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 2ypn_1_A DATA FIRST_RESID 3 DATA SEQUENCE DNVLRIATRQ SPLALWQAHY VKDKLMASHP GLVVELVPMV XXXXXXXXXX DATA SEQUENCE XXXXXXXGLF VKELEVALLE NRADIAVHSM KDVPVEFPQG LGLVTICERE DATA SEQUENCE DPRDAFVSNN YDSLDALPAG SIVGTSSLRR QCQLAERRPD LIIRSLRGNV DATA SEQUENCE GTRLSKLDNG EYDAIILAVA GLKRLGLESR IRAALPPEIS LPAVGQGAVG DATA SEQUENCE IECRLDDSRT RELLAALNHH ETALRVTAER AMNTRLEGGC QVPIGSYAEL DATA SEQUENCE IDGEIWLRAL VGAPDGSQII RGERRGAPQD AEQMGISLAE ELLNNGAREI DATA SEQUENCE LAEVYNGDAP A 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.275 176.300 -0.042 0.000 2.045 3 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 3 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 4 N N 1.145 119.822 118.700 -0.038 0.000 2.187 4 N HA 0.084 4.820 4.740 -0.007 0.000 0.212 4 N C -0.765 174.717 175.510 -0.045 0.000 1.152 4 N CA -0.024 52.999 53.050 -0.045 0.000 0.872 4 N CB 0.601 39.069 38.487 -0.033 0.000 1.025 4 N HN 0.089 nan 8.380 nan 0.000 0.514 5 V N 1.994 121.883 119.914 -0.042 0.000 2.439 5 V HA 0.381 4.497 4.120 -0.007 0.000 0.282 5 V C -0.248 175.818 176.094 -0.047 0.000 1.039 5 V CA -0.818 61.458 62.300 -0.040 0.000 0.913 5 V CB 2.037 33.840 31.823 -0.032 0.000 0.983 5 V HN 0.212 nan 8.190 nan 0.000 0.460 6 L N 6.402 127.595 121.223 -0.050 0.000 2.372 6 L HA 0.578 4.914 4.340 -0.007 0.000 0.274 6 L C -0.313 176.528 176.870 -0.049 0.000 0.988 6 L CA -0.367 54.441 54.840 -0.053 0.000 0.833 6 L CB 1.583 43.605 42.059 -0.063 0.000 1.236 6 L HN 0.683 nan 8.230 nan 0.000 0.410 7 R N 5.714 126.188 120.500 -0.043 0.000 2.229 7 R HA 0.569 4.905 4.340 -0.007 0.000 0.328 7 R C -0.560 175.714 176.300 -0.044 0.000 1.009 7 R CA -0.431 55.644 56.100 -0.042 0.000 0.864 7 R CB 1.610 31.890 30.300 -0.033 0.000 1.085 7 R HN 0.526 nan 8.270 nan 0.000 0.453 8 I N 2.704 123.242 120.570 -0.053 0.000 2.312 8 I HA 0.296 4.462 4.170 -0.007 0.000 0.290 8 I C 0.282 176.366 176.117 -0.055 0.000 1.008 8 I CA -0.600 60.665 61.300 -0.057 0.000 1.226 8 I CB 1.680 39.637 38.000 -0.071 0.000 1.371 8 I HN 0.628 nan 8.210 nan 0.000 0.468 9 A N 4.807 127.596 122.820 -0.053 0.000 2.331 9 A HA 0.743 5.059 4.320 -0.007 0.000 0.283 9 A C -0.040 177.504 177.584 -0.067 0.000 1.142 9 A CA -0.161 51.848 52.037 -0.047 0.000 0.812 9 A CB 1.155 20.135 19.000 -0.033 0.000 1.074 9 A HN 0.675 nan 8.150 nan 0.000 0.497 10 T N 1.045 115.573 114.554 -0.045 0.000 2.802 10 T HA 0.455 4.800 4.350 -0.007 0.000 0.311 10 T C -0.202 174.495 174.700 -0.005 0.000 1.405 10 T CA -0.705 61.371 62.100 -0.040 0.000 1.016 10 T CB 0.811 69.663 68.868 -0.027 0.000 1.352 10 T HN 0.807 nan 8.240 nan 0.000 0.498 11 R N 0.948 121.455 120.500 0.013 0.000 2.822 11 R HA 0.299 4.634 4.340 -0.007 0.000 0.277 11 R C 0.688 177.009 176.300 0.035 0.000 1.102 11 R CA -0.074 56.044 56.100 0.031 0.000 1.207 11 R CB 0.193 30.520 30.300 0.045 0.000 1.139 11 R HN 0.610 nan 8.270 nan 0.000 0.557 12 Q N 0.065 119.887 119.800 0.037 0.000 2.175 12 Q HA 0.099 4.435 4.340 -0.007 0.000 0.225 12 Q C -0.265 175.763 176.000 0.047 0.000 0.837 12 Q CA -0.285 55.542 55.803 0.040 0.000 1.032 12 Q CB 1.092 29.848 28.738 0.031 0.000 1.137 12 Q HN 0.555 nan 8.270 nan 0.000 0.483 13 S N -0.743 114.988 115.700 0.051 0.000 2.632 13 S HA 0.272 4.737 4.470 -0.007 0.000 0.267 13 S C -1.952 172.690 174.600 0.070 0.000 1.276 13 S CA -1.183 57.047 58.200 0.050 0.000 0.998 13 S CB 1.241 64.466 63.200 0.042 0.000 0.953 13 S HN -0.175 nan 8.310 nan 0.000 0.547 14 P HA -0.105 nan 4.420 nan 0.000 0.215 14 P C 1.635 179.014 177.300 0.132 0.000 1.157 14 P CA 0.628 63.779 63.100 0.085 0.000 0.874 14 P CB -0.014 31.718 31.700 0.052 0.000 0.790 15 L N -0.501 120.779 121.223 0.095 0.000 2.027 15 L HA -0.086 4.250 4.340 -0.007 0.000 0.206 15 L C 2.200 179.183 176.870 0.188 0.000 1.074 15 L CA 2.041 56.949 54.840 0.114 0.000 0.745 15 L CB -1.567 40.508 42.059 0.027 0.000 0.898 15 L HN -0.132 nan 8.230 nan 0.000 0.433 16 A N -0.662 122.239 122.820 0.135 0.000 1.902 16 A HA -0.180 4.136 4.320 -0.007 0.000 0.217 16 A C 2.251 179.930 177.584 0.158 0.000 1.181 16 A CA 1.996 54.111 52.037 0.130 0.000 0.623 16 A CB -0.917 18.134 19.000 0.084 0.000 0.818 16 A HN 0.491 nan 8.150 nan 0.000 0.443 17 L N -2.794 118.530 121.223 0.169 0.000 2.275 17 L HA -0.147 4.189 4.340 -0.007 0.000 0.215 17 L C 2.366 179.409 176.870 0.289 0.000 1.119 17 L CA 1.038 55.996 54.840 0.196 0.000 0.790 17 L CB -0.327 41.841 42.059 0.181 0.000 0.919 17 L HN 0.761 nan 8.230 nan 0.000 0.443 18 W N 0.892 122.264 121.300 0.120 0.000 2.407 18 W HA -0.185 4.471 4.660 -0.007 0.000 0.305 18 W C 2.552 179.164 176.519 0.155 0.000 1.196 18 W CA 1.253 58.664 57.345 0.112 0.000 1.311 18 W CB 0.016 29.497 29.460 0.035 0.000 1.135 18 W HN 0.079 nan 8.180 nan 0.000 0.514 19 Q N -0.002 120.063 119.800 0.441 0.000 2.124 19 Q HA -0.162 4.174 4.340 -0.007 0.000 0.202 19 Q C 2.397 178.484 176.000 0.146 0.000 0.977 19 Q CA 1.619 57.612 55.803 0.318 0.000 0.850 19 Q CB -0.647 28.265 28.738 0.291 0.000 0.901 19 Q HN 0.370 nan 8.270 nan 0.000 0.429 20 A N 0.713 123.587 122.820 0.090 0.000 1.877 20 A HA -0.239 4.077 4.320 -0.007 0.000 0.216 20 A C 1.577 179.108 177.584 -0.088 0.000 1.186 20 A CA 1.793 53.825 52.037 -0.008 0.000 0.620 20 A CB -0.804 18.172 19.000 -0.041 0.000 0.822 20 A HN 0.366 nan 8.150 nan 0.000 0.443 21 H N -2.832 116.160 119.070 -0.130 0.000 2.387 21 H HA -0.147 4.405 4.556 -0.006 0.000 0.299 21 H C 1.868 177.043 175.328 -0.255 0.000 1.090 21 H CA 2.195 58.122 56.048 -0.201 0.000 1.332 21 H CB -0.304 29.295 29.762 -0.271 0.000 1.386 21 H HN 0.683 nan 8.280 nan 0.000 0.516 22 Y N 0.632 120.701 120.300 -0.384 0.000 2.097 22 Y HA -0.271 4.274 4.550 -0.008 0.000 0.282 22 Y C 2.285 178.078 175.900 -0.177 0.000 1.152 22 Y CA 1.556 59.407 58.100 -0.415 0.000 1.136 22 Y CB -0.634 37.489 38.460 -0.561 0.000 0.975 22 Y HN -0.008 nan 8.280 nan 0.000 0.498 23 V N 1.258 121.099 119.914 -0.122 0.000 2.358 23 V HA -0.296 3.820 4.120 -0.007 0.000 0.246 23 V C 2.467 178.464 176.094 -0.162 0.000 1.047 23 V CA 2.270 64.478 62.300 -0.154 0.000 1.035 23 V CB -0.779 31.038 31.823 -0.010 0.000 0.658 23 V HN 0.416 nan 8.190 nan 0.000 0.452 24 K N 0.110 120.425 120.400 -0.142 0.000 2.032 24 K HA -0.260 4.056 4.320 -0.007 0.000 0.209 24 K C 1.868 178.395 176.600 -0.122 0.000 1.048 24 K CA 2.163 58.373 56.287 -0.128 0.000 0.927 24 K CB -0.320 32.082 32.500 -0.164 0.000 0.712 24 K HN 0.419 nan 8.250 nan 0.000 0.441 25 D N 0.781 121.092 120.400 -0.148 0.000 2.104 25 D HA -0.155 4.481 4.640 -0.007 0.000 0.194 25 D C 1.908 178.115 176.300 -0.155 0.000 0.994 25 D CA 1.053 54.971 54.000 -0.136 0.000 0.830 25 D CB -0.027 40.683 40.800 -0.149 0.000 0.959 25 D HN 0.173 nan 8.370 nan 0.000 0.452 26 K N 0.496 120.754 120.400 -0.237 0.000 2.097 26 K HA -0.045 4.271 4.320 -0.007 0.000 0.206 26 K C 2.429 178.959 176.600 -0.116 0.000 1.049 26 K CA 0.279 56.437 56.287 -0.215 0.000 0.933 26 K CB -0.611 31.696 32.500 -0.322 0.000 0.717 26 K HN 0.262 nan 8.250 nan 0.000 0.442 27 L N 0.315 121.492 121.223 -0.077 0.000 2.027 27 L HA -0.162 4.174 4.340 -0.007 0.000 0.206 27 L C 2.482 179.380 176.870 0.047 0.000 1.074 27 L CA 0.895 55.753 54.840 0.030 0.000 0.745 27 L CB -0.351 41.720 42.059 0.020 0.000 0.898 27 L HN 0.120 nan 8.230 nan 0.000 0.433 28 M N -0.592 119.001 119.600 -0.012 0.000 2.159 28 M HA -0.162 4.314 4.480 -0.007 0.000 0.263 28 M C 2.520 178.802 176.300 -0.031 0.000 1.063 28 M CA 1.923 57.217 55.300 -0.010 0.000 1.110 28 M CB -1.443 31.139 32.600 -0.029 0.000 1.374 28 M HN 0.284 nan 8.290 nan 0.000 0.411 29 A N -0.596 122.186 122.820 -0.063 0.000 1.930 29 A HA -0.077 4.239 4.320 -0.007 0.000 0.217 29 A C 2.424 179.935 177.584 -0.121 0.000 1.175 29 A CA 1.963 53.953 52.037 -0.078 0.000 0.627 29 A CB -0.606 18.345 19.000 -0.082 0.000 0.815 29 A HN 0.510 nan 8.150 nan 0.000 0.443 30 S N -1.023 114.563 115.700 -0.190 0.000 2.446 30 S HA 0.049 4.514 4.470 -0.007 0.000 0.225 30 S C -0.039 174.197 174.600 -0.607 0.000 1.016 30 S CA 0.441 58.399 58.200 -0.404 0.000 0.943 30 S CB -0.148 62.743 63.200 -0.515 0.000 0.786 30 S HN 0.775 nan 8.310 nan 0.000 0.508 31 H N -0.244 118.807 119.070 -0.033 0.000 2.917 31 H HA 0.310 4.862 4.556 -0.007 0.000 0.279 31 H C -2.508 172.803 175.328 -0.029 0.000 1.211 31 H CA -1.515 54.516 56.048 -0.028 0.000 1.534 31 H CB 1.022 30.767 29.762 -0.029 0.000 1.581 31 H HN -0.002 nan 8.280 nan 0.000 0.510 32 P HA -0.079 nan 4.420 nan 0.000 0.228 32 P C 1.498 178.813 177.300 0.025 0.000 1.151 32 P CA 1.002 64.114 63.100 0.020 0.000 0.770 32 P CB 0.437 32.139 31.700 0.003 0.000 0.786 33 G N -1.458 107.366 108.800 0.041 0.000 3.126 33 G HA2 0.095 4.051 3.960 -0.007 0.000 0.224 33 G HA3 0.095 4.051 3.960 -0.007 0.000 0.224 33 G C 0.155 175.061 174.900 0.010 0.000 1.142 33 G CA -0.034 45.079 45.100 0.021 0.000 0.759 33 G HN 0.176 nan 8.290 nan 0.000 0.550 34 L N 1.771 123.006 121.223 0.020 0.000 2.416 34 L HA 0.457 4.793 4.340 -0.007 0.000 0.272 34 L C -0.185 176.675 176.870 -0.016 0.000 1.161 34 L CA -0.240 54.594 54.840 -0.010 0.000 0.845 34 L CB 1.566 43.617 42.059 -0.014 0.000 1.119 34 L HN -0.137 nan 8.230 nan 0.000 0.464 35 V N 6.246 126.143 119.914 -0.027 0.000 2.350 35 V HA 0.352 4.468 4.120 -0.007 0.000 0.276 35 V C -0.214 175.858 176.094 -0.038 0.000 1.028 35 V CA -0.627 61.656 62.300 -0.028 0.000 0.860 35 V CB 1.460 33.267 31.823 -0.026 0.000 0.990 35 V HN 0.520 nan 8.190 nan 0.000 0.453 36 V N 5.571 125.459 119.914 -0.043 0.000 2.398 36 V HA 0.437 4.553 4.120 -0.007 0.000 0.286 36 V C 0.041 176.098 176.094 -0.063 0.000 1.026 36 V CA -0.567 61.699 62.300 -0.057 0.000 0.868 36 V CB 1.571 33.354 31.823 -0.068 0.000 0.982 36 V HN 0.909 nan 8.190 nan 0.000 0.443 37 E N 4.703 124.866 120.200 -0.061 0.000 2.212 37 E HA 0.608 4.954 4.350 -0.007 0.000 0.268 37 E C -1.252 175.307 176.600 -0.070 0.000 0.902 37 E CA -0.764 55.601 56.400 -0.059 0.000 0.779 37 E CB 2.560 32.234 29.700 -0.042 0.000 1.172 37 E HN 0.494 nan 8.360 nan 0.000 0.409 38 L N 2.209 123.387 121.223 -0.076 0.000 2.295 38 L HA 0.400 4.736 4.340 -0.007 0.000 0.285 38 L C -0.459 176.382 176.870 -0.048 0.000 1.035 38 L CA -0.904 53.889 54.840 -0.079 0.000 0.806 38 L CB 1.353 43.347 42.059 -0.107 0.000 1.214 38 L HN 0.335 nan 8.230 nan 0.000 0.426 39 V N 3.591 123.481 119.914 -0.041 0.000 2.271 39 V HA 0.234 4.349 4.120 -0.007 0.000 0.259 39 V C -2.235 173.848 176.094 -0.019 0.000 1.030 39 V CA -1.431 60.854 62.300 -0.025 0.000 0.957 39 V CB 0.542 32.351 31.823 -0.022 0.000 1.186 39 V HN 0.603 nan 8.190 nan 0.000 0.471 40 P HA 0.436 nan 4.420 nan 0.000 0.272 40 P C -0.450 176.851 177.300 0.003 0.000 1.223 40 P CA -0.097 63.001 63.100 -0.003 0.000 0.784 40 P CB 0.602 32.306 31.700 0.006 0.000 0.923 41 M N -0.057 119.547 119.600 0.008 0.000 2.471 41 M HA 0.433 4.909 4.480 -0.007 0.000 0.284 41 M C -0.583 175.728 176.300 0.018 0.000 1.203 41 M CA -1.229 54.078 55.300 0.012 0.000 0.915 41 M CB 1.465 34.072 32.600 0.010 0.000 1.734 41 M HN 0.026 nan 8.290 nan 0.000 0.485 61 L N -0.257 120.960 121.223 -0.010 0.000 2.291 61 L HA 0.462 4.798 4.340 -0.007 0.000 0.214 61 L C 2.927 179.808 176.870 0.019 0.000 1.120 61 L CA 2.689 57.531 54.840 0.003 0.000 0.799 61 L CB -1.826 40.235 42.059 0.004 0.000 0.925 61 L HN 1.642 nan 8.230 nan 0.000 0.446 62 F N -1.633 118.330 119.950 0.022 0.000 2.769 62 F HA 0.440 4.963 4.527 -0.007 0.000 0.304 62 F C 1.802 177.653 175.800 0.085 0.000 1.158 62 F CA 1.442 59.470 58.000 0.046 0.000 1.398 62 F CB -0.329 38.696 39.000 0.041 0.000 1.094 62 F HN 0.167 nan 8.300 nan 0.000 0.553 63 V N -2.253 117.703 119.914 0.070 0.000 3.221 63 V HA 0.032 4.148 4.120 -0.007 0.000 0.254 63 V C 1.914 178.065 176.094 0.096 0.000 1.586 63 V CA 0.667 63.037 62.300 0.118 0.000 1.074 63 V CB 0.475 32.302 31.823 0.006 0.000 0.912 63 V HN 0.342 nan 8.190 nan 0.000 0.426 64 K N 1.613 122.041 120.400 0.046 0.000 2.063 64 K HA -0.173 4.143 4.320 -0.007 0.000 0.208 64 K C 1.851 178.480 176.600 0.047 0.000 1.048 64 K CA 1.987 58.296 56.287 0.036 0.000 0.928 64 K CB -0.083 32.426 32.500 0.014 0.000 0.713 64 K HN 0.489 nan 8.250 nan 0.000 0.442 65 E N -0.081 120.147 120.200 0.047 0.000 2.106 65 E HA -0.092 4.254 4.350 -0.007 0.000 0.192 65 E C 1.831 178.461 176.600 0.049 0.000 0.984 65 E CA 1.186 57.611 56.400 0.040 0.000 0.806 65 E CB -0.100 29.620 29.700 0.033 0.000 0.750 65 E HN 0.238 nan 8.360 nan 0.000 0.458 66 L N 0.615 121.880 121.223 0.071 0.000 2.141 66 L HA -0.145 4.191 4.340 -0.007 0.000 0.209 66 L C 2.129 179.050 176.870 0.086 0.000 1.094 66 L CA 1.158 56.041 54.840 0.071 0.000 0.763 66 L CB -0.372 41.743 42.059 0.093 0.000 0.908 66 L HN 0.138 nan 8.230 nan 0.000 0.437 67 E N -0.183 120.081 120.200 0.108 0.000 2.107 67 E HA -0.139 4.207 4.350 -0.007 0.000 0.191 67 E C 2.331 178.971 176.600 0.066 0.000 0.982 67 E CA 0.926 57.388 56.400 0.103 0.000 0.809 67 E CB 0.017 29.784 29.700 0.112 0.000 0.756 67 E HN 0.265 nan 8.360 nan 0.000 0.459 68 V N 1.504 121.448 119.914 0.050 0.000 2.358 68 V HA -0.256 3.860 4.120 -0.007 0.000 0.246 68 V C 2.354 178.465 176.094 0.029 0.000 1.047 68 V CA 1.789 64.110 62.300 0.035 0.000 1.035 68 V CB -0.641 31.199 31.823 0.027 0.000 0.658 68 V HN 0.296 nan 8.190 nan 0.000 0.452 69 A N -0.278 122.559 122.820 0.029 0.000 1.933 69 A HA -0.160 4.156 4.320 -0.007 0.000 0.218 69 A C 2.217 179.813 177.584 0.018 0.000 1.175 69 A CA 1.756 53.804 52.037 0.019 0.000 0.628 69 A CB -0.481 18.528 19.000 0.015 0.000 0.814 69 A HN 0.509 nan 8.150 nan 0.000 0.444 70 L N -0.913 120.327 121.223 0.029 0.000 2.056 70 L HA -0.127 4.209 4.340 -0.007 0.000 0.207 70 L C 2.517 179.400 176.870 0.022 0.000 1.078 70 L CA 0.951 55.806 54.840 0.026 0.000 0.749 70 L CB -0.475 41.610 42.059 0.042 0.000 0.901 70 L HN 0.361 nan 8.230 nan 0.000 0.433 71 L N -0.033 121.207 121.223 0.028 0.000 2.141 71 L HA -0.164 4.172 4.340 -0.007 0.000 0.209 71 L C 1.972 178.851 176.870 0.015 0.000 1.094 71 L CA 1.065 55.918 54.840 0.022 0.000 0.763 71 L CB -0.309 41.766 42.059 0.027 0.000 0.908 71 L HN 0.424 nan 8.230 nan 0.000 0.437 72 E N -0.893 119.315 120.200 0.013 0.000 2.437 72 E HA -0.005 4.341 4.350 -0.007 0.000 0.195 72 E C -0.039 176.563 176.600 0.005 0.000 1.029 72 E CA -0.102 56.303 56.400 0.008 0.000 0.948 72 E CB -0.343 29.362 29.700 0.009 0.000 1.082 72 E HN 0.304 nan 8.360 nan 0.000 0.456 73 N N 1.011 119.713 118.700 0.004 0.000 2.721 73 N HA -0.218 4.518 4.740 -0.007 0.000 0.249 73 N C 0.318 175.826 175.510 -0.003 0.000 1.072 73 N CA 0.660 53.710 53.050 -0.001 0.000 0.710 73 N CB -0.575 37.910 38.487 -0.003 0.000 0.993 73 N HN 0.285 nan 8.380 nan 0.000 0.547 74 R N -0.870 119.629 120.500 -0.001 0.000 2.300 74 R HA 0.451 4.787 4.340 -0.007 0.000 0.199 74 R C 0.264 176.559 176.300 -0.008 0.000 0.920 74 R CA 0.935 57.033 56.100 -0.003 0.000 1.046 74 R CB 0.584 30.884 30.300 -0.000 0.000 0.984 74 R HN 0.301 nan 8.270 nan 0.000 0.493 75 A N -0.675 122.141 122.820 -0.007 0.000 2.602 75 A HA 0.359 4.675 4.320 -0.007 0.000 0.290 75 A C -0.946 176.630 177.584 -0.014 0.000 1.114 75 A CA -0.813 51.216 52.037 -0.014 0.000 0.683 75 A CB 1.395 20.387 19.000 -0.013 0.000 1.281 75 A HN -0.032 nan 8.150 nan 0.000 0.416 76 D N -0.566 119.822 120.400 -0.021 0.000 2.514 76 D HA 0.215 4.851 4.640 -0.007 0.000 0.249 76 D C 0.507 176.796 176.300 -0.018 0.000 1.036 76 D CA 1.451 55.438 54.000 -0.021 0.000 0.911 76 D CB 0.653 41.435 40.800 -0.030 0.000 1.145 76 D HN 0.655 nan 8.370 nan 0.000 0.495 77 I N -2.394 118.162 120.570 -0.023 0.000 3.095 77 I HA 0.752 4.917 4.170 -0.007 0.000 0.310 77 I C -1.658 174.437 176.117 -0.037 0.000 1.196 77 I CA -1.336 59.952 61.300 -0.019 0.000 0.985 77 I CB 2.682 40.669 38.000 -0.021 0.000 1.250 77 I HN -0.242 nan 8.210 nan 0.000 0.446 78 A N 3.369 126.158 122.820 -0.051 0.000 2.359 78 A HA 0.755 5.071 4.320 -0.007 0.000 0.303 78 A C -1.051 176.359 177.584 -0.290 0.000 1.066 78 A CA -0.622 51.312 52.037 -0.171 0.000 0.730 78 A CB 1.688 20.593 19.000 -0.158 0.000 1.211 78 A HN 0.535 nan 8.150 nan 0.000 0.439 79 V N 3.757 123.492 119.914 -0.298 0.000 2.383 79 V HA 0.456 4.572 4.120 -0.007 0.000 0.275 79 V C -0.253 175.678 176.094 -0.271 0.000 1.036 79 V CA -0.124 62.067 62.300 -0.182 0.000 0.889 79 V CB 0.542 32.344 31.823 -0.036 0.000 0.985 79 V HN 1.020 nan 8.190 nan 0.000 0.459 80 H N 1.001 120.124 119.070 0.089 0.000 2.864 80 H HA 0.601 5.152 4.556 -0.009 0.000 0.354 80 H C -0.343 175.034 175.328 0.082 0.000 1.208 80 H CA -0.806 55.291 56.048 0.082 0.000 1.191 80 H CB 1.399 31.210 29.762 0.082 0.000 1.889 80 H HN 0.512 nan 8.280 nan 0.000 0.574 81 S N 1.875 117.703 115.700 0.212 0.000 2.452 81 S HA 0.049 4.515 4.470 -0.007 0.000 0.284 81 S C 1.284 175.955 174.600 0.118 0.000 1.171 81 S CA -0.681 57.595 58.200 0.126 0.000 1.064 81 S CB 0.621 63.867 63.200 0.077 0.000 0.967 81 S HN 0.520 nan 8.310 nan 0.000 0.484 82 M N 3.455 123.119 119.600 0.107 0.000 2.152 82 M HA -0.244 4.232 4.480 -0.007 0.000 0.251 82 M C 2.064 178.394 176.300 0.050 0.000 1.080 82 M CA 1.897 57.249 55.300 0.087 0.000 1.079 82 M CB -1.285 31.364 32.600 0.082 0.000 1.317 82 M HN 0.768 nan 8.290 nan 0.000 0.404 83 K N -1.166 119.257 120.400 0.037 0.000 2.515 83 K HA -0.117 4.199 4.320 -0.007 0.000 0.196 83 K C 0.673 177.273 176.600 0.000 0.000 1.038 83 K CA 1.345 57.642 56.287 0.016 0.000 0.967 83 K CB -0.123 32.383 32.500 0.010 0.000 0.780 83 K HN 0.288 nan 8.250 nan 0.000 0.483 84 D N 0.911 121.315 120.400 0.005 0.000 2.389 84 D HA 0.047 4.683 4.640 -0.007 0.000 0.206 84 D C -0.132 176.119 176.300 -0.082 0.000 1.055 84 D CA 0.070 54.061 54.000 -0.015 0.000 0.856 84 D CB 0.555 41.373 40.800 0.029 0.000 0.957 84 D HN -0.034 nan 8.370 nan 0.000 0.509 85 V N 4.608 124.463 119.914 -0.098 0.000 2.521 85 V HA 0.093 4.209 4.120 -0.007 0.000 0.286 85 V C -1.721 174.256 176.094 -0.195 0.000 1.034 85 V CA -0.978 61.208 62.300 -0.190 0.000 1.045 85 V CB 0.725 32.508 31.823 -0.066 0.000 0.974 85 V HN 0.025 nan 8.190 nan 0.000 0.480 86 P HA 0.107 nan 4.420 nan 0.000 0.272 86 P C 0.850 177.857 177.300 -0.488 0.000 1.240 86 P CA -0.147 62.740 63.100 -0.355 0.000 0.791 86 P CB 0.825 32.302 31.700 -0.372 0.000 0.978 87 V N -2.740 116.965 119.914 -0.349 0.000 3.129 87 V HA 0.139 4.255 4.120 -0.007 0.000 0.259 87 V C 0.637 176.519 176.094 -0.352 0.000 1.116 87 V CA 0.955 63.092 62.300 -0.271 0.000 1.127 87 V CB -1.034 30.714 31.823 -0.125 0.000 0.742 87 V HN 0.401 nan 8.190 nan 0.000 0.474 88 E N -0.116 119.797 120.200 -0.478 0.000 2.238 88 E HA 0.680 5.026 4.350 -0.007 0.000 0.267 88 E C -1.699 174.573 176.600 -0.547 0.000 0.887 88 E CA -0.657 55.536 56.400 -0.345 0.000 0.769 88 E CB 2.247 31.845 29.700 -0.169 0.000 1.187 88 E HN 0.371 nan 8.360 nan 0.000 0.416 89 F N 1.265 121.203 119.950 -0.020 0.000 2.563 89 F HA 0.413 4.944 4.527 0.005 0.000 0.316 89 F C -1.995 173.800 175.800 -0.008 0.000 1.076 89 F CA -2.296 55.695 58.000 -0.014 0.000 0.921 89 F CB 0.979 39.975 39.000 -0.007 0.000 1.209 89 F HN 0.244 nan 8.300 nan 0.000 0.462 90 P HA 0.070 nan 4.420 nan 0.000 0.271 90 P C -1.031 176.331 177.300 0.104 0.000 1.218 90 P CA -0.645 62.516 63.100 0.101 0.000 0.780 90 P CB 0.527 32.273 31.700 0.077 0.000 0.901 91 Q N 1.333 121.173 119.800 0.067 0.000 2.283 91 Q HA 0.186 4.522 4.340 -0.007 0.000 0.301 91 Q C 0.699 176.722 176.000 0.038 0.000 1.063 91 Q CA 0.926 56.759 55.803 0.050 0.000 0.952 91 Q CB -0.411 28.347 28.738 0.033 0.000 1.166 91 Q HN 0.840 nan 8.270 nan 0.000 0.381 92 G N 2.972 111.786 108.800 0.024 0.000 2.259 92 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.217 92 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.217 92 G C -0.068 174.831 174.900 -0.001 0.000 1.001 92 G CA 0.062 45.168 45.100 0.010 0.000 0.627 92 G HN 0.541 nan 8.290 nan 0.000 0.501 93 L N 0.292 121.522 121.223 0.013 0.000 2.332 93 L HA 0.855 5.191 4.340 -0.007 0.000 0.269 93 L C 0.739 177.509 176.870 -0.166 0.000 1.016 93 L CA -0.446 54.384 54.840 -0.016 0.000 0.809 93 L CB 1.885 43.992 42.059 0.080 0.000 1.280 93 L HN 0.623 nan 8.230 nan 0.000 0.447 94 G N 0.556 109.152 108.800 -0.340 0.000 2.368 94 G HA2 0.386 4.342 3.960 -0.007 0.000 0.293 94 G HA3 0.386 4.342 3.960 -0.007 0.000 0.293 94 G C -2.374 172.175 174.900 -0.585 0.000 1.467 94 G CA -0.748 43.883 45.100 -0.781 0.000 0.804 94 G HN 0.305 nan 8.290 nan 0.000 0.535 95 L N 1.044 121.860 121.223 -0.678 0.000 2.290 95 L HA 0.600 4.936 4.340 -0.007 0.000 0.284 95 L C 1.310 178.096 176.870 -0.141 0.000 1.078 95 L CA 0.248 54.939 54.840 -0.248 0.000 0.815 95 L CB 1.623 43.615 42.059 -0.112 0.000 1.162 95 L HN 0.966 nan 8.230 nan 0.000 0.435 96 V N -0.286 119.593 119.914 -0.058 0.000 3.539 96 V HA 0.421 4.537 4.120 -0.007 0.000 0.262 96 V C 0.444 176.546 176.094 0.013 0.000 1.381 96 V CA 0.326 62.608 62.300 -0.030 0.000 1.060 96 V CB 0.498 32.302 31.823 -0.031 0.000 0.842 96 V HN 0.708 nan 8.190 nan 0.000 0.445 97 T N 2.222 116.799 114.554 0.037 0.000 2.886 97 T HA 0.748 5.094 4.350 -0.007 0.000 0.292 97 T C -0.801 173.954 174.700 0.092 0.000 1.012 97 T CA -0.052 62.087 62.100 0.065 0.000 0.982 97 T CB 2.302 71.210 68.868 0.066 0.000 1.018 97 T HN 0.218 nan 8.240 nan 0.000 0.451 98 I N 2.282 122.917 120.570 0.107 0.000 2.439 98 I HA 0.356 4.521 4.170 -0.007 0.000 0.283 98 I C 0.034 176.248 176.117 0.161 0.000 1.023 98 I CA -0.729 60.647 61.300 0.126 0.000 1.100 98 I CB 1.228 39.293 38.000 0.108 0.000 1.238 98 I HN 0.596 nan 8.210 nan 0.000 0.445 99 C N 3.501 122.909 119.300 0.180 0.000 2.480 99 C HA 0.143 4.599 4.460 -0.007 0.000 0.358 99 C C 1.025 176.118 174.990 0.172 0.000 1.309 99 C CA -0.534 58.614 59.018 0.216 0.000 2.465 99 C CB 0.395 28.329 27.740 0.323 0.000 2.379 99 C HN 0.700 nan 8.230 nan 0.000 0.642 100 E N 1.176 121.440 120.200 0.106 0.000 2.694 100 E HA -0.057 4.288 4.350 -0.007 0.000 0.250 100 E C 0.323 176.897 176.600 -0.042 0.000 0.963 100 E CA 0.250 56.556 56.400 -0.156 0.000 0.949 100 E CB 0.383 29.907 29.700 -0.293 0.000 0.911 100 E HN 0.438 nan 8.360 nan 0.000 0.500 101 R N 3.629 124.109 120.500 -0.034 0.000 2.491 101 R HA 0.021 4.357 4.340 -0.007 0.000 0.283 101 R C 0.296 176.589 176.300 -0.012 0.000 1.072 101 R CA -0.228 55.878 56.100 0.010 0.000 1.048 101 R CB 0.680 31.013 30.300 0.056 0.000 0.983 101 R HN 0.564 nan 8.270 nan 0.000 0.450 102 E N 1.465 121.654 120.200 -0.019 0.000 3.099 102 E HA 0.016 4.362 4.350 -0.007 0.000 0.259 102 E C -0.766 175.826 176.600 -0.014 0.000 1.274 102 E CA -0.410 55.970 56.400 -0.034 0.000 1.111 102 E CB 0.439 30.091 29.700 -0.081 0.000 1.327 102 E HN 0.584 nan 8.360 nan 0.000 0.652 103 D N 1.912 122.295 120.400 -0.029 0.000 2.389 103 D HA -0.012 4.624 4.640 -0.007 0.000 0.263 103 D C -1.662 174.618 176.300 -0.034 0.000 1.255 103 D CA -1.023 52.964 54.000 -0.022 0.000 0.914 103 D CB 0.727 41.504 40.800 -0.038 0.000 1.116 103 D HN 0.057 nan 8.370 nan 0.000 0.502 104 P HA 0.034 nan 4.420 nan 0.000 0.249 104 P C 0.194 177.409 177.300 -0.142 0.000 1.229 104 P CA 0.077 63.150 63.100 -0.044 0.000 0.788 104 P CB 0.498 32.235 31.700 0.062 0.000 1.072 105 R N 0.556 120.974 120.500 -0.137 0.000 2.615 105 R HA 0.243 4.578 4.340 -0.007 0.000 0.270 105 R C 0.134 176.370 176.300 -0.108 0.000 1.081 105 R CA -0.496 55.512 56.100 -0.153 0.000 1.154 105 R CB 0.297 30.527 30.300 -0.117 0.000 1.063 105 R HN 0.035 nan 8.270 nan 0.000 0.519 106 D N 0.148 120.488 120.400 -0.101 0.000 2.313 106 D HA 0.366 5.002 4.640 -0.007 0.000 0.247 106 D C -0.579 175.701 176.300 -0.033 0.000 1.094 106 D CA 0.084 54.045 54.000 -0.065 0.000 0.925 106 D CB 1.559 42.325 40.800 -0.056 0.000 1.188 106 D HN 0.530 nan 8.370 nan 0.000 0.430 107 A N 1.124 123.934 122.820 -0.017 0.000 2.374 107 A HA 0.538 4.854 4.320 -0.007 0.000 0.317 107 A C -1.275 176.347 177.584 0.063 0.000 1.094 107 A CA -0.708 51.339 52.037 0.017 0.000 0.765 107 A CB 0.925 19.913 19.000 -0.021 0.000 1.268 107 A HN 0.420 nan 8.150 nan 0.000 0.438 108 F N 3.022 122.949 119.950 -0.039 0.000 2.391 108 F HA 0.588 5.111 4.527 -0.007 0.000 0.359 108 F C -0.699 175.091 175.800 -0.017 0.000 1.122 108 F CA -0.481 57.503 58.000 -0.027 0.000 1.120 108 F CB 1.125 40.114 39.000 -0.017 0.000 1.142 108 F HN 0.296 nan 8.300 nan 0.000 0.483 109 V N 5.375 124.922 119.914 -0.611 0.000 2.495 109 V HA 0.727 4.843 4.120 -0.007 0.000 0.298 109 V C -0.451 175.263 176.094 -0.633 0.000 1.031 109 V CA -0.523 61.498 62.300 -0.465 0.000 0.871 109 V CB 1.329 32.999 31.823 -0.254 0.000 0.988 109 V HN 0.846 nan 8.190 nan 0.000 0.432 110 S N 2.908 118.359 115.700 -0.415 0.000 2.578 110 S HA 0.440 4.906 4.470 -0.007 0.000 0.272 110 S C -0.018 174.528 174.600 -0.089 0.000 1.145 110 S CA -0.504 57.550 58.200 -0.242 0.000 0.835 110 S CB 1.787 64.852 63.200 -0.225 0.000 1.104 110 S HN 0.781 nan 8.310 nan 0.000 0.458 111 N N 0.919 119.592 118.700 -0.046 0.000 2.463 111 N HA 0.176 4.912 4.740 -0.007 0.000 0.183 111 N C 0.959 176.415 175.510 -0.091 0.000 1.064 111 N CA -0.064 52.954 53.050 -0.053 0.000 0.879 111 N CB 0.089 38.548 38.487 -0.046 0.000 1.148 111 N HN 0.431 nan 8.380 nan 0.000 0.451 112 N N -0.223 118.381 118.700 -0.160 0.000 2.402 112 N HA 0.024 4.759 4.740 -0.007 0.000 0.174 112 N C -0.545 174.613 175.510 -0.587 0.000 1.027 112 N CA 0.732 53.524 53.050 -0.430 0.000 0.891 112 N CB 0.264 38.348 38.487 -0.672 0.000 1.016 112 N HN 0.201 nan 8.380 nan 0.000 0.439 113 Y N 0.275 120.630 120.300 0.092 0.000 2.528 113 Y HA 0.314 4.859 4.550 -0.007 0.000 0.335 113 Y C 0.463 176.492 175.900 0.214 0.000 1.093 113 Y CA -0.996 57.193 58.100 0.148 0.000 1.134 113 Y CB 1.220 39.803 38.460 0.204 0.000 1.253 113 Y HN -0.192 nan 8.280 nan 0.000 0.478 114 D N -0.342 120.251 120.400 0.321 0.000 2.389 114 D HA 0.117 4.753 4.640 -0.007 0.000 0.206 114 D C -0.158 176.270 176.300 0.214 0.000 1.055 114 D CA 0.423 54.570 54.000 0.245 0.000 0.856 114 D CB 0.514 41.387 40.800 0.121 0.000 0.957 114 D HN 0.420 nan 8.370 nan 0.000 0.509 115 S N -1.679 114.067 115.700 0.076 0.000 2.636 115 S HA 0.297 4.763 4.470 -0.007 0.000 0.268 115 S C 0.254 174.364 174.600 -0.817 0.000 1.159 115 S CA -0.824 57.109 58.200 -0.446 0.000 0.815 115 S CB 0.503 63.565 63.200 -0.231 0.000 1.130 115 S HN -0.062 nan 8.310 nan 0.000 0.471 116 L N 0.809 121.430 121.223 -1.004 0.000 2.072 116 L HA -0.020 4.315 4.340 -0.007 0.000 0.205 116 L C 1.893 178.580 176.870 -0.304 0.000 1.079 116 L CA 1.442 55.887 54.840 -0.657 0.000 0.752 116 L CB -0.535 41.240 42.059 -0.473 0.000 0.906 116 L HN 0.736 nan 8.230 nan 0.000 0.436 117 D N 0.261 120.518 120.400 -0.238 0.000 2.182 117 D HA -0.170 4.466 4.640 -0.007 0.000 0.201 117 D C 2.068 178.305 176.300 -0.106 0.000 0.986 117 D CA 1.435 55.352 54.000 -0.138 0.000 0.847 117 D CB 0.136 40.874 40.800 -0.104 0.000 0.942 117 D HN 0.342 nan 8.370 nan 0.000 0.467 118 A N 0.520 123.282 122.820 -0.098 0.000 2.119 118 A HA 0.006 4.322 4.320 -0.007 0.000 0.217 118 A C 1.307 178.833 177.584 -0.097 0.000 1.153 118 A CA 0.065 52.093 52.037 -0.015 0.000 0.692 118 A CB -0.288 18.772 19.000 0.099 0.000 0.799 118 A HN 0.163 nan 8.150 nan 0.000 0.458 119 L N 2.260 123.349 121.223 -0.223 0.000 2.418 119 L HA 0.173 4.509 4.340 -0.007 0.000 0.274 119 L C -1.888 174.824 176.870 -0.264 0.000 1.135 119 L CA -1.604 52.981 54.840 -0.424 0.000 0.870 119 L CB 0.616 42.508 42.059 -0.278 0.000 1.154 119 L HN 0.194 nan 8.230 nan 0.000 0.462 120 P HA 0.135 nan 4.420 nan 0.000 0.274 120 P C -0.645 176.598 177.300 -0.095 0.000 1.256 120 P CA -0.599 62.432 63.100 -0.115 0.000 0.795 120 P CB 0.712 32.382 31.700 -0.050 0.000 1.038 121 A N 0.234 123.022 122.820 -0.053 0.000 2.498 121 A HA 0.424 4.739 4.320 -0.007 0.000 0.239 121 A C 1.412 178.977 177.584 -0.032 0.000 1.068 121 A CA 0.758 52.771 52.037 -0.039 0.000 0.766 121 A CB -1.440 17.545 19.000 -0.025 0.000 1.003 121 A HN 0.907 nan 8.150 nan 0.000 0.497 122 G N 1.201 109.985 108.800 -0.026 0.000 2.176 122 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.253 122 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.253 122 G C 0.536 175.426 174.900 -0.016 0.000 0.979 122 G CA 0.372 45.462 45.100 -0.016 0.000 0.641 122 G HN 1.163 nan 8.290 nan 0.000 0.530 123 S N 0.081 115.760 115.700 -0.035 0.000 2.572 123 S HA 0.504 4.969 4.470 -0.007 0.000 0.279 123 S C 0.651 175.256 174.600 0.009 0.000 1.341 123 S CA 0.070 58.251 58.200 -0.032 0.000 1.043 123 S CB 0.788 63.922 63.200 -0.110 0.000 0.887 123 S HN 0.378 nan 8.310 nan 0.000 0.516 124 I N 3.188 123.783 120.570 0.042 0.000 2.307 124 I HA 0.271 4.437 4.170 -0.007 0.000 0.289 124 I C -0.583 175.627 176.117 0.155 0.000 1.021 124 I CA -0.497 60.853 61.300 0.084 0.000 1.224 124 I CB 1.045 39.077 38.000 0.053 0.000 1.376 124 I HN 0.211 nan 8.210 nan 0.000 0.470 125 V N 5.474 125.470 119.914 0.137 0.000 2.427 125 V HA 0.581 4.697 4.120 -0.007 0.000 0.286 125 V C 0.639 176.797 176.094 0.107 0.000 1.034 125 V CA -0.532 61.837 62.300 0.115 0.000 0.893 125 V CB 1.610 33.480 31.823 0.079 0.000 0.982 125 V HN 0.856 nan 8.190 nan 0.000 0.452 126 G N 1.815 110.585 108.800 -0.050 0.000 2.372 126 G HA2 0.631 4.587 3.960 -0.007 0.000 0.323 126 G HA3 0.631 4.587 3.960 -0.007 0.000 0.323 126 G C -0.529 174.216 174.900 -0.258 0.000 1.152 126 G CA -0.351 44.556 45.100 -0.321 0.000 0.906 126 G HN 0.828 nan 8.290 nan 0.000 0.460 127 T N -0.812 113.646 114.554 -0.160 0.000 3.230 127 T HA 0.335 4.680 4.350 -0.007 0.000 0.390 127 T C 0.573 175.238 174.700 -0.058 0.000 1.761 127 T CA 0.251 62.284 62.100 -0.111 0.000 1.129 127 T CB 0.762 69.585 68.868 -0.074 0.000 1.583 127 T HN 1.146 nan 8.240 nan 0.000 0.480 128 S N 1.758 117.429 115.700 -0.049 0.000 2.578 128 S HA 0.332 4.798 4.470 -0.007 0.000 0.231 128 S C 0.773 175.362 174.600 -0.018 0.000 0.994 128 S CA 0.198 58.385 58.200 -0.022 0.000 0.956 128 S CB 0.392 63.582 63.200 -0.017 0.000 0.870 128 S HN 0.763 nan 8.310 nan 0.000 0.494 129 S N 1.486 117.171 115.700 -0.025 0.000 2.474 129 S HA 0.416 4.882 4.470 -0.007 0.000 0.276 129 S C 0.997 175.588 174.600 -0.015 0.000 1.227 129 S CA -0.734 57.454 58.200 -0.020 0.000 1.050 129 S CB 0.089 63.272 63.200 -0.028 0.000 0.939 129 S HN 0.517 nan 8.310 nan 0.000 0.490 130 L N 4.844 126.061 121.223 -0.009 0.000 2.201 130 L HA -0.031 4.305 4.340 -0.007 0.000 0.212 130 L C 2.783 179.645 176.870 -0.015 0.000 1.105 130 L CA 0.986 55.820 54.840 -0.009 0.000 0.775 130 L CB -0.391 41.665 42.059 -0.005 0.000 0.913 130 L HN 0.723 nan 8.230 nan 0.000 0.440 131 R N 0.753 121.244 120.500 -0.016 0.000 2.070 131 R HA -0.168 4.168 4.340 -0.007 0.000 0.233 131 R C 2.423 178.707 176.300 -0.025 0.000 1.137 131 R CA 1.514 57.601 56.100 -0.021 0.000 0.945 131 R CB -0.077 30.210 30.300 -0.022 0.000 0.845 131 R HN 0.245 nan 8.270 nan 0.000 0.430 132 R N 0.105 120.590 120.500 -0.026 0.000 2.092 132 R HA -0.143 4.193 4.340 -0.007 0.000 0.231 132 R C 2.521 178.810 176.300 -0.018 0.000 1.119 132 R CA 1.743 57.828 56.100 -0.026 0.000 0.970 132 R CB -0.263 30.021 30.300 -0.028 0.000 0.864 132 R HN 0.449 nan 8.270 nan 0.000 0.440 133 Q N 0.776 120.567 119.800 -0.016 0.000 2.016 133 Q HA -0.203 4.133 4.340 -0.007 0.000 0.200 133 Q C 2.481 178.474 176.000 -0.012 0.000 0.978 133 Q CA 2.054 57.851 55.803 -0.010 0.000 0.833 133 Q CB -0.180 28.553 28.738 -0.007 0.000 0.895 133 Q HN 0.575 nan 8.270 nan 0.000 0.427 134 C N 0.252 119.543 119.300 -0.016 0.000 2.413 134 C HA -0.126 4.329 4.460 -0.007 0.000 0.276 134 C C 2.473 177.452 174.990 -0.019 0.000 1.248 134 C CA 1.151 60.158 59.018 -0.018 0.000 1.742 134 C CB -1.220 26.507 27.740 -0.022 0.000 2.017 134 C HN 0.549 nan 8.230 nan 0.000 0.481 135 Q N -0.019 119.768 119.800 -0.021 0.000 2.123 135 Q HA -0.043 4.293 4.340 -0.007 0.000 0.199 135 Q C 2.440 178.427 176.000 -0.021 0.000 0.966 135 Q CA 0.955 56.743 55.803 -0.024 0.000 0.845 135 Q CB -0.276 28.444 28.738 -0.029 0.000 0.907 135 Q HN 0.572 nan 8.270 nan 0.000 0.439 136 L N 0.616 121.829 121.223 -0.017 0.000 2.017 136 L HA -0.097 4.239 4.340 -0.007 0.000 0.208 136 L C 2.259 179.121 176.870 -0.014 0.000 1.073 136 L CA 2.011 56.844 54.840 -0.012 0.000 0.745 136 L CB -1.392 40.667 42.059 -0.001 0.000 0.894 136 L HN 0.147 nan 8.230 nan 0.000 0.432 137 A N -1.015 121.798 122.820 -0.012 0.000 2.015 137 A HA -0.224 4.092 4.320 -0.007 0.000 0.219 137 A C 2.252 179.827 177.584 -0.015 0.000 1.163 137 A CA 1.477 53.507 52.037 -0.012 0.000 0.646 137 A CB -0.487 18.508 19.000 -0.010 0.000 0.806 137 A HN 0.570 nan 8.150 nan 0.000 0.448 138 E N 0.014 120.204 120.200 -0.017 0.000 2.077 138 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 138 E C 2.136 178.725 176.600 -0.019 0.000 0.989 138 E CA 1.250 57.639 56.400 -0.017 0.000 0.800 138 E CB -0.082 29.607 29.700 -0.018 0.000 0.746 138 E HN 0.646 nan 8.360 nan 0.000 0.452 139 R N -0.796 119.691 120.500 -0.023 0.000 2.140 139 R HA 0.140 4.476 4.340 -0.007 0.000 0.213 139 R C 0.506 176.789 176.300 -0.028 0.000 1.059 139 R CA 0.345 56.429 56.100 -0.026 0.000 1.000 139 R CB 0.384 30.665 30.300 -0.033 0.000 0.910 139 R HN -0.109 nan 8.270 nan 0.000 0.455 140 R N 0.591 121.075 120.500 -0.027 0.000 2.547 140 R HA 0.210 4.545 4.340 -0.007 0.000 0.280 140 R C -2.416 173.872 176.300 -0.021 0.000 1.630 140 R CA -1.708 54.375 56.100 -0.028 0.000 1.470 140 R CB 1.344 31.623 30.300 -0.035 0.000 1.178 140 R HN 0.001 nan 8.270 nan 0.000 0.591 141 P HA -0.110 nan 4.420 nan 0.000 0.230 141 P C 0.711 178.003 177.300 -0.013 0.000 1.158 141 P CA 0.895 63.987 63.100 -0.014 0.000 0.769 141 P CB 0.302 31.994 31.700 -0.013 0.000 0.807 142 D N -1.265 119.124 120.400 -0.017 0.000 2.355 142 D HA -0.039 4.597 4.640 -0.007 0.000 0.218 142 D C 0.580 176.869 176.300 -0.017 0.000 1.004 142 D CA 0.315 54.304 54.000 -0.018 0.000 0.880 142 D CB -0.168 40.618 40.800 -0.023 0.000 0.911 142 D HN 0.202 nan 8.370 nan 0.000 0.528 143 L N 0.645 121.859 121.223 -0.015 0.000 2.399 143 L HA 0.381 4.716 4.340 -0.007 0.000 0.265 143 L C 0.402 177.273 176.870 0.003 0.000 1.089 143 L CA -0.845 53.990 54.840 -0.010 0.000 0.802 143 L CB 1.788 43.843 42.059 -0.007 0.000 1.180 143 L HN -0.203 nan 8.230 nan 0.000 0.454 144 I N 2.840 123.417 120.570 0.013 0.000 2.330 144 I HA 0.221 4.387 4.170 -0.007 0.000 0.286 144 I C -0.490 175.653 176.117 0.044 0.000 1.025 144 I CA -0.489 60.824 61.300 0.022 0.000 1.197 144 I CB 1.366 39.377 38.000 0.019 0.000 1.358 144 I HN 0.331 nan 8.210 nan 0.000 0.467 145 I N 6.802 127.395 120.570 0.038 0.000 2.352 145 I HA 0.237 4.403 4.170 -0.007 0.000 0.290 145 I C 0.288 176.444 176.117 0.065 0.000 1.036 145 I CA 0.085 61.413 61.300 0.048 0.000 1.336 145 I CB 0.579 38.594 38.000 0.025 0.000 1.407 145 I HN 0.445 nan 8.210 nan 0.000 0.497 146 R N 4.130 124.699 120.500 0.115 0.000 2.637 146 R HA 0.570 4.906 4.340 -0.007 0.000 0.291 146 R C -0.595 175.795 176.300 0.150 0.000 0.963 146 R CA -0.472 55.722 56.100 0.156 0.000 0.901 146 R CB 1.385 31.830 30.300 0.242 0.000 1.160 146 R HN 0.629 nan 8.270 nan 0.000 0.457 147 S N 2.791 118.557 115.700 0.110 0.000 2.568 147 S HA 0.267 4.733 4.470 -0.007 0.000 0.282 147 S C -0.770 173.879 174.600 0.082 0.000 1.338 147 S CA -0.047 58.193 58.200 0.066 0.000 1.045 147 S CB 0.425 63.657 63.200 0.053 0.000 0.873 147 S HN 0.431 nan 8.310 nan 0.000 0.516 148 L N 3.281 124.490 121.223 -0.022 0.000 2.516 148 L HA 0.599 4.935 4.340 -0.007 0.000 0.267 148 L C -0.766 176.066 176.870 -0.063 0.000 0.957 148 L CA -0.106 54.682 54.840 -0.088 0.000 0.860 148 L CB 1.554 43.379 42.059 -0.390 0.000 1.265 148 L HN 0.669 nan 8.230 nan 0.000 0.403 149 R N 2.674 123.160 120.500 -0.022 0.000 2.837 149 R HA 0.959 5.295 4.340 -0.007 0.000 0.271 149 R C -0.719 175.574 176.300 -0.013 0.000 0.993 149 R CA -0.541 55.548 56.100 -0.018 0.000 0.931 149 R CB 2.295 32.594 30.300 -0.001 0.000 1.206 149 R HN 1.045 nan 8.270 nan 0.000 0.474 150 G N 1.067 109.859 108.800 -0.014 0.000 2.371 150 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.663 150 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.663 150 G C -1.526 173.365 174.900 -0.015 0.000 1.311 150 G CA -1.117 43.978 45.100 -0.008 0.000 0.985 150 G HN 0.472 nan 8.290 nan 0.000 0.566 151 N N -0.619 118.076 118.700 -0.008 0.000 2.415 151 N HA 0.293 5.029 4.740 -0.007 0.000 0.248 151 N C 1.950 177.446 175.510 -0.024 0.000 1.271 151 N CA 0.052 53.096 53.050 -0.011 0.000 0.913 151 N CB 1.289 39.776 38.487 -0.000 0.000 1.129 151 N HN 0.538 nan 8.380 nan 0.000 0.444 152 V N 1.119 121.013 119.914 -0.033 0.000 2.313 152 V HA -0.280 3.836 4.120 -0.007 0.000 0.253 152 V C 2.217 178.285 176.094 -0.042 0.000 1.070 152 V CA 2.457 64.728 62.300 -0.049 0.000 1.057 152 V CB -1.187 30.601 31.823 -0.059 0.000 0.653 152 V HN 0.903 nan 8.190 nan 0.000 0.450 153 G N -1.099 107.685 108.800 -0.028 0.000 2.422 153 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.218 153 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.218 153 G C 1.660 176.551 174.900 -0.015 0.000 1.146 153 G CA 1.484 46.572 45.100 -0.021 0.000 0.769 153 G HN 0.495 nan 8.290 nan 0.000 0.547 154 T N 0.313 114.861 114.554 -0.011 0.000 2.904 154 T HA 0.005 4.351 4.350 -0.007 0.000 0.267 154 T C 2.489 177.187 174.700 -0.003 0.000 1.059 154 T CA 0.685 62.785 62.100 -0.001 0.000 1.137 154 T CB -0.052 68.819 68.868 0.004 0.000 0.879 154 T HN 0.247 nan 8.240 nan 0.000 0.467 155 R N 0.636 121.119 120.500 -0.028 0.000 2.075 155 R HA 0.084 4.420 4.340 -0.007 0.000 0.232 155 R C 2.368 178.639 176.300 -0.048 0.000 1.126 155 R CA 1.019 57.085 56.100 -0.057 0.000 0.963 155 R CB -0.525 29.717 30.300 -0.097 0.000 0.858 155 R HN 0.344 nan 8.270 nan 0.000 0.435 156 L N 0.290 121.487 121.223 -0.044 0.000 2.201 156 L HA -0.139 4.197 4.340 -0.007 0.000 0.212 156 L C 2.345 179.210 176.870 -0.009 0.000 1.105 156 L CA 0.909 55.726 54.840 -0.037 0.000 0.775 156 L CB -0.261 41.772 42.059 -0.043 0.000 0.913 156 L HN 0.151 nan 8.230 nan 0.000 0.440 157 S N -0.048 115.653 115.700 0.002 0.000 2.345 157 S HA -0.166 4.300 4.470 -0.007 0.000 0.220 157 S C 1.923 176.546 174.600 0.040 0.000 1.031 157 S CA 1.228 59.437 58.200 0.015 0.000 0.996 157 S CB -0.073 63.135 63.200 0.014 0.000 0.882 157 S HN 0.357 nan 8.310 nan 0.000 0.445 158 K N 1.045 121.487 120.400 0.070 0.000 2.152 158 K HA -0.006 4.310 4.320 -0.007 0.000 0.206 158 K C 2.075 178.788 176.600 0.188 0.000 1.048 158 K CA 0.764 57.136 56.287 0.142 0.000 0.933 158 K CB -0.282 32.369 32.500 0.251 0.000 0.721 158 K HN 0.268 nan 8.250 nan 0.000 0.447 159 L N 1.371 122.684 121.223 0.150 0.000 2.005 159 L HA -0.220 4.116 4.340 -0.007 0.000 0.207 159 L C 1.317 178.229 176.870 0.069 0.000 1.072 159 L CA 1.846 56.766 54.840 0.133 0.000 0.744 159 L CB -0.359 41.719 42.059 0.032 0.000 0.895 159 L HN 0.230 nan 8.230 nan 0.000 0.433 160 D N -0.042 120.379 120.400 0.034 0.000 2.178 160 D HA -0.190 4.445 4.640 -0.007 0.000 0.201 160 D C 1.768 178.076 176.300 0.014 0.000 0.980 160 D CA 1.289 55.297 54.000 0.014 0.000 0.842 160 D CB -0.449 40.352 40.800 0.003 0.000 0.948 160 D HN 0.518 nan 8.370 nan 0.000 0.472 161 N N -0.228 118.484 118.700 0.022 0.000 2.520 161 N HA 0.006 4.742 4.740 -0.007 0.000 0.185 161 N C 1.077 176.587 175.510 -0.001 0.000 1.068 161 N CA 0.587 53.642 53.050 0.009 0.000 0.911 161 N CB 0.298 38.791 38.487 0.011 0.000 0.961 161 N HN 0.211 nan 8.380 nan 0.000 0.446 162 G N 0.993 109.798 108.800 0.009 0.000 2.131 162 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.223 162 G HA3 -0.244 3.711 3.960 -0.007 0.000 0.223 162 G C 0.460 175.331 174.900 -0.049 0.000 0.990 162 G CA -0.041 45.057 45.100 -0.003 0.000 0.671 162 G HN 0.394 nan 8.290 nan 0.000 0.521 163 E N -1.322 118.827 120.200 -0.085 0.000 2.371 163 E HA 0.172 4.518 4.350 -0.007 0.000 0.194 163 E C 0.060 176.293 176.600 -0.612 0.000 1.012 163 E CA 0.634 56.840 56.400 -0.323 0.000 0.860 163 E CB 0.217 29.699 29.700 -0.362 0.000 0.811 163 E HN 0.682 nan 8.360 nan 0.000 0.502 164 Y N -0.966 119.335 120.300 0.002 0.000 2.534 164 Y HA 0.173 4.719 4.550 -0.006 0.000 0.345 164 Y C 0.553 176.466 175.900 0.021 0.000 1.031 164 Y CA -1.045 57.057 58.100 0.004 0.000 1.022 164 Y CB 1.496 39.948 38.460 -0.013 0.000 1.292 164 Y HN -0.230 nan 8.280 nan 0.000 0.459 165 D N 1.041 121.556 120.400 0.193 0.000 2.249 165 D HA 0.285 4.920 4.640 -0.007 0.000 0.205 165 D C 0.188 176.588 176.300 0.166 0.000 0.962 165 D CA 0.990 55.110 54.000 0.199 0.000 0.860 165 D CB 0.598 41.510 40.800 0.186 0.000 0.955 165 D HN 0.537 nan 8.370 nan 0.000 0.505 166 A N 0.181 123.060 122.820 0.097 0.000 2.601 166 A HA 0.633 4.949 4.320 -0.007 0.000 0.291 166 A C -1.420 176.105 177.584 -0.099 0.000 1.075 166 A CA -0.796 51.189 52.037 -0.087 0.000 0.671 166 A CB 1.048 19.960 19.000 -0.147 0.000 1.277 166 A HN 0.092 nan 8.150 nan 0.000 0.417 167 I N -1.732 118.703 120.570 -0.225 0.000 3.006 167 I HA 0.764 4.930 4.170 -0.007 0.000 0.306 167 I C -1.529 174.477 176.117 -0.185 0.000 1.250 167 I CA -1.111 60.060 61.300 -0.215 0.000 0.996 167 I CB 2.025 39.859 38.000 -0.276 0.000 1.261 167 I HN 0.387 nan 8.210 nan 0.000 0.442 168 I N 4.583 125.078 120.570 -0.125 0.000 2.378 168 I HA 0.603 4.769 4.170 -0.007 0.000 0.291 168 I C -0.375 175.687 176.117 -0.091 0.000 0.992 168 I CA -0.515 60.741 61.300 -0.072 0.000 1.154 168 I CB 1.349 39.337 38.000 -0.020 0.000 1.315 168 I HN 0.578 nan 8.210 nan 0.000 0.448 169 L N 3.662 124.835 121.223 -0.084 0.000 2.359 169 L HA 0.749 5.085 4.340 -0.007 0.000 0.256 169 L C 0.144 176.970 176.870 -0.073 0.000 1.026 169 L CA -0.972 53.817 54.840 -0.085 0.000 0.828 169 L CB 2.239 44.239 42.059 -0.098 0.000 1.406 169 L HN 0.648 nan 8.230 nan 0.000 0.413 170 A N 0.562 123.336 122.820 -0.076 0.000 2.371 170 A HA 0.396 4.712 4.320 -0.007 0.000 0.257 170 A C 0.937 178.470 177.584 -0.085 0.000 1.089 170 A CA -0.339 51.651 52.037 -0.077 0.000 0.794 170 A CB 0.889 19.844 19.000 -0.076 0.000 1.029 170 A HN 0.533 nan 8.150 nan 0.000 0.488 171 V N 2.382 122.248 119.914 -0.080 0.000 2.343 171 V HA -0.271 3.845 4.120 -0.007 0.000 0.247 171 V C 2.926 178.954 176.094 -0.110 0.000 1.051 171 V CA 2.606 64.857 62.300 -0.082 0.000 1.036 171 V CB -1.273 30.510 31.823 -0.067 0.000 0.654 171 V HN 1.013 nan 8.190 nan 0.000 0.451 172 A N 0.512 123.262 122.820 -0.116 0.000 1.908 172 A HA -0.140 4.176 4.320 -0.007 0.000 0.218 172 A C 2.410 179.863 177.584 -0.218 0.000 1.181 172 A CA 2.091 54.034 52.037 -0.157 0.000 0.627 172 A CB -1.188 17.734 19.000 -0.130 0.000 0.818 172 A HN 0.535 nan 8.150 nan 0.000 0.445 173 G N -0.381 108.312 108.800 -0.178 0.000 2.402 173 G HA2 -0.105 3.851 3.960 -0.007 0.000 0.216 173 G HA3 -0.105 3.851 3.960 -0.007 0.000 0.216 173 G C 1.563 176.334 174.900 -0.214 0.000 1.162 173 G CA 0.972 45.955 45.100 -0.196 0.000 0.777 173 G HN 0.432 nan 8.290 nan 0.000 0.539 174 L N -0.092 121.031 121.223 -0.167 0.000 2.056 174 L HA -0.026 4.310 4.340 -0.007 0.000 0.207 174 L C 2.965 179.728 176.870 -0.179 0.000 1.078 174 L CA 1.219 55.970 54.840 -0.150 0.000 0.749 174 L CB -0.315 41.678 42.059 -0.111 0.000 0.901 174 L HN 0.142 nan 8.230 nan 0.000 0.433 175 K N 0.051 120.336 120.400 -0.192 0.000 2.009 175 K HA -0.178 4.137 4.320 -0.007 0.000 0.210 175 K C 2.250 178.665 176.600 -0.309 0.000 1.049 175 K CA 1.501 57.669 56.287 -0.198 0.000 0.929 175 K CB -0.158 32.239 32.500 -0.172 0.000 0.714 175 K HN 0.227 nan 8.250 nan 0.000 0.440 176 R N 0.621 120.813 120.500 -0.514 0.000 2.127 176 R HA -0.067 4.269 4.340 -0.007 0.000 0.238 176 R C 1.970 177.779 176.300 -0.818 0.000 1.134 176 R CA 0.937 56.433 56.100 -1.007 0.000 0.975 176 R CB -0.180 29.194 30.300 -1.543 0.000 0.865 176 R HN 0.188 nan 8.270 nan 0.000 0.447 177 L N -0.349 120.603 121.223 -0.452 0.000 2.591 177 L HA 0.175 4.510 4.340 -0.007 0.000 0.228 177 L C 0.994 177.781 176.870 -0.137 0.000 1.133 177 L CA 0.292 54.986 54.840 -0.244 0.000 0.880 177 L CB 0.112 42.073 42.059 -0.164 0.000 1.033 177 L HN 0.456 nan 8.230 nan 0.000 0.450 178 G N 0.775 109.488 108.800 -0.144 0.000 2.153 178 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.252 178 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.252 178 G C 0.487 175.347 174.900 -0.066 0.000 0.994 178 G CA 0.142 45.196 45.100 -0.076 0.000 0.698 178 G HN 0.369 nan 8.290 nan 0.000 0.521 179 L N 0.971 122.143 121.223 -0.085 0.000 2.912 179 L HA 0.213 4.549 4.340 -0.007 0.000 0.240 179 L C 2.241 179.070 176.870 -0.068 0.000 1.262 179 L CA 0.282 55.081 54.840 -0.069 0.000 1.058 179 L CB 0.039 42.054 42.059 -0.074 0.000 1.383 179 L HN 0.408 nan 8.230 nan 0.000 0.512 180 E N 0.289 120.449 120.200 -0.066 0.000 2.209 180 E HA -0.240 4.106 4.350 -0.007 0.000 0.196 180 E C 1.756 178.332 176.600 -0.040 0.000 0.993 180 E CA 1.704 58.070 56.400 -0.057 0.000 0.819 180 E CB -0.285 29.385 29.700 -0.050 0.000 0.745 180 E HN 0.540 nan 8.360 nan 0.000 0.477 181 S N 0.325 116.005 115.700 -0.035 0.000 2.507 181 S HA 0.020 4.486 4.470 -0.007 0.000 0.235 181 S C 1.820 176.402 174.600 -0.030 0.000 0.988 181 S CA 0.142 58.326 58.200 -0.025 0.000 0.944 181 S CB -0.028 63.159 63.200 -0.021 0.000 0.762 181 S HN 0.037 nan 8.310 nan 0.000 0.526 182 R N 1.181 121.655 120.500 -0.042 0.000 2.148 182 R HA 0.291 4.627 4.340 -0.007 0.000 0.223 182 R C 0.603 176.871 176.300 -0.055 0.000 1.088 182 R CA 0.156 56.224 56.100 -0.054 0.000 0.985 182 R CB -0.790 29.469 30.300 -0.068 0.000 0.880 182 R HN 0.513 nan 8.270 nan 0.000 0.451 183 I N 2.580 123.126 120.570 -0.040 0.000 2.574 183 I HA -0.053 4.112 4.170 -0.007 0.000 0.291 183 I C 1.531 177.659 176.117 0.019 0.000 1.131 183 I CA 0.038 61.326 61.300 -0.019 0.000 1.352 183 I CB 0.459 38.449 38.000 -0.018 0.000 1.431 183 I HN -0.126 nan 8.210 nan 0.000 0.543 184 R N 4.746 125.275 120.500 0.050 0.000 2.073 184 R HA 0.173 4.509 4.340 -0.007 0.000 0.229 184 R C 0.413 176.811 176.300 0.164 0.000 1.120 184 R CA 0.634 56.813 56.100 0.133 0.000 0.967 184 R CB -0.102 30.352 30.300 0.257 0.000 0.862 184 R HN 0.724 nan 8.270 nan 0.000 0.436 185 A N -0.492 122.447 122.820 0.198 0.000 2.513 185 A HA 0.650 4.966 4.320 -0.007 0.000 0.296 185 A C -1.368 176.276 177.584 0.101 0.000 1.052 185 A CA -0.365 51.747 52.037 0.126 0.000 0.714 185 A CB 1.408 20.467 19.000 0.098 0.000 1.279 185 A HN 0.167 nan 8.150 nan 0.000 0.397 186 A N 2.501 125.347 122.820 0.043 0.000 2.354 186 A HA 0.602 4.918 4.320 -0.007 0.000 0.281 186 A C -0.055 177.530 177.584 0.002 0.000 1.174 186 A CA -0.210 51.837 52.037 0.016 0.000 0.828 186 A CB -0.306 18.691 19.000 -0.004 0.000 1.099 186 A HN 0.891 nan 8.150 nan 0.000 0.516 187 L N 4.711 125.932 121.223 -0.003 0.000 2.361 187 L HA 0.244 4.580 4.340 -0.007 0.000 0.278 187 L C -2.039 174.798 176.870 -0.055 0.000 1.113 187 L CA -1.702 53.122 54.840 -0.027 0.000 0.849 187 L CB 0.606 42.653 42.059 -0.020 0.000 1.155 187 L HN 0.454 nan 8.230 nan 0.000 0.452 188 P HA 0.080 nan 4.420 nan 0.000 0.269 188 P C -2.052 175.193 177.300 -0.092 0.000 1.215 188 P CA -1.105 61.962 63.100 -0.054 0.000 0.780 188 P CB 0.190 31.876 31.700 -0.024 0.000 0.898 189 P HA -0.192 nan 4.420 nan 0.000 0.218 189 P C 0.876 178.107 177.300 -0.115 0.000 1.146 189 P CA 1.499 64.473 63.100 -0.211 0.000 0.813 189 P CB -0.009 31.543 31.700 -0.247 0.000 0.778 190 E N -1.461 118.707 120.200 -0.054 0.000 2.274 190 E HA -0.088 4.258 4.350 -0.007 0.000 0.194 190 E C 1.748 178.327 176.600 -0.034 0.000 0.996 190 E CA 0.766 57.150 56.400 -0.026 0.000 0.840 190 E CB -0.522 29.186 29.700 0.014 0.000 0.772 190 E HN 0.238 nan 8.360 nan 0.000 0.491 191 I N -0.955 119.587 120.570 -0.047 0.000 2.556 191 I HA 0.049 4.215 4.170 -0.007 0.000 0.251 191 I C 0.729 176.813 176.117 -0.054 0.000 1.105 191 I CA 0.631 61.903 61.300 -0.047 0.000 1.436 191 I CB -0.212 37.758 38.000 -0.050 0.000 1.139 191 I HN -0.139 nan 8.210 nan 0.000 0.438 192 S N 1.439 117.095 115.700 -0.073 0.000 2.539 192 S HA 0.364 4.829 4.470 -0.007 0.000 0.235 192 S C -0.724 173.804 174.600 -0.120 0.000 1.326 192 S CA -0.491 57.662 58.200 -0.078 0.000 1.183 192 S CB 0.021 63.182 63.200 -0.065 0.000 1.073 192 S HN 0.075 nan 8.310 nan 0.000 0.480 193 L N 6.460 127.618 121.223 -0.108 0.000 2.534 193 L HA 0.367 4.703 4.340 -0.007 0.000 0.271 193 L C -2.260 174.524 176.870 -0.143 0.000 1.178 193 L CA -0.940 53.818 54.840 -0.137 0.000 0.907 193 L CB 0.103 42.116 42.059 -0.077 0.000 1.164 193 L HN 0.354 nan 8.230 nan 0.000 0.482 194 P HA 0.084 nan 4.420 nan 0.000 0.269 194 P C -0.999 176.262 177.300 -0.065 0.000 1.217 194 P CA -0.081 62.908 63.100 -0.184 0.000 0.783 194 P CB 0.468 31.973 31.700 -0.325 0.000 0.898 195 A N 2.410 125.204 122.820 -0.042 0.000 2.332 195 A HA 0.250 4.566 4.320 -0.007 0.000 0.258 195 A C 0.101 177.697 177.584 0.020 0.000 1.087 195 A CA -0.547 51.484 52.037 -0.010 0.000 0.802 195 A CB 0.088 19.079 19.000 -0.014 0.000 1.042 195 A HN 0.468 nan 8.150 nan 0.000 0.489 196 V N 2.352 122.282 119.914 0.027 0.000 2.584 196 V HA 0.368 4.483 4.120 -0.007 0.000 0.303 196 V C 1.412 177.533 176.094 0.044 0.000 1.035 196 V CA 1.776 64.100 62.300 0.040 0.000 1.172 196 V CB -0.279 31.560 31.823 0.028 0.000 0.896 196 V HN 2.431 nan 8.190 nan 0.000 0.486 197 G N 3.577 112.415 108.800 0.063 0.000 2.175 197 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.265 197 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.265 197 G C 0.365 175.298 174.900 0.055 0.000 0.979 197 G CA 0.734 45.873 45.100 0.064 0.000 0.663 197 G HN 1.344 nan 8.290 nan 0.000 0.533 198 Q N -0.362 119.464 119.800 0.043 0.000 2.286 198 Q HA 0.388 4.724 4.340 -0.007 0.000 0.290 198 Q C 1.613 177.623 176.000 0.016 0.000 1.049 198 Q CA 1.565 57.376 55.803 0.013 0.000 0.923 198 Q CB -0.073 28.654 28.738 -0.018 0.000 1.183 198 Q HN 1.622 nan 8.270 nan 0.000 0.383 199 G N 1.878 110.675 108.800 -0.005 0.000 2.217 199 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.246 199 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.246 199 G C -0.081 174.816 174.900 -0.004 0.000 0.990 199 G CA -0.040 45.049 45.100 -0.018 0.000 0.627 199 G HN 1.009 nan 8.290 nan 0.000 0.522 200 A N -0.421 122.415 122.820 0.027 0.000 2.337 200 A HA 0.873 5.188 4.320 -0.007 0.000 0.331 200 A C -0.211 177.413 177.584 0.068 0.000 1.137 200 A CA -0.197 51.869 52.037 0.049 0.000 0.807 200 A CB 2.144 21.188 19.000 0.074 0.000 1.250 200 A HN 1.112 nan 8.150 nan 0.000 0.468 201 V N 0.983 120.953 119.914 0.094 0.000 2.483 201 V HA 0.714 4.829 4.120 -0.007 0.000 0.295 201 V C 0.717 176.906 176.094 0.159 0.000 1.035 201 V CA 0.043 62.422 62.300 0.133 0.000 0.896 201 V CB 1.678 33.597 31.823 0.160 0.000 0.986 201 V HN 1.191 nan 8.190 nan 0.000 0.447 202 G N 4.002 112.906 108.800 0.173 0.000 2.482 202 G HA2 0.776 4.732 3.960 -0.007 0.000 0.317 202 G HA3 0.776 4.732 3.960 -0.007 0.000 0.317 202 G C -1.182 173.837 174.900 0.199 0.000 1.241 202 G CA -0.623 44.583 45.100 0.176 0.000 0.967 202 G HN 0.598 nan 8.290 nan 0.000 0.482 203 I N 0.892 121.553 120.570 0.151 0.000 2.378 203 I HA 0.369 4.535 4.170 -0.007 0.000 0.291 203 I C 0.005 176.188 176.117 0.110 0.000 0.992 203 I CA -0.594 60.776 61.300 0.118 0.000 1.154 203 I CB 2.143 40.185 38.000 0.070 0.000 1.315 203 I HN 0.487 nan 8.210 nan 0.000 0.448 204 E N 6.181 126.467 120.200 0.143 0.000 2.202 204 E HA 0.717 5.063 4.350 -0.007 0.000 0.272 204 E C -1.193 175.438 176.600 0.052 0.000 0.951 204 E CA -0.534 55.934 56.400 0.113 0.000 0.813 204 E CB 2.215 32.091 29.700 0.293 0.000 1.151 204 E HN 0.863 nan 8.360 nan 0.000 0.398 205 C N 1.038 120.340 119.300 0.003 0.000 3.249 205 C HA 0.552 5.008 4.460 -0.007 0.000 0.350 205 C C -1.038 173.940 174.990 -0.020 0.000 1.431 205 C CA -1.093 57.924 59.018 -0.002 0.000 1.209 205 C CB 0.496 28.229 27.740 -0.011 0.000 1.546 205 C HN 0.861 nan 8.230 nan 0.000 0.450 206 R N 1.221 121.712 120.500 -0.014 0.000 2.401 206 R HA 0.337 4.673 4.340 -0.007 0.000 0.299 206 R C 1.099 177.382 176.300 -0.029 0.000 1.064 206 R CA -0.239 55.851 56.100 -0.017 0.000 1.000 206 R CB 0.517 30.811 30.300 -0.009 0.000 0.973 206 R HN 0.670 nan 8.270 nan 0.000 0.438 207 L N 2.099 123.300 121.223 -0.037 0.000 2.127 207 L HA -0.242 4.094 4.340 -0.007 0.000 0.211 207 L C 1.710 178.564 176.870 -0.027 0.000 1.089 207 L CA 1.354 56.170 54.840 -0.041 0.000 0.757 207 L CB -0.399 41.633 42.059 -0.045 0.000 0.899 207 L HN 0.728 nan 8.230 nan 0.000 0.434 208 D N -1.783 118.605 120.400 -0.020 0.000 2.349 208 D HA -0.128 4.508 4.640 -0.007 0.000 0.224 208 D C 0.686 176.976 176.300 -0.017 0.000 1.029 208 D CA 0.162 54.153 54.000 -0.016 0.000 0.879 208 D CB -0.439 40.354 40.800 -0.011 0.000 0.906 208 D HN 0.095 nan 8.370 nan 0.000 0.528 209 D N 0.642 121.030 120.400 -0.019 0.000 2.508 209 D HA 0.104 4.740 4.640 -0.007 0.000 0.224 209 D C 0.669 176.955 176.300 -0.023 0.000 1.171 209 D CA -0.054 53.933 54.000 -0.021 0.000 1.006 209 D CB 0.642 41.429 40.800 -0.022 0.000 1.073 209 D HN -0.091 nan 8.370 nan 0.000 0.513 210 S N 2.763 118.450 115.700 -0.022 0.000 2.370 210 S HA -0.201 4.265 4.470 -0.007 0.000 0.226 210 S C 1.873 176.457 174.600 -0.027 0.000 1.033 210 S CA 0.664 58.852 58.200 -0.021 0.000 1.011 210 S CB 0.066 63.256 63.200 -0.018 0.000 0.852 210 S HN 0.555 nan 8.310 nan 0.000 0.457 211 R N 0.961 121.441 120.500 -0.033 0.000 2.080 211 R HA -0.137 4.199 4.340 -0.007 0.000 0.236 211 R C 2.189 178.453 176.300 -0.060 0.000 1.137 211 R CA 1.990 58.062 56.100 -0.047 0.000 0.943 211 R CB -0.857 29.414 30.300 -0.049 0.000 0.846 211 R HN 0.374 nan 8.270 nan 0.000 0.431 212 T N 1.041 115.564 114.554 -0.051 0.000 2.684 212 T HA -0.109 4.236 4.350 -0.007 0.000 0.267 212 T C 1.875 176.550 174.700 -0.041 0.000 1.036 212 T CA 1.354 63.423 62.100 -0.053 0.000 1.148 212 T CB -0.206 68.639 68.868 -0.040 0.000 0.863 212 T HN 0.344 nan 8.240 nan 0.000 0.436 213 R N 0.843 121.325 120.500 -0.029 0.000 2.091 213 R HA -0.109 4.227 4.340 -0.007 0.000 0.238 213 R C 2.537 178.832 176.300 -0.009 0.000 1.136 213 R CA 1.409 57.499 56.100 -0.017 0.000 0.959 213 R CB -0.356 29.933 30.300 -0.017 0.000 0.856 213 R HN 0.580 nan 8.270 nan 0.000 0.437 214 E N 1.036 121.226 120.200 -0.017 0.000 2.110 214 E HA -0.153 4.193 4.350 -0.007 0.000 0.193 214 E C 2.000 178.605 176.600 0.009 0.000 0.988 214 E CA 0.772 57.170 56.400 -0.003 0.000 0.804 214 E CB 0.031 29.723 29.700 -0.013 0.000 0.745 214 E HN 0.285 nan 8.360 nan 0.000 0.458 215 L N 0.479 121.671 121.223 -0.052 0.000 2.201 215 L HA -0.122 4.214 4.340 -0.007 0.000 0.212 215 L C 2.308 179.224 176.870 0.076 0.000 1.105 215 L CA 0.537 55.318 54.840 -0.098 0.000 0.775 215 L CB -0.145 41.758 42.059 -0.261 0.000 0.913 215 L HN 0.229 nan 8.230 nan 0.000 0.440 216 L N -0.770 120.474 121.223 0.036 0.000 2.418 216 L HA 0.009 4.344 4.340 -0.007 0.000 0.218 216 L C 2.788 179.694 176.870 0.060 0.000 1.125 216 L CA 0.383 55.252 54.840 0.048 0.000 0.835 216 L CB -0.592 41.482 42.059 0.024 0.000 0.953 216 L HN 0.181 nan 8.230 nan 0.000 0.454 217 A N 0.791 123.646 122.820 0.059 0.000 1.948 217 A HA -0.253 4.063 4.320 -0.007 0.000 0.220 217 A C 2.472 180.087 177.584 0.052 0.000 1.177 217 A CA 1.936 54.003 52.037 0.051 0.000 0.636 217 A CB -0.532 18.493 19.000 0.042 0.000 0.815 217 A HN 0.403 nan 8.150 nan 0.000 0.449 218 A N -1.531 121.324 122.820 0.058 0.000 2.119 218 A HA 0.215 4.531 4.320 -0.007 0.000 0.217 218 A C 1.768 179.370 177.584 0.030 0.000 1.153 218 A CA 1.236 53.288 52.037 0.026 0.000 0.692 218 A CB -0.292 18.693 19.000 -0.025 0.000 0.799 218 A HN 0.391 nan 8.150 nan 0.000 0.458 219 L N -0.687 120.563 121.223 0.045 0.000 2.477 219 L HA 0.160 4.496 4.340 -0.007 0.000 0.220 219 L C 0.862 177.791 176.870 0.100 0.000 1.106 219 L CA 0.240 55.109 54.840 0.048 0.000 0.851 219 L CB -0.734 41.343 42.059 0.030 0.000 0.994 219 L HN 0.383 nan 8.230 nan 0.000 0.462 220 N N 0.151 118.911 118.700 0.100 0.000 2.483 220 N HA -0.090 4.645 4.740 -0.007 0.000 0.264 220 N C -0.260 175.356 175.510 0.176 0.000 1.197 220 N CA 0.338 53.464 53.050 0.127 0.000 0.927 220 N CB 0.203 38.747 38.487 0.094 0.000 1.065 220 N HN 0.123 nan 8.380 nan 0.000 0.461 221 H N 3.534 122.660 119.070 0.094 0.000 2.673 221 H HA 0.050 4.602 4.556 -0.007 0.000 0.293 221 H C 0.945 176.342 175.328 0.113 0.000 1.065 221 H CA -0.329 55.781 56.048 0.102 0.000 1.236 221 H CB 0.258 30.078 29.762 0.096 0.000 1.389 221 H HN 0.825 nan 8.280 nan 0.000 0.481 222 H N 4.267 123.200 119.070 -0.230 0.000 2.260 222 H HA -0.210 4.341 4.556 -0.009 0.000 0.288 222 H C 1.029 176.267 175.328 -0.149 0.000 1.094 222 H CA 2.518 58.466 56.048 -0.166 0.000 1.197 222 H CB 0.505 30.175 29.762 -0.154 0.000 1.346 222 H HN 0.752 nan 8.280 nan 0.000 0.486 223 E N -0.690 119.294 120.200 -0.360 0.000 2.097 223 E HA -0.146 4.200 4.350 -0.007 0.000 0.196 223 E C 2.239 178.796 176.600 -0.071 0.000 1.000 223 E CA 1.716 57.978 56.400 -0.230 0.000 0.804 223 E CB -0.127 29.520 29.700 -0.088 0.000 0.740 223 E HN 0.537 nan 8.360 nan 0.000 0.454 224 T N 0.823 115.452 114.554 0.125 0.000 2.821 224 T HA -0.089 4.257 4.350 -0.007 0.000 0.267 224 T C 1.972 176.706 174.700 0.057 0.000 1.046 224 T CA 1.080 63.277 62.100 0.162 0.000 1.139 224 T CB -0.135 68.902 68.868 0.282 0.000 0.871 224 T HN 0.247 nan 8.240 nan 0.000 0.454 225 A N 1.168 124.002 122.820 0.022 0.000 1.930 225 A HA 0.057 4.373 4.320 -0.007 0.000 0.217 225 A C 2.274 179.825 177.584 -0.054 0.000 1.175 225 A CA 1.008 53.046 52.037 0.002 0.000 0.627 225 A CB -0.758 18.253 19.000 0.017 0.000 0.815 225 A HN 0.458 nan 8.150 nan 0.000 0.443 226 L N -0.950 120.184 121.223 -0.148 0.000 2.017 226 L HA -0.211 4.125 4.340 -0.007 0.000 0.208 226 L C 2.948 179.771 176.870 -0.080 0.000 1.073 226 L CA 1.540 56.289 54.840 -0.152 0.000 0.745 226 L CB -0.494 41.419 42.059 -0.243 0.000 0.894 226 L HN 0.381 nan 8.230 nan 0.000 0.432 227 R N -0.551 119.909 120.500 -0.067 0.000 2.070 227 R HA -0.116 4.220 4.340 -0.007 0.000 0.233 227 R C 2.159 178.438 176.300 -0.035 0.000 1.137 227 R CA 1.376 57.440 56.100 -0.060 0.000 0.945 227 R CB -0.676 29.587 30.300 -0.063 0.000 0.845 227 R HN 0.204 nan 8.270 nan 0.000 0.430 228 V N 0.926 120.838 119.914 -0.003 0.000 2.626 228 V HA -0.192 3.923 4.120 -0.007 0.000 0.252 228 V C 2.143 178.249 176.094 0.019 0.000 1.067 228 V CA 1.914 64.226 62.300 0.020 0.000 1.081 228 V CB -0.562 31.289 31.823 0.046 0.000 0.686 228 V HN 0.408 nan 8.190 nan 0.000 0.468 229 T N 0.522 115.081 114.554 0.008 0.000 2.777 229 T HA -0.127 4.219 4.350 -0.007 0.000 0.266 229 T C 2.107 176.813 174.700 0.009 0.000 1.040 229 T CA 1.604 63.712 62.100 0.014 0.000 1.141 229 T CB -0.340 68.530 68.868 0.005 0.000 0.868 229 T HN 0.578 nan 8.240 nan 0.000 0.444 230 A N 1.597 124.413 122.820 -0.006 0.000 1.902 230 A HA -0.124 4.192 4.320 -0.007 0.000 0.217 230 A C 2.182 179.763 177.584 -0.005 0.000 1.181 230 A CA 1.572 53.605 52.037 -0.008 0.000 0.623 230 A CB -0.491 18.495 19.000 -0.023 0.000 0.818 230 A HN 0.578 nan 8.150 nan 0.000 0.443 231 E N -0.534 119.662 120.200 -0.007 0.000 2.047 231 E HA -0.169 4.177 4.350 -0.007 0.000 0.191 231 E C 2.335 178.945 176.600 0.016 0.000 0.987 231 E CA 1.085 57.486 56.400 0.003 0.000 0.799 231 E CB -0.177 29.530 29.700 0.013 0.000 0.752 231 E HN 0.509 nan 8.360 nan 0.000 0.449 232 R N 0.375 120.890 120.500 0.025 0.000 2.092 232 R HA -0.033 4.303 4.340 -0.007 0.000 0.231 232 R C 2.370 178.689 176.300 0.031 0.000 1.119 232 R CA 0.912 57.032 56.100 0.033 0.000 0.970 232 R CB -0.214 30.118 30.300 0.054 0.000 0.864 232 R HN 0.104 nan 8.270 nan 0.000 0.440 233 A N 1.160 123.996 122.820 0.027 0.000 1.902 233 A HA -0.196 4.120 4.320 -0.007 0.000 0.217 233 A C 2.124 179.720 177.584 0.021 0.000 1.181 233 A CA 1.210 53.263 52.037 0.026 0.000 0.623 233 A CB -0.405 18.608 19.000 0.022 0.000 0.818 233 A HN 0.173 nan 8.150 nan 0.000 0.443 234 M N 0.117 119.727 119.600 0.017 0.000 2.067 234 M HA -0.140 4.336 4.480 -0.007 0.000 0.260 234 M C 1.872 178.184 176.300 0.020 0.000 1.069 234 M CA 1.709 57.018 55.300 0.015 0.000 1.117 234 M CB -1.289 31.316 32.600 0.008 0.000 1.334 234 M HN 0.484 nan 8.290 nan 0.000 0.407 235 N N -0.566 118.146 118.700 0.020 0.000 2.120 235 N HA -0.127 4.609 4.740 -0.007 0.000 0.188 235 N C 1.471 176.993 175.510 0.020 0.000 1.024 235 N CA 2.056 55.119 53.050 0.022 0.000 0.852 235 N CB -0.104 38.392 38.487 0.016 0.000 1.003 235 N HN 0.391 nan 8.380 nan 0.000 0.424 236 T N 0.767 115.330 114.554 0.016 0.000 2.684 236 T HA -0.176 4.169 4.350 -0.007 0.000 0.267 236 T C 1.964 176.674 174.700 0.016 0.000 1.036 236 T CA 1.289 63.395 62.100 0.010 0.000 1.148 236 T CB -0.163 68.717 68.868 0.020 0.000 0.863 236 T HN 0.202 nan 8.240 nan 0.000 0.436 237 R N 1.063 121.577 120.500 0.023 0.000 2.096 237 R HA 0.090 4.426 4.340 -0.007 0.000 0.235 237 R C 1.999 178.323 176.300 0.040 0.000 1.127 237 R CA 1.276 57.392 56.100 0.027 0.000 0.968 237 R CB -0.788 29.527 30.300 0.024 0.000 0.861 237 R HN 0.406 nan 8.270 nan 0.000 0.440 238 L N 0.470 121.722 121.223 0.049 0.000 2.554 238 L HA 0.132 4.468 4.340 -0.007 0.000 0.226 238 L C -0.045 176.908 176.870 0.138 0.000 1.137 238 L CA 0.424 55.313 54.840 0.081 0.000 0.863 238 L CB -0.306 41.793 42.059 0.068 0.000 0.985 238 L HN 0.294 nan 8.230 nan 0.000 0.451 239 E N -0.092 120.151 120.200 0.071 0.000 2.340 239 E HA -0.164 4.182 4.350 -0.007 0.000 0.240 239 E C 0.665 177.275 176.600 0.017 0.000 1.154 239 E CA 0.136 56.543 56.400 0.012 0.000 0.717 239 E CB -1.583 28.108 29.700 -0.015 0.000 1.250 239 E HN 0.602 nan 8.360 nan 0.000 0.386 240 G N -0.472 108.361 108.800 0.055 0.000 2.525 240 G HA2 0.762 4.718 3.960 -0.007 0.000 0.287 240 G HA3 0.762 4.718 3.960 -0.007 0.000 0.287 240 G C 0.496 175.393 174.900 -0.006 0.000 1.350 240 G CA 0.172 45.318 45.100 0.077 0.000 1.039 240 G HN 0.420 nan 8.290 nan 0.000 0.513 241 G N -2.826 105.981 108.800 0.012 0.000 2.474 241 G HA2 0.274 4.229 3.960 -0.007 0.000 0.234 241 G HA3 0.274 4.229 3.960 -0.007 0.000 0.234 241 G C 0.477 175.376 174.900 -0.002 0.000 1.204 241 G CA 0.598 45.684 45.100 -0.023 0.000 0.939 241 G HN 0.720 nan 8.290 nan 0.000 0.491 242 C N 0.870 120.165 119.300 -0.010 0.000 2.519 242 C HA 0.116 4.571 4.460 -0.007 0.000 0.281 242 C C 2.348 177.343 174.990 0.010 0.000 1.331 242 C CA 1.392 60.408 59.018 -0.003 0.000 1.725 242 C CB -0.391 27.343 27.740 -0.011 0.000 2.079 242 C HN 0.675 nan 8.230 nan 0.000 0.496 243 Q N 1.913 121.724 119.800 0.018 0.000 2.307 243 Q HA 0.097 4.433 4.340 -0.007 0.000 0.216 243 Q C -0.029 176.009 176.000 0.065 0.000 0.931 243 Q CA 0.556 56.379 55.803 0.033 0.000 0.953 243 Q CB -0.814 27.943 28.738 0.032 0.000 1.006 243 Q HN 0.584 nan 8.270 nan 0.000 0.472 244 V N -2.702 117.251 119.914 0.065 0.000 2.735 244 V HA 0.556 4.672 4.120 -0.007 0.000 0.310 244 V C -2.746 173.362 176.094 0.023 0.000 1.061 244 V CA -2.539 59.807 62.300 0.075 0.000 0.913 244 V CB 1.988 33.904 31.823 0.156 0.000 1.005 244 V HN -0.072 nan 8.190 nan 0.000 0.428 245 P HA 0.409 nan 4.420 nan 0.000 0.230 245 P C -0.570 176.719 177.300 -0.020 0.000 1.791 245 P CA 0.260 63.349 63.100 -0.018 0.000 1.020 245 P CB -0.346 31.335 31.700 -0.031 0.000 1.977 246 I N 0.576 121.142 120.570 -0.007 0.000 2.498 246 I HA 0.511 4.677 4.170 -0.007 0.000 0.290 246 I C 0.592 176.706 176.117 -0.007 0.000 1.032 246 I CA -0.835 60.462 61.300 -0.005 0.000 1.073 246 I CB 2.612 40.619 38.000 0.012 0.000 1.251 246 I HN 0.068 nan 8.210 nan 0.000 0.426 247 G N 2.506 111.300 108.800 -0.011 0.000 2.416 247 G HA2 0.575 4.531 3.960 -0.007 0.000 0.329 247 G HA3 0.575 4.531 3.960 -0.007 0.000 0.329 247 G C -1.123 173.777 174.900 0.000 0.000 1.173 247 G CA -0.423 44.670 45.100 -0.013 0.000 0.929 247 G HN 0.455 nan 8.290 nan 0.000 0.475 248 S N 0.751 116.463 115.700 0.021 0.000 2.680 248 S HA 0.495 4.961 4.470 -0.007 0.000 0.262 248 S C -2.030 172.624 174.600 0.091 0.000 1.138 248 S CA -0.586 57.631 58.200 0.029 0.000 1.072 248 S CB 0.475 63.686 63.200 0.019 0.000 1.097 248 S HN 0.714 nan 8.310 nan 0.000 0.468 249 Y N 3.548 123.781 120.300 -0.112 0.000 2.386 249 Y HA 0.737 5.283 4.550 -0.007 0.000 0.334 249 Y C -0.784 175.016 175.900 -0.166 0.000 1.002 249 Y CA -0.541 57.484 58.100 -0.126 0.000 1.068 249 Y CB 1.665 40.037 38.460 -0.147 0.000 1.203 249 Y HN 0.773 nan 8.280 nan 0.000 0.443 250 A N 5.266 127.714 122.820 -0.620 0.000 2.374 250 A HA 0.825 5.141 4.320 -0.007 0.000 0.317 250 A C -1.172 176.025 177.584 -0.644 0.000 1.094 250 A CA -0.709 51.011 52.037 -0.529 0.000 0.765 250 A CB 1.400 20.261 19.000 -0.231 0.000 1.268 250 A HN 0.789 nan 8.150 nan 0.000 0.438 251 E N 0.251 120.228 120.200 -0.373 0.000 2.369 251 E HA 0.457 4.803 4.350 -0.007 0.000 0.270 251 E C -1.780 174.812 176.600 -0.014 0.000 0.909 251 E CA -0.963 55.326 56.400 -0.185 0.000 0.775 251 E CB 2.439 32.102 29.700 -0.061 0.000 1.270 251 E HN 0.407 nan 8.360 nan 0.000 0.445 252 L N 3.191 124.420 121.223 0.011 0.000 2.272 252 L HA 0.310 4.646 4.340 -0.007 0.000 0.284 252 L C -1.286 175.617 176.870 0.055 0.000 1.045 252 L CA -0.275 54.582 54.840 0.028 0.000 0.842 252 L CB 0.443 42.509 42.059 0.012 0.000 1.224 252 L HN 0.394 nan 8.230 nan 0.000 0.430 253 I N 4.312 124.924 120.570 0.069 0.000 2.328 253 I HA 0.227 4.393 4.170 -0.007 0.000 0.287 253 I C 0.168 176.290 176.117 0.008 0.000 1.012 253 I CA -0.365 60.963 61.300 0.046 0.000 1.195 253 I CB 0.990 39.011 38.000 0.035 0.000 1.350 253 I HN 0.593 nan 8.210 nan 0.000 0.464 254 D N 5.837 126.241 120.400 0.006 0.000 2.697 254 D HA -0.204 4.432 4.640 -0.007 0.000 0.235 254 D C 1.258 177.558 176.300 0.000 0.000 1.167 254 D CA 1.272 55.271 54.000 -0.002 0.000 0.656 254 D CB -0.445 40.343 40.800 -0.020 0.000 1.025 254 D HN 1.136 nan 8.370 nan 0.000 0.419 255 G N 0.123 108.929 108.800 0.010 0.000 2.184 255 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.264 255 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.264 255 G C 0.152 175.059 174.900 0.011 0.000 0.975 255 G CA 0.805 45.913 45.100 0.012 0.000 0.642 255 G HN 0.525 nan 8.290 nan 0.000 0.536 256 E N -0.820 119.387 120.200 0.012 0.000 2.312 256 E HA 0.651 4.997 4.350 -0.007 0.000 0.267 256 E C -0.211 176.412 176.600 0.039 0.000 0.894 256 E CA -1.030 55.381 56.400 0.018 0.000 0.773 256 E CB 1.843 31.546 29.700 0.006 0.000 1.241 256 E HN 0.209 nan 8.360 nan 0.000 0.432 257 I N 2.133 122.730 120.570 0.046 0.000 2.342 257 I HA 0.151 4.317 4.170 -0.007 0.000 0.291 257 I C -0.859 175.348 176.117 0.149 0.000 1.010 257 I CA -0.345 60.992 61.300 0.060 0.000 1.308 257 I CB 0.565 38.577 38.000 0.019 0.000 1.400 257 I HN 0.429 nan 8.210 nan 0.000 0.488 258 W N 9.434 130.689 121.300 -0.074 0.000 2.278 258 W HA 0.468 5.123 4.660 -0.008 0.000 0.317 258 W C -1.646 174.820 176.519 -0.088 0.000 1.030 258 W CA -1.316 55.991 57.345 -0.065 0.000 1.334 258 W CB 0.928 30.354 29.460 -0.057 0.000 1.215 258 W HN 0.211 nan 8.180 nan 0.000 0.405 259 L N 7.231 128.458 121.223 0.007 0.000 2.282 259 L HA 0.623 4.959 4.340 -0.007 0.000 0.288 259 L C -0.466 176.270 176.870 -0.224 0.000 1.033 259 L CA -0.383 54.362 54.840 -0.157 0.000 0.807 259 L CB 0.928 42.956 42.059 -0.050 0.000 1.209 259 L HN 0.423 nan 8.230 nan 0.000 0.423 260 R N 3.795 124.111 120.500 -0.306 0.000 2.637 260 R HA 0.941 5.277 4.340 -0.007 0.000 0.291 260 R C -1.254 174.985 176.300 -0.101 0.000 0.963 260 R CA -0.694 55.271 56.100 -0.226 0.000 0.901 260 R CB 2.047 32.142 30.300 -0.342 0.000 1.160 260 R HN 0.816 nan 8.270 nan 0.000 0.457 261 A N 2.241 125.027 122.820 -0.056 0.000 2.587 261 A HA 0.766 5.082 4.320 -0.007 0.000 0.293 261 A C -1.817 175.754 177.584 -0.021 0.000 1.087 261 A CA -0.697 51.323 52.037 -0.028 0.000 0.692 261 A CB 1.513 20.503 19.000 -0.016 0.000 1.291 261 A HN 0.549 nan 8.150 nan 0.000 0.407 262 L N -1.548 119.664 121.223 -0.018 0.000 2.518 262 L HA 0.924 5.260 4.340 -0.007 0.000 0.257 262 L C -1.579 175.280 176.870 -0.019 0.000 0.980 262 L CA -0.727 54.102 54.840 -0.018 0.000 0.837 262 L CB 1.608 43.654 42.059 -0.022 0.000 1.410 262 L HN 0.542 nan 8.230 nan 0.000 0.410 263 V N 1.095 120.995 119.914 -0.023 0.000 2.577 263 V HA 0.971 5.087 4.120 -0.007 0.000 0.303 263 V C 0.264 176.337 176.094 -0.035 0.000 1.042 263 V CA 0.248 62.529 62.300 -0.032 0.000 0.872 263 V CB 1.526 33.325 31.823 -0.040 0.000 0.998 263 V HN 1.216 nan 8.190 nan 0.000 0.423 264 G N 2.350 111.127 108.800 -0.039 0.000 2.619 264 G HA2 0.752 4.708 3.960 -0.007 0.000 0.296 264 G HA3 0.752 4.708 3.960 -0.007 0.000 0.296 264 G C -0.721 174.154 174.900 -0.041 0.000 1.334 264 G CA -0.344 44.734 45.100 -0.036 0.000 0.934 264 G HN 1.056 nan 8.290 nan 0.000 0.476 265 A N 1.289 124.087 122.820 -0.037 0.000 2.401 265 A HA 0.622 4.938 4.320 -0.007 0.000 0.259 265 A C -1.096 176.471 177.584 -0.029 0.000 1.103 265 A CA -1.166 50.849 52.037 -0.036 0.000 0.789 265 A CB 0.664 19.646 19.000 -0.031 0.000 1.035 265 A HN 0.370 nan 8.150 nan 0.000 0.491 266 P HA -0.169 nan 4.420 nan 0.000 0.222 266 P C 0.419 177.710 177.300 -0.015 0.000 1.142 266 P CA 1.663 64.752 63.100 -0.019 0.000 0.788 266 P CB 0.075 31.765 31.700 -0.016 0.000 0.767 267 D N -2.417 117.974 120.400 -0.015 0.000 2.339 267 D HA 0.105 4.741 4.640 -0.007 0.000 0.217 267 D C 1.449 177.740 176.300 -0.013 0.000 1.050 267 D CA 0.450 54.443 54.000 -0.012 0.000 0.856 267 D CB -0.939 39.854 40.800 -0.011 0.000 0.922 267 D HN 0.180 nan 8.370 nan 0.000 0.518 268 G N 0.588 109.379 108.800 -0.016 0.000 2.168 268 G HA2 -0.395 3.561 3.960 -0.007 0.000 0.263 268 G HA3 -0.395 3.561 3.960 -0.007 0.000 0.263 268 G C 1.239 176.130 174.900 -0.016 0.000 0.977 268 G CA 1.129 46.219 45.100 -0.016 0.000 0.659 268 G HN 0.619 nan 8.290 nan 0.000 0.533 269 S N -1.210 114.481 115.700 -0.015 0.000 2.371 269 S HA 0.124 4.590 4.470 -0.007 0.000 0.224 269 S C 1.027 175.618 174.600 -0.015 0.000 1.029 269 S CA 1.574 59.765 58.200 -0.014 0.000 0.978 269 S CB 0.140 63.332 63.200 -0.014 0.000 0.833 269 S HN 0.840 nan 8.310 nan 0.000 0.466 270 Q N 0.193 119.983 119.800 -0.017 0.000 2.309 270 Q HA 0.637 4.973 4.340 -0.007 0.000 0.270 270 Q C -1.843 174.145 176.000 -0.020 0.000 1.023 270 Q CA -0.500 55.292 55.803 -0.018 0.000 0.758 270 Q CB 1.170 29.896 28.738 -0.019 0.000 1.247 270 Q HN 0.478 nan 8.270 nan 0.000 0.455 271 I N 5.546 126.106 120.570 -0.018 0.000 2.447 271 I HA 0.392 4.558 4.170 -0.007 0.000 0.287 271 I C -0.561 175.547 176.117 -0.015 0.000 1.023 271 I CA -0.856 60.433 61.300 -0.018 0.000 1.083 271 I CB 1.821 39.810 38.000 -0.017 0.000 1.245 271 I HN 0.595 nan 8.210 nan 0.000 0.434 272 I N 6.620 127.180 120.570 -0.017 0.000 2.315 272 I HA 0.409 4.575 4.170 -0.007 0.000 0.291 272 I C 0.083 176.194 176.117 -0.009 0.000 1.006 272 I CA -0.367 60.926 61.300 -0.012 0.000 1.265 272 I CB 0.836 38.827 38.000 -0.016 0.000 1.387 272 I HN 0.469 nan 8.210 nan 0.000 0.475 273 R N 3.944 124.442 120.500 -0.002 0.000 2.803 273 R HA 0.857 5.193 4.340 -0.007 0.000 0.276 273 R C -0.383 175.923 176.300 0.011 0.000 0.978 273 R CA -0.902 55.199 56.100 0.001 0.000 0.939 273 R CB 2.439 32.742 30.300 0.005 0.000 1.179 273 R HN 0.804 nan 8.270 nan 0.000 0.472 274 G N 0.541 109.349 108.800 0.013 0.000 2.646 274 G HA2 0.449 4.405 3.960 -0.007 0.000 0.291 274 G HA3 0.449 4.405 3.960 -0.007 0.000 0.291 274 G C -1.697 173.223 174.900 0.034 0.000 1.445 274 G CA -0.676 44.441 45.100 0.027 0.000 0.814 274 G HN 0.628 nan 8.290 nan 0.000 0.495 275 E N -0.964 119.276 120.200 0.067 0.000 2.429 275 E HA 0.831 5.177 4.350 -0.007 0.000 0.276 275 E C -1.103 175.572 176.600 0.125 0.000 0.953 275 E CA -1.251 55.212 56.400 0.104 0.000 0.787 275 E CB 2.785 32.622 29.700 0.229 0.000 1.307 275 E HN 0.461 nan 8.360 nan 0.000 0.458 276 R N 0.406 121.002 120.500 0.160 0.000 2.643 276 R HA 0.548 4.884 4.340 -0.007 0.000 0.269 276 R C -1.960 174.463 176.300 0.206 0.000 1.037 276 R CA -0.702 55.480 56.100 0.136 0.000 0.894 276 R CB 2.148 32.493 30.300 0.075 0.000 1.238 276 R HN 0.694 nan 8.270 nan 0.000 0.459 277 R N 1.634 122.219 120.500 0.142 0.000 2.621 277 R HA 0.832 5.168 4.340 -0.007 0.000 0.284 277 R C -1.296 175.039 176.300 0.059 0.000 0.998 277 R CA -0.116 56.057 56.100 0.122 0.000 0.895 277 R CB 2.007 32.341 30.300 0.056 0.000 1.195 277 R HN 0.843 nan 8.270 nan 0.000 0.450 278 G N 1.151 109.981 108.800 0.050 0.000 2.430 278 G HA2 0.510 4.466 3.960 -0.007 0.000 0.300 278 G HA3 0.510 4.466 3.960 -0.007 0.000 0.300 278 G C -1.503 173.410 174.900 0.023 0.000 1.330 278 G CA -0.431 44.686 45.100 0.029 0.000 0.813 278 G HN 0.743 nan 8.290 nan 0.000 0.487 279 A N 0.139 122.969 122.820 0.017 0.000 2.445 279 A HA 0.619 4.935 4.320 -0.007 0.000 0.242 279 A C -0.895 176.698 177.584 0.015 0.000 1.075 279 A CA -0.420 51.626 52.037 0.015 0.000 0.777 279 A CB 0.247 19.256 19.000 0.014 0.000 1.013 279 A HN 0.340 nan 8.150 nan 0.000 0.493 280 P HA -0.233 nan 4.420 nan 0.000 0.216 280 P C 1.353 178.657 177.300 0.008 0.000 1.150 280 P CA 1.635 64.736 63.100 0.001 0.000 0.843 280 P CB 0.077 31.779 31.700 0.004 0.000 0.787 281 Q N -1.045 118.767 119.800 0.021 0.000 2.488 281 Q HA -0.101 4.234 4.340 -0.007 0.000 0.211 281 Q C 0.254 176.264 176.000 0.018 0.000 0.967 281 Q CA 1.290 57.108 55.803 0.024 0.000 0.926 281 Q CB -0.648 28.107 28.738 0.028 0.000 0.992 281 Q HN 0.287 nan 8.270 nan 0.000 0.506 282 D N 0.578 120.988 120.400 0.015 0.000 2.402 282 D HA 0.283 4.919 4.640 -0.007 0.000 0.216 282 D C 1.247 177.555 176.300 0.013 0.000 1.128 282 D CA 0.464 54.474 54.000 0.015 0.000 0.833 282 D CB 0.592 41.401 40.800 0.016 0.000 0.971 282 D HN 0.284 nan 8.370 nan 0.000 0.503 283 A N 1.248 124.073 122.820 0.008 0.000 1.903 283 A HA -0.294 4.022 4.320 -0.007 0.000 0.219 283 A C 2.099 179.688 177.584 0.008 0.000 1.191 283 A CA 1.901 53.940 52.037 0.003 0.000 0.638 283 A CB -0.419 18.576 19.000 -0.009 0.000 0.823 283 A HN 0.301 nan 8.150 nan 0.000 0.451 284 E N -1.209 118.998 120.200 0.012 0.000 2.047 284 E HA -0.217 4.129 4.350 -0.007 0.000 0.191 284 E C 2.178 178.788 176.600 0.016 0.000 0.987 284 E CA 1.153 57.562 56.400 0.016 0.000 0.799 284 E CB -0.140 29.572 29.700 0.019 0.000 0.752 284 E HN 0.565 nan 8.360 nan 0.000 0.449 285 Q N -0.022 119.788 119.800 0.016 0.000 2.124 285 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 285 Q C 2.152 178.163 176.000 0.017 0.000 0.977 285 Q CA 1.272 57.085 55.803 0.017 0.000 0.850 285 Q CB -0.256 28.491 28.738 0.016 0.000 0.901 285 Q HN 0.453 nan 8.270 nan 0.000 0.429 286 M N -0.451 119.160 119.600 0.018 0.000 2.117 286 M HA -0.125 4.351 4.480 -0.007 0.000 0.262 286 M C 2.081 178.392 176.300 0.018 0.000 1.065 286 M CA 1.688 57.001 55.300 0.021 0.000 1.114 286 M CB -0.549 32.065 32.600 0.023 0.000 1.361 286 M HN 0.302 nan 8.290 nan 0.000 0.408 287 G N 0.430 109.238 108.800 0.014 0.000 2.421 287 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.216 287 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.216 287 G C 1.415 176.324 174.900 0.015 0.000 1.171 287 G CA 0.766 45.873 45.100 0.012 0.000 0.775 287 G HN 0.410 nan 8.290 nan 0.000 0.543 288 I N 0.836 121.416 120.570 0.017 0.000 2.226 288 I HA -0.177 3.989 4.170 -0.007 0.000 0.245 288 I C 3.050 179.177 176.117 0.017 0.000 1.100 288 I CA 1.115 62.426 61.300 0.018 0.000 1.374 288 I CB -0.273 37.738 38.000 0.018 0.000 1.057 288 I HN 0.108 nan 8.210 nan 0.000 0.413 289 S N 0.839 116.549 115.700 0.017 0.000 2.356 289 S HA -0.184 4.282 4.470 -0.007 0.000 0.223 289 S C 1.922 176.533 174.600 0.018 0.000 1.032 289 S CA 1.391 59.601 58.200 0.017 0.000 1.005 289 S CB -0.429 62.783 63.200 0.019 0.000 0.867 289 S HN 0.309 nan 8.310 nan 0.000 0.449 290 L N 2.005 123.239 121.223 0.018 0.000 2.042 290 L HA -0.033 4.303 4.340 -0.007 0.000 0.210 290 L C 2.319 179.197 176.870 0.014 0.000 1.076 290 L CA 1.997 56.847 54.840 0.018 0.000 0.749 290 L CB -1.167 40.902 42.059 0.017 0.000 0.893 290 L HN 0.243 nan 8.230 nan 0.000 0.432 291 A N -0.715 122.113 122.820 0.013 0.000 1.883 291 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 291 A C 2.162 179.754 177.584 0.013 0.000 1.186 291 A CA 1.937 53.983 52.037 0.014 0.000 0.624 291 A CB -0.679 18.332 19.000 0.018 0.000 0.822 291 A HN 0.639 nan 8.150 nan 0.000 0.444 292 E N -0.790 119.419 120.200 0.014 0.000 2.150 292 E HA -0.206 4.139 4.350 -0.007 0.000 0.193 292 E C 2.043 178.649 176.600 0.010 0.000 0.985 292 E CA 1.080 57.487 56.400 0.013 0.000 0.814 292 E CB -0.139 29.569 29.700 0.014 0.000 0.752 292 E HN 0.835 nan 8.360 nan 0.000 0.466 293 E N 1.078 121.285 120.200 0.011 0.000 2.077 293 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 293 E C 2.151 178.755 176.600 0.007 0.000 0.989 293 E CA 0.696 57.102 56.400 0.011 0.000 0.800 293 E CB 0.035 29.744 29.700 0.014 0.000 0.746 293 E HN 0.207 nan 8.360 nan 0.000 0.452 294 L N 0.579 121.805 121.223 0.005 0.000 2.046 294 L HA -0.195 4.140 4.340 -0.007 0.000 0.208 294 L C 2.657 179.524 176.870 -0.004 0.000 1.077 294 L CA 0.799 55.639 54.840 -0.001 0.000 0.747 294 L CB -0.433 41.624 42.059 -0.003 0.000 0.896 294 L HN 0.255 nan 8.230 nan 0.000 0.432 295 L N -0.180 121.043 121.223 -0.001 0.000 2.012 295 L HA -0.248 4.088 4.340 -0.007 0.000 0.210 295 L C 1.843 178.711 176.870 -0.003 0.000 1.073 295 L CA 1.737 56.575 54.840 -0.002 0.000 0.748 295 L CB -0.571 41.492 42.059 0.006 0.000 0.891 295 L HN 0.384 nan 8.230 nan 0.000 0.431 296 N N -0.465 118.236 118.700 0.001 0.000 2.571 296 N HA -0.094 4.642 4.740 -0.007 0.000 0.189 296 N C 0.900 176.409 175.510 -0.001 0.000 1.154 296 N CA 0.012 53.062 53.050 0.001 0.000 0.907 296 N CB 0.099 38.588 38.487 0.004 0.000 0.977 296 N HN 0.260 nan 8.380 nan 0.000 0.449 297 N N -0.529 118.169 118.700 -0.003 0.000 2.235 297 N HA 0.107 4.843 4.740 -0.007 0.000 0.231 297 N C 0.654 176.159 175.510 -0.010 0.000 1.177 297 N CA 0.245 53.292 53.050 -0.004 0.000 0.874 297 N CB 1.151 39.637 38.487 -0.002 0.000 1.097 297 N HN 0.310 nan 8.380 nan 0.000 0.518 298 G N 0.167 108.959 108.800 -0.014 0.000 2.253 298 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.209 298 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.209 298 G C 1.106 175.987 174.900 -0.032 0.000 0.997 298 G CA 0.278 45.365 45.100 -0.021 0.000 0.640 298 G HN 0.375 nan 8.290 nan 0.000 0.496 299 A N 0.622 123.423 122.820 -0.032 0.000 1.978 299 A HA 0.048 4.363 4.320 -0.007 0.000 0.220 299 A C 2.110 179.653 177.584 -0.067 0.000 1.170 299 A CA 2.452 54.461 52.037 -0.047 0.000 0.636 299 A CB -0.511 18.468 19.000 -0.036 0.000 0.810 299 A HN 0.614 nan 8.150 nan 0.000 0.448 300 R N -0.336 120.136 120.500 -0.047 0.000 2.091 300 R HA -0.196 4.140 4.340 -0.007 0.000 0.238 300 R C 1.850 178.111 176.300 -0.066 0.000 1.136 300 R CA 1.932 58.003 56.100 -0.048 0.000 0.959 300 R CB -0.204 30.084 30.300 -0.019 0.000 0.856 300 R HN 0.508 nan 8.270 nan 0.000 0.437 301 E N 0.314 120.482 120.200 -0.054 0.000 2.106 301 E HA -0.115 4.230 4.350 -0.007 0.000 0.192 301 E C 1.853 178.406 176.600 -0.078 0.000 0.984 301 E CA 1.263 57.632 56.400 -0.053 0.000 0.806 301 E CB -0.070 29.609 29.700 -0.036 0.000 0.750 301 E HN 0.418 nan 8.360 nan 0.000 0.458 302 I N 0.185 120.700 120.570 -0.091 0.000 2.202 302 I HA -0.227 3.939 4.170 -0.007 0.000 0.242 302 I C 2.068 178.073 176.117 -0.187 0.000 1.091 302 I CA 0.869 62.103 61.300 -0.110 0.000 1.368 302 I CB -0.192 37.752 38.000 -0.094 0.000 1.058 302 I HN 0.086 nan 8.210 nan 0.000 0.410 303 L N 0.576 121.640 121.223 -0.265 0.000 2.131 303 L HA -0.178 4.158 4.340 -0.007 0.000 0.210 303 L C 2.831 179.354 176.870 -0.578 0.000 1.092 303 L CA 1.102 55.608 54.840 -0.558 0.000 0.759 303 L CB -0.670 41.031 42.059 -0.597 0.000 0.903 303 L HN 0.251 nan 8.230 nan 0.000 0.435 304 A N 0.168 122.833 122.820 -0.258 0.000 1.978 304 A HA -0.219 4.097 4.320 -0.007 0.000 0.220 304 A C 2.106 179.648 177.584 -0.071 0.000 1.170 304 A CA 1.646 53.620 52.037 -0.105 0.000 0.636 304 A CB -0.316 18.657 19.000 -0.045 0.000 0.810 304 A HN 0.505 nan 8.150 nan 0.000 0.448 305 E N -0.273 119.868 120.200 -0.098 0.000 2.015 305 E HA -0.115 4.231 4.350 -0.007 0.000 0.191 305 E C 1.934 178.511 176.600 -0.040 0.000 0.991 305 E CA 1.324 57.691 56.400 -0.055 0.000 0.802 305 E CB -0.429 29.236 29.700 -0.058 0.000 0.759 305 E HN 0.349 nan 8.360 nan 0.000 0.447 306 V N 0.998 120.855 119.914 -0.095 0.000 2.392 306 V HA -0.245 3.871 4.120 -0.007 0.000 0.249 306 V C 1.847 178.023 176.094 0.136 0.000 1.059 306 V CA 1.589 63.870 62.300 -0.031 0.000 1.051 306 V CB -0.650 31.108 31.823 -0.107 0.000 0.658 306 V HN 0.281 nan 8.190 nan 0.000 0.455 307 Y N -0.342 119.952 120.300 -0.011 0.000 2.511 307 Y HA 0.237 4.783 4.550 -0.006 0.000 0.279 307 Y C 1.332 177.226 175.900 -0.010 0.000 1.157 307 Y CA -0.257 57.836 58.100 -0.012 0.000 1.300 307 Y CB -1.254 37.198 38.460 -0.012 0.000 1.052 307 Y HN 0.601 nan 8.280 nan 0.000 0.529 308 N N -0.022 118.759 118.700 0.134 0.000 2.688 308 N HA -0.128 4.608 4.740 -0.007 0.000 0.261 308 N C 0.872 176.424 175.510 0.070 0.000 1.116 308 N CA 1.325 54.419 53.050 0.074 0.000 0.689 308 N CB -0.997 37.524 38.487 0.057 0.000 0.882 308 N HN 0.626 nan 8.380 nan 0.000 0.554 309 G N 0.899 109.735 108.800 0.061 0.000 2.640 309 G HA2 -0.378 3.578 3.960 -0.007 0.000 0.226 309 G HA3 -0.378 3.578 3.960 -0.007 0.000 0.226 309 G C 0.009 174.954 174.900 0.075 0.000 1.222 309 G CA 0.503 45.634 45.100 0.051 0.000 0.729 309 G HN 0.958 nan 8.290 nan 0.000 0.516 310 D N 1.634 122.104 120.400 0.117 0.000 2.443 310 D HA 0.568 5.204 4.640 -0.007 0.000 0.239 310 D C 0.291 176.745 176.300 0.257 0.000 1.136 310 D CA 1.250 55.339 54.000 0.149 0.000 0.879 310 D CB 0.737 41.600 40.800 0.105 0.000 1.195 310 D HN 1.195 nan 8.370 nan 0.000 0.443 311 A N 3.354 126.294 122.820 0.201 0.000 2.574 311 A HA 0.596 4.911 4.320 -0.007 0.000 0.297 311 A C -2.683 174.994 177.584 0.155 0.000 1.062 311 A CA -1.412 50.734 52.037 0.182 0.000 0.686 311 A CB 1.176 20.214 19.000 0.063 0.000 1.285 311 A HN 0.503 nan 8.150 nan 0.000 0.403 312 P HA 0.299 nan 4.420 nan 0.000 0.267 312 P C 0.517 177.853 177.300 0.059 0.000 1.201 312 P CA 0.628 63.793 63.100 0.107 0.000 0.775 312 P CB 0.501 32.256 31.700 0.092 0.000 0.854 313 A N 0.000 122.846 122.820 0.043 0.000 2.254 313 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 313 A CA 0.000 52.054 52.037 0.028 0.000 0.836 313 A CB 0.000 19.013 19.000 0.021 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486