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 3c5y_1_F DATA FIRST_RESID -1 DATA SEQUENCE QGXKIALIIE NSQAAKNAVV HEALTTVAEP LGHKVFNYGX YTAEDKASLT DATA SEQUENCE YVXNGLLAGI LLNSGAADFV VTGXGTGXGS XLAANAXPGV FCGLVIDPTD DATA SEQUENCE AFLFGQINDG NAISXPYSKG FGWAAELNLQ DVYRKLFDGE RGLGYPRERA DATA SEQUENCE EIXRKNRGIL RELKDASCRD XLTVLKTVDQ DLLRAAIAGE KFAELFYPNC DATA SEQUENCE KDDAIANYLR SLD 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 -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.041 176.000 0.068 0.000 1.003 -1 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 -1 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 3 I N 2.572 123.281 120.570 0.231 0.000 2.330 3 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 3 I C 0.151 176.443 176.117 0.290 0.000 1.001 3 I CA -0.645 60.740 61.300 0.140 0.000 1.193 3 I CB 1.674 39.568 38.000 -0.177 0.000 1.345 3 I HN 0.572 nan 8.210 nan 0.000 0.461 4 A N 6.872 129.862 122.820 0.284 0.000 2.306 4 A HA 0.768 5.088 4.320 -0.000 0.000 0.314 4 A C -0.946 176.790 177.584 0.253 0.000 1.164 4 A CA -0.457 51.784 52.037 0.341 0.000 0.822 4 A CB 1.169 20.314 19.000 0.243 0.000 1.130 4 A HN 0.628 nan 8.150 nan 0.000 0.496 5 L N 3.015 124.395 121.223 0.262 0.000 2.333 5 L HA 0.764 5.104 4.340 -0.000 0.000 0.280 5 L C -1.051 175.903 176.870 0.139 0.000 1.004 5 L CA -0.185 54.754 54.840 0.166 0.000 0.820 5 L CB 1.037 43.160 42.059 0.107 0.000 1.247 5 L HN 0.578 nan 8.230 nan 0.000 0.416 6 I N 6.247 126.872 120.570 0.091 0.000 2.499 6 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 6 I C -1.075 175.062 176.117 0.033 0.000 1.048 6 I CA -0.573 60.754 61.300 0.044 0.000 1.062 6 I CB 1.945 39.957 38.000 0.021 0.000 1.238 6 I HN 0.364 nan 8.210 nan 0.000 0.426 7 I N 5.146 125.702 120.570 -0.023 0.000 2.466 7 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 7 I C -0.044 176.058 176.117 -0.026 0.000 1.026 7 I CA -0.617 60.666 61.300 -0.028 0.000 1.078 7 I CB 1.849 39.786 38.000 -0.105 0.000 1.249 7 I HN 0.615 nan 8.210 nan 0.000 0.429 8 E N 4.548 124.761 120.200 0.022 0.000 2.359 8 E HA 0.209 4.559 4.350 -0.000 0.000 0.255 8 E C 0.699 177.305 176.600 0.010 0.000 1.191 8 E CA -0.508 55.903 56.400 0.019 0.000 0.952 8 E CB 0.336 30.073 29.700 0.061 0.000 1.152 8 E HN 0.589 nan 8.360 nan 0.000 0.496 9 N N 0.091 118.797 118.700 0.009 0.000 2.223 9 N HA -0.273 4.467 4.740 -0.000 0.000 0.185 9 N C 1.372 176.891 175.510 0.016 0.000 1.016 9 N CA 1.661 54.714 53.050 0.005 0.000 0.863 9 N CB -0.333 38.154 38.487 0.000 0.000 0.983 9 N HN 0.465 nan 8.380 nan 0.000 0.429 10 S N -1.155 114.565 115.700 0.033 0.000 2.419 10 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 10 S C 1.416 176.031 174.600 0.025 0.000 1.016 10 S CA 0.689 58.910 58.200 0.035 0.000 0.974 10 S CB -0.145 63.085 63.200 0.050 0.000 0.786 10 S HN 0.342 nan 8.310 nan 0.000 0.492 11 Q N -0.157 119.655 119.800 0.020 0.000 2.171 11 Q HA 0.502 4.842 4.340 -0.000 0.000 0.218 11 Q C 1.811 177.783 176.000 -0.048 0.000 0.822 11 Q CA 0.563 56.361 55.803 -0.008 0.000 0.987 11 Q CB 0.195 28.947 28.738 0.023 0.000 1.144 11 Q HN 0.606 nan 8.270 nan 0.000 0.494 12 A N 1.298 124.101 122.820 -0.028 0.000 1.948 12 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 12 A C 2.182 179.751 177.584 -0.024 0.000 1.177 12 A CA 1.933 53.948 52.037 -0.036 0.000 0.636 12 A CB -0.405 18.584 19.000 -0.018 0.000 0.815 12 A HN 0.344 nan 8.150 nan 0.000 0.449 13 A N -0.737 122.078 122.820 -0.009 0.000 2.125 13 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 13 A C 1.926 179.511 177.584 0.002 0.000 1.156 13 A CA 1.575 53.618 52.037 0.010 0.000 0.671 13 A CB -0.305 18.708 19.000 0.022 0.000 0.794 13 A HN 0.568 nan 8.150 nan 0.000 0.459 14 K N -0.250 120.124 120.400 -0.044 0.000 2.404 14 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 14 K C 1.526 178.065 176.600 -0.103 0.000 1.023 14 K CA 0.145 56.385 56.287 -0.080 0.000 1.094 14 K CB -0.041 32.342 32.500 -0.196 0.000 0.841 14 K HN 0.512 nan 8.250 nan 0.000 0.523 15 N N 1.969 120.622 118.700 -0.078 0.000 2.104 15 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 15 N C 1.638 177.175 175.510 0.045 0.000 1.024 15 N CA 1.523 54.538 53.050 -0.058 0.000 0.853 15 N CB 0.095 38.547 38.487 -0.058 0.000 1.008 15 N HN 0.178 nan 8.380 nan 0.000 0.424 16 A N 0.843 123.709 122.820 0.077 0.000 1.902 16 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 16 A C 2.585 180.241 177.584 0.120 0.000 1.181 16 A CA 1.447 53.563 52.037 0.130 0.000 0.623 16 A CB -0.811 18.252 19.000 0.105 0.000 0.818 16 A HN 0.198 nan 8.150 nan 0.000 0.443 17 V N -0.430 119.538 119.914 0.091 0.000 2.343 17 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 17 V C 2.579 178.756 176.094 0.138 0.000 1.051 17 V CA 1.987 64.355 62.300 0.114 0.000 1.036 17 V CB -0.664 31.249 31.823 0.149 0.000 0.654 17 V HN 0.378 nan 8.190 nan 0.000 0.451 18 V N -0.347 119.622 119.914 0.092 0.000 2.358 18 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 18 V C 2.362 178.582 176.094 0.210 0.000 1.047 18 V CA 2.387 64.763 62.300 0.126 0.000 1.035 18 V CB -0.938 30.824 31.823 -0.101 0.000 0.658 18 V HN 0.698 nan 8.190 nan 0.000 0.452 19 H N -0.039 119.064 119.070 0.054 0.000 2.352 19 H HA -0.233 4.323 4.556 -0.000 0.000 0.299 19 H C 2.461 177.828 175.328 0.066 0.000 1.097 19 H CA 1.976 58.056 56.048 0.053 0.000 1.311 19 H CB 0.306 30.099 29.762 0.051 0.000 1.377 19 H HN 0.575 nan 8.280 nan 0.000 0.504 20 E N 0.188 120.386 120.200 -0.003 0.000 2.077 20 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 20 E C 2.371 178.991 176.600 0.032 0.000 0.989 20 E CA 0.899 57.263 56.400 -0.059 0.000 0.800 20 E CB -0.111 29.588 29.700 -0.002 0.000 0.746 20 E HN 0.540 nan 8.360 nan 0.000 0.452 21 A N 0.894 123.803 122.820 0.149 0.000 1.908 21 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 21 A C 2.110 179.896 177.584 0.337 0.000 1.181 21 A CA 1.338 53.533 52.037 0.264 0.000 0.627 21 A CB -0.594 18.624 19.000 0.363 0.000 0.818 21 A HN 0.385 nan 8.150 nan 0.000 0.445 22 L N 0.342 121.703 121.223 0.230 0.000 2.072 22 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 22 L C 2.733 179.578 176.870 -0.040 0.000 1.079 22 L CA 2.897 57.695 54.840 -0.069 0.000 0.752 22 L CB -1.025 40.910 42.059 -0.206 0.000 0.906 22 L HN 0.561 nan 8.230 nan 0.000 0.436 23 T N -5.157 109.359 114.554 -0.063 0.000 2.867 23 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 23 T C 1.780 176.461 174.700 -0.032 0.000 1.057 23 T CA 1.592 63.637 62.100 -0.092 0.000 1.136 23 T CB -1.089 67.657 68.868 -0.205 0.000 0.874 23 T HN 0.310 nan 8.240 nan 0.000 0.466 24 T N 1.524 116.080 114.554 0.003 0.000 2.759 24 T HA -0.028 4.321 4.350 -0.000 0.000 0.269 24 T C 1.991 176.734 174.700 0.072 0.000 1.042 24 T CA 1.289 63.409 62.100 0.034 0.000 1.140 24 T CB -0.389 68.511 68.868 0.053 0.000 0.864 24 T HN 0.294 nan 8.240 nan 0.000 0.455 25 V N 0.667 120.657 119.914 0.128 0.000 2.575 25 V HA 0.163 4.283 4.120 -0.000 0.000 0.242 25 V C 2.710 178.896 176.094 0.153 0.000 1.045 25 V CA 1.128 63.532 62.300 0.174 0.000 1.065 25 V CB -0.759 31.253 31.823 0.316 0.000 0.717 25 V HN 0.449 nan 8.190 nan 0.000 0.467 26 A N -0.102 122.782 122.820 0.106 0.000 1.897 26 A HA -0.171 4.148 4.320 -0.000 0.000 0.215 26 A C 2.109 179.727 177.584 0.057 0.000 1.181 26 A CA 1.616 53.710 52.037 0.095 0.000 0.620 26 A CB -0.395 18.536 19.000 -0.115 0.000 0.821 26 A HN 0.576 nan 8.150 nan 0.000 0.443 27 E N -0.375 119.824 120.200 -0.001 0.000 2.051 27 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 27 E C -0.653 175.918 176.600 -0.048 0.000 0.991 27 E CA 1.460 57.839 56.400 -0.035 0.000 0.799 27 E CB -0.908 28.763 29.700 -0.049 0.000 0.748 27 E HN 0.467 nan 8.360 nan 0.000 0.449 28 P HA -0.111 nan 4.420 nan 0.000 0.225 28 P C 0.905 178.170 177.300 -0.058 0.000 1.148 28 P CA 1.019 64.100 63.100 -0.031 0.000 0.779 28 P CB 0.066 31.764 31.700 -0.003 0.000 0.780 29 L N -2.436 118.734 121.223 -0.088 0.000 2.591 29 L HA 0.255 4.594 4.340 -0.000 0.000 0.228 29 L C 1.341 177.951 176.870 -0.434 0.000 1.133 29 L CA 0.646 55.374 54.840 -0.187 0.000 0.880 29 L CB -0.681 41.328 42.059 -0.082 0.000 1.033 29 L HN 0.119 nan 8.230 nan 0.000 0.450 30 G N -0.710 107.887 108.800 -0.338 0.000 2.131 30 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.223 30 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.223 30 G C 0.067 174.801 174.900 -0.276 0.000 0.990 30 G CA -0.480 44.448 45.100 -0.287 0.000 0.671 30 G HN 0.362 nan 8.290 nan 0.000 0.521 31 H N -0.214 118.827 119.070 -0.048 0.000 2.508 31 H HA 0.691 5.247 4.556 -0.000 0.000 0.344 31 H C -0.009 175.271 175.328 -0.080 0.000 1.192 31 H CA -0.236 55.771 56.048 -0.068 0.000 1.290 31 H CB 1.426 31.096 29.762 -0.152 0.000 1.571 31 H HN 0.080 nan 8.280 nan 0.000 0.555 32 K N 0.736 121.188 120.400 0.086 0.000 2.221 32 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 32 K C -0.895 175.636 176.600 -0.115 0.000 0.944 32 K CA -0.570 55.664 56.287 -0.088 0.000 0.823 32 K CB 1.904 34.331 32.500 -0.122 0.000 1.113 32 K HN 0.209 nan 8.250 nan 0.000 0.431 33 V N 4.231 123.985 119.914 -0.267 0.000 2.459 33 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 33 V C -1.045 174.871 176.094 -0.297 0.000 1.029 33 V CA -0.755 61.477 62.300 -0.113 0.000 0.874 33 V CB 0.762 32.580 31.823 -0.008 0.000 0.985 33 V HN 0.531 nan 8.190 nan 0.000 0.438 34 F N 3.119 123.104 119.950 0.058 0.000 2.403 34 F HA 0.443 4.970 4.527 -0.000 0.000 0.355 34 F C 0.384 176.175 175.800 -0.015 0.000 1.119 34 F CA -0.706 57.291 58.000 -0.004 0.000 1.007 34 F CB 1.233 40.251 39.000 0.031 0.000 1.194 34 F HN 0.399 nan 8.300 nan 0.000 0.443 35 N N 2.888 121.570 118.700 -0.031 0.000 2.437 35 N HA 0.097 4.837 4.740 -0.000 0.000 0.243 35 N C -0.056 175.454 175.510 0.001 0.000 1.041 35 N CA -0.111 52.880 53.050 -0.098 0.000 0.940 35 N CB 0.255 38.454 38.487 -0.479 0.000 1.133 35 N HN 0.486 nan 8.380 nan 0.000 0.506 36 Y N 2.330 122.634 120.300 0.006 0.000 2.490 36 Y HA 0.235 4.785 4.550 -0.000 0.000 0.281 36 Y C 1.740 177.481 175.900 -0.264 0.000 1.174 36 Y CA 0.713 58.822 58.100 0.013 0.000 1.295 36 Y CB -0.172 38.324 38.460 0.060 0.000 1.062 36 Y HN 0.734 nan 8.280 nan 0.000 0.522 40 T N -1.941 112.696 114.554 0.137 0.000 2.864 40 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 40 T C 0.719 175.448 174.700 0.048 0.000 1.166 40 T CA -0.216 61.932 62.100 0.081 0.000 1.007 40 T CB 1.914 70.833 68.868 0.085 0.000 1.219 40 T HN 0.280 nan 8.240 nan 0.000 0.506 41 A N 0.109 122.950 122.820 0.034 0.000 2.172 41 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 41 A C 1.522 179.122 177.584 0.027 0.000 1.154 41 A CA 1.182 53.233 52.037 0.024 0.000 0.701 41 A CB -0.811 18.202 19.000 0.021 0.000 0.789 41 A HN 0.840 nan 8.150 nan 0.000 0.465 42 E N 0.636 120.857 120.200 0.036 0.000 2.474 42 E HA 0.093 4.442 4.350 -0.000 0.000 0.195 42 E C -0.624 176.000 176.600 0.040 0.000 1.039 42 E CA -0.227 56.193 56.400 0.033 0.000 0.881 42 E CB 0.014 29.733 29.700 0.032 0.000 0.970 42 E HN 0.411 nan 8.360 nan 0.000 0.486 43 D N 0.821 121.253 120.400 0.054 0.000 2.583 43 D HA -0.082 4.558 4.640 -0.000 0.000 0.232 43 D C 1.047 177.373 176.300 0.044 0.000 1.128 43 D CA 0.198 54.239 54.000 0.068 0.000 0.859 43 D CB 0.939 41.790 40.800 0.085 0.000 1.169 43 D HN -0.198 nan 8.370 nan 0.000 0.481 44 K N 1.194 121.620 120.400 0.043 0.000 2.148 44 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 44 K C 1.006 177.617 176.600 0.019 0.000 1.050 44 K CA 1.009 57.312 56.287 0.027 0.000 0.942 44 K CB -0.041 32.474 32.500 0.025 0.000 0.724 44 K HN 0.572 nan 8.250 nan 0.000 0.446 45 A N 1.433 124.271 122.820 0.030 0.000 2.506 45 A HA 0.475 4.795 4.320 -0.000 0.000 0.320 45 A C 0.093 177.678 177.584 0.002 0.000 1.424 45 A CA -0.244 51.801 52.037 0.014 0.000 1.044 45 A CB 0.226 19.244 19.000 0.030 0.000 1.140 45 A HN 0.195 nan 8.150 nan 0.000 0.538 46 S N 2.525 118.217 115.700 -0.013 0.000 2.554 46 S HA 0.695 5.165 4.470 -0.000 0.000 0.278 46 S C -0.343 174.234 174.600 -0.039 0.000 1.242 46 S CA -0.423 57.764 58.200 -0.022 0.000 1.051 46 S CB 0.153 63.342 63.200 -0.020 0.000 0.986 46 S HN 0.565 nan 8.310 nan 0.000 0.502 47 L N 3.718 124.916 121.223 -0.041 0.000 2.346 47 L HA 0.557 4.897 4.340 -0.000 0.000 0.274 47 L C 0.514 177.356 176.870 -0.046 0.000 1.007 47 L CA -0.852 53.957 54.840 -0.051 0.000 0.818 47 L CB 2.309 44.339 42.059 -0.048 0.000 1.284 47 L HN 0.749 nan 8.230 nan 0.000 0.424 48 T N -2.770 111.739 114.554 -0.074 0.000 2.948 48 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 48 T C 0.973 175.630 174.700 -0.070 0.000 1.019 48 T CA -0.508 61.530 62.100 -0.102 0.000 1.013 48 T CB 0.933 69.672 68.868 -0.215 0.000 1.117 48 T HN 0.560 nan 8.240 nan 0.000 0.533 49 Y N 0.815 121.100 120.300 -0.025 0.000 2.333 49 Y HA 0.201 4.751 4.550 -0.000 0.000 0.290 49 Y C 0.666 176.545 175.900 -0.035 0.000 1.144 49 Y CA -0.131 57.953 58.100 -0.025 0.000 1.228 49 Y CB -1.432 37.014 38.460 -0.022 0.000 0.985 49 Y HN 0.340 nan 8.280 nan 0.000 0.542 53 G N 1.406 110.200 108.800 -0.010 0.000 2.402 53 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 53 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 53 G C 1.468 176.334 174.900 -0.057 0.000 1.162 53 G CA 1.187 46.271 45.100 -0.027 0.000 0.777 53 G HN 0.195 nan 8.290 nan 0.000 0.539 54 L N 0.148 121.333 121.223 -0.064 0.000 2.017 54 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 54 L C 2.513 179.325 176.870 -0.098 0.000 1.073 54 L CA 1.485 56.277 54.840 -0.079 0.000 0.745 54 L CB -0.634 41.374 42.059 -0.085 0.000 0.894 54 L HN 0.183 nan 8.230 nan 0.000 0.432 55 L N -0.025 121.131 121.223 -0.111 0.000 2.046 55 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 55 L C 2.535 179.317 176.870 -0.147 0.000 1.077 55 L CA 2.049 56.802 54.840 -0.145 0.000 0.747 55 L CB -1.225 40.743 42.059 -0.151 0.000 0.896 55 L HN 0.302 nan 8.230 nan 0.000 0.432 56 A N -0.540 122.210 122.820 -0.116 0.000 1.908 56 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 56 A C 2.352 179.880 177.584 -0.093 0.000 1.181 56 A CA 1.740 53.714 52.037 -0.105 0.000 0.627 56 A CB -1.591 17.359 19.000 -0.082 0.000 0.818 56 A HN 0.536 nan 8.150 nan 0.000 0.445 57 G N -0.082 108.666 108.800 -0.086 0.000 2.418 57 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 57 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 57 G C 1.536 176.406 174.900 -0.050 0.000 1.158 57 G CA 1.101 46.156 45.100 -0.074 0.000 0.771 57 G HN 0.489 nan 8.290 nan 0.000 0.545 58 I N 0.441 120.975 120.570 -0.059 0.000 2.142 58 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 58 I C 2.731 178.874 176.117 0.043 0.000 1.078 58 I CA 0.868 62.151 61.300 -0.028 0.000 1.343 58 I CB -0.241 37.693 38.000 -0.111 0.000 1.046 58 I HN 0.130 nan 8.210 nan 0.000 0.405 59 L N -0.026 121.185 121.223 -0.020 0.000 2.056 59 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 59 L C 2.494 179.371 176.870 0.012 0.000 1.078 59 L CA 1.245 56.093 54.840 0.014 0.000 0.749 59 L CB -0.538 41.439 42.059 -0.137 0.000 0.901 59 L HN 0.262 nan 8.230 nan 0.000 0.433 60 L N -0.516 120.698 121.223 -0.015 0.000 2.072 60 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 60 L C 2.357 179.233 176.870 0.011 0.000 1.079 60 L CA 0.896 55.733 54.840 -0.006 0.000 0.752 60 L CB -0.540 41.505 42.059 -0.024 0.000 0.906 60 L HN 0.310 nan 8.230 nan 0.000 0.436 61 N N -0.283 118.424 118.700 0.013 0.000 2.270 61 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 61 N C 1.999 177.531 175.510 0.037 0.000 1.016 61 N CA 1.640 54.703 53.050 0.021 0.000 0.870 61 N CB 0.008 38.502 38.487 0.011 0.000 0.979 61 N HN 0.361 nan 8.380 nan 0.000 0.431 62 S N -0.724 115.013 115.700 0.062 0.000 2.496 62 S HA 0.157 4.627 4.470 -0.000 0.000 0.224 62 S C 1.525 176.117 174.600 -0.014 0.000 0.996 62 S CA 0.805 59.042 58.200 0.062 0.000 0.927 62 S CB 0.242 63.548 63.200 0.177 0.000 0.774 62 S HN 0.380 nan 8.310 nan 0.000 0.524 63 G N 0.787 109.579 108.800 -0.013 0.000 2.179 63 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 63 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 63 G C 0.962 175.806 174.900 -0.094 0.000 0.977 63 G CA 0.173 45.249 45.100 -0.040 0.000 0.641 63 G HN 1.233 nan 8.290 nan 0.000 0.533 64 A N -0.672 122.072 122.820 -0.128 0.000 2.070 64 A HA 0.609 4.929 4.320 -0.000 0.000 0.220 64 A C 1.502 178.962 177.584 -0.206 0.000 1.159 64 A CA 2.163 54.068 52.037 -0.220 0.000 0.656 64 A CB -0.113 18.761 19.000 -0.211 0.000 0.800 64 A HN 2.241 nan 8.150 nan 0.000 0.453 65 A N -1.128 121.635 122.820 -0.094 0.000 2.449 65 A HA 0.573 4.893 4.320 -0.000 0.000 0.302 65 A C -0.356 177.243 177.584 0.024 0.000 1.048 65 A CA -0.395 51.618 52.037 -0.039 0.000 0.708 65 A CB 0.928 19.930 19.000 0.003 0.000 1.274 65 A HN 0.066 nan 8.150 nan 0.000 0.410 66 D N -0.029 120.420 120.400 0.083 0.000 2.346 66 D HA 0.204 4.843 4.640 -0.000 0.000 0.206 66 D C -0.812 175.634 176.300 0.244 0.000 1.001 66 D CA 1.394 55.473 54.000 0.132 0.000 0.871 66 D CB 0.463 41.342 40.800 0.132 0.000 0.943 66 D HN 0.365 nan 8.370 nan 0.000 0.518 67 F N 0.471 120.455 119.950 0.057 0.000 2.650 67 F HA 0.293 4.820 4.527 -0.000 0.000 0.310 67 F C -1.506 174.354 175.800 0.100 0.000 1.112 67 F CA -0.871 57.194 58.000 0.109 0.000 0.986 67 F CB 1.689 40.781 39.000 0.154 0.000 1.285 67 F HN -0.435 nan 8.300 nan 0.000 0.440 68 V N 5.388 125.277 119.914 -0.042 0.000 2.495 68 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 68 V C -0.949 175.246 176.094 0.167 0.000 1.031 68 V CA -0.855 61.490 62.300 0.075 0.000 0.871 68 V CB 1.757 33.561 31.823 -0.032 0.000 0.988 68 V HN 0.538 nan 8.190 nan 0.000 0.432 69 V N 4.217 124.296 119.914 0.274 0.000 2.384 69 V HA 0.713 4.833 4.120 -0.000 0.000 0.287 69 V C 0.166 176.399 176.094 0.231 0.000 1.020 69 V CA 0.093 62.583 62.300 0.316 0.000 0.850 69 V CB 1.486 33.522 31.823 0.356 0.000 0.987 69 V HN 1.033 nan 8.190 nan 0.000 0.436 70 T N 2.674 117.360 114.554 0.220 0.000 2.618 70 T HA 0.921 5.271 4.350 -0.000 0.000 0.293 70 T C -0.338 174.514 174.700 0.252 0.000 1.093 70 T CA 0.224 62.448 62.100 0.206 0.000 1.061 70 T CB 1.839 70.767 68.868 0.101 0.000 1.498 70 T HN 1.378 nan 8.240 nan 0.000 0.494 74 T N -1.498 112.987 114.554 -0.116 0.000 2.959 74 T HA 0.507 4.857 4.350 -0.000 0.000 0.254 74 T C 1.392 175.987 174.700 -0.175 0.000 1.003 74 T CA 1.373 63.395 62.100 -0.129 0.000 0.950 74 T CB 1.219 70.021 68.868 -0.110 0.000 1.090 74 T HN 2.036 nan 8.240 nan 0.000 0.503 81 A N 0.680 123.527 122.820 0.044 0.000 1.898 81 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 81 A C 2.290 179.867 177.584 -0.012 0.000 1.181 81 A CA 2.074 54.139 52.037 0.047 0.000 0.620 81 A CB -0.462 18.606 19.000 0.114 0.000 0.819 81 A HN 0.401 nan 8.150 nan 0.000 0.442 82 A N 0.259 123.065 122.820 -0.024 0.000 1.873 82 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 82 A C 1.818 179.346 177.584 -0.094 0.000 1.186 82 A CA 1.545 53.546 52.037 -0.060 0.000 0.616 82 A CB -0.605 18.360 19.000 -0.059 0.000 0.823 82 A HN 0.525 nan 8.150 nan 0.000 0.442 83 N N 0.436 119.086 118.700 -0.084 0.000 2.573 83 N HA 0.041 4.781 4.740 -0.000 0.000 0.187 83 N C 0.833 176.276 175.510 -0.113 0.000 1.107 83 N CA 0.811 53.794 53.050 -0.112 0.000 0.918 83 N CB -0.409 38.037 38.487 -0.067 0.000 0.966 83 N HN 0.551 nan 8.380 nan 0.000 0.448 87 G N -0.084 108.607 108.800 -0.181 0.000 2.175 87 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.265 87 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.265 87 G C -0.117 174.666 174.900 -0.195 0.000 0.979 87 G CA 0.395 45.435 45.100 -0.099 0.000 0.663 87 G HN 0.704 nan 8.290 nan 0.000 0.533 88 V N 0.371 120.018 119.914 -0.445 0.000 2.398 88 V HA 0.697 4.817 4.120 -0.000 0.000 0.286 88 V C -0.373 175.308 176.094 -0.688 0.000 1.026 88 V CA -0.647 61.438 62.300 -0.359 0.000 0.868 88 V CB 1.265 32.954 31.823 -0.223 0.000 0.982 88 V HN 0.210 nan 8.190 nan 0.000 0.443 89 F N 3.612 123.559 119.950 -0.005 0.000 2.443 89 F HA 0.417 4.944 4.527 -0.000 0.000 0.369 89 F C 0.158 176.016 175.800 0.097 0.000 1.090 89 F CA -0.384 57.641 58.000 0.041 0.000 1.129 89 F CB 1.287 40.306 39.000 0.033 0.000 1.367 89 F HN 0.468 nan 8.300 nan 0.000 0.465 90 C N 3.320 122.695 119.300 0.126 0.000 2.255 90 C HA 0.823 5.283 4.460 -0.000 0.000 0.326 90 C C 0.877 175.871 174.990 0.006 0.000 1.258 90 C CA -0.290 58.753 59.018 0.042 0.000 1.676 90 C CB -0.853 26.857 27.740 -0.050 0.000 2.314 90 C HN 0.956 nan 8.230 nan 0.000 0.509 91 G N 4.546 113.225 108.800 -0.203 0.000 2.507 91 G HA2 0.510 4.470 3.960 -0.000 0.000 0.271 91 G HA3 0.510 4.470 3.960 -0.000 0.000 0.271 91 G C -1.008 173.693 174.900 -0.332 0.000 1.189 91 G CA -0.470 44.373 45.100 -0.427 0.000 0.859 91 G HN 0.771 nan 8.290 nan 0.000 0.542 92 L N 1.945 123.029 121.223 -0.232 0.000 2.277 92 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 92 L C -0.402 176.357 176.870 -0.185 0.000 1.028 92 L CA -0.472 54.263 54.840 -0.175 0.000 0.835 92 L CB 1.379 43.368 42.059 -0.117 0.000 1.215 92 L HN 0.188 nan 8.230 nan 0.000 0.425 93 V N 6.530 126.332 119.914 -0.188 0.000 2.459 93 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 93 V C 0.626 176.666 176.094 -0.091 0.000 1.029 93 V CA -0.475 61.740 62.300 -0.142 0.000 0.874 93 V CB 1.668 33.394 31.823 -0.162 0.000 0.985 93 V HN 0.674 nan 8.190 nan 0.000 0.438 94 I N 2.269 122.801 120.570 -0.063 0.000 3.196 94 I HA 0.214 4.384 4.170 -0.000 0.000 0.248 94 I C 0.666 176.763 176.117 -0.033 0.000 1.105 94 I CA 0.669 61.943 61.300 -0.045 0.000 1.482 94 I CB -0.156 37.821 38.000 -0.038 0.000 1.400 94 I HN 0.813 nan 8.210 nan 0.000 0.464 95 D N 0.752 121.136 120.400 -0.027 0.000 2.449 95 D HA 0.298 4.938 4.640 -0.000 0.000 0.250 95 D C -2.387 173.904 176.300 -0.016 0.000 1.050 95 D CA -1.920 52.066 54.000 -0.024 0.000 1.024 95 D CB 1.011 41.799 40.800 -0.020 0.000 1.218 95 D HN -0.195 nan 8.370 nan 0.000 0.566 96 P HA -0.063 nan 4.420 nan 0.000 0.218 96 P C 1.016 178.338 177.300 0.036 0.000 1.149 96 P CA 1.430 64.529 63.100 -0.002 0.000 0.817 96 P CB 0.092 31.779 31.700 -0.021 0.000 0.785 97 T N -0.797 113.768 114.554 0.017 0.000 2.857 97 T HA -0.103 4.246 4.350 -0.000 0.000 0.266 97 T C 1.275 176.022 174.700 0.078 0.000 1.048 97 T CA 1.278 63.401 62.100 0.039 0.000 1.139 97 T CB -0.831 68.025 68.868 -0.019 0.000 0.874 97 T HN 0.140 nan 8.240 nan 0.000 0.455 98 D N 1.469 121.895 120.400 0.044 0.000 2.144 98 D HA -0.012 4.628 4.640 -0.000 0.000 0.199 98 D C 2.327 178.681 176.300 0.090 0.000 0.984 98 D CA 1.132 55.160 54.000 0.047 0.000 0.834 98 D CB -0.282 40.523 40.800 0.008 0.000 0.955 98 D HN 0.414 nan 8.370 nan 0.000 0.465 99 A N 0.520 123.392 122.820 0.086 0.000 1.898 99 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 99 A C 2.082 179.765 177.584 0.165 0.000 1.181 99 A CA 0.833 52.938 52.037 0.114 0.000 0.620 99 A CB -0.940 18.092 19.000 0.053 0.000 0.819 99 A HN 0.240 nan 8.150 nan 0.000 0.442 100 F N 0.825 120.783 119.950 0.014 0.000 2.102 100 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 100 F C 1.847 177.653 175.800 0.010 0.000 1.105 100 F CA 1.795 59.792 58.000 -0.005 0.000 1.239 100 F CB -0.283 38.688 39.000 -0.049 0.000 0.991 100 F HN 0.131 nan 8.300 nan 0.000 0.474 101 L N -0.988 120.201 121.223 -0.057 0.000 2.093 101 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 101 L C 2.416 179.246 176.870 -0.067 0.000 1.085 101 L CA 1.223 55.979 54.840 -0.141 0.000 0.755 101 L CB -0.958 41.089 42.059 -0.021 0.000 0.904 101 L HN 0.248 nan 8.230 nan 0.000 0.435 102 F N 1.232 121.126 119.950 -0.093 0.000 2.102 102 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 102 F C 2.236 177.999 175.800 -0.062 0.000 1.105 102 F CA 1.627 59.601 58.000 -0.044 0.000 1.239 102 F CB -0.714 38.291 39.000 0.010 0.000 0.991 102 F HN -0.031 nan 8.300 nan 0.000 0.474 103 G N -0.524 108.205 108.800 -0.120 0.000 2.422 103 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 103 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 103 G C 1.435 176.160 174.900 -0.291 0.000 1.146 103 G CA 0.716 45.677 45.100 -0.233 0.000 0.769 103 G HN 0.369 nan 8.290 nan 0.000 0.547 104 Q N -0.210 119.370 119.800 -0.366 0.000 2.212 104 Q HA 0.207 4.547 4.340 -0.000 0.000 0.199 104 Q C 2.597 178.474 176.000 -0.205 0.000 0.950 104 Q CA 0.560 56.169 55.803 -0.323 0.000 0.863 104 Q CB 0.125 28.559 28.738 -0.506 0.000 0.944 104 Q HN 0.585 nan 8.270 nan 0.000 0.465 105 I N -0.254 120.201 120.570 -0.192 0.000 2.810 105 I HA -0.079 4.091 4.170 -0.000 0.000 0.262 105 I C 0.956 176.979 176.117 -0.156 0.000 1.131 105 I CA 0.685 61.913 61.300 -0.120 0.000 1.453 105 I CB 0.095 38.064 38.000 -0.052 0.000 1.161 105 I HN 0.115 nan 8.210 nan 0.000 0.444 106 N N -0.298 118.256 118.700 -0.245 0.000 2.454 106 N HA -0.062 4.678 4.740 -0.000 0.000 0.177 106 N C -0.082 175.177 175.510 -0.418 0.000 1.049 106 N CA 0.144 53.016 53.050 -0.297 0.000 0.887 106 N CB 0.337 38.664 38.487 -0.267 0.000 1.095 106 N HN 0.045 nan 8.380 nan 0.000 0.446 107 D N 0.428 120.520 120.400 -0.514 0.000 2.697 107 D HA -0.124 4.516 4.640 -0.000 0.000 0.235 107 D C 0.245 176.336 176.300 -0.349 0.000 1.167 107 D CA 0.808 54.579 54.000 -0.382 0.000 0.656 107 D CB -1.218 39.451 40.800 -0.219 0.000 1.025 107 D HN 0.372 nan 8.370 nan 0.000 0.419 108 G N 0.519 108.947 108.800 -0.620 0.000 2.621 108 G HA2 0.332 4.292 3.960 -0.000 0.000 0.271 108 G HA3 0.332 4.292 3.960 -0.000 0.000 0.271 108 G C 0.960 175.924 174.900 0.106 0.000 1.236 108 G CA 0.017 45.038 45.100 -0.131 0.000 0.958 108 G HN 0.400 nan 8.290 nan 0.000 0.512 109 N N -1.511 117.232 118.700 0.071 0.000 2.238 109 N HA 0.459 5.199 4.740 -0.000 0.000 0.235 109 N C -0.196 174.853 175.510 -0.769 0.000 1.209 109 N CA 0.205 53.125 53.050 -0.216 0.000 0.879 109 N CB 0.972 39.465 38.487 0.010 0.000 1.136 109 N HN 0.702 nan 8.380 nan 0.000 0.517 110 A N 0.468 122.905 122.820 -0.638 0.000 2.604 110 A HA 0.714 5.034 4.320 -0.000 0.000 0.295 110 A C -1.381 176.043 177.584 -0.266 0.000 1.067 110 A CA -0.977 50.715 52.037 -0.574 0.000 0.683 110 A CB 1.059 19.916 19.000 -0.238 0.000 1.281 110 A HN 0.354 nan 8.150 nan 0.000 0.407 111 I N -1.297 119.211 120.570 -0.103 0.000 2.647 111 I HA 0.866 5.036 4.170 -0.000 0.000 0.295 111 I C -0.379 175.734 176.117 -0.007 0.000 1.078 111 I CA -0.519 60.744 61.300 -0.063 0.000 1.048 111 I CB 2.086 40.124 38.000 0.064 0.000 1.239 111 I HN 0.559 nan 8.210 nan 0.000 0.421 115 Y N -0.673 119.534 120.300 -0.156 0.000 2.481 115 Y HA 0.291 4.841 4.550 -0.000 0.000 0.247 115 Y C 1.925 177.595 175.900 -0.383 0.000 1.151 115 Y CA 0.274 58.057 58.100 -0.528 0.000 1.238 115 Y CB 0.807 38.942 38.460 -0.543 0.000 1.179 115 Y HN 0.248 nan 8.280 nan 0.000 0.524 116 S N -1.020 114.681 115.700 0.002 0.000 3.148 116 S HA 0.081 4.551 4.470 -0.000 0.000 0.246 116 S C 0.550 175.220 174.600 0.117 0.000 1.041 116 S CA -0.430 57.817 58.200 0.079 0.000 0.813 116 S CB 0.294 63.516 63.200 0.038 0.000 0.813 116 S HN 0.108 nan 8.310 nan 0.000 0.546 117 K N 1.703 122.137 120.400 0.055 0.000 2.419 117 K HA 0.282 4.602 4.320 -0.000 0.000 0.282 117 K C 0.835 177.483 176.600 0.080 0.000 1.056 117 K CA 0.952 57.266 56.287 0.044 0.000 1.035 117 K CB -0.148 32.352 32.500 -0.000 0.000 0.921 117 K HN 0.449 nan 8.250 nan 0.000 0.472 118 G N 4.058 112.903 108.800 0.076 0.000 2.184 118 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 118 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 118 G C -0.158 174.811 174.900 0.115 0.000 0.975 118 G CA 0.154 45.293 45.100 0.066 0.000 0.642 118 G HN 0.640 nan 8.290 nan 0.000 0.536 119 F N 2.435 122.401 119.950 0.028 0.000 2.384 119 F HA 0.579 5.106 4.527 -0.000 0.000 0.359 119 F C 1.026 176.871 175.800 0.074 0.000 1.143 119 F CA 0.437 58.476 58.000 0.066 0.000 1.216 119 F CB 0.172 39.233 39.000 0.102 0.000 1.512 119 F HN 0.228 nan 8.300 nan 0.000 0.573 120 G N 2.716 111.483 108.800 -0.055 0.000 3.286 120 G HA2 0.114 4.074 3.960 -0.000 0.000 0.166 120 G HA3 0.114 4.074 3.960 -0.000 0.000 0.166 120 G C -1.176 173.751 174.900 0.045 0.000 1.155 120 G CA -0.639 44.471 45.100 0.017 0.000 0.871 120 G HN 0.259 nan 8.290 nan 0.000 0.637 121 W N 0.842 122.083 121.300 -0.098 0.000 2.409 121 W HA 0.339 4.999 4.660 -0.000 0.000 0.338 121 W C 1.305 177.738 176.519 -0.143 0.000 1.273 121 W CA 0.900 58.186 57.345 -0.098 0.000 1.299 121 W CB -0.539 28.885 29.460 -0.059 0.000 1.192 121 W HN 1.275 nan 8.180 nan 0.000 0.565 122 A N 2.037 124.885 122.820 0.046 0.000 2.945 122 A HA -0.242 4.078 4.320 -0.000 0.000 0.263 122 A C 1.777 179.278 177.584 -0.139 0.000 1.293 122 A CA 1.856 53.861 52.037 -0.052 0.000 0.944 122 A CB -1.930 17.062 19.000 -0.014 0.000 1.093 122 A HN 1.311 nan 8.150 nan 0.000 0.786 123 A N 0.211 122.851 122.820 -0.299 0.000 1.978 123 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 123 A C 1.858 179.194 177.584 -0.412 0.000 1.170 123 A CA 1.984 53.678 52.037 -0.572 0.000 0.636 123 A CB -0.411 17.722 19.000 -1.445 0.000 0.810 123 A HN 1.232 nan 8.150 nan 0.000 0.448 124 E N 0.709 120.759 120.200 -0.250 0.000 2.274 124 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 124 E C 1.721 178.317 176.600 -0.006 0.000 0.996 124 E CA 0.971 57.373 56.400 0.003 0.000 0.840 124 E CB -0.568 29.178 29.700 0.076 0.000 0.772 124 E HN 0.648 nan 8.360 nan 0.000 0.491 125 L N 0.603 121.794 121.223 -0.054 0.000 2.131 125 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 125 L C 2.520 179.355 176.870 -0.059 0.000 1.087 125 L CA 1.233 56.048 54.840 -0.042 0.000 0.767 125 L CB -0.580 41.453 42.059 -0.044 0.000 0.917 125 L HN 0.166 nan 8.230 nan 0.000 0.441 126 N N 0.652 119.305 118.700 -0.078 0.000 2.223 126 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 126 N C 1.868 177.300 175.510 -0.131 0.000 1.016 126 N CA 1.114 54.115 53.050 -0.083 0.000 0.863 126 N CB -0.065 38.378 38.487 -0.073 0.000 0.983 126 N HN 0.199 nan 8.380 nan 0.000 0.429 127 L N 0.144 121.282 121.223 -0.142 0.000 1.994 127 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 127 L C 2.470 178.944 176.870 -0.661 0.000 1.071 127 L CA 1.386 56.001 54.840 -0.374 0.000 0.745 127 L CB -0.641 41.338 42.059 -0.132 0.000 0.892 127 L HN 0.356 nan 8.230 nan 0.000 0.431 128 Q N -0.222 119.439 119.800 -0.233 0.000 2.096 128 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 128 Q C 1.869 177.847 176.000 -0.037 0.000 0.982 128 Q CA 1.611 57.395 55.803 -0.032 0.000 0.850 128 Q CB -0.223 28.555 28.738 0.066 0.000 0.901 128 Q HN 0.472 nan 8.270 nan 0.000 0.422 129 D N 0.079 120.437 120.400 -0.070 0.000 2.133 129 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 129 D C 1.924 178.193 176.300 -0.052 0.000 0.997 129 D CA 0.931 54.904 54.000 -0.044 0.000 0.840 129 D CB -0.089 40.680 40.800 -0.051 0.000 0.947 129 D HN 0.046 nan 8.370 nan 0.000 0.452 130 V N 0.446 120.280 119.914 -0.132 0.000 2.379 130 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 130 V C 2.034 178.096 176.094 -0.054 0.000 1.044 130 V CA 1.170 63.403 62.300 -0.113 0.000 1.036 130 V CB -0.559 31.163 31.823 -0.169 0.000 0.664 130 V HN 0.148 nan 8.190 nan 0.000 0.453 131 Y N 0.833 121.134 120.300 0.002 0.000 2.224 131 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 131 Y C 2.611 178.495 175.900 -0.026 0.000 1.146 131 Y CA 0.904 58.997 58.100 -0.011 0.000 1.182 131 Y CB -0.832 37.782 38.460 0.256 0.000 0.983 131 Y HN 0.190 nan 8.280 nan 0.000 0.524 132 R N -0.015 120.589 120.500 0.174 0.000 2.148 132 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 132 R C 1.900 178.244 176.300 0.074 0.000 1.103 132 R CA 0.888 57.068 56.100 0.132 0.000 0.983 132 R CB -0.024 30.334 30.300 0.098 0.000 0.874 132 R HN 0.160 nan 8.270 nan 0.000 0.451 133 K N 0.399 120.816 120.400 0.028 0.000 2.305 133 K HA 0.016 4.336 4.320 -0.000 0.000 0.199 133 K C 1.900 178.499 176.600 -0.002 0.000 1.047 133 K CA 0.785 57.112 56.287 0.066 0.000 0.976 133 K CB 0.157 32.721 32.500 0.106 0.000 0.765 133 K HN 0.231 nan 8.250 nan 0.000 0.474 134 L N -1.015 120.073 121.223 -0.225 0.000 2.298 134 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 134 L C 0.887 177.487 176.870 -0.451 0.000 1.084 134 L CA 0.465 55.008 54.840 -0.494 0.000 0.816 134 L CB 0.083 41.480 42.059 -1.104 0.000 0.967 134 L HN -0.045 nan 8.230 nan 0.000 0.460 135 F N -1.487 118.456 119.950 -0.011 0.000 2.654 135 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 135 F C 0.113 176.008 175.800 0.158 0.000 1.099 135 F CA -0.904 57.080 58.000 -0.027 0.000 1.270 135 F CB 0.101 39.053 39.000 -0.080 0.000 1.024 135 F HN -0.145 nan 8.300 nan 0.000 0.548 136 D N 0.362 120.902 120.400 0.234 0.000 2.542 136 D HA 0.515 5.155 4.640 -0.000 0.000 0.252 136 D C 0.094 176.479 176.300 0.141 0.000 1.222 136 D CA 0.380 54.494 54.000 0.190 0.000 0.895 136 D CB 1.225 42.117 40.800 0.154 0.000 1.207 136 D HN 0.336 nan 8.370 nan 0.000 0.558 137 G N 2.675 111.553 108.800 0.130 0.000 2.619 137 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.686 137 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.686 137 G C -0.574 174.381 174.900 0.091 0.000 1.256 137 G CA -0.957 44.207 45.100 0.105 0.000 0.826 137 G HN 0.476 nan 8.290 nan 0.000 0.619 138 E N 0.697 120.940 120.200 0.072 0.000 2.415 138 E HA 0.279 4.629 4.350 -0.000 0.000 0.262 138 E C 0.983 177.599 176.600 0.026 0.000 1.038 138 E CA -0.108 56.322 56.400 0.050 0.000 0.921 138 E CB 0.595 30.319 29.700 0.040 0.000 0.950 138 E HN 0.423 nan 8.360 nan 0.000 0.438 139 R N 0.446 120.949 120.500 0.005 0.000 2.603 139 R HA 0.300 4.640 4.340 -0.000 0.000 0.231 139 R C 0.426 176.689 176.300 -0.062 0.000 1.263 139 R CA -0.355 55.719 56.100 -0.043 0.000 1.102 139 R CB -0.143 30.133 30.300 -0.040 0.000 1.527 139 R HN 0.812 nan 8.270 nan 0.000 0.554 140 G N 1.183 109.918 108.800 -0.107 0.000 2.293 140 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.271 140 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.271 140 G C 0.356 175.213 174.900 -0.072 0.000 0.857 140 G CA 0.572 45.608 45.100 -0.107 0.000 1.221 140 G HN 0.418 nan 8.290 nan 0.000 0.445 141 L N -0.098 121.085 121.223 -0.067 0.000 2.858 141 L HA 0.429 4.769 4.340 -0.000 0.000 0.251 141 L C 1.487 178.345 176.870 -0.020 0.000 1.149 141 L CA 0.159 54.981 54.840 -0.029 0.000 0.955 141 L CB -0.096 41.963 42.059 0.001 0.000 1.289 141 L HN 0.996 nan 8.230 nan 0.000 0.542 142 G N 0.541 109.318 108.800 -0.038 0.000 2.731 142 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.686 142 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.686 142 G C -1.384 173.568 174.900 0.086 0.000 1.395 142 G CA -0.527 44.572 45.100 -0.002 0.000 0.870 142 G HN 0.096 nan 8.290 nan 0.000 0.591 143 Y N 1.973 122.256 120.300 -0.028 0.000 2.357 143 Y HA 0.520 5.070 4.550 -0.000 0.000 0.319 143 Y C -2.329 173.586 175.900 0.025 0.000 1.225 143 Y CA -1.358 56.758 58.100 0.028 0.000 1.095 143 Y CB 1.808 40.321 38.460 0.088 0.000 1.302 143 Y HN 0.701 nan 8.280 nan 0.000 0.429 144 P HA 0.224 nan 4.420 nan 0.000 0.271 144 P C 0.422 177.554 177.300 -0.281 0.000 1.218 144 P CA -0.216 62.513 63.100 -0.618 0.000 0.780 144 P CB 1.110 32.598 31.700 -0.354 0.000 0.901 145 R N 1.366 121.694 120.500 -0.286 0.000 2.249 145 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 145 R C 1.909 178.157 176.300 -0.087 0.000 1.121 145 R CA 1.322 57.349 56.100 -0.122 0.000 0.997 145 R CB -0.706 29.542 30.300 -0.087 0.000 0.867 145 R HN 0.714 nan 8.270 nan 0.000 0.465 146 E N 0.106 120.244 120.200 -0.104 0.000 2.338 146 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 146 E C 1.232 177.804 176.600 -0.046 0.000 1.007 146 E CA 0.770 57.130 56.400 -0.067 0.000 0.849 146 E CB -0.458 29.203 29.700 -0.066 0.000 0.774 146 E HN 0.505 nan 8.360 nan 0.000 0.506 147 R N -0.457 120.015 120.500 -0.046 0.000 2.577 147 R HA 0.547 4.887 4.340 -0.000 0.000 0.344 147 R C 2.083 178.368 176.300 -0.024 0.000 1.037 147 R CA 0.409 56.493 56.100 -0.027 0.000 1.102 147 R CB 0.505 30.796 30.300 -0.015 0.000 1.313 147 R HN 0.360 nan 8.270 nan 0.000 0.561 148 A N 1.516 124.319 122.820 -0.029 0.000 1.908 148 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 148 A C 1.950 179.519 177.584 -0.026 0.000 1.181 148 A CA 1.376 53.398 52.037 -0.025 0.000 0.627 148 A CB -0.093 18.892 19.000 -0.024 0.000 0.818 148 A HN 0.135 nan 8.150 nan 0.000 0.445 149 E N 0.118 120.303 120.200 -0.024 0.000 2.028 149 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 149 E C 1.133 177.719 176.600 -0.024 0.000 0.988 149 E CA 0.296 56.682 56.400 -0.023 0.000 0.799 149 E CB -0.427 29.262 29.700 -0.019 0.000 0.755 149 E HN 0.678 nan 8.360 nan 0.000 0.447 153 K N 0.814 121.187 120.400 -0.045 0.000 2.097 153 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 153 K C 0.952 177.526 176.600 -0.044 0.000 1.050 153 K CA 1.588 57.852 56.287 -0.039 0.000 0.938 153 K CB -0.018 32.465 32.500 -0.028 0.000 0.718 153 K HN 0.130 nan 8.250 nan 0.000 0.442 154 N N 1.153 119.826 118.700 -0.045 0.000 2.244 154 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 154 N C 1.736 177.204 175.510 -0.070 0.000 1.016 154 N CA 0.883 53.906 53.050 -0.045 0.000 0.866 154 N CB -0.098 38.369 38.487 -0.034 0.000 0.980 154 N HN 0.248 nan 8.380 nan 0.000 0.430 155 R N -0.016 120.425 120.500 -0.099 0.000 2.096 155 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 155 R C 2.217 178.418 176.300 -0.165 0.000 1.127 155 R CA 1.255 57.257 56.100 -0.163 0.000 0.968 155 R CB -0.492 29.695 30.300 -0.188 0.000 0.861 155 R HN 0.212 nan 8.270 nan 0.000 0.440 156 G N 1.082 109.817 108.800 -0.109 0.000 2.408 156 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 156 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 156 G C 1.454 176.321 174.900 -0.056 0.000 1.150 156 G CA 0.343 45.393 45.100 -0.082 0.000 0.776 156 G HN 0.151 nan 8.290 nan 0.000 0.542 157 I N 0.101 120.644 120.570 -0.045 0.000 2.315 157 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 157 I C 2.538 178.648 176.117 -0.012 0.000 1.117 157 I CA 0.417 61.704 61.300 -0.022 0.000 1.404 157 I CB -0.120 37.870 38.000 -0.017 0.000 1.071 157 I HN 0.174 nan 8.210 nan 0.000 0.419 158 L N 1.119 122.322 121.223 -0.032 0.000 2.017 158 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 158 L C 2.593 179.494 176.870 0.053 0.000 1.073 158 L CA 1.799 56.640 54.840 0.002 0.000 0.745 158 L CB -0.640 41.394 42.059 -0.041 0.000 0.894 158 L HN 0.073 nan 8.230 nan 0.000 0.432 159 R N -0.327 120.153 120.500 -0.033 0.000 2.105 159 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 159 R C 2.114 178.474 176.300 0.100 0.000 1.135 159 R CA 1.833 57.975 56.100 0.070 0.000 0.967 159 R CB -0.374 29.902 30.300 -0.040 0.000 0.861 159 R HN 0.579 nan 8.270 nan 0.000 0.442 160 E N 0.454 120.681 120.200 0.044 0.000 2.107 160 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 160 E C 1.916 178.544 176.600 0.046 0.000 0.982 160 E CA 0.669 57.092 56.400 0.038 0.000 0.809 160 E CB -0.059 29.651 29.700 0.017 0.000 0.756 160 E HN 0.102 nan 8.360 nan 0.000 0.459 161 L N 1.781 123.035 121.223 0.052 0.000 2.017 161 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 161 L C 2.161 179.068 176.870 0.062 0.000 1.073 161 L CA 1.905 56.775 54.840 0.050 0.000 0.745 161 L CB -0.247 41.843 42.059 0.051 0.000 0.894 161 L HN -0.127 nan 8.230 nan 0.000 0.432 162 K N -0.829 119.633 120.400 0.103 0.000 2.147 162 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 162 K C 1.757 178.389 176.600 0.054 0.000 1.049 162 K CA 1.487 57.829 56.287 0.092 0.000 0.936 162 K CB -0.138 32.462 32.500 0.167 0.000 0.722 162 K HN 0.376 nan 8.250 nan 0.000 0.446 163 D N 0.207 120.647 120.400 0.067 0.000 2.182 163 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 163 D C 1.597 177.910 176.300 0.022 0.000 0.986 163 D CA 1.278 55.302 54.000 0.041 0.000 0.847 163 D CB 0.006 40.831 40.800 0.042 0.000 0.942 163 D HN 0.367 nan 8.370 nan 0.000 0.467 164 A N -0.113 122.721 122.820 0.023 0.000 1.970 164 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 164 A C 2.300 179.888 177.584 0.007 0.000 1.170 164 A CA 1.601 53.646 52.037 0.013 0.000 0.645 164 A CB -0.239 18.770 19.000 0.015 0.000 0.816 164 A HN 0.206 nan 8.150 nan 0.000 0.447 165 S N -1.595 114.109 115.700 0.008 0.000 2.371 165 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 165 S C 0.724 175.316 174.600 -0.012 0.000 1.036 165 S CA 0.638 58.837 58.200 -0.002 0.000 0.965 165 S CB -0.395 62.805 63.200 -0.000 0.000 0.845 165 S HN 0.545 nan 8.310 nan 0.000 0.475 166 C N 3.339 122.629 119.300 -0.017 0.000 2.350 166 C HA 0.599 5.059 4.460 -0.000 0.000 0.348 166 C C 0.573 175.546 174.990 -0.027 0.000 1.260 166 C CA -1.065 57.934 59.018 -0.032 0.000 1.966 166 C CB 0.219 27.927 27.740 -0.053 0.000 2.380 166 C HN 0.540 nan 8.230 nan 0.000 0.535 167 R N 2.240 122.720 120.500 -0.032 0.000 2.679 167 R HA 0.200 4.540 4.340 -0.000 0.000 0.269 167 R C 0.691 176.970 176.300 -0.034 0.000 1.076 167 R CA -0.140 55.941 56.100 -0.031 0.000 1.160 167 R CB 0.489 30.767 30.300 -0.036 0.000 1.054 167 R HN 0.809 nan 8.270 nan 0.000 0.507 171 T N -0.378 114.105 114.554 -0.118 0.000 2.821 171 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 171 T C 1.736 176.365 174.700 -0.118 0.000 1.046 171 T CA 1.869 63.898 62.100 -0.118 0.000 1.139 171 T CB -0.171 68.653 68.868 -0.075 0.000 0.871 171 T HN 0.155 nan 8.240 nan 0.000 0.454 172 V N 1.610 121.467 119.914 -0.096 0.000 2.295 172 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 172 V C 2.466 178.505 176.094 -0.092 0.000 1.049 172 V CA 1.452 63.705 62.300 -0.080 0.000 1.024 172 V CB -0.662 31.122 31.823 -0.065 0.000 0.648 172 V HN 0.451 nan 8.190 nan 0.000 0.447 173 L N -0.475 120.677 121.223 -0.119 0.000 2.131 173 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 173 L C 2.434 179.193 176.870 -0.184 0.000 1.092 173 L CA 1.638 56.411 54.840 -0.112 0.000 0.759 173 L CB -0.574 41.425 42.059 -0.100 0.000 0.903 173 L HN 0.305 nan 8.230 nan 0.000 0.435 174 K N -0.796 119.397 120.400 -0.345 0.000 2.432 174 K HA -0.039 4.281 4.320 -0.000 0.000 0.196 174 K C 1.692 178.236 176.600 -0.092 0.000 1.038 174 K CA 1.449 57.550 56.287 -0.311 0.000 0.986 174 K CB 0.067 32.356 32.500 -0.351 0.000 0.782 174 K HN 0.447 nan 8.250 nan 0.000 0.485 175 T N -3.093 111.414 114.554 -0.078 0.000 2.975 175 T HA 0.147 4.497 4.350 -0.000 0.000 0.257 175 T C 0.654 175.337 174.700 -0.029 0.000 1.003 175 T CA -0.448 61.626 62.100 -0.043 0.000 0.932 175 T CB 0.121 68.960 68.868 -0.048 0.000 1.087 175 T HN -0.081 nan 8.240 nan 0.000 0.512 176 V N 2.709 122.606 119.914 -0.029 0.000 3.237 176 V HA 0.195 4.315 4.120 -0.000 0.000 0.305 176 V C 0.259 176.345 176.094 -0.014 0.000 1.096 176 V CA -0.512 61.772 62.300 -0.025 0.000 1.130 176 V CB 0.871 32.675 31.823 -0.031 0.000 1.048 176 V HN 0.546 nan 8.190 nan 0.000 0.484 177 D N 3.490 123.876 120.400 -0.022 0.000 2.520 177 D HA -0.050 4.590 4.640 -0.000 0.000 0.243 177 D C 0.804 177.093 176.300 -0.017 0.000 1.160 177 D CA 0.247 54.234 54.000 -0.021 0.000 0.877 177 D CB 1.204 41.985 40.800 -0.033 0.000 1.150 177 D HN 0.617 nan 8.370 nan 0.000 0.494 178 Q N 2.994 122.791 119.800 -0.006 0.000 2.245 178 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 178 Q C 1.018 177.001 176.000 -0.027 0.000 0.955 178 Q CA 0.832 56.635 55.803 -0.001 0.000 0.870 178 Q CB 0.150 28.898 28.738 0.016 0.000 0.945 178 Q HN 0.602 nan 8.270 nan 0.000 0.461 179 D N 0.654 121.034 120.400 -0.033 0.000 2.178 179 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 179 D C 1.959 178.223 176.300 -0.059 0.000 0.974 179 D CA 0.391 54.364 54.000 -0.045 0.000 0.841 179 D CB 0.012 40.788 40.800 -0.040 0.000 0.953 179 D HN 0.128 nan 8.370 nan 0.000 0.478 180 L N 0.470 121.658 121.223 -0.059 0.000 2.056 180 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 180 L C 2.026 178.844 176.870 -0.087 0.000 1.078 180 L CA 1.159 55.955 54.840 -0.074 0.000 0.749 180 L CB -0.521 41.495 42.059 -0.071 0.000 0.901 180 L HN -0.028 nan 8.230 nan 0.000 0.433 181 L N -0.126 121.053 121.223 -0.074 0.000 1.994 181 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 181 L C 2.678 179.468 176.870 -0.133 0.000 1.071 181 L CA 1.776 56.562 54.840 -0.089 0.000 0.745 181 L CB -0.730 41.307 42.059 -0.037 0.000 0.892 181 L HN 0.241 nan 8.230 nan 0.000 0.431 182 R N -0.587 119.847 120.500 -0.110 0.000 2.105 182 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 182 R C 2.208 178.419 176.300 -0.147 0.000 1.135 182 R CA 1.272 57.294 56.100 -0.131 0.000 0.967 182 R CB -0.622 29.623 30.300 -0.091 0.000 0.861 182 R HN 0.555 nan 8.270 nan 0.000 0.442 183 A N 1.093 123.840 122.820 -0.120 0.000 1.930 183 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 183 A C 2.337 179.835 177.584 -0.142 0.000 1.175 183 A CA 1.487 53.457 52.037 -0.111 0.000 0.627 183 A CB -0.501 18.447 19.000 -0.087 0.000 0.815 183 A HN 0.383 nan 8.150 nan 0.000 0.443 184 A N 0.329 123.048 122.820 -0.169 0.000 2.019 184 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 184 A C 1.852 179.262 177.584 -0.290 0.000 1.164 184 A CA 1.430 53.353 52.037 -0.191 0.000 0.644 184 A CB -0.650 18.240 19.000 -0.183 0.000 0.805 184 A HN 1.075 nan 8.150 nan 0.000 0.449 185 I N -4.962 115.343 120.570 -0.441 0.000 3.927 185 I HA 0.545 4.715 4.170 -0.000 0.000 0.332 185 I C 1.351 177.132 176.117 -0.561 0.000 1.485 185 I CA 0.492 61.248 61.300 -0.906 0.000 1.131 185 I CB 0.397 37.536 38.000 -1.434 0.000 1.092 185 I HN 0.059 nan 8.210 nan 0.000 0.410 186 A N 1.279 123.951 122.820 -0.246 0.000 2.238 186 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 186 A C 1.497 179.088 177.584 0.010 0.000 1.177 186 A CA 0.357 52.337 52.037 -0.095 0.000 0.804 186 A CB -0.934 18.024 19.000 -0.070 0.000 0.823 186 A HN 0.543 nan 8.150 nan 0.000 0.482 187 G N 0.621 109.454 108.800 0.055 0.000 2.414 187 G HA2 0.216 4.176 3.960 -0.000 0.000 0.236 187 G HA3 0.216 4.176 3.960 -0.000 0.000 0.236 187 G C 0.744 175.775 174.900 0.217 0.000 1.293 187 G CA 0.359 45.562 45.100 0.171 0.000 0.869 187 G HN 0.660 nan 8.290 nan 0.000 0.556 188 E N 1.350 121.671 120.200 0.203 0.000 2.209 188 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 188 E C 0.864 177.550 176.600 0.144 0.000 0.993 188 E CA 0.865 57.350 56.400 0.142 0.000 0.819 188 E CB 0.035 29.788 29.700 0.088 0.000 0.745 188 E HN 0.320 nan 8.360 nan 0.000 0.477 189 K N -0.090 120.424 120.400 0.190 0.000 2.414 189 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 189 K C 0.999 177.704 176.600 0.176 0.000 1.026 189 K CA -0.296 56.069 56.287 0.131 0.000 1.108 189 K CB -0.123 32.404 32.500 0.045 0.000 0.855 189 K HN 0.144 nan 8.250 nan 0.000 0.517 190 F N 2.406 122.433 119.950 0.129 0.000 2.095 190 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 190 F C 1.987 177.908 175.800 0.201 0.000 1.104 190 F CA 1.900 60.004 58.000 0.172 0.000 1.232 190 F CB -0.034 39.055 39.000 0.148 0.000 0.987 190 F HN 0.075 nan 8.300 nan 0.000 0.475 191 A N -0.224 122.798 122.820 0.336 0.000 1.902 191 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 191 A C 2.223 179.960 177.584 0.254 0.000 1.181 191 A CA 1.791 54.082 52.037 0.423 0.000 0.623 191 A CB -1.025 18.272 19.000 0.495 0.000 0.818 191 A HN 0.619 nan 8.150 nan 0.000 0.443 192 E N -0.306 119.976 120.200 0.137 0.000 2.150 192 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 192 E C 1.817 178.430 176.600 0.022 0.000 0.985 192 E CA 0.876 57.322 56.400 0.077 0.000 0.814 192 E CB -0.148 29.584 29.700 0.052 0.000 0.752 192 E HN 0.637 nan 8.360 nan 0.000 0.466 193 L N -0.343 120.843 121.223 -0.061 0.000 2.162 193 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 193 L C 2.188 178.982 176.870 -0.128 0.000 1.086 193 L CA 0.459 55.227 54.840 -0.119 0.000 0.778 193 L CB -0.235 41.534 42.059 -0.482 0.000 0.928 193 L HN 0.194 nan 8.230 nan 0.000 0.446 194 F N -0.389 119.325 119.950 -0.393 0.000 2.164 194 F HA -0.076 4.451 4.527 -0.000 0.000 0.287 194 F C 2.338 177.898 175.800 -0.401 0.000 1.086 194 F CA 0.965 58.652 58.000 -0.522 0.000 1.249 194 F CB -0.449 37.824 39.000 -1.212 0.000 1.059 194 F HN -0.137 nan 8.300 nan 0.000 0.490 195 Y N 0.851 121.004 120.300 -0.246 0.000 2.207 195 Y HA -0.104 4.446 4.550 -0.000 0.000 0.287 195 Y C -0.575 175.164 175.900 -0.268 0.000 1.156 195 Y CA 1.549 59.481 58.100 -0.279 0.000 1.182 195 Y CB -2.488 35.962 38.460 -0.017 0.000 0.979 195 Y HN 0.158 nan 8.280 nan 0.000 0.521 196 P HA -0.055 nan 4.420 nan 0.000 0.230 196 P C 0.532 177.756 177.300 -0.127 0.000 1.158 196 P CA 1.378 64.445 63.100 -0.055 0.000 0.769 196 P CB 0.196 31.892 31.700 -0.007 0.000 0.807 197 N N -2.310 116.234 118.700 -0.260 0.000 2.181 197 N HA 0.023 4.763 4.740 -0.000 0.000 0.207 197 N C 0.021 175.315 175.510 -0.361 0.000 1.182 197 N CA -0.072 52.805 53.050 -0.289 0.000 0.893 197 N CB 0.022 38.286 38.487 -0.372 0.000 1.032 197 N HN 0.119 nan 8.380 nan 0.000 0.513 198 C N 2.204 121.181 119.300 -0.539 0.000 2.632 198 C HA 0.190 4.650 4.460 -0.000 0.000 0.415 198 C C 1.482 176.325 174.990 -0.245 0.000 1.332 198 C CA 0.028 58.715 59.018 -0.553 0.000 1.874 198 C CB -0.264 26.943 27.740 -0.888 0.000 2.596 198 C HN 0.316 nan 8.230 nan 0.000 0.590 199 K N 2.205 122.515 120.400 -0.150 0.000 2.355 199 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 199 K C -0.005 176.576 176.600 -0.031 0.000 1.039 199 K CA 0.065 56.308 56.287 -0.072 0.000 1.075 199 K CB 0.228 32.697 32.500 -0.051 0.000 0.870 199 K HN 0.653 nan 8.250 nan 0.000 0.540 200 D N 1.533 121.922 120.400 -0.017 0.000 2.473 200 D HA 0.045 4.684 4.640 -0.000 0.000 0.226 200 D C -0.108 176.229 176.300 0.062 0.000 1.089 200 D CA -0.127 53.891 54.000 0.030 0.000 0.883 200 D CB 0.993 41.823 40.800 0.050 0.000 1.029 200 D HN -0.066 nan 8.370 nan 0.000 0.517 201 D N 2.563 122.996 120.400 0.055 0.000 2.218 201 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 201 D C 1.792 178.157 176.300 0.109 0.000 0.976 201 D CA 0.819 54.866 54.000 0.078 0.000 0.853 201 D CB 0.173 41.005 40.800 0.054 0.000 0.939 201 D HN 0.549 nan 8.370 nan 0.000 0.481 202 A N 0.466 123.343 122.820 0.097 0.000 1.930 202 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 202 A C 2.334 180.016 177.584 0.164 0.000 1.175 202 A CA 0.714 52.816 52.037 0.109 0.000 0.627 202 A CB -0.520 18.523 19.000 0.072 0.000 0.815 202 A HN 0.178 nan 8.150 nan 0.000 0.443 203 I N -0.406 120.266 120.570 0.170 0.000 2.202 203 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 203 I C 3.010 179.330 176.117 0.339 0.000 1.091 203 I CA 0.927 62.368 61.300 0.234 0.000 1.368 203 I CB -0.385 37.746 38.000 0.219 0.000 1.058 203 I HN 0.348 nan 8.210 nan 0.000 0.410 204 A N 1.190 124.226 122.820 0.360 0.000 1.892 204 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 204 A C 2.026 179.860 177.584 0.417 0.000 1.188 204 A CA 2.232 54.587 52.037 0.530 0.000 0.631 204 A CB -0.772 18.486 19.000 0.430 0.000 0.822 204 A HN 0.430 nan 8.150 nan 0.000 0.447 205 N N -1.883 116.972 118.700 0.258 0.000 2.309 205 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 205 N C 1.473 177.079 175.510 0.160 0.000 1.018 205 N CA 1.451 54.603 53.050 0.169 0.000 0.876 205 N CB -0.516 38.044 38.487 0.122 0.000 0.972 205 N HN 0.703 nan 8.380 nan 0.000 0.434 206 Y N 1.519 121.893 120.300 0.122 0.000 2.220 206 Y HA 0.042 4.592 4.550 -0.000 0.000 0.291 206 Y C 2.081 178.041 175.900 0.099 0.000 1.129 206 Y CA 1.084 59.236 58.100 0.087 0.000 1.161 206 Y CB -0.299 38.201 38.460 0.066 0.000 0.997 206 Y HN -0.072 nan 8.280 nan 0.000 0.522 207 L N -0.224 121.085 121.223 0.143 0.000 2.083 207 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 207 L C 2.490 179.386 176.870 0.043 0.000 1.083 207 L CA 1.482 56.371 54.840 0.081 0.000 0.752 207 L CB -0.558 41.645 42.059 0.241 0.000 0.899 207 L HN 0.151 nan 8.230 nan 0.000 0.433 208 R N 0.045 120.609 120.500 0.107 0.000 2.120 208 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 208 R C 2.513 178.778 176.300 -0.058 0.000 1.123 208 R CA 1.577 57.694 56.100 0.027 0.000 0.975 208 R CB -0.267 30.028 30.300 -0.009 0.000 0.866 208 R HN 0.457 nan 8.270 nan 0.000 0.446 209 S N 0.284 115.904 115.700 -0.133 0.000 2.522 209 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 209 S C 1.829 176.313 174.600 -0.194 0.000 0.986 209 S CA 0.394 58.495 58.200 -0.164 0.000 0.929 209 S CB -0.152 62.930 63.200 -0.197 0.000 0.769 209 S HN 0.221 nan 8.310 nan 0.000 0.529 210 L N 0.972 122.057 121.223 -0.230 0.000 2.275 210 L HA 0.065 4.405 4.340 -0.000 0.000 0.215 210 L C 0.531 177.337 176.870 -0.106 0.000 1.119 210 L CA 0.576 55.300 54.840 -0.192 0.000 0.790 210 L CB -0.485 41.464 42.059 -0.183 0.000 0.919 210 L HN 0.309 nan 8.230 nan 0.000 0.443 211 D N 0.000 120.352 120.400 -0.081 0.000 6.856 211 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 211 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 211 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683