230 nan 0.000 0.432 25 S N -1.383 114.387 115.700 0.116 0.000 2.368 25 S HA -0.189 4.286 4.470 0.009 0.000 0.225 25 S C 2.089 176.724 174.600 0.060 0.000 1.030 25 S CA 1.625 59.902 58.200 0.128 0.000 0.999 25 S CB -0.365 63.003 63.200 0.280 0.000 0.844 25 S HN 0.666 nan 8.310 nan 0.000 0.459 26 S N 1.349 117.068 115.700 0.032 0.000 2.368 26 S HA -0.009 4.466 4.470 0.009 0.000 0.225 26 S C 1.758 176.358 174.600 0.001 0.000 1.030 26 S CA 1.463 59.664 58.200 0.002 0.000 0.999 26 S CB -0.452 62.739 63.200 -0.015 0.000 0.844 26 S HN 0.531 nan 8.310 nan 0.000 0.459 27 I N 1.202 121.772 120.570 -0.000 0.000 2.179 27 I HA -0.181 3.995 4.170 0.009 0.000 0.242 27 I C 2.073 178.180 176.117 -0.016 0.000 1.088 27 I CA 1.175 62.465 61.300 -0.017 0.000 1.357 27 I CB -0.436 37.540 38.000 -0.040 0.000 1.051 27 I HN 0.244 nan 8.210 nan 0.000 0.409 28 I N 0.751 121.317 120.570 -0.008 0.000 2.127 28 I HA -0.320 3.856 4.170 0.009 0.000 0.241 28 I C 2.745 178.868 176.117 0.010 0.000 1.075 28 I CA 1.993 63.292 61.300 -0.002 0.000 1.334 28 I CB -0.474 37.532 38.000 0.010 0.000 1.040 28 I HN 0.304 nan 8.210 nan 0.000 0.405 29 S N 0.055 115.765 115.700 0.017 0.000 2.474 29 S HA -0.130 4.345 4.470 0.009 0.000 0.235 29 S C 1.954 176.560 174.600 0.011 0.000 0.997 29 S CA 1.028 59.238 58.200 0.017 0.000 0.949 29 S CB -0.637 62.575 63.200 0.020 0.000 0.766 29 S HN 0.564 nan 8.310 nan 0.000 0.517 30 S N 1.229 116.933 115.700 0.006 0.000 2.527 30 S HA 0.191 4.667 4.470 0.009 0.000 0.222 30 S C 1.653 176.258 174.600 0.009 0.000 0.985 30 S CA -0.214 57.988 58.200 0.004 0.000 0.921 30 S CB -0.191 63.009 63.200 -0.000 0.000 0.772 30 S HN 0.600 nan 8.310 nan 0.000 0.529 31 R N 0.543 121.049 120.500 0.011 0.000 2.419 31 R HA 0.397 4.743 4.340 0.009 0.000 0.235 31 R C -0.362 175.951 176.300 0.021 0.000 0.899 31 R CA -0.037 56.075 56.100 0.019 0.000 1.048 31 R CB 0.380 30.695 30.300 0.025 0.000 1.182 31 R HN 0.365 nan 8.270 nan 0.000 0.544 32 N N 0.678 119.389 118.700 0.018 0.000 2.329 32 N HA 0.072 4.818 4.740 0.009 0.000 0.282 32 N C -1.671 173.852 175.510 0.021 0.000 1.198 32 N CA -0.776 52.286 53.050 0.020 0.000 0.790 32 N CB 1.825 40.325 38.487 0.021 0.000 1.579 32 N HN -0.113 nan 8.380 nan 0.000 0.475 33 N N 1.105 119.818 118.700 0.022 0.000 2.558 33 N HA 0.343 5.089 4.740 0.009 0.000 0.233 33 N C -1.029 174.499 175.510 0.029 0.000 1.038 33 N CA -0.396 52.668 53.050 0.023 0.000 0.934 33 N CB 0.273 38.773 38.487 0.021 0.000 1.175 33 N HN 0.382 nan 8.380 nan 0.000 0.512 34 V N -0.027 119.907 119.914 0.034 0.000 3.130 34 V HA 0.599 4.725 4.120 0.009 0.000 0.310 34 V C -0.853 175.271 176.094 0.049 0.000 1.158 34 V CA -1.114 61.212 62.300 0.043 0.000 1.029 34 V CB 1.872 33.722 31.823 0.045 0.000 1.057 34 V HN 0.416 nan 8.190 nan 0.000 0.436 35 D N 1.517 121.953 120.400 0.060 0.000 2.454 35 D HA 0.506 5.151 4.640 0.009 0.000 0.225 35 D C -0.536 175.813 176.300 0.082 0.000 1.081 35 D CA -0.158 53.882 54.000 0.068 0.000 0.864 35 D CB 0.477 41.320 40.800 0.071 0.000 1.040 35 D HN 0.635 nan 8.370 nan 0.000 0.517 36 I N 1.990 122.607 120.570 0.079 0.000 2.359 36 I HA 0.200 4.376 4.170 0.009 0.000 0.294 36 I C 0.300 176.472 176.117 0.092 0.000 0.987 36 I CA -0.734 60.618 61.300 0.086 0.000 1.225 36 I CB 1.799 39.854 38.000 0.091 0.000 1.366 36 I HN 0.217 nan 8.210 nan 0.000 0.466 37 S N 6.720 122.463 115.700 0.072 0.000 2.520 37 S HA 0.413 4.888 4.470 0.009 0.000 0.324 37 S C -0.860 173.685 174.600 -0.092 0.000 1.069 37 S CA -0.471 57.762 58.200 0.056 0.000 1.121 37 S CB 0.125 63.412 63.200 0.146 0.000 0.971 37 S HN 0.362 nan 8.310 nan 0.000 0.463 38 F N 5.933 125.802 119.950 -0.135 0.000 2.371 38 F HA 0.547 5.079 4.527 0.009 0.000 0.363 38 F C 0.385 176.096 175.800 -0.149 0.000 1.122 38 F CA -0.552 57.343 58.000 -0.174 0.000 1.129 38 F CB 0.511 39.449 39.000 -0.104 0.000 1.173 38 F HN 0.516 nan 8.300 nan 0.000 0.489 39 R N 3.130 123.521 120.500 -0.183 0.000 2.670 39 R HA 0.674 5.020 4.340 0.009 0.000 0.289 39 R C -0.598 175.613 176.300 -0.149 0.000 0.965 39 R CA -0.734 55.375 56.100 0.015 0.000 0.899 39 R CB 2.181 32.575 30.300 0.157 0.000 1.173 39 R HN 0.715 nan 8.270 nan 0.000 0.456 40 T N -1.556 112.976 114.554 -0.036 0.000 2.787 40 T HA 0.334 4.689 4.350 0.009 0.000 0.297 40 T C -2.487 172.173 174.700 -0.066 0.000 1.221 40 T CA -1.759 60.194 62.100 -0.244 0.000 1.006 40 T CB 2.155 71.030 68.868 0.011 0.000 1.328 40 T HN 0.147 nan 8.240 nan 0.000 0.509 41 P HA 0.115 nan 4.420 nan 0.000 0.228 41 P C 0.707 177.912 177.300 -0.160 0.000 1.151 41 P CA 0.633 63.643 63.100 -0.151 0.000 0.770 41 P CB -0.192 31.337 31.700 -0.284 0.000 0.786 42 F N 0.005 119.969 119.950 0.024 0.000 2.367 42 F HA 0.009 4.541 4.527 0.008 0.000 0.298 42 F C 1.765 177.576 175.800 0.017 0.000 1.094 42 F CA 1.075 59.076 58.000 0.001 0.000 1.409 42 F CB -0.957 38.017 39.000 -0.043 0.000 1.064 42 F HN 0.133 nan 8.300 nan 0.000 0.528 43 N N -2.151 116.674 118.700 0.208 0.000 2.159 43 N HA 0.145 4.891 4.740 0.009 0.000 0.217 43 N C -0.383 175.213 175.510 0.144 0.000 1.223 43 N CA -0.034 53.108 53.050 0.153 0.000 0.896 43 N CB 0.575 39.144 38.487 0.137 0.000 1.064 43 N HN -0.091 nan 8.380 nan 0.000 0.518 44 S N 0.466 116.259 115.700 0.154 0.000 2.571 44 S HA 0.253 4.728 4.470 0.009 0.000 0.284 44 S C -1.241 173.449 174.600 0.150 0.000 1.128 44 S CA -0.693 57.611 58.200 0.174 0.000 0.970 44 S CB 2.481 65.838 63.200 0.263 0.000 1.039 44 S HN 0.173 nan 8.310 nan 0.000 0.485 45 E N 2.126 122.398 120.200 0.119 0.000 2.081 45 E HA 0.395 4.751 4.350 0.009 0.000 0.276 45 E C -1.183 175.464 176.600 0.079 0.000 0.950 45 E CA -0.226 56.227 56.400 0.089 0.000 0.776 45 E CB 0.937 30.675 29.700 0.064 0.000 1.094 45 E HN 0.395 nan 8.360 nan 0.000 0.402 46 L N 4.030 125.302 121.223 0.082 0.000 2.366 46 L HA 0.253 4.599 4.340 0.009 0.000 0.266 46 L C 0.024 176.910 176.870 0.027 0.000 1.010 46 L CA -0.713 54.156 54.840 0.049 0.000 0.879 46 L CB 0.986 43.088 42.059 0.071 0.000 1.228 46 L HN 0.387 nan 8.230 nan 0.000 0.439 47 E N 2.817 123.019 120.200 0.003 0.000 2.418 47 E HA 0.139 4.495 4.350 0.009 0.000 0.261 47 E C 0.128 176.719 176.600 -0.016 0.000 1.070 47 E CA 0.015 56.413 56.400 -0.004 0.000 0.931 47 E CB 1.411 31.102 29.700 -0.016 0.000 0.954 47 E HN 0.423 nan 8.360 nan 0.000 0.439 48 I N 1.586 122.150 120.570 -0.011 0.000 2.683 48 I HA -0.114 4.061 4.170 0.009 0.000 0.286 48 I C 1.228 177.321 176.117 -0.040 0.000 1.175 48 I CA 0.283 61.573 61.300 -0.016 0.000 1.429 48 I CB 0.354 38.350 38.000 -0.007 0.000 1.371 48 I HN 0.273 nan 8.210 nan 0.000 0.569 49 S N 5.236 120.902 115.700 -0.056 0.000 2.563 49 S HA -0.034 4.442 4.470 0.009 0.000 0.294 49 S C 0.637 175.193 174.600 -0.072 0.000 1.279 49 S CA -0.164 57.985 58.200 -0.085 0.000 1.069 49 S CB -0.013 63.126 63.200 -0.103 0.000 0.828 49 S HN 0.787 nan 8.310 nan 0.000 0.497 50 N N 1.644 120.294 118.700 -0.083 0.000 2.232 50 N HA 0.091 4.837 4.740 0.009 0.000 0.240 50 N C -0.333 175.124 175.510 -0.088 0.000 1.307 50 N CA -0.219 52.788 53.050 -0.071 0.000 0.859 50 N CB -0.130 38.323 38.487 -0.057 0.000 1.260 50 N HN 0.434 nan 8.380 nan 0.000 0.501 51 S N -0.398 115.230 115.700 -0.121 0.000 2.593 51 S HA 0.280 4.756 4.470 0.009 0.000 0.269 51 S C -0.252 174.266 174.600 -0.137 0.000 1.334 51 S CA -0.609 57.501 58.200 -0.150 0.000 1.015 51 S CB 1.210 64.280 63.200 -0.217 0.000 0.912 51 S HN 0.299 nan 8.310 nan 0.000 0.541 52 D N -0.310 120.006 120.400 -0.140 0.000 2.192 52 D HA 0.401 5.047 4.640 0.009 0.000 0.246 52 D C 1.077 177.295 176.300 -0.136 0.000 1.042 52 D CA -0.361 53.576 54.000 -0.104 0.000 0.847 52 D CB 1.887 42.642 40.800 -0.075 0.000 1.186 52 D HN 0.410 nan 8.370 nan 0.000 0.461 53 S N 2.667 118.334 115.700 -0.056 0.000 2.368 53 S HA -0.300 4.176 4.470 0.009 0.000 0.226 53 S C 1.640 176.268 174.600 0.047 0.000 1.044 53 S CA 2.105 60.331 58.200 0.043 0.000 1.062 53 S CB -0.300 63.030 63.200 0.216 0.000 0.931 53 S HN 0.642 nan 8.310 nan 0.000 0.440 54 E N 0.736 120.951 120.200 0.025 0.000 2.021 54 E HA -0.206 4.149 4.350 0.009 0.000 0.200 54 E C 2.009 178.573 176.600 -0.060 0.000 1.015 54 E CA 2.182 58.584 56.400 0.003 0.000 0.824 54 E CB -0.334 29.356 29.700 -0.015 0.000 0.762 54 E HN 0.721 nan 8.360 nan 0.000 0.454 55 E N 0.111 120.249 120.200 -0.104 0.000 2.110 55 E HA -0.169 4.187 4.350 0.009 0.000 0.193 55 E C 2.345 178.807 176.600 -0.231 0.000 0.988 55 E CA 0.879 57.191 56.400 -0.147 0.000 0.804 55 E CB -0.170 29.448 29.700 -0.138 0.000 0.745 55 E HN 0.323 nan 8.360 nan 0.000 0.458 56 L N -0.213 120.821 121.223 -0.314 0.000 2.005 56 L HA -0.150 4.195 4.340 0.009 0.000 0.207 56 L C 2.079 178.670 176.870 -0.466 0.000 1.072 56 L CA 1.439 55.977 54.840 -0.503 0.000 0.744 56 L CB -0.070 41.526 42.059 -0.771 0.000 0.895 56 L HN 0.126 nan 8.230 nan 0.000 0.433 57 F N -0.761 119.166 119.950 -0.039 0.000 2.317 57 F HA -0.032 4.500 4.527 0.009 0.000 0.290 57 F C 2.483 178.295 175.800 0.020 0.000 1.075 57 F CA 0.424 58.487 58.000 0.104 0.000 1.380 57 F CB -0.026 39.109 39.000 0.224 0.000 1.093 57 F HN -0.168 nan 8.300 nan 0.000 0.524 58 K N 0.460 120.847 120.400 -0.022 0.000 2.228 58 K HA -0.032 4.294 4.320 0.009 0.000 0.202 58 K C 1.347 177.844 176.600 -0.171 0.000 1.051 58 K CA 0.984 57.007 56.287 -0.439 0.000 0.960 58 K CB 0.004 32.341 32.500 -0.271 0.000 0.743 58 K HN 0.230 nan 8.250 nan 0.000 0.458 59 K N -0.974 119.357 120.400 -0.115 0.000 2.380 59 K HA 0.115 4.441 4.320 0.009 0.000 0.198 59 K C 0.592 176.990 176.600 -0.337 0.000 1.070 59 K CA 0.439 56.663 56.287 -0.104 0.000 1.040 59 K CB 1.348 33.783 32.500 -0.108 0.000 0.903 59 K HN 0.194 nan 8.250 nan 0.000 0.549 60 G N 2.620 111.016 108.800 -0.674 0.000 2.249 60 G HA2 -0.264 3.702 3.960 0.009 0.000 0.273 60 G HA3 -0.264 3.702 3.960 0.009 0.000 0.273 60 G C -0.015 174.463 174.900 -0.703 0.000 1.036 60 G CA 0.093 44.342 45.100 -1.418 0.000 0.824 60 G HN 0.240 nan 8.290 nan 0.000 0.504 61 I N 0.337 120.657 120.570 -0.417 0.000 2.365 61 I HA 0.437 4.613 4.170 0.009 0.000 0.291 61 I C -0.188 175.779 176.117 -0.251 0.000 1.004 61 I CA -0.464 60.676 61.300 -0.267 0.000 1.311 61 I CB 1.622 39.511 38.000 -0.185 0.000 1.401 61 I HN 0.120 nan 8.210 nan 0.000 0.491 62 D N 5.444 125.725 120.400 -0.198 0.000 2.336 62 D HA 0.273 4.919 4.640 0.009 0.000 0.248 62 D C 0.499 176.720 176.300 -0.131 0.000 1.326 62 D CA -0.546 53.343 54.000 -0.185 0.000 0.973 62 D CB 0.916 41.596 40.800 -0.200 0.000 1.255 62 D HN 0.368 nan 8.370 nan 0.000 0.558 63 R N 1.640 122.070 120.500 -0.118 0.000 2.200 63 R HA 0.057 4.403 4.340 0.009 0.000 0.208 63 R C 1.634 177.887 176.300 -0.077 0.000 1.033 63 R CA 0.654 56.703 56.100 -0.085 0.000 1.000 63 R CB 0.361 30.616 30.300 -0.075 0.000 0.906 63 R HN 0.485 nan 8.270 nan 0.000 0.462 64 Q N 0.269 120.012 119.800 -0.095 0.000 2.083 64 Q HA -0.046 4.299 4.340 0.009 0.000 0.198 64 Q C 2.045 177.999 176.000 -0.077 0.000 0.969 64 Q CA 1.437 57.190 55.803 -0.084 0.000 0.838 64 Q CB 0.054 28.732 28.738 -0.100 0.000 0.900 64 Q HN 0.185 nan 8.270 nan 0.000 0.436 65 S N 1.244 116.885 115.700 -0.098 0.000 2.407 65 S HA -0.179 4.296 4.470 0.009 0.000 0.235 65 S C 1.360 175.934 174.600 -0.045 0.000 1.036 65 S CA 1.421 59.570 58.200 -0.085 0.000 1.013 65 S CB -0.338 62.800 63.200 -0.104 0.000 0.820 65 S HN 0.408 nan 8.310 nan 0.000 0.476 66 N N 0.281 118.958 118.700 -0.038 0.000 2.467 66 N HA 0.173 4.919 4.740 0.009 0.000 0.184 66 N C 1.459 176.962 175.510 -0.013 0.000 1.106 66 N CA 0.471 53.511 53.050 -0.018 0.000 0.892 66 N CB 0.019 38.496 38.487 -0.016 0.000 0.969 66 N HN 0.385 nan 8.380 nan 0.000 0.454 67 A N 0.680 123.487 122.820 -0.020 0.000 2.095 67 A HA 0.025 4.351 4.320 0.009 0.000 0.212 67 A C 0.558 178.139 177.584 -0.004 0.000 1.162 67 A CA 0.629 52.658 52.037 -0.013 0.000 0.753 67 A CB 0.188 19.175 19.000 -0.021 0.000 0.840 67 A HN 0.345 nan 8.150 nan 0.000 0.468 68 D N -2.444 117.953 120.400 -0.006 0.000 3.096 68 D HA 0.204 4.849 4.640 0.009 0.000 0.277 68 D C -0.507 175.804 176.300 0.019 0.000 1.256 68 D CA -0.349 53.657 54.000 0.009 0.000 1.044 68 D CB -0.366 40.438 40.800 0.006 0.000 1.318 68 D HN -0.186 nan 8.370 nan 0.000 0.622 69 D N -0.917 119.506 120.400 0.037 0.000 2.336 69 D HA 0.149 4.795 4.640 0.009 0.000 0.229 69 D C 1.840 178.163 176.300 0.038 0.000 1.061 69 D CA 0.575 54.611 54.000 0.061 0.000 0.875 69 D CB -0.119 40.743 40.800 0.104 0.000 0.904 69 D HN 0.556 nan 8.370 nan 0.000 0.525 70 G N 0.923 109.714 108.800 -0.014 0.000 2.440 70 G HA2 -0.227 3.738 3.960 0.009 0.000 0.218 70 G HA3 -0.227 3.738 3.960 0.009 0.000 0.218 70 G C 1.658 176.513 174.900 -0.076 0.000 1.154 70 G CA 0.933 45.984 45.100 -0.083 0.000 0.767 70 G HN 0.377 nan 8.290 nan 0.000 0.552 71 G N 0.130 108.911 108.800 -0.032 0.000 2.433 71 G HA2 -0.175 3.790 3.960 0.009 0.000 0.216 71 G HA3 -0.175 3.790 3.960 0.009 0.000 0.216 71 G C 1.803 176.720 174.900 0.028 0.000 1.186 71 G CA 1.226 46.323 45.100 -0.006 0.000 0.779 71 G HN 0.432 nan 8.290 nan 0.000 0.543 72 V N 0.827 120.771 119.914 0.051 0.000 2.490 72 V HA -0.072 4.053 4.120 0.009 0.000 0.250 72 V C 2.696 178.854 176.094 0.108 0.000 1.061 72 V CA 1.536 63.888 62.300 0.086 0.000 1.064 72 V CB -0.276 31.611 31.823 0.107 0.000 0.670 72 V HN 0.451 nan 8.190 nan 0.000 0.461 73 I N -0.378 120.250 120.570 0.096 0.000 2.252 73 I HA -0.228 3.948 4.170 0.009 0.000 0.245 73 I C 2.600 178.666 176.117 -0.084 0.000 1.102 73 I CA 1.775 63.130 61.300 0.091 0.000 1.385 73 I CB -0.381 37.680 38.000 0.103 0.000 1.064 73 I HN 0.270 nan 8.210 nan 0.000 0.414 74 K N 0.676 121.043 120.400 -0.055 0.000 2.057 74 K HA -0.229 4.096 4.320 0.009 0.000 0.207 74 K C 2.181 178.873 176.600 0.152 0.000 1.049 74 K CA 1.273 57.608 56.287 0.080 0.000 0.931 74 K CB -0.157 32.411 32.500 0.114 0.000 0.714 74 K HN 0.202 nan 8.250 nan 0.000 0.440 75 K N 1.616 122.072 120.400 0.092 0.000 2.026 75 K HA -0.195 4.131 4.320 0.009 0.000 0.208 75 K C 1.781 178.416 176.600 0.057 0.000 1.048 75 K CA 1.662 57.997 56.287 0.080 0.000 0.929 75 K CB 0.081 32.628 32.500 0.077 0.000 0.713 75 K HN 0.160 nan 8.250 nan 0.000 0.439 76 E N 0.617 120.850 120.200 0.055 0.000 2.153 76 E HA -0.181 4.175 4.350 0.009 0.000 0.194 76 E C 2.151 178.723 176.600 -0.047 0.000 0.988 76 E CA 0.962 57.412 56.400 0.083 0.000 0.811 76 E CB -0.055 29.809 29.700 0.274 0.000 0.746 76 E HN 0.303 nan 8.360 nan 0.000 0.466 77 L N 0.581 121.657 121.223 -0.245 0.000 2.017 77 L HA -0.194 4.152 4.340 0.009 0.000 0.208 77 L C 2.400 179.249 176.870 -0.035 0.000 1.073 77 L CA 0.994 55.694 54.840 -0.233 0.000 0.745 77 L CB -0.283 41.695 42.059 -0.134 0.000 0.894 77 L HN 0.170 nan 8.230 nan 0.000 0.432 78 L N -0.807 120.410 121.223 -0.011 0.000 2.275 78 L HA -0.165 4.181 4.340 0.009 0.000 0.215 78 L C 2.090 178.950 176.870 -0.017 0.000 1.119 78 L CA 1.025 55.834 54.840 -0.052 0.000 0.790 78 L CB -0.347 41.668 42.059 -0.073 0.000 0.919 78 L HN 0.308 nan 8.230 nan 0.000 0.443 79 E N -0.445 119.767 120.200 0.019 0.000 2.447 79 E HA 0.005 4.361 4.350 0.009 0.000 0.195 79 E C 0.931 177.571 176.600 0.065 0.000 1.028 79 E CA 0.070 56.494 56.400 0.041 0.000 0.876 79 E CB 0.360 30.095 29.700 0.058 0.000 0.885 79 E HN 0.424 nan 8.360 nan 0.000 0.500 80 S N 0.330 116.078 115.700 0.080 0.000 2.603 80 S HA 0.096 4.572 4.470 0.009 0.000 0.268 80 S C 0.480 175.145 174.600 0.108 0.000 1.317 80 S CA -0.646 57.628 58.200 0.123 0.000 1.012 80 S CB 1.349 64.660 63.200 0.185 0.000 0.926 80 S HN -0.048 nan 8.310 nan 0.000 0.539 81 D N 0.325 120.807 120.400 0.137 0.000 2.323 81 D HA 0.281 4.927 4.640 0.009 0.000 0.218 81 D C 0.255 176.695 176.300 0.233 0.000 0.973 81 D CA 0.809 54.909 54.000 0.168 0.000 0.890 81 D CB 0.298 41.198 40.800 0.167 0.000 1.011 81 D HN 0.495 nan 8.370 nan 0.000 0.499 82 I N 1.240 121.932 120.570 0.204 0.000 2.545 82 I HA 0.346 4.522 4.170 0.009 0.000 0.292 82 I C -0.713 175.517 176.117 0.188 0.000 1.040 82 I CA -0.689 60.738 61.300 0.212 0.000 1.068 82 I CB 2.934 41.033 38.000 0.164 0.000 1.251 82 I HN -0.317 nan 8.210 nan 0.000 0.424 83 I N 6.344 127.015 120.570 0.168 0.000 2.436 83 I HA 0.469 4.645 4.170 0.009 0.000 0.289 83 I C -0.703 175.446 176.117 0.053 0.000 1.010 83 I CA -0.493 60.909 61.300 0.169 0.000 1.098 83 I CB 2.030 40.124 38.000 0.156 0.000 1.266 83 I HN 0.324 nan 8.210 nan 0.000 0.434 84 I N 6.776 127.357 120.570 0.018 0.000 2.389 84 I HA 0.427 4.603 4.170 0.009 0.000 0.288 84 I C -0.721 175.298 176.117 -0.163 0.000 0.999 84 I CA -0.643 60.606 61.300 -0.086 0.000 1.129 84 I CB 1.679 39.621 38.000 -0.097 0.000 1.288 84 I HN 0.279 nan 8.210 nan 0.000 0.444 85 I N 5.375 125.810 120.570 -0.225 0.000 2.406 85 I HA 0.336 4.512 4.170 0.009 0.000 0.290 85 I C 0.148 176.160 176.117 -0.175 0.000 0.999 85 I CA -0.315 60.833 61.300 -0.254 0.000 1.124 85 I CB 1.757 39.505 38.000 -0.419 0.000 1.289 85 I HN 0.562 nan 8.210 nan 0.000 0.441 86 S N 4.068 119.674 115.700 -0.156 0.000 2.536 86 S HA 0.816 5.291 4.470 0.009 0.000 0.298 86 S C -0.535 174.013 174.600 -0.088 0.000 1.083 86 S CA -0.646 57.488 58.200 -0.111 0.000 0.995 86 S CB 2.517 65.651 63.200 -0.111 0.000 1.058 86 S HN 0.606 nan 8.310 nan 0.000 0.488 87 S N 1.923 117.582 115.700 -0.069 0.000 2.536 87 S HA 0.718 5.194 4.470 0.009 0.000 0.271 87 S C -3.191 171.318 174.600 -0.153 0.000 1.134 87 S CA -1.170 56.977 58.200 -0.089 0.000 0.897 87 S CB 1.450 64.632 63.200 -0.030 0.000 1.094 87 S HN 0.551 nan 8.310 nan 0.000 0.473 88 P HA 0.275 nan 4.420 nan 0.000 0.274 88 P C -1.190 175.833 177.300 -0.461 0.000 1.246 88 P CA -0.531 62.298 63.100 -0.451 0.000 0.795 88 P CB 0.551 31.685 31.700 -0.944 0.000 1.006 89 V N 3.029 122.772 119.914 -0.286 0.000 2.334 89 V HA 0.219 4.345 4.120 0.009 0.000 0.267 89 V C -0.594 175.503 176.094 0.005 0.000 1.040 89 V CA -0.088 62.141 62.300 -0.118 0.000 0.866 89 V CB -0.814 30.998 31.823 -0.019 0.000 1.019 89 V HN 0.451 nan 8.190 nan 0.000 0.468 90 Y N 4.760 125.075 120.300 0.025 0.000 2.345 90 Y HA 0.470 5.024 4.550 0.006 0.000 0.331 90 Y C 0.406 176.311 175.900 0.008 0.000 0.959 90 Y CA -1.395 56.715 58.100 0.018 0.000 1.204 90 Y CB 1.515 39.987 38.460 0.019 0.000 1.135 90 Y HN 0.484 nan 8.280 nan 0.000 0.477 91 L N 4.079 125.401 121.223 0.165 0.000 3.713 91 L HA -0.349 3.996 4.340 0.009 0.000 0.499 91 L C 0.039 176.944 176.870 0.058 0.000 1.281 91 L CA 0.376 55.266 54.840 0.082 0.000 0.796 91 L CB -1.587 40.507 42.059 0.058 0.000 1.535 91 L HN 0.771 nan 8.230 nan 0.000 0.851 92 Q N -1.706 118.127 119.800 0.055 0.000 2.434 92 Q HA -0.212 4.133 4.340 0.009 0.000 0.299 92 Q C 0.201 176.209 176.000 0.014 0.000 1.286 92 Q CA 1.661 57.482 55.803 0.031 0.000 0.872 92 Q CB -1.032 27.718 28.738 0.020 0.000 1.193 92 Q HN 0.709 nan 8.270 nan 0.000 0.466 93 N N -1.840 116.873 118.700 0.020 0.000 3.046 93 N HA 0.488 5.233 4.740 0.009 0.000 0.243 93 N C -0.975 174.538 175.510 0.004 0.000 1.452 93 N CA -0.122 52.919 53.050 -0.014 0.000 0.882 93 N CB 1.360 39.824 38.487 -0.038 0.000 1.425 93 N HN 0.068 nan 8.380 nan 0.000 0.517 94 V N 0.147 120.061 119.914 -0.000 0.000 3.096 94 V HA 0.436 4.562 4.120 0.009 0.000 0.306 94 V C 1.096 177.215 176.094 0.043 0.000 1.088 94 V CA -0.560 61.763 62.300 0.038 0.000 1.129 94 V CB 0.206 32.111 31.823 0.136 0.000 1.014 94 V HN 0.722 nan 8.190 nan 0.000 0.486 95 S N 2.184 117.892 115.700 0.014 0.000 2.596 95 S HA 0.214 4.690 4.470 0.009 0.000 0.260 95 S C 1.033 175.722 174.600 0.148 0.000 1.336 95 S CA -0.008 58.260 58.200 0.114 0.000 0.993 95 S CB 1.153 64.370 63.200 0.028 0.000 0.923 95 S HN 0.849 nan 8.310 nan 0.000 0.567 96 V N 1.224 121.245 119.914 0.179 0.000 2.282 96 V HA -0.201 3.925 4.120 0.009 0.000 0.249 96 V C 2.357 178.531 176.094 0.133 0.000 1.057 96 V CA 2.369 64.745 62.300 0.126 0.000 1.032 96 V CB -0.933 30.952 31.823 0.103 0.000 0.645 96 V HN 0.879 nan 8.190 nan 0.000 0.447 97 D N -0.476 120.014 120.400 0.151 0.000 2.178 97 D HA -0.120 4.526 4.640 0.009 0.000 0.202 97 D C 2.234 178.706 176.300 0.286 0.000 0.974 97 D CA 1.756 55.875 54.000 0.198 0.000 0.841 97 D CB -0.095 40.808 40.800 0.173 0.000 0.953 97 D HN 0.438 nan 8.370 nan 0.000 0.478 98 T N 0.802 115.501 114.554 0.242 0.000 2.777 98 T HA -0.145 4.210 4.350 0.009 0.000 0.266 98 T C 1.911 176.781 174.700 0.282 0.000 1.040 98 T CA 1.155 63.422 62.100 0.277 0.000 1.141 98 T CB 0.046 69.028 68.868 0.190 0.000 0.868 98 T HN -0.011 nan 8.240 nan 0.000 0.444 99 K N 1.790 122.315 120.400 0.208 0.000 2.057 99 K HA -0.066 4.260 4.320 0.009 0.000 0.207 99 K C 2.097 178.781 176.600 0.140 0.000 1.049 99 K CA 1.367 57.759 56.287 0.175 0.000 0.931 99 K CB -0.464 32.098 32.500 0.103 0.000 0.714 99 K HN 0.172 nan 8.250 nan 0.000 0.440 100 N N -0.431 118.347 118.700 0.130 0.000 2.120 100 N HA -0.161 4.585 4.740 0.009 0.000 0.188 100 N C 1.555 177.096 175.510 0.050 0.000 1.024 100 N CA 1.326 54.420 53.050 0.074 0.000 0.852 100 N CB -0.361 38.173 38.487 0.079 0.000 1.003 100 N HN 0.250 nan 8.380 nan 0.000 0.424 101 F N 1.022 120.943 119.950 -0.048 0.000 2.065 101 F HA -0.126 4.407 4.527 0.010 0.000 0.298 101 F C 1.991 177.711 175.800 -0.133 0.000 1.112 101 F CA 1.517 59.412 58.000 -0.176 0.000 1.212 101 F CB -0.335 38.491 39.000 -0.289 0.000 0.975 101 F HN 0.072 nan 8.300 nan 0.000 0.476 102 I N 0.237 120.905 120.570 0.164 0.000 2.163 102 I HA -0.302 3.874 4.170 0.009 0.000 0.243 102 I C 2.316 178.343 176.117 -0.150 0.000 1.085 102 I CA 1.826 63.129 61.300 0.005 0.000 1.347 102 I CB -0.658 37.405 38.000 0.106 0.000 1.044 102 I HN 0.228 nan 8.210 nan 0.000 0.408 103 E N 0.383 120.528 120.200 -0.091 0.000 2.110 103 E HA -0.188 4.168 4.350 0.009 0.000 0.193 103 E C 2.183 178.639 176.600 -0.240 0.000 0.988 103 E CA 0.660 56.983 56.400 -0.128 0.000 0.804 103 E CB -0.012 29.645 29.700 -0.071 0.000 0.745 103 E HN 0.294 nan 8.360 nan 0.000 0.458 104 R N 0.683 121.005 120.500 -0.297 0.000 2.237 104 R HA -0.079 4.267 4.340 0.009 0.000 0.219 104 R C 1.994 177.952 176.300 -0.570 0.000 1.080 104 R CA 0.779 56.644 56.100 -0.391 0.000 0.995 104 R CB -0.346 29.723 30.300 -0.385 0.000 0.875 104 R HN 0.423 nan 8.270 nan 0.000 0.462 105 I N -4.580 115.600 120.570 -0.649 0.000 3.936 105 I HA 0.363 4.539 4.170 0.009 0.000 0.330 105 I C 1.349 177.099 176.117 -0.610 0.000 1.509 105 I CA -0.046 60.708 61.300 -0.910 0.000 1.126 105 I CB 0.401 37.764 38.000 -1.061 0.000 1.115 105 I HN -0.186 nan 8.210 nan 0.000 0.424 106 G N 1.831 110.396 108.800 -0.392 0.000 2.462 106 G HA2 -0.193 3.773 3.960 0.009 0.000 0.220 106 G HA3 -0.193 3.773 3.960 0.009 0.000 0.220 106 G C 1.500 176.338 174.900 -0.102 0.000 1.121 106 G CA 0.865 45.846 45.100 -0.198 0.000 0.758 106 G HN 0.555 nan 8.290 nan 0.000 0.559 107 G N -0.245 108.400 108.800 -0.258 0.000 2.479 107 G HA2 -0.175 3.790 3.960 0.009 0.000 0.220 107 G HA3 -0.175 3.790 3.960 0.009 0.000 0.220 107 G C 1.254 176.274 174.900 0.199 0.000 1.115 107 G CA 0.593 45.634 45.100 -0.100 0.000 0.757 107 G HN 0.440 nan 8.290 nan 0.000 0.560 108 W N 1.030 122.277 121.300 -0.089 0.000 3.256 108 W HA 0.332 4.997 4.660 0.009 0.000 0.269 108 W C 2.117 178.535 176.519 -0.168 0.000 1.310 108 W CA -0.656 56.614 57.345 -0.125 0.000 1.673 108 W CB -0.922 28.462 29.460 -0.128 0.000 1.115 108 W HN 0.118 nan 8.180 nan 0.000 0.686 109 S N 0.124 115.819 115.700 -0.007 0.000 2.381 109 S HA -0.216 4.260 4.470 0.009 0.000 0.230 109 S C 0.959 175.444 174.600 -0.192 0.000 1.052 109 S CA 1.735 59.816 58.200 -0.198 0.000 1.068 109 S CB -0.440 62.446 63.200 -0.524 0.000 0.918 109 S HN 0.342 nan 8.310 nan 0.000 0.448 110 H N -0.480 118.595 119.070 0.008 0.000 2.472 110 H HA 0.430 4.991 4.556 0.009 0.000 0.287 110 H C 0.503 175.830 175.328 -0.001 0.000 1.112 110 H CA -0.091 55.897 56.048 -0.100 0.000 1.021 110 H CB -0.237 29.465 29.762 -0.100 0.000 1.635 110 H HN 0.325 nan 8.280 nan 0.000 0.559 111 L N -0.919 120.261 121.223 -0.072 0.000 2.966 111 L HA 0.161 4.507 4.340 0.009 0.000 0.262 111 L C -0.092 176.705 176.870 -0.122 0.000 1.165 111 L CA -0.171 54.617 54.840 -0.087 0.000 0.978 111 L CB 0.263 42.099 42.059 -0.370 0.000 1.337 111 L HN -0.062 nan 8.230 nan 0.000 0.563 112 F N 0.993 120.872 119.950 -0.117 0.000 3.048 112 F HA -0.274 4.258 4.527 0.009 0.000 0.269 112 F C 1.605 177.296 175.800 -0.182 0.000 0.960 112 F CA 0.390 58.279 58.000 -0.184 0.000 0.909 112 F CB -1.592 37.202 39.000 -0.343 0.000 0.837 112 F HN 0.151 nan 8.300 nan 0.000 0.768 113 R N -0.029 120.410 120.500 -0.102 0.000 2.280 113 R HA 0.030 4.376 4.340 0.009 0.000 0.207 113 R C 1.581 177.758 176.300 -0.206 0.000 1.043 113 R CA 0.857 56.800 56.100 -0.261 0.000 1.006 113 R CB -0.030 29.785 30.300 -0.809 0.000 0.885 113 R HN 0.466 nan 8.270 nan 0.000 0.467 114 L N 0.779 121.960 121.223 -0.070 0.000 2.628 114 L HA 0.229 4.575 4.340 0.009 0.000 0.229 114 L C 0.672 177.443 176.870 -0.165 0.000 1.137 114 L CA -0.522 54.289 54.840 -0.049 0.000 0.909 114 L CB 0.027 42.152 42.059 0.110 0.000 1.137 114 L HN -0.006 nan 8.230 nan 0.000 0.470 115 A N 0.301 123.013 122.820 -0.180 0.000 2.546 115 A HA 0.380 4.706 4.320 0.009 0.000 0.243 115 A C 1.411 178.348 177.584 -1.079 0.000 1.063 115 A CA 0.939 52.675 52.037 -0.501 0.000 0.757 115 A CB -0.120 18.786 19.000 -0.158 0.000 0.991 115 A HN 0.600 nan 8.150 nan 0.000 0.503 116 G N 1.599 109.043 108.800 -2.259 0.000 2.234 116 G HA2 -0.204 3.762 3.960 0.009 0.000 0.235 116 G HA3 -0.204 3.762 3.960 0.009 0.000 0.235 116 G C 0.283 174.575 174.900 -1.014 0.000 0.997 116 G CA 0.607 44.518 45.100 -1.981 0.000 0.623 116 G HN 0.837 nan 8.290 nan 0.000 0.514 117 K N -0.004 119.979 120.400 -0.695 0.000 2.098 117 K HA 0.735 5.061 4.320 0.009 0.000 0.261 117 K C -0.444 175.914 176.600 -0.403 0.000 0.987 117 K CA -0.455 55.614 56.287 -0.364 0.000 0.916 117 K CB 0.549 32.977 32.500 -0.120 0.000 1.039 117 K HN 0.104 nan 8.250 nan 0.000 0.455 118 F N 0.919 120.906 119.950 0.062 0.000 2.427 118 F HA 0.379 4.911 4.527 0.008 0.000 0.346 118 F C -0.225 175.621 175.800 0.076 0.000 1.120 118 F CA -0.979 57.077 58.000 0.094 0.000 1.033 118 F CB 1.252 40.306 39.000 0.091 0.000 1.126 118 F HN -0.021 nan 8.300 nan 0.000 0.462 119 V N 4.548 124.594 119.914 0.221 0.000 2.459 119 V HA 0.538 4.664 4.120 0.009 0.000 0.295 119 V C -0.433 175.712 176.094 0.084 0.000 1.029 119 V CA -0.823 61.538 62.300 0.102 0.000 0.874 119 V CB 1.810 33.663 31.823 0.050 0.000 0.985 119 V HN 0.480 nan 8.190 nan 0.000 0.438 120 V N 3.889 123.817 119.914 0.024 0.000 2.495 120 V HA 0.653 4.779 4.120 0.009 0.000 0.298 120 V C 0.195 176.255 176.094 -0.057 0.000 1.031 120 V CA -0.375 61.942 62.300 0.028 0.000 0.871 120 V CB 2.279 34.133 31.823 0.052 0.000 0.988 120 V HN 1.046 nan 8.190 nan 0.000 0.432 121 T N 3.019 117.542 114.554 -0.053 0.000 2.885 121 T HA 0.838 5.193 4.350 0.009 0.000 0.285 121 T C -1.072 173.592 174.700 -0.060 0.000 1.019 121 T CA -0.742 61.308 62.100 -0.083 0.000 1.010 121 T CB 1.839 70.667 68.868 -0.066 0.000 1.022 121 T HN 0.519 nan 8.240 nan 0.000 0.466 122 L N 2.199 123.383 121.223 -0.065 0.000 2.436 122 L HA 0.794 5.140 4.340 0.009 0.000 0.268 122 L C -1.860 174.978 176.870 -0.054 0.000 0.974 122 L CA -0.387 54.418 54.840 -0.058 0.000 0.826 122 L CB 2.000 44.029 42.059 -0.051 0.000 1.291 122 L HN 1.044 nan 8.230 nan 0.000 0.406 123 D N 3.259 123.625 120.400 -0.056 0.000 2.738 123 D HA 0.648 5.294 4.640 0.009 0.000 0.237 123 D C -1.438 174.828 176.300 -0.056 0.000 1.123 123 D CA -0.627 53.343 54.000 -0.051 0.000 0.856 123 D CB 2.246 43.026 40.800 -0.034 0.000 1.552 123 D HN 0.300 nan 8.370 nan 0.000 0.480 124 V N 0.476 120.364 119.914 -0.042 0.000 2.531 124 V HA 0.879 5.005 4.120 0.009 0.000 0.301 124 V C -0.222 175.874 176.094 0.002 0.000 1.034 124 V CA -0.494 61.801 62.300 -0.009 0.000 0.865 124 V CB 0.889 32.763 31.823 0.085 0.000 0.995 124 V HN 1.015 nan 8.190 nan 0.000 0.424 125 A N 2.971 125.802 122.820 0.018 0.000 2.530 125 A HA 0.840 5.166 4.320 0.009 0.000 0.288 125 A C 0.534 178.152 177.584 0.056 0.000 1.172 125 A CA -0.298 51.762 52.037 0.037 0.000 0.733 125 A CB 1.792 20.805 19.000 0.022 0.000 1.320 125 A HN 0.727 nan 8.150 nan 0.000 0.419 126 E N 0.081 120.319 120.200 0.063 0.000 2.033 126 E HA -0.050 4.306 4.350 0.009 0.000 0.189 126 E C 1.176 177.801 176.600 0.042 0.000 0.979 126 E CA 2.578 59.014 56.400 0.060 0.000 0.802 126 E CB 0.093 29.830 29.700 0.061 0.000 0.763 126 E HN 0.898 nan 8.360 nan 0.000 0.449 127 S N -1.813 113.908 115.700 0.035 0.000 2.631 127 S HA 0.130 4.606 4.470 0.009 0.000 0.248 127 S C -0.338 174.275 174.600 0.020 0.000 0.949 127 S CA -0.142 58.072 58.200 0.025 0.000 1.470 127 S CB -1.039 62.176 63.200 0.024 0.000 1.248 127 S HN 0.352 nan 8.310 nan 0.000 0.662 128 N N -0.620 118.094 118.700 0.024 0.000 2.708 128 N HA 0.618 5.363 4.740 0.009 0.000 0.257 128 N C 0.617 176.140 175.510 0.023 0.000 1.373 128 N CA -0.180 52.882 53.050 0.021 0.000 0.843 128 N CB 0.795 39.295 38.487 0.021 0.000 1.503 128 N HN 0.763 nan 8.380 nan 0.000 0.504 129 G N -0.877 107.934 108.800 0.019 0.000 2.179 129 G HA2 -0.345 3.620 3.960 0.009 0.000 0.260 129 G HA3 -0.345 3.620 3.960 0.009 0.000 0.260 129 G C 0.917 175.827 174.900 0.016 0.000 0.977 129 G CA 0.702 45.814 45.100 0.020 0.000 0.641 129 G HN 0.635 nan 8.290 nan 0.000 0.533 130 S N 0.484 116.189 115.700 0.010 0.000 2.359 130 S HA -0.095 4.381 4.470 0.009 0.000 0.224 130 S C 1.879 176.483 174.600 0.006 0.000 1.035 130 S CA 1.778 59.979 58.200 0.002 0.000 1.018 130 S CB -0.286 62.909 63.200 -0.008 0.000 0.876 130 S HN 0.541 nan 8.310 nan 0.000 0.448 131 D N 1.285 121.690 120.400 0.008 0.000 2.097 131 D HA -0.037 4.608 4.640 0.009 0.000 0.195 131 D C 1.773 178.090 176.300 0.028 0.000 0.989 131 D CA 0.909 54.916 54.000 0.012 0.000 0.827 131 D CB -0.644 40.161 40.800 0.009 0.000 0.966 131 D HN 0.451 nan 8.370 nan 0.000 0.456 132 N N -0.164 118.556 118.700 0.032 0.000 2.166 132 N HA -0.109 4.636 4.740 0.009 0.000 0.186 132 N C 1.808 177.368 175.510 0.083 0.000 1.019 132 N CA 0.525 53.605 53.050 0.049 0.000 0.856 132 N CB 0.265 38.771 38.487 0.031 0.000 0.993 132 N HN -0.002 nan 8.380 nan 0.000 0.426 133 V N 1.096 121.051 119.914 0.068 0.000 2.379 133 V HA -0.197 3.929 4.120 0.009 0.000 0.245 133 V C 2.515 178.679 176.094 0.118 0.000 1.044 133 V CA 1.937 64.298 62.300 0.102 0.000 1.036 133 V CB -0.518 31.336 31.823 0.052 0.000 0.664 133 V HN 0.428 nan 8.190 nan 0.000 0.453 134 S N -0.076 115.661 115.700 0.061 0.000 2.382 134 S HA -0.240 4.236 4.470 0.009 0.000 0.228 134 S C 1.797 176.428 174.600 0.051 0.000 1.027 134 S CA 1.657 59.880 58.200 0.039 0.000 0.991 134 S CB -0.459 62.739 63.200 -0.003 0.000 0.823 134 S HN 0.699 nan 8.310 nan 0.000 0.469 135 E N -0.039 120.198 120.200 0.061 0.000 2.072 135 E HA -0.097 4.258 4.350 0.009 0.000 0.191 135 E C 1.869 178.521 176.600 0.086 0.000 0.985 135 E CA 1.224 57.655 56.400 0.052 0.000 0.801 135 E CB -0.302 29.428 29.700 0.050 0.000 0.750 135 E HN 0.698 nan 8.360 nan 0.000 0.452 136 Y N 1.377 121.697 120.300 0.032 0.000 2.145 136 Y HA -0.185 4.369 4.550 0.008 0.000 0.286 136 Y C 1.864 177.821 175.900 0.095 0.000 1.145 136 Y CA 1.359 59.487 58.100 0.048 0.000 1.148 136 Y CB -0.227 38.260 38.460 0.046 0.000 0.981 136 Y HN -0.052 nan 8.280 nan 0.000 0.507 137 L N -0.067 121.185 121.223 0.048 0.000 2.046 137 L HA -0.224 4.121 4.340 0.009 0.000 0.208 137 L C 2.780 179.741 176.870 0.153 0.000 1.077 137 L CA 1.724 56.635 54.840 0.117 0.000 0.747 137 L CB -0.606 41.560 42.059 0.178 0.000 0.896 137 L HN 0.166 nan 8.230 nan 0.000 0.432 138 R N 0.362 120.904 120.500 0.069 0.000 2.070 138 R HA -0.192 4.153 4.340 0.009 0.000 0.233 138 R C 1.889 178.206 176.300 0.029 0.000 1.137 138 R CA 2.097 58.230 56.100 0.054 0.000 0.945 138 R CB -0.222 30.073 30.300 -0.008 0.000 0.845 138 R HN 0.323 nan 8.270 nan 0.000 0.430 139 D N 0.608 120.977 120.400 -0.052 0.000 2.117 139 D HA -0.165 4.481 4.640 0.009 0.000 0.197 139 D C 2.011 178.320 176.300 0.015 0.000 0.987 139 D CA 1.072 55.044 54.000 -0.047 0.000 0.829 139 D CB -0.128 40.638 40.800 -0.057 0.000 0.961 139 D HN 0.228 nan 8.370 nan 0.000 0.460 140 I N 0.364 120.823 120.570 -0.186 0.000 2.113 140 I HA -0.229 3.947 4.170 0.009 0.000 0.238 140 I C 2.383 178.381 176.117 -0.198 0.000 1.070 140 I CA 1.081 62.204 61.300 -0.294 0.000 1.332 140 I CB -1.219 36.408 38.000 -0.622 0.000 1.044 140 I HN -0.059 nan 8.210 nan 0.000 0.402 141 F N 0.899 120.873 119.950 0.040 0.000 2.234 141 F HA -0.161 4.371 4.527 0.007 0.000 0.299 141 F C 2.977 178.869 175.800 0.153 0.000 1.087 141 F CA 1.538 59.601 58.000 0.105 0.000 1.340 141 F CB -0.772 38.282 39.000 0.090 0.000 1.031 141 F HN 0.047 nan 8.300 nan 0.000 0.500 142 S N -1.055 114.823 115.700 0.297 0.000 2.368 142 S HA -0.185 4.291 4.470 0.009 0.000 0.224 142 S C 1.105 175.940 174.600 0.392 0.000 1.029 142 S CA 0.225 58.611 58.200 0.311 0.000 0.988 142 S CB -0.583 62.770 63.200 0.254 0.000 0.838 142 S HN 0.266 nan 8.310 nan 0.000 0.462 146 G N 0.114 109.029 108.800 0.192 0.000 2.483 146 G HA2 0.447 4.413 3.960 0.009 0.000 0.248 146 G HA3 0.447 4.413 3.960 0.009 0.000 0.248 146 G C -0.157 174.865 174.900 0.203 0.000 1.248 146 G CA -0.106 45.086 45.100 0.153 0.000 0.838 146 G HN 0.336 nan 8.290 nan 0.000 0.566 147 Q N 0.988 120.884 119.800 0.160 0.000 2.296 147 Q HA 0.233 4.579 4.340 0.009 0.000 0.257 147 Q C -0.139 175.978 176.000 0.195 0.000 0.942 147 Q CA -0.873 55.028 55.803 0.162 0.000 0.939 147 Q CB 0.741 29.551 28.738 0.119 0.000 1.198 147 Q HN 0.291 nan 8.270 nan 0.000 0.429 148 I N 6.449 127.119 120.570 0.167 0.000 2.372 148 I HA -0.096 4.080 4.170 0.009 0.000 0.298 148 I C 1.018 177.240 176.117 0.175 0.000 1.137 148 I CA 0.294 61.684 61.300 0.149 0.000 1.314 148 I CB -0.205 37.853 38.000 0.097 0.000 1.444 148 I HN 0.832 nan 8.210 nan 0.000 0.541 149 L N 6.749 128.110 121.223 0.230 0.000 2.056 149 L HA 0.001 4.347 4.340 0.009 0.000 0.207 149 L C 0.440 177.450 176.870 0.233 0.000 1.078 149 L CA 1.798 56.783 54.840 0.242 0.000 0.749 149 L CB -0.238 41.967 42.059 0.243 0.000 0.901 149 L HN 0.745 nan 8.230 nan 0.000 0.433 150 H N -1.539 117.568 119.070 0.061 0.000 3.060 150 H HA 0.480 5.043 4.556 0.012 0.000 0.330 150 H C -1.542 173.794 175.328 0.014 0.000 1.305 150 H CA -0.775 55.291 56.048 0.031 0.000 1.209 150 H CB 0.843 30.617 29.762 0.019 0.000 1.913 150 H HN 0.184 nan 8.280 nan 0.000 0.534 151 Q N 2.439 121.941 119.800 -0.497 0.000 2.347 151 Q HA 0.629 4.974 4.340 0.009 0.000 0.271 151 Q C -1.343 174.435 176.000 -0.370 0.000 1.064 151 Q CA -1.251 54.379 55.803 -0.289 0.000 0.800 151 Q CB 3.540 32.172 28.738 -0.177 0.000 1.304 151 Q HN 0.323 nan 8.270 nan 0.000 0.438 152 V N 1.264 121.084 119.914 -0.156 0.000 2.588 152 V HA 0.488 4.613 4.120 0.009 0.000 0.304 152 V C -0.706 175.334 176.094 -0.090 0.000 1.042 152 V CA -0.582 61.658 62.300 -0.099 0.000 0.877 152 V CB 2.143 33.951 31.823 -0.024 0.000 0.996 152 V HN 0.737 nan 8.190 nan 0.000 0.425 153 S N 5.206 120.853 115.700 -0.088 0.000 2.707 153 S HA 0.657 5.133 4.470 0.009 0.000 0.312 153 S C -0.517 174.022 174.600 -0.101 0.000 1.116 153 S CA -0.348 57.803 58.200 -0.081 0.000 1.078 153 S CB 0.938 64.103 63.200 -0.058 0.000 0.997 153 S HN 0.532 nan 8.310 nan 0.000 0.477 154 I N 3.353 123.837 120.570 -0.143 0.000 2.437 154 I HA 0.495 4.671 4.170 0.009 0.000 0.298 154 I C 0.358 176.413 176.117 -0.104 0.000 0.984 154 I CA -0.357 60.825 61.300 -0.197 0.000 1.214 154 I CB 1.855 39.580 38.000 -0.458 0.000 1.365 154 I HN 0.576 nan 8.210 nan 0.000 0.469 155 T N 0.354 114.868 114.554 -0.066 0.000 2.900 155 T HA 0.237 4.592 4.350 0.009 0.000 0.295 155 T C 0.297 175.009 174.700 0.020 0.000 1.044 155 T CA -0.857 61.237 62.100 -0.009 0.000 0.995 155 T CB 1.765 70.629 68.868 -0.005 0.000 1.072 155 T HN 0.549 nan 8.240 nan 0.000 0.473 156 N N 1.387 120.117 118.700 0.050 0.000 2.289 156 N HA -0.120 4.625 4.740 0.009 0.000 0.184 156 N C 1.785 177.321 175.510 0.043 0.000 1.016 156 N CA 1.679 54.768 53.050 0.065 0.000 0.872 156 N CB -0.335 38.192 38.487 0.067 0.000 0.973 156 N HN 0.583 nan 8.380 nan 0.000 0.433 157 S N -0.369 115.349 115.700 0.030 0.000 2.382 157 S HA -0.019 4.457 4.470 0.009 0.000 0.228 157 S C 1.001 175.612 174.600 0.018 0.000 1.027 157 S CA 0.811 59.024 58.200 0.022 0.000 0.991 157 S CB -0.040 63.169 63.200 0.016 0.000 0.823 157 S HN 0.354 nan 8.310 nan 0.000 0.469 158 L N 1.706 122.936 121.223 0.012 0.000 3.168 158 L HA 0.280 4.626 4.340 0.009 0.000 0.277 158 L C 1.339 178.212 176.870 0.005 0.000 1.308 158 L CA -0.295 54.549 54.840 0.006 0.000 0.976 158 L CB 0.169 42.225 42.059 -0.005 0.000 1.383 158 L HN 0.259 nan 8.230 nan 0.000 0.572 159 K N -1.595 118.822 120.400 0.028 0.000 2.209 159 K HA -0.155 4.171 4.320 0.009 0.000 0.204 159 K C 0.691 177.321 176.600 0.050 0.000 1.048 159 K CA 1.322 57.642 56.287 0.055 0.000 0.940 159 K CB 0.016 32.577 32.500 0.101 0.000 0.729 159 K HN 0.182 nan 8.250 nan 0.000 0.451 160 D N 1.646 122.068 120.400 0.035 0.000 2.309 160 D HA -0.100 4.546 4.640 0.009 0.000 0.212 160 D C 1.771 178.085 176.300 0.023 0.000 0.968 160 D CA 1.128 55.147 54.000 0.032 0.000 0.882 160 D CB 0.002 40.816 40.800 0.025 0.000 0.918 160 D HN 0.635 nan 8.370 nan 0.000 0.503 161 I N -3.421 117.154 120.570 0.008 0.000 3.956 161 I HA 0.335 4.511 4.170 0.009 0.000 0.333 161 I C 1.948 178.052 176.117 -0.021 0.000 1.302 161 I CA -0.233 61.066 61.300 -0.001 0.000 1.122 161 I CB 0.244 38.241 38.000 -0.004 0.000 1.013 161 I HN -0.245 nan 8.210 nan 0.000 0.405 162 A N 1.859 124.659 122.820 -0.034 0.000 1.892 162 A HA -0.214 4.112 4.320 0.009 0.000 0.218 162 A C 2.299 179.857 177.584 -0.044 0.000 1.188 162 A CA 2.003 53.980 52.037 -0.100 0.000 0.631 162 A CB -0.569 18.368 19.000 -0.104 0.000 0.822 162 A HN 0.498 nan 8.150 nan 0.000 0.447 163 E N -0.341 119.871 120.200 0.019 0.000 2.058 163 E HA -0.173 4.182 4.350 0.009 0.000 0.194 163 E C 2.404 178.992 176.600 -0.019 0.000 0.997 163 E CA 1.347 57.757 56.400 0.017 0.000 0.801 163 E CB -0.579 29.139 29.700 0.030 0.000 0.746 163 E HN 0.565 nan 8.360 nan 0.000 0.450 164 A N 1.055 123.868 122.820 -0.010 0.000 1.933 164 A HA -0.236 4.090 4.320 0.009 0.000 0.218 164 A C 2.123 179.690 177.584 -0.028 0.000 1.175 164 A CA 1.618 53.649 52.037 -0.010 0.000 0.628 164 A CB -0.496 18.513 19.000 0.015 0.000 0.814 164 A HN 0.253 nan 8.150 nan 0.000 0.444 165 Q N -0.410 119.372 119.800 -0.030 0.000 2.084 165 Q HA 0.001 4.347 4.340 0.009 0.000 0.202 165 Q C 0.639 176.613 176.000 -0.043 0.000 0.978 165 Q CA 0.524 56.315 55.803 -0.020 0.000 0.844 165 Q CB -0.320 28.392 28.738 -0.044 0.000 0.898 165 Q HN 0.628 nan 8.270 nan 0.000 0.426 169 A N 0.275 122.904 122.820 -0.319 0.000 1.898 169 A HA -0.092 4.234 4.320 0.009 0.000 0.216 169 A C 2.143 179.592 177.584 -0.224 0.000 1.181 169 A CA 2.214 54.075 52.037 -0.295 0.000 0.620 169 A CB -0.945 18.037 19.000 -0.030 0.000 0.819 169 A HN 0.289 nan 8.150 nan 0.000 0.442 170 T N -0.823 113.579 114.554 -0.253 0.000 2.788 170 T HA -0.152 4.203 4.350 0.009 0.000 0.268 170 T C 1.700 176.320 174.700 -0.133 0.000 1.044 170 T CA 1.738 63.714 62.100 -0.206 0.000 1.139 170 T CB -0.457 68.251 68.868 -0.267 0.000 0.867 170 T HN 0.541 nan 8.240 nan 0.000 0.454 171 Y N 1.766 122.003 120.300 -0.105 0.000 2.181 171 Y HA -0.030 4.526 4.550 0.009 0.000 0.288 171 Y C 2.447 178.276 175.900 -0.118 0.000 1.146 171 Y CA 0.241 58.282 58.100 -0.099 0.000 1.164 171 Y CB -0.455 37.945 38.460 -0.099 0.000 0.982 171 Y HN 0.057 nan 8.280 nan 0.000 0.515 172 K N 0.261 120.649 120.400 -0.021 0.000 2.057 172 K HA -0.112 4.214 4.320 0.009 0.000 0.207 172 K C 2.189 178.745 176.600 -0.072 0.000 1.049 172 K CA 1.186 57.430 56.287 -0.072 0.000 0.931 172 K CB -0.800 31.612 32.500 -0.146 0.000 0.714 172 K HN 0.368 nan 8.250 nan 0.000 0.440 173 I N 1.319 121.851 120.570 -0.063 0.000 2.226 173 I HA -0.266 3.910 4.170 0.009 0.000 0.245 173 I C 2.143 178.229 176.117 -0.052 0.000 1.100 173 I CA 1.317 62.584 61.300 -0.055 0.000 1.374 173 I CB -0.226 37.756 38.000 -0.029 0.000 1.057 173 I HN 0.233 nan 8.210 nan 0.000 0.413 174 E N 0.545 120.735 120.200 -0.016 0.000 2.153 174 E HA -0.235 4.121 4.350 0.009 0.000 0.194 174 E C 1.599 178.184 176.600 -0.026 0.000 0.988 174 E CA 1.152 57.552 56.400 -0.000 0.000 0.811 174 E CB -0.086 29.644 29.700 0.050 0.000 0.746 174 E HN 0.468 nan 8.360 nan 0.000 0.466 175 D N 0.106 120.479 120.400 -0.045 0.000 2.178 175 D HA -0.104 4.542 4.640 0.009 0.000 0.202 175 D C 1.959 178.189 176.300 -0.117 0.000 0.974 175 D CA 0.655 54.614 54.000 -0.068 0.000 0.841 175 D CB 0.120 40.878 40.800 -0.070 0.000 0.953 175 D HN 0.049 nan 8.370 nan 0.000 0.478 176 V N 0.921 120.724 119.914 -0.185 0.000 2.407 176 V HA -0.141 3.985 4.120 0.009 0.000 0.245 176 V C 2.601 178.622 176.094 -0.122 0.000 1.041 176 V CA 0.814 62.942 62.300 -0.288 0.000 1.040 176 V CB -0.259 31.270 31.823 -0.490 0.000 0.671 176 V HN 0.171 nan 8.190 nan 0.000 0.455 177 L N -0.352 120.831 121.223 -0.067 0.000 2.131 177 L HA -0.144 4.201 4.340 0.009 0.000 0.210 177 L C 2.313 179.179 176.870 -0.006 0.000 1.092 177 L CA 1.241 56.073 54.840 -0.014 0.000 0.759 177 L CB -0.405 41.654 42.059 -0.001 0.000 0.903 177 L HN 0.303 nan 8.230 nan 0.000 0.435 178 E N 0.014 120.204 120.200 -0.017 0.000 2.502 178 E HA 0.060 4.415 4.350 0.009 0.000 0.194 178 E C 1.356 177.953 176.600 -0.005 0.000 1.062 178 E CA 0.557 56.953 56.400 -0.008 0.000 0.867 178 E CB -0.010 29.682 29.700 -0.012 0.000 0.888 178 E HN 0.395 nan 8.360 nan 0.000 0.510 179 G N 0.938 109.732 108.800 -0.009 0.000 2.153 179 G HA2 -0.403 3.562 3.960 0.009 0.000 0.252 179 G HA3 -0.403 3.562 3.960 0.009 0.000 0.252 179 G C 0.977 175.880 174.900 0.005 0.000 0.994 179 G CA 0.806 45.912 45.100 0.011 0.000 0.698 179 G HN 0.350 nan 8.290 nan 0.000 0.521 180 K N -0.835 119.553 120.400 -0.021 0.000 2.243 180 K HA 0.262 4.588 4.320 0.009 0.000 0.201 180 K C 1.047 177.638 176.600 -0.016 0.000 1.051 180 K CA 0.640 56.917 56.287 -0.018 0.000 0.970 180 K CB 0.365 32.848 32.500 -0.029 0.000 0.755 180 K HN 0.517 nan 8.250 nan 0.000 0.465 181 I N 2.048 122.586 120.570 -0.053 0.000 2.378 181 I HA 0.184 4.359 4.170 0.009 0.000 0.291 181 I C -0.382 175.780 176.117 0.076 0.000 0.992 181 I CA -0.912 60.364 61.300 -0.040 0.000 1.154 181 I CB 1.471 39.362 38.000 -0.182 0.000 1.315 181 I HN -0.170 nan 8.210 nan 0.000 0.448 182 K N 5.008 125.551 120.400 0.237 0.000 2.203 182 K HA 0.313 4.638 4.320 0.009 0.000 0.251 182 K C -0.784 176.153 176.600 0.562 0.000 0.944 182 K CA -1.028 55.518 56.287 0.430 0.000 0.829 182 K CB 1.910 34.583 32.500 0.289 0.000 1.125 182 K HN 0.378 nan 8.250 nan 0.000 0.430 183 Y N 2.380 122.951 120.300 0.452 0.000 2.805 183 Y HA -0.093 4.462 4.550 0.009 0.000 0.331 183 Y C -0.438 175.560 175.900 0.164 0.000 1.241 183 Y CA 0.975 59.113 58.100 0.064 0.000 1.546 183 Y CB 0.350 38.606 38.460 -0.340 0.000 1.248 183 Y HN 0.313 nan 8.280 nan 0.000 0.559 184 K N 5.048 125.139 120.400 -0.514 0.000 2.535 184 K HA 0.255 4.580 4.320 0.009 0.000 0.250 184 K C -0.546 175.690 176.600 -0.607 0.000 0.948 184 K CA -0.820 55.219 56.287 -0.413 0.000 0.796 184 K CB 1.528 33.962 32.500 -0.109 0.000 1.216 184 K HN 0.707 nan 8.250 nan 0.000 0.432 185 T N -0.703 113.521 114.554 -0.550 0.000 2.898 185 T HA 0.204 4.559 4.350 0.009 0.000 0.301 185 T C 0.700 175.310 174.700 -0.151 0.000 1.049 185 T CA -0.451 61.432 62.100 -0.361 0.000 1.095 185 T CB 0.851 69.565 68.868 -0.256 0.000 0.976 185 T HN 0.602 nan 8.240 nan 0.000 0.539 186 T N -1.098 113.424 114.554 -0.053 0.000 2.936 186 T HA 0.335 4.691 4.350 0.009 0.000 0.282 186 T C 0.792 175.525 174.700 0.054 0.000 1.003 186 T CA -0.570 61.545 62.100 0.025 0.000 1.005 186 T CB 1.409 70.332 68.868 0.091 0.000 1.097 186 T HN 0.604 nan 8.240 nan 0.000 0.532 187 D N -0.792 119.653 120.400 0.074 0.000 2.149 187 D HA -0.175 4.471 4.640 0.009 0.000 0.198 187 D C 1.571 177.940 176.300 0.115 0.000 0.990 187 D CA 1.396 55.442 54.000 0.077 0.000 0.839 187 D CB -0.407 40.439 40.800 0.076 0.000 0.948 187 D HN 0.685 nan 8.370 nan 0.000 0.460 188 Y N 0.890 121.218 120.300 0.047 0.000 2.165 188 Y HA -0.206 4.352 4.550 0.013 0.000 0.286 188 Y C 2.160 178.117 175.900 0.096 0.000 1.155 188 Y CA 1.857 60.004 58.100 0.078 0.000 1.164 188 Y CB -0.246 38.266 38.460 0.087 0.000 0.978 188 Y HN 0.055 nan 8.280 nan 0.000 0.513 189 Q N -0.352 119.511 119.800 0.106 0.000 2.083 189 Q HA -0.157 4.189 4.340 0.009 0.000 0.198 189 Q C 2.098 178.061 176.000 -0.062 0.000 0.969 189 Q CA 1.319 57.125 55.803 0.005 0.000 0.838 189 Q CB -0.034 28.746 28.738 0.069 0.000 0.900 189 Q HN 0.461 nan 8.270 nan 0.000 0.436 190 E N 0.747 120.926 120.200 -0.034 0.000 2.106 190 E HA -0.140 4.216 4.350 0.009 0.000 0.192 190 E C 1.920 178.555 176.600 0.057 0.000 0.984 190 E CA 0.979 57.378 56.400 -0.002 0.000 0.806 190 E CB -0.040 29.662 29.700 0.003 0.000 0.750 190 E HN 0.292 nan 8.360 nan 0.000 0.458 191 R N 0.406 120.910 120.500 0.006 0.000 2.075 191 R HA -0.005 4.341 4.340 0.009 0.000 0.232 191 R C 2.338 178.625 176.300 -0.021 0.000 1.126 191 R CA 1.114 57.212 56.100 -0.004 0.000 0.963 191 R CB -0.294 29.997 30.300 -0.015 0.000 0.858 191 R HN 0.089 nan 8.270 nan 0.000 0.435 192 A N 0.540 123.311 122.820 -0.082 0.000 1.933 192 A HA -0.225 4.100 4.320 0.009 0.000 0.218 192 A C 1.954 179.606 177.584 0.112 0.000 1.175 192 A CA 1.214 53.223 52.037 -0.047 0.000 0.628 192 A CB -0.642 18.223 19.000 -0.224 0.000 0.814 192 A HN 0.459 nan 8.150 nan 0.000 0.444 193 Y N 0.459 120.774 120.300 0.025 0.000 2.089 193 Y HA -0.221 4.334 4.550 0.009 0.000 0.282 193 Y C 2.502 178.461 175.900 0.099 0.000 1.139 193 Y CA 2.207 60.346 58.100 0.065 0.000 1.123 193 Y CB -0.400 37.897 38.460 -0.273 0.000 0.980 193 Y HN 0.304 nan 8.280 nan 0.000 0.493 194 Q N -0.241 119.490 119.800 -0.115 0.000 2.135 194 Q HA -0.156 4.190 4.340 0.009 0.000 0.204 194 Q C 2.210 178.117 176.000 -0.155 0.000 0.981 194 Q CA 2.163 57.849 55.803 -0.195 0.000 0.856 194 Q CB -0.951 27.764 28.738 -0.039 0.000 0.902 194 Q HN 0.532 nan 8.270 nan 0.000 0.425 195 T N 1.777 116.278 114.554 -0.088 0.000 2.708 195 T HA -0.071 4.285 4.350 0.009 0.000 0.266 195 T C 2.063 176.669 174.700 -0.155 0.000 1.037 195 T CA 0.731 62.777 62.100 -0.090 0.000 1.146 195 T CB -0.237 68.606 68.868 -0.042 0.000 0.865 195 T HN 0.156 nan 8.240 nan 0.000 0.435 196 L N 0.696 121.826 121.223 -0.154 0.000 2.093 196 L HA -0.083 4.263 4.340 0.009 0.000 0.208 196 L C 2.739 179.285 176.870 -0.540 0.000 1.085 196 L CA 1.300 55.954 54.840 -0.311 0.000 0.755 196 L CB -0.372 41.578 42.059 -0.180 0.000 0.904 196 L HN 0.246 nan 8.230 nan 0.000 0.435 197 K N 0.542 120.678 120.400 -0.441 0.000 2.063 197 K HA -0.211 4.115 4.320 0.009 0.000 0.208 197 K C 2.110 178.578 176.600 -0.220 0.000 1.048 197 K CA 1.416 57.471 56.287 -0.385 0.000 0.928 197 K CB -0.120 32.269 32.500 -0.184 0.000 0.713 197 K HN 0.249 nan 8.250 nan 0.000 0.442 198 L N 0.793 121.893 121.223 -0.204 0.000 2.079 198 L HA -0.199 4.147 4.340 0.009 0.000 0.210 198 L C 2.396 179.140 176.870 -0.211 0.000 1.081 198 L CA 1.117 55.861 54.840 -0.160 0.000 0.752 198 L CB -0.325 41.658 42.059 -0.125 0.000 0.896 198 L HN 0.254 nan 8.230 nan 0.000 0.433 199 I N -0.530 119.854 120.570 -0.309 0.000 2.193 199 I HA -0.262 3.914 4.170 0.009 0.000 0.240 199 I C 2.247 177.975 176.117 -0.648 0.000 1.084 199 I CA 1.163 62.232 61.300 -0.386 0.000 1.365 199 I CB -0.187 37.554 38.000 -0.431 0.000 1.064 199 I HN 0.169 nan 8.210 nan 0.000 0.410 200 L N 0.941 121.661 121.223 -0.837 0.000 2.362 200 L HA -0.158 4.188 4.340 0.009 0.000 0.219 200 L C 2.974 179.642 176.870 -0.337 0.000 1.134 200 L CA 1.205 55.481 54.840 -0.940 0.000 0.807 200 L CB -1.024 40.425 42.059 -1.018 0.000 0.927 200 L HN 0.352 nan 8.230 nan 0.000 0.447 201 E N 0.327 120.388 120.200 -0.232 0.000 2.204 201 E HA -0.164 4.192 4.350 0.009 0.000 0.194 201 E C 1.662 178.152 176.600 -0.184 0.000 0.989 201 E CA 1.275 57.508 56.400 -0.278 0.000 0.824 201 E CB -0.478 29.082 29.700 -0.233 0.000 0.756 201 E HN 0.533 nan 8.360 nan 0.000 0.477 202 N N -0.617 118.023 118.700 -0.100 0.000 2.280 202 N HA 0.058 4.803 4.740 0.009 0.000 0.192 202 N C -0.519 175.065 175.510 0.125 0.000 1.109 202 N CA -0.092 52.956 53.050 -0.003 0.000 0.855 202 N CB 0.134 38.624 38.487 0.005 0.000 0.974 202 N HN 0.332 nan 8.380 nan 0.000 0.482 203 Y N 1.773 121.989 120.300 -0.140 0.000 2.357 203 Y HA 0.024 4.580 4.550 0.009 0.000 0.340 203 Y C 1.071 176.945 175.900 -0.042 0.000 1.260 203 Y CA -1.295 56.728 58.100 -0.129 0.000 1.425 203 Y CB 0.057 38.347 38.460 -0.284 0.000 1.326 203 Y HN -0.009 nan 8.280 nan 0.000 0.580 204 D N -0.392 120.077 120.400 0.116 0.000 2.449 204 D HA -0.009 4.637 4.640 0.009 0.000 0.236 204 D C 0.767 177.158 176.300 0.151 0.000 1.149 204 D CA 0.552 54.614 54.000 0.104 0.000 0.878 204 D CB 0.891 41.745 40.800 0.089 0.000 1.198 204 D HN 0.492 nan 8.370 nan 0.000 0.446 205 S N 1.785 117.545 115.700 0.101 0.000 2.442 205 S HA -0.113 4.362 4.470 0.009 0.000 0.236 205 S C 1.177 175.858 174.600 0.134 0.000 1.007 205 S CA 0.625 58.886 58.200 0.101 0.000 0.965 205 S CB -0.079 63.157 63.200 0.061 0.000 0.773 205 S HN 0.529 nan 8.310 nan 0.000 0.504 206 E N 0.416 120.700 120.200 0.139 0.000 2.474 206 E HA 0.051 4.407 4.350 0.009 0.000 0.194 206 E C 0.354 177.072 176.600 0.197 0.000 1.041 206 E CA 0.046 56.530 56.400 0.141 0.000 0.874 206 E CB -0.242 29.515 29.700 0.096 0.000 0.914 206 E HN 0.508 nan 8.360 nan 0.000 0.498 207 H N 0.782 119.941 119.070 0.148 0.000 3.046 207 H HA -0.078 4.484 4.556 0.009 0.000 0.303 207 H C 0.935 176.422 175.328 0.265 0.000 1.002 207 H CA 0.051 56.223 56.048 0.208 0.000 1.460 207 H CB 0.071 29.971 29.762 0.230 0.000 1.493 207 H HN 0.040 nan 8.280 nan 0.000 0.559 208 F N 5.052 125.083 119.950 0.134 0.000 2.087 208 F HA -0.278 4.254 4.527 0.009 0.000 0.299 208 F C 1.920 177.970 175.800 0.417 0.000 1.100 208 F CA 2.162 60.300 58.000 0.231 0.000 1.226 208 F CB 0.167 39.235 39.000 0.113 0.000 0.983 208 F HN 0.666 nan 8.300 nan 0.000 0.479 209 E N 0.344 120.898 120.200 0.589 0.000 2.077 209 E HA -0.194 4.162 4.350 0.009 0.000 0.193 209 E C 1.254 178.000 176.600 0.242 0.000 0.989 209 E CA 0.832 57.449 56.400 0.362 0.000 0.800 209 E CB -0.230 29.742 29.700 0.454 0.000 0.746 209 E HN 0.367 nan 8.360 nan 0.000 0.452 213 W N 2.738 124.041 121.300 0.005 0.000 2.363 213 W HA -0.032 4.633 4.660 0.008 0.000 0.296 213 W C 2.131 178.584 176.519 -0.110 0.000 1.212 213 W CA 2.463 59.677 57.345 -0.218 0.000 1.260 213 W CB -0.287 28.770 29.460 -0.672 0.000 1.131 213 W HN 0.280 nan 8.180 nan 0.000 0.530 214 E N -0.306 120.102 120.200 0.346 0.000 2.047 214 E HA -0.203 4.152 4.350 0.009 0.000 0.191 214 E C 1.962 178.639 176.600 0.130 0.000 0.987 214 E CA 1.110 57.712 56.400 0.336 0.000 0.799 214 E CB -0.273 29.610 29.700 0.305 0.000 0.752 214 E HN -0.021 nan 8.360 nan 0.000 0.449 215 K N 0.941 121.359 120.400 0.029 0.000 2.147 215 K HA -0.074 4.252 4.320 0.009 0.000 0.205 215 K C 1.546 178.081 176.600 -0.107 0.000 1.049 215 K CA 1.018 57.273 56.287 -0.053 0.000 0.936 215 K CB 0.251 32.686 32.500 -0.109 0.000 0.722 215 K HN -0.134 nan 8.250 nan 0.000 0.446 216 K N 0.098 120.392 120.400 -0.177 0.000 2.404 216 K HA 0.162 4.488 4.320 0.009 0.000 0.194 216 K C -0.313 176.377 176.600 0.149 0.000 1.023 216 K CA 0.058 56.285 56.287 -0.101 0.000 1.094 216 K CB 0.443 32.782 32.500 -0.269 0.000 0.841 216 K HN 0.123 nan 8.250 nan 0.000 0.523 217 R N 0.315 120.878 120.500 0.105 0.000 3.531 217 R HA -0.169 4.176 4.340 0.009 0.000 0.280 217 R C 0.886 177.327 176.300 0.236 0.000 1.130 217 R CA 0.173 56.384 56.100 0.185 0.000 0.757 217 R CB -2.418 27.971 30.300 0.148 0.000 1.218 217 R HN 0.156 nan 8.270 nan 0.000 0.454 218 L N -0.932 120.241 121.223 -0.083 0.000 2.291 218 L HA -0.075 4.270 4.340 0.009 0.000 0.214 218 L C 1.856 178.642 176.870 -0.140 0.000 1.120 218 L CA 1.125 55.619 54.840 -0.577 0.000 0.799 218 L CB -0.167 40.965 42.059 -1.544 0.000 0.925 218 L HN 0.159 nan 8.230 nan 0.000 0.446 219 F N 0.407 120.480 119.950 0.205 0.000 2.187 219 F HA -0.103 4.429 4.527 0.010 0.000 0.295 219 F C 1.455 177.354 175.800 0.165 0.000 1.091 219 F CA 0.576 58.714 58.000 0.229 0.000 1.308 219 F CB -0.260 38.852 39.000 0.187 0.000 1.030 219 F HN -0.025 nan 8.300 nan 0.000 0.487 220 E N 0.534 120.934 120.200 0.333 0.000 2.515 220 E HA 0.449 4.804 4.350 0.009 0.000 0.315 220 E C -0.419 176.310 176.600 0.215 0.000 1.523 220 E CA -0.067 56.470 56.400 0.228 0.000 1.704 220 E CB -0.179 29.624 29.700 0.170 0.000 1.395 220 E HN 0.196 nan 8.360 nan 0.000 0.490 221 A N 0.659 123.628 122.820 0.249 0.000 2.549 221 A HA 0.385 4.711 4.320 0.009 0.000 0.297 221 A C 0.016 177.747 177.584 0.246 0.000 1.061 221 A CA -0.820 51.359 52.037 0.237 0.000 0.690 221 A CB 1.127 20.300 19.000 0.290 0.000 1.287 221 A HN 0.344 nan 8.150 nan 0.000 0.402 222 N N -0.035 118.769 118.700 0.173 0.000 2.376 222 N HA 0.026 4.772 4.740 0.009 0.000 0.177 222 N C 0.544 176.172 175.510 0.198 0.000 1.024 222 N CA 1.077 54.223 53.050 0.161 0.000 0.893 222 N CB 0.154 38.699 38.487 0.097 0.000 0.980 222 N HN 0.803 nan 8.380 nan 0.000 0.439 223 S N -1.054 114.716 115.700 0.117 0.000 2.656 223 S HA 0.230 4.706 4.470 0.009 0.000 0.273 223 S C 0.232 174.522 174.600 -0.516 0.000 1.168 223 S CA -0.867 57.300 58.200 -0.054 0.000 0.817 223 S CB 1.388 64.571 63.200 -0.028 0.000 1.146 223 S HN -0.035 nan 8.310 nan 0.000 0.475 224 L N 1.281 121.983 121.223 -0.869 0.000 2.072 224 L HA 0.231 4.577 4.340 0.009 0.000 0.205 224 L C 2.470 179.191 176.870 -0.249 0.000 1.079 224 L CA 2.409 56.680 54.840 -0.949 0.000 0.752 224 L CB -0.956 40.520 42.059 -0.972 0.000 0.906 224 L HN 1.016 nan 8.230 nan 0.000 0.436 225 E N -0.615 119.513 120.200 -0.120 0.000 2.077 225 E HA -0.294 4.062 4.350 0.009 0.000 0.193 225 E C 2.121 178.848 176.600 0.211 0.000 0.989 225 E CA 1.407 57.867 56.400 0.101 0.000 0.800 225 E CB -0.166 29.580 29.700 0.077 0.000 0.746 225 E HN 0.663 nan 8.360 nan 0.000 0.452 226 E N -0.300 119.964 120.200 0.105 0.000 2.051 226 E HA -0.225 4.131 4.350 0.009 0.000 0.192 226 E C 1.768 178.419 176.600 0.085 0.000 0.991 226 E CA 1.365 57.830 56.400 0.108 0.000 0.799 226 E CB -0.343 29.395 29.700 0.063 0.000 0.748 226 E HN 0.454 nan 8.360 nan 0.000 0.449 227 W N 0.396 121.616 121.300 -0.134 0.000 2.321 227 W HA -0.307 4.359 4.660 0.009 0.000 0.306 227 W C 2.058 178.489 176.519 -0.146 0.000 1.217 227 W CA 2.152 59.394 57.345 -0.171 0.000 1.257 227 W CB -0.667 28.606 29.460 -0.312 0.000 1.145 227 W HN 0.235 nan 8.180 nan 0.000 0.509 228 Y N -0.574 119.599 120.300 -0.211 0.000 2.163 228 Y HA -0.258 4.298 4.550 0.011 0.000 0.288 228 Y C 2.043 177.599 175.900 -0.572 0.000 1.136 228 Y CA 2.351 60.125 58.100 -0.544 0.000 1.147 228 Y CB -1.161 37.113 38.460 -0.310 0.000 0.987 228 Y HN 0.013 nan 8.280 nan 0.000 0.509 229 Y N -1.481 118.677 120.300 -0.237 0.000 2.475 229 Y HA -0.019 4.536 4.550 0.009 0.000 0.289 229 Y C 2.209 177.937 175.900 -0.286 0.000 1.121 229 Y CA 0.994 58.931 58.100 -0.272 0.000 1.257 229 Y CB -0.108 38.318 38.460 -0.055 0.000 1.026 229 Y HN -0.020 nan 8.280 nan 0.000 0.555 230 V N -1.469 118.348 119.914 -0.162 0.000 3.307 230 V HA 0.038 4.164 4.120 0.009 0.000 0.253 230 V C 0.320 176.237 176.094 -0.295 0.000 1.149 230 V CA 0.605 62.804 62.300 -0.168 0.000 1.112 230 V CB 0.151 31.918 31.823 -0.093 0.000 0.777 230 V HN 0.060 nan 8.190 nan 0.000 0.464 231 E N 0.000 119.884 120.200 -0.527 0.000 2.725 231 E HA 0.000 4.356 4.350 0.009 0.000 0.291 231 E CA 0.000 56.023 56.400 -0.628 0.000 0.976 231 E CB 0.000 29.201 29.700 -0.832 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440