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 1oj7_1_A DATA FIRST_RESID -2 DATA SEQUENCE KAGLNNFNLH TPTRILFGKG AIAGLREQIP HDARVLITYG GGSVKKTGVL DATA SEQUENCE DQVLDALKGM DVLEFGGIEP NPAYETLMNA VKLVREQKVT FLLAVGGGSV DATA SEQUENCE LDGTKFIAAA ANYPENIDPW HILQTGGKEI KSAIPMGCVL TLPATGSESN DATA SEQUENCE AGAVISRKTT GDKQAFHSAH VQPVFAVLDP VYTYTLPPRQ VANGVVDAFV DATA SEQUENCE HTVEQYVTKP VDAKIHDRFA EGILLTLIED GPKALKEPEN YDVRANVMWA DATA SEQUENCE ATQALNGLIG AGVPQDWATH MLGHELTAMH GLDHAQTLAI VLPALWNEKR DATA SEQUENCE DTKRAKLLQY AERVWNITEG SDDERIDAAI AATRNFFEQL GVPTHLSDYG DATA SEQUENCE LDGSSIPALL KKLEEHGMTQ LGENHDITLD VSRRIYEAAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 K HA 0.000 nan 4.320 nan 0.000 0.191 -2 K C 0.000 176.583 176.600 -0.029 0.000 0.988 -2 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 -2 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 -1 A N 0.953 123.753 122.820 -0.033 0.000 2.259 -1 A HA 0.773 5.094 4.320 0.000 0.000 0.278 -1 A C 0.303 177.869 177.584 -0.030 0.000 1.107 -1 A CA 0.304 52.324 52.037 -0.028 0.000 0.828 -1 A CB 0.329 19.312 19.000 -0.029 0.000 1.111 -1 A HN 0.697 nan 8.150 nan 0.000 0.498 0 G N -1.160 107.626 108.800 -0.024 0.000 2.462 0 G HA2 0.515 4.475 3.960 0.000 0.000 0.319 0 G HA3 0.515 4.475 3.960 0.000 0.000 0.319 0 G C -0.246 174.638 174.900 -0.025 0.000 1.171 0 G CA -0.914 44.173 45.100 -0.023 0.000 0.920 0 G HN 0.714 nan 8.290 nan 0.000 0.499 1 L N 1.306 122.514 121.223 -0.025 0.000 2.559 1 L HA -0.028 4.312 4.340 0.000 0.000 0.282 1 L C 0.272 177.165 176.870 0.038 0.000 1.232 1 L CA -0.315 54.523 54.840 -0.004 0.000 0.885 1 L CB 0.124 42.211 42.059 0.047 0.000 1.131 1 L HN 0.426 nan 8.230 nan 0.000 0.498 2 N N 2.403 121.142 118.700 0.065 0.000 2.513 2 N HA 0.113 4.853 4.740 0.000 0.000 0.274 2 N C -0.269 175.325 175.510 0.140 0.000 1.189 2 N CA -0.487 52.611 53.050 0.081 0.000 0.975 2 N CB 0.357 38.889 38.487 0.075 0.000 1.157 2 N HN 0.441 nan 8.380 nan 0.000 0.465 3 N N 0.654 119.391 118.700 0.060 0.000 2.353 3 N HA 0.082 4.822 4.740 0.000 0.000 0.248 3 N C -0.533 175.042 175.510 0.109 0.000 1.240 3 N CA 0.473 53.519 53.050 -0.007 0.000 0.862 3 N CB -0.050 38.414 38.487 -0.038 0.000 1.086 3 N HN 0.422 nan 8.380 nan 0.000 0.453 4 F N -1.142 118.819 119.950 0.019 0.000 2.664 4 F HA 0.577 5.104 4.527 0.000 0.000 0.317 4 F C -0.656 175.160 175.800 0.026 0.000 1.108 4 F CA -1.301 56.715 58.000 0.026 0.000 0.957 4 F CB 1.446 40.472 39.000 0.043 0.000 1.365 4 F HN 0.163 nan 8.300 nan 0.000 0.475 5 N N 2.121 121.012 118.700 0.319 0.000 2.573 5 N HA 0.384 5.124 4.740 0.000 0.000 0.262 5 N C -2.268 173.416 175.510 0.290 0.000 1.029 5 N CA -0.251 52.921 53.050 0.204 0.000 0.882 5 N CB 1.597 40.146 38.487 0.104 0.000 1.204 5 N HN 0.839 nan 8.380 nan 0.000 0.519 6 L N 4.063 125.497 121.223 0.352 0.000 2.305 6 L HA 0.453 4.793 4.340 0.000 0.000 0.284 6 L C -0.944 176.081 176.870 0.258 0.000 1.013 6 L CA -0.459 54.552 54.840 0.284 0.000 0.819 6 L CB 0.823 43.070 42.059 0.313 0.000 1.227 6 L HN 0.571 nan 8.230 nan 0.000 0.417 7 H N 3.140 122.263 119.070 0.088 0.000 2.823 7 H HA 0.427 4.984 4.556 0.000 0.000 0.332 7 H C -1.045 174.313 175.328 0.051 0.000 0.980 7 H CA -0.372 55.714 56.048 0.065 0.000 1.286 7 H CB 1.328 31.120 29.762 0.050 0.000 1.541 7 H HN 0.688 nan 8.280 nan 0.000 0.521 8 T N 3.168 117.707 114.554 -0.025 0.000 3.390 8 T HA 0.196 4.546 4.350 0.000 0.000 0.351 8 T C -1.932 172.679 174.700 -0.148 0.000 1.759 8 T CA -1.370 60.674 62.100 -0.092 0.000 1.561 8 T CB 0.846 69.713 68.868 -0.001 0.000 1.011 8 T HN 0.531 nan 8.240 nan 0.000 0.689 9 P HA 0.090 nan 4.420 nan 0.000 0.241 9 P C 0.169 177.437 177.300 -0.054 0.000 1.191 9 P CA 0.038 62.997 63.100 -0.234 0.000 0.771 9 P CB -0.100 31.347 31.700 -0.422 0.000 0.929 10 T N 2.213 116.746 114.554 -0.036 0.000 2.817 10 T HA 0.068 4.418 4.350 0.000 0.000 0.295 10 T C 0.471 175.236 174.700 0.109 0.000 0.958 10 T CA -0.035 62.089 62.100 0.041 0.000 1.157 10 T CB 0.464 69.348 68.868 0.028 0.000 0.898 10 T HN 0.088 nan 8.240 nan 0.000 0.536 11 R N 3.896 124.494 120.500 0.164 0.000 2.401 11 R HA 0.188 4.528 4.340 0.000 0.000 0.299 11 R C -0.380 176.055 176.300 0.225 0.000 1.064 11 R CA -0.412 55.799 56.100 0.185 0.000 1.000 11 R CB 0.173 30.589 30.300 0.193 0.000 0.973 11 R HN 0.462 nan 8.270 nan 0.000 0.438 12 I N 7.047 127.743 120.570 0.211 0.000 2.321 12 I HA 0.197 4.367 4.170 0.000 0.000 0.291 12 I C -0.104 176.132 176.117 0.198 0.000 0.998 12 I CA -0.610 60.841 61.300 0.252 0.000 1.227 12 I CB 1.381 39.582 38.000 0.336 0.000 1.368 12 I HN 0.577 nan 8.210 nan 0.000 0.466 13 L N 7.088 128.426 121.223 0.190 0.000 2.283 13 L HA 0.405 4.745 4.340 0.000 0.000 0.281 13 L C -0.584 176.357 176.870 0.118 0.000 1.033 13 L CA -0.369 54.543 54.840 0.120 0.000 0.848 13 L CB 0.818 42.917 42.059 0.067 0.000 1.226 13 L HN 0.386 nan 8.230 nan 0.000 0.429 14 F N 2.554 122.478 119.950 -0.045 0.000 2.443 14 F HA 0.822 5.349 4.527 0.000 0.000 0.335 14 F C 0.682 176.433 175.800 -0.081 0.000 1.104 14 F CA 0.313 58.259 58.000 -0.089 0.000 1.013 14 F CB 1.750 40.610 39.000 -0.232 0.000 1.136 14 F HN 0.533 nan 8.300 nan 0.000 0.470 15 G N 4.118 112.647 108.800 -0.452 0.000 2.371 15 G HA2 -0.061 3.899 3.960 0.000 0.000 0.663 15 G HA3 -0.061 3.899 3.960 0.000 0.000 0.663 15 G C -1.428 173.363 174.900 -0.182 0.000 1.311 15 G CA -1.114 43.891 45.100 -0.159 0.000 0.985 15 G HN 0.821 nan 8.290 nan 0.000 0.566 16 K N 0.452 120.813 120.400 -0.065 0.000 2.436 16 K HA 0.430 4.750 4.320 0.000 0.000 0.282 16 K C 1.420 177.919 176.600 -0.169 0.000 1.044 16 K CA 1.323 57.510 56.287 -0.167 0.000 1.028 16 K CB -0.233 32.105 32.500 -0.271 0.000 0.919 16 K HN 2.421 nan 8.250 nan 0.000 0.474 17 G N 2.865 111.544 108.800 -0.201 0.000 2.143 17 G HA2 -0.345 3.615 3.960 0.000 0.000 0.248 17 G HA3 -0.345 3.615 3.960 0.000 0.000 0.248 17 G C 0.727 175.564 174.900 -0.104 0.000 0.991 17 G CA 0.425 45.449 45.100 -0.127 0.000 0.689 17 G HN 0.809 nan 8.290 nan 0.000 0.522 18 A N -0.479 122.256 122.820 -0.142 0.000 2.178 18 A HA 0.223 4.543 4.320 0.000 0.000 0.218 18 A C 2.154 179.709 177.584 -0.048 0.000 1.157 18 A CA 1.792 53.776 52.037 -0.090 0.000 0.689 18 A CB -0.202 18.733 19.000 -0.109 0.000 0.787 18 A HN 1.232 nan 8.150 nan 0.000 0.465 19 I N -0.337 120.216 120.570 -0.027 0.000 2.700 19 I HA -0.198 3.972 4.170 0.000 0.000 0.261 19 I C 2.405 178.523 176.117 0.003 0.000 1.219 19 I CA 1.009 62.330 61.300 0.035 0.000 1.463 19 I CB -0.149 37.927 38.000 0.126 0.000 1.092 19 I HN 0.314 nan 8.210 nan 0.000 0.452 20 A N 0.021 122.831 122.820 -0.017 0.000 2.024 20 A HA -0.082 4.239 4.320 0.000 0.000 0.220 20 A C 2.270 179.828 177.584 -0.044 0.000 1.164 20 A CA 1.510 53.531 52.037 -0.026 0.000 0.643 20 A CB -1.338 17.644 19.000 -0.030 0.000 0.806 20 A HN 0.490 nan 8.150 nan 0.000 0.451 21 G N -1.174 107.593 108.800 -0.056 0.000 3.042 21 G HA2 0.227 4.187 3.960 0.000 0.000 0.212 21 G HA3 0.227 4.187 3.960 0.000 0.000 0.212 21 G C 1.184 175.993 174.900 -0.151 0.000 1.166 21 G CA 0.595 45.642 45.100 -0.087 0.000 0.767 21 G HN 0.417 nan 8.290 nan 0.000 0.546 22 L N 0.750 121.895 121.223 -0.131 0.000 2.027 22 L HA 0.132 4.472 4.340 0.000 0.000 0.206 22 L C 2.614 179.349 176.870 -0.225 0.000 1.074 22 L CA 1.940 56.662 54.840 -0.197 0.000 0.745 22 L CB -0.464 41.572 42.059 -0.039 0.000 0.898 22 L HN 0.201 nan 8.230 nan 0.000 0.433 23 R N -0.286 120.140 120.500 -0.123 0.000 2.083 23 R HA -0.249 4.091 4.340 0.000 0.000 0.237 23 R C 2.305 178.527 176.300 -0.131 0.000 1.137 23 R CA 1.963 58.004 56.100 -0.099 0.000 0.951 23 R CB -0.457 29.809 30.300 -0.056 0.000 0.851 23 R HN 0.565 nan 8.270 nan 0.000 0.434 24 E N -0.315 119.807 120.200 -0.131 0.000 2.164 24 E HA -0.273 4.077 4.350 0.000 0.000 0.206 24 E C 1.878 178.377 176.600 -0.169 0.000 1.032 24 E CA 1.884 58.206 56.400 -0.130 0.000 0.832 24 E CB 0.122 29.749 29.700 -0.123 0.000 0.742 24 E HN 0.401 nan 8.360 nan 0.000 0.460 25 Q N -0.511 119.112 119.800 -0.296 0.000 2.311 25 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 25 Q C 0.622 176.470 176.000 -0.252 0.000 0.954 25 Q CA 0.582 56.165 55.803 -0.366 0.000 0.885 25 Q CB 0.210 28.357 28.738 -0.985 0.000 0.963 25 Q HN 0.357 nan 8.270 nan 0.000 0.471 26 I N 2.888 123.290 120.570 -0.280 0.000 2.365 26 I HA 0.159 4.329 4.170 0.000 0.000 0.291 26 I C -2.109 173.870 176.117 -0.230 0.000 1.004 26 I CA -2.248 58.814 61.300 -0.395 0.000 1.311 26 I CB 1.200 38.974 38.000 -0.378 0.000 1.401 26 I HN -0.167 nan 8.210 nan 0.000 0.491 27 P HA -0.049 nan 4.420 nan 0.000 0.264 27 P C 0.551 177.833 177.300 -0.030 0.000 1.193 27 P CA 0.066 63.138 63.100 -0.048 0.000 0.763 27 P CB 0.251 31.923 31.700 -0.047 0.000 0.810 28 H N 2.789 121.821 119.070 -0.064 0.000 2.422 28 H HA -0.148 4.408 4.556 0.000 0.000 0.298 28 H C 0.616 175.927 175.328 -0.028 0.000 1.098 28 H CA 1.904 57.924 56.048 -0.047 0.000 1.315 28 H CB -0.716 29.026 29.762 -0.033 0.000 1.382 28 H HN 0.384 nan 8.280 nan 0.000 0.523 29 D N 0.954 121.026 120.400 -0.546 0.000 2.328 29 D HA 0.251 4.891 4.640 0.000 0.000 0.221 29 D C 0.659 176.867 176.300 -0.154 0.000 1.072 29 D CA 0.083 53.870 54.000 -0.355 0.000 0.850 29 D CB -0.334 40.198 40.800 -0.446 0.000 0.922 29 D HN 0.500 nan 8.370 nan 0.000 0.516 30 A N 0.800 123.557 122.820 -0.105 0.000 2.407 30 A HA 0.383 4.704 4.320 0.000 0.000 0.248 30 A C 0.372 177.964 177.584 0.015 0.000 1.082 30 A CA -0.584 51.442 52.037 -0.018 0.000 0.785 30 A CB 0.220 19.217 19.000 -0.004 0.000 1.020 30 A HN 0.224 nan 8.150 nan 0.000 0.489 31 R N 2.257 122.786 120.500 0.049 0.000 2.196 31 R HA 0.456 4.796 4.340 0.000 0.000 0.340 31 R C -1.356 175.010 176.300 0.110 0.000 1.043 31 R CA -0.090 56.046 56.100 0.060 0.000 0.883 31 R CB 0.242 30.568 30.300 0.043 0.000 1.078 31 R HN 0.400 nan 8.270 nan 0.000 0.462 32 V N 6.379 126.365 119.914 0.119 0.000 2.407 32 V HA 0.287 4.407 4.120 0.000 0.000 0.278 32 V C -0.432 175.750 176.094 0.147 0.000 1.037 32 V CA -0.877 61.532 62.300 0.181 0.000 0.900 32 V CB 1.245 33.174 31.823 0.176 0.000 0.983 32 V HN 0.634 nan 8.190 nan 0.000 0.459 33 L N 6.992 128.303 121.223 0.146 0.000 2.262 33 L HA 0.558 4.898 4.340 0.000 0.000 0.288 33 L C -0.265 176.698 176.870 0.155 0.000 1.035 33 L CA 0.189 55.105 54.840 0.127 0.000 0.820 33 L CB 0.770 42.874 42.059 0.075 0.000 1.204 33 L HN 0.526 nan 8.230 nan 0.000 0.424 34 I N 4.929 125.609 120.570 0.183 0.000 2.379 34 I HA 0.195 4.365 4.170 0.000 0.000 0.290 34 I C 0.466 176.744 176.117 0.267 0.000 1.063 34 I CA -0.125 61.303 61.300 0.213 0.000 1.351 34 I CB 0.762 38.885 38.000 0.204 0.000 1.410 34 I HN 0.681 nan 8.210 nan 0.000 0.505 35 T N 3.884 118.577 114.554 0.232 0.000 2.907 35 T HA 0.667 5.017 4.350 0.000 0.000 0.284 35 T C -0.554 174.314 174.700 0.280 0.000 1.004 35 T CA -0.509 61.730 62.100 0.231 0.000 1.063 35 T CB 1.491 70.461 68.868 0.169 0.000 0.992 35 T HN 0.549 nan 8.240 nan 0.000 0.483 36 Y N -0.615 119.748 120.300 0.105 0.000 2.840 36 Y HA 0.815 5.365 4.550 0.000 0.000 0.324 36 Y C 0.312 176.230 175.900 0.031 0.000 1.378 36 Y CA -1.374 56.755 58.100 0.049 0.000 1.077 36 Y CB 0.548 39.019 38.460 0.017 0.000 1.361 36 Y HN 0.867 nan 8.280 nan 0.000 0.459 37 G N -0.108 108.815 108.800 0.206 0.000 2.882 37 G HA2 0.396 4.356 3.960 0.000 0.000 0.164 37 G HA3 0.396 4.356 3.960 0.000 0.000 0.164 37 G C 0.744 175.683 174.900 0.065 0.000 1.429 37 G CA -0.566 44.582 45.100 0.081 0.000 1.059 37 G HN 1.250 nan 8.290 nan 0.000 0.581 38 G N -1.518 107.319 108.800 0.060 0.000 2.744 38 G HA2 0.384 4.344 3.960 0.000 0.000 0.211 38 G HA3 0.384 4.344 3.960 0.000 0.000 0.211 38 G C 1.022 175.963 174.900 0.069 0.000 1.143 38 G CA 1.014 46.135 45.100 0.036 0.000 0.788 38 G HN 1.924 nan 8.290 nan 0.000 0.534 39 G N -0.434 108.438 108.800 0.120 0.000 2.370 39 G HA2 -0.195 3.765 3.960 0.000 0.000 0.174 39 G HA3 -0.195 3.765 3.960 0.000 0.000 0.174 39 G C 1.511 176.434 174.900 0.038 0.000 1.002 39 G CA 0.821 45.982 45.100 0.102 0.000 0.730 39 G HN 0.968 nan 8.290 nan 0.000 0.497 40 S N 0.712 116.434 115.700 0.036 0.000 2.383 40 S HA -0.150 4.321 4.470 0.000 0.000 0.229 40 S C 2.609 177.192 174.600 -0.030 0.000 1.030 40 S CA 2.695 60.900 58.200 0.009 0.000 1.002 40 S CB -0.829 62.383 63.200 0.020 0.000 0.829 40 S HN 1.627 nan 8.310 nan 0.000 0.467 41 V N -0.057 119.827 119.914 -0.049 0.000 2.594 41 V HA -0.048 4.072 4.120 0.000 0.000 0.253 41 V C 2.258 178.247 176.094 -0.175 0.000 1.069 41 V CA 1.696 63.917 62.300 -0.132 0.000 1.082 41 V CB -0.957 30.762 31.823 -0.172 0.000 0.680 41 V HN 0.423 nan 8.190 nan 0.000 0.469 42 K N 0.563 120.869 120.400 -0.156 0.000 2.062 42 K HA -0.084 4.236 4.320 0.000 0.000 0.205 42 K C 2.267 178.817 176.600 -0.084 0.000 1.051 42 K CA 1.447 57.651 56.287 -0.139 0.000 0.941 42 K CB -0.168 32.269 32.500 -0.105 0.000 0.719 42 K HN 0.376 nan 8.250 nan 0.000 0.440 43 K N 0.739 121.106 120.400 -0.056 0.000 2.097 43 K HA -0.088 4.232 4.320 0.000 0.000 0.205 43 K C 1.967 178.546 176.600 -0.036 0.000 1.050 43 K CA 1.712 57.979 56.287 -0.034 0.000 0.938 43 K CB -0.057 32.434 32.500 -0.015 0.000 0.718 43 K HN 0.261 nan 8.250 nan 0.000 0.442 44 T N -4.083 110.440 114.554 -0.052 0.000 3.067 44 T HA 0.170 4.520 4.350 0.000 0.000 0.257 44 T C 1.432 176.089 174.700 -0.071 0.000 1.105 44 T CA 0.551 62.621 62.100 -0.050 0.000 1.104 44 T CB 0.220 69.050 68.868 -0.064 0.000 0.925 44 T HN 0.297 nan 8.240 nan 0.000 0.498 45 G N 0.349 109.092 108.800 -0.094 0.000 2.176 45 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 45 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 45 G C 0.894 175.703 174.900 -0.152 0.000 0.979 45 G CA 0.244 45.286 45.100 -0.098 0.000 0.641 45 G HN 0.511 nan 8.290 nan 0.000 0.530 46 V N 0.473 120.245 119.914 -0.237 0.000 2.358 46 V HA -0.100 4.020 4.120 0.000 0.000 0.246 46 V C 2.682 178.617 176.094 -0.265 0.000 1.047 46 V CA 2.260 64.330 62.300 -0.383 0.000 1.035 46 V CB -0.413 31.061 31.823 -0.583 0.000 0.658 46 V HN 0.472 nan 8.190 nan 0.000 0.452 47 L N 0.416 121.498 121.223 -0.235 0.000 2.083 47 L HA -0.179 4.161 4.340 0.000 0.000 0.209 47 L C 2.032 178.813 176.870 -0.148 0.000 1.083 47 L CA 2.050 56.757 54.840 -0.221 0.000 0.752 47 L CB -0.904 40.944 42.059 -0.352 0.000 0.899 47 L HN 0.299 nan 8.230 nan 0.000 0.433 48 D N -0.883 119.439 120.400 -0.129 0.000 2.144 48 D HA -0.186 4.454 4.640 0.000 0.000 0.200 48 D C 2.184 178.451 176.300 -0.054 0.000 0.978 48 D CA 1.086 55.038 54.000 -0.081 0.000 0.833 48 D CB -0.030 40.730 40.800 -0.067 0.000 0.961 48 D HN 0.536 nan 8.370 nan 0.000 0.470 49 Q N 0.126 119.889 119.800 -0.062 0.000 2.084 49 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 49 Q C 2.361 178.359 176.000 -0.003 0.000 0.978 49 Q CA 0.842 56.633 55.803 -0.021 0.000 0.844 49 Q CB 0.089 28.825 28.738 -0.005 0.000 0.898 49 Q HN 0.152 nan 8.270 nan 0.000 0.426 50 V N 1.065 120.967 119.914 -0.020 0.000 2.307 50 V HA -0.256 3.864 4.120 0.000 0.000 0.245 50 V C 2.188 178.293 176.094 0.018 0.000 1.045 50 V CA 1.528 63.838 62.300 0.017 0.000 1.024 50 V CB -0.497 31.336 31.823 0.017 0.000 0.651 50 V HN 0.354 nan 8.190 nan 0.000 0.449 51 L N 0.168 121.389 121.223 -0.003 0.000 2.131 51 L HA -0.218 4.122 4.340 0.000 0.000 0.210 51 L C 2.323 179.197 176.870 0.007 0.000 1.092 51 L CA 2.049 56.892 54.840 0.005 0.000 0.759 51 L CB -0.614 41.439 42.059 -0.011 0.000 0.903 51 L HN 0.447 nan 8.230 nan 0.000 0.435 52 D N -0.042 120.359 120.400 0.000 0.000 2.149 52 D HA -0.136 4.504 4.640 0.000 0.000 0.201 52 D C 2.182 178.486 176.300 0.006 0.000 0.972 52 D CA 1.145 55.146 54.000 0.002 0.000 0.835 52 D CB 0.170 40.969 40.800 -0.001 0.000 0.966 52 D HN 0.211 nan 8.370 nan 0.000 0.476 53 A N 0.112 122.938 122.820 0.011 0.000 1.940 53 A HA -0.049 4.271 4.320 0.000 0.000 0.219 53 A C 1.975 179.563 177.584 0.007 0.000 1.176 53 A CA 1.003 53.046 52.037 0.010 0.000 0.631 53 A CB -0.580 18.433 19.000 0.020 0.000 0.814 53 A HN 0.402 nan 8.150 nan 0.000 0.446 54 L N -0.745 120.488 121.223 0.016 0.000 2.791 54 L HA 0.165 4.505 4.340 0.000 0.000 0.239 54 L C 0.460 177.340 176.870 0.017 0.000 1.203 54 L CA -0.346 54.504 54.840 0.018 0.000 1.002 54 L CB -0.261 41.820 42.059 0.035 0.000 1.295 54 L HN 0.195 nan 8.230 nan 0.000 0.504 55 K N 1.068 121.475 120.400 0.012 0.000 2.511 55 K HA 0.114 4.434 4.320 0.000 0.000 0.280 55 K C 1.274 177.881 176.600 0.012 0.000 1.008 55 K CA 1.116 57.409 56.287 0.011 0.000 1.050 55 K CB 0.381 32.884 32.500 0.006 0.000 0.889 55 K HN 0.339 nan 8.250 nan 0.000 0.484 56 G N 2.876 111.685 108.800 0.014 0.000 2.253 56 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 56 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 56 G C 0.230 175.141 174.900 0.020 0.000 0.998 56 G CA 0.200 45.309 45.100 0.016 0.000 0.621 56 G HN 0.531 nan 8.290 nan 0.000 0.524 57 M N 0.769 120.382 119.600 0.021 0.000 2.227 57 M HA 0.377 4.857 4.480 0.000 0.000 0.316 57 M C 0.147 176.462 176.300 0.025 0.000 1.144 57 M CA -0.420 54.894 55.300 0.023 0.000 1.121 57 M CB 0.470 33.082 32.600 0.020 0.000 1.440 57 M HN 0.085 nan 8.290 nan 0.000 0.473 58 D N 2.283 122.696 120.400 0.023 0.000 2.383 58 D HA 0.309 4.949 4.640 0.000 0.000 0.245 58 D C -1.284 175.042 176.300 0.044 0.000 1.263 58 D CA -0.139 53.878 54.000 0.028 0.000 0.936 58 D CB 0.131 40.942 40.800 0.019 0.000 1.053 58 D HN 0.365 nan 8.370 nan 0.000 0.507 59 V N 1.848 121.792 119.914 0.051 0.000 2.656 59 V HA 0.696 4.816 4.120 0.000 0.000 0.307 59 V C -0.497 175.641 176.094 0.073 0.000 1.051 59 V CA -0.885 61.457 62.300 0.069 0.000 0.893 59 V CB 1.539 33.403 31.823 0.068 0.000 0.999 59 V HN 0.291 nan 8.190 nan 0.000 0.426 60 L N 2.942 124.219 121.223 0.091 0.000 2.301 60 L HA 0.772 5.112 4.340 0.000 0.000 0.264 60 L C -0.244 176.708 176.870 0.137 0.000 1.016 60 L CA -0.614 54.286 54.840 0.100 0.000 0.821 60 L CB 2.444 44.558 42.059 0.091 0.000 1.346 60 L HN 0.736 nan 8.230 nan 0.000 0.429 61 E N 0.611 120.905 120.200 0.158 0.000 2.266 61 E HA 0.477 4.827 4.350 0.000 0.000 0.268 61 E C -1.741 174.991 176.600 0.219 0.000 0.879 61 E CA -0.540 55.994 56.400 0.224 0.000 0.762 61 E CB 3.075 32.935 29.700 0.268 0.000 1.199 61 E HN 0.316 nan 8.360 nan 0.000 0.422 62 F N 1.474 121.432 119.950 0.012 0.000 2.553 62 F HA 0.578 5.105 4.527 0.000 0.000 0.335 62 F C -0.290 175.241 175.800 -0.448 0.000 1.148 62 F CA -0.338 57.583 58.000 -0.132 0.000 0.963 62 F CB 1.242 40.191 39.000 -0.085 0.000 1.217 62 F HN 0.504 nan 8.300 nan 0.000 0.441 63 G N 1.855 109.953 108.800 -1.170 0.000 2.441 63 G HA2 0.516 4.476 3.960 0.000 0.000 0.334 63 G HA3 0.516 4.476 3.960 0.000 0.000 0.334 63 G C 0.379 174.667 174.900 -1.020 0.000 1.161 63 G CA -0.519 43.647 45.100 -1.556 0.000 0.935 63 G HN 1.581 nan 8.290 nan 0.000 0.488 64 G N -0.696 107.733 108.800 -0.619 0.000 2.175 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.182 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.182 64 G C 0.314 175.122 174.900 -0.153 0.000 1.003 64 G CA -0.211 44.692 45.100 -0.328 0.000 0.666 64 G HN 0.743 nan 8.290 nan 0.000 0.506 65 I N 2.855 123.373 120.570 -0.086 0.000 2.505 65 I HA 0.211 4.381 4.170 0.000 0.000 0.287 65 I C 1.053 177.178 176.117 0.014 0.000 1.104 65 I CA -0.149 61.168 61.300 0.029 0.000 1.387 65 I CB 0.490 38.542 38.000 0.085 0.000 1.404 65 I HN 0.363 nan 8.210 nan 0.000 0.528 66 E N 8.827 129.035 120.200 0.013 0.000 2.280 66 E HA 0.450 4.800 4.350 0.000 0.000 0.264 66 E C -2.721 173.889 176.600 0.017 0.000 1.064 66 E CA -2.464 53.942 56.400 0.010 0.000 0.900 66 E CB 0.528 30.229 29.700 0.002 0.000 1.123 66 E HN 0.161 nan 8.360 nan 0.000 0.418 67 P HA -0.032 nan 4.420 nan 0.000 0.264 67 P C -0.874 176.433 177.300 0.012 0.000 1.183 67 P CA 0.330 63.444 63.100 0.023 0.000 0.763 67 P CB 0.107 31.825 31.700 0.029 0.000 0.807 68 N N 0.488 119.190 118.700 0.004 0.000 2.610 68 N HA -0.108 4.633 4.740 0.000 0.000 0.271 68 N C -2.348 173.154 175.510 -0.015 0.000 1.146 68 N CA 0.089 53.129 53.050 -0.017 0.000 0.711 68 N CB -1.320 37.161 38.487 -0.010 0.000 0.883 68 N HN 0.355 nan 8.380 nan 0.000 0.548 69 P HA 0.151 nan 4.420 nan 0.000 0.267 69 P C -0.320 176.972 177.300 -0.015 0.000 1.205 69 P CA 0.099 63.198 63.100 -0.002 0.000 0.765 69 P CB 0.659 32.364 31.700 0.010 0.000 0.828 70 A N 3.808 126.623 122.820 -0.008 0.000 2.301 70 A HA 0.147 4.467 4.320 0.000 0.000 0.298 70 A C 1.035 178.608 177.584 -0.018 0.000 1.185 70 A CA -0.597 51.434 52.037 -0.010 0.000 0.830 70 A CB -0.163 18.832 19.000 -0.008 0.000 1.112 70 A HN 0.663 nan 8.150 nan 0.000 0.508 71 Y N 2.175 122.369 120.300 -0.175 0.000 2.139 71 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 71 Y C 1.771 177.618 175.900 -0.090 0.000 1.179 71 Y CA 2.823 60.801 58.100 -0.204 0.000 1.161 71 Y CB -0.048 38.278 38.460 -0.223 0.000 0.970 71 Y HN 0.833 nan 8.280 nan 0.000 0.511 72 E N -0.456 119.722 120.200 -0.036 0.000 2.110 72 E HA -0.156 4.194 4.350 0.000 0.000 0.193 72 E C 2.231 178.781 176.600 -0.084 0.000 0.988 72 E CA 2.026 58.374 56.400 -0.087 0.000 0.804 72 E CB -0.512 29.184 29.700 -0.008 0.000 0.745 72 E HN 0.467 nan 8.360 nan 0.000 0.458 73 T N 0.692 115.228 114.554 -0.029 0.000 2.701 73 T HA -0.080 4.270 4.350 0.000 0.000 0.263 73 T C 1.828 176.569 174.700 0.068 0.000 1.040 73 T CA 0.998 63.128 62.100 0.050 0.000 1.147 73 T CB -0.263 68.649 68.868 0.073 0.000 0.865 73 T HN 0.068 nan 8.240 nan 0.000 0.426 74 L N 0.370 121.582 121.223 -0.018 0.000 2.201 74 L HA -0.012 4.329 4.340 0.000 0.000 0.212 74 L C 2.596 179.397 176.870 -0.116 0.000 1.105 74 L CA 0.554 55.370 54.840 -0.040 0.000 0.775 74 L CB -0.531 41.570 42.059 0.069 0.000 0.913 74 L HN 0.224 nan 8.230 nan 0.000 0.440 75 M N -0.304 119.181 119.600 -0.192 0.000 2.279 75 M HA -0.154 4.326 4.480 0.000 0.000 0.264 75 M C 1.961 178.172 176.300 -0.148 0.000 1.062 75 M CA 1.332 56.503 55.300 -0.215 0.000 1.099 75 M CB -1.261 31.114 32.600 -0.375 0.000 1.394 75 M HN 0.335 nan 8.290 nan 0.000 0.426 76 N N 0.630 119.272 118.700 -0.096 0.000 2.104 76 N HA -0.116 4.624 4.740 0.000 0.000 0.190 76 N C 1.651 177.062 175.510 -0.165 0.000 1.024 76 N CA 1.820 54.857 53.050 -0.022 0.000 0.853 76 N CB -0.118 38.479 38.487 0.183 0.000 1.008 76 N HN 0.361 nan 8.380 nan 0.000 0.424 77 A N 0.895 123.395 122.820 -0.534 0.000 2.014 77 A HA 0.010 4.330 4.320 0.000 0.000 0.218 77 A C 2.529 179.877 177.584 -0.393 0.000 1.163 77 A CA 0.692 52.222 52.037 -0.844 0.000 0.652 77 A CB -0.432 17.666 19.000 -1.502 0.000 0.808 77 A HN 0.086 nan 8.150 nan 0.000 0.449 78 V N 0.543 120.295 119.914 -0.269 0.000 2.307 78 V HA -0.274 3.846 4.120 0.000 0.000 0.245 78 V C 2.537 178.550 176.094 -0.135 0.000 1.045 78 V CA 2.364 64.554 62.300 -0.184 0.000 1.024 78 V CB -0.649 31.084 31.823 -0.150 0.000 0.651 78 V HN 0.750 nan 8.190 nan 0.000 0.449 79 K N 0.007 120.339 120.400 -0.113 0.000 2.032 79 K HA -0.233 4.088 4.320 0.000 0.000 0.209 79 K C 2.193 178.756 176.600 -0.061 0.000 1.048 79 K CA 1.886 58.131 56.287 -0.070 0.000 0.927 79 K CB -0.317 32.153 32.500 -0.049 0.000 0.712 79 K HN 0.318 nan 8.250 nan 0.000 0.441 80 L N 1.074 122.254 121.223 -0.072 0.000 2.012 80 L HA -0.155 4.185 4.340 0.000 0.000 0.210 80 L C 2.144 178.984 176.870 -0.050 0.000 1.073 80 L CA 1.378 56.193 54.840 -0.043 0.000 0.748 80 L CB -0.369 41.673 42.059 -0.027 0.000 0.891 80 L HN 0.058 nan 8.230 nan 0.000 0.431 81 V N -0.418 119.443 119.914 -0.088 0.000 2.343 81 V HA -0.282 3.838 4.120 0.000 0.000 0.247 81 V C 2.709 178.771 176.094 -0.053 0.000 1.051 81 V CA 2.006 64.262 62.300 -0.074 0.000 1.036 81 V CB -0.540 31.217 31.823 -0.110 0.000 0.654 81 V HN 0.446 nan 8.190 nan 0.000 0.451 82 R N 0.264 120.729 120.500 -0.058 0.000 2.066 82 R HA -0.184 4.156 4.340 0.000 0.000 0.232 82 R C 2.398 178.682 176.300 -0.028 0.000 1.131 82 R CA 1.832 57.906 56.100 -0.043 0.000 0.955 82 R CB -0.368 29.905 30.300 -0.045 0.000 0.851 82 R HN 0.810 nan 8.270 nan 0.000 0.432 83 E N 0.219 120.404 120.200 -0.025 0.000 2.152 83 E HA -0.178 4.172 4.350 0.000 0.000 0.192 83 E C 1.375 177.971 176.600 -0.007 0.000 0.983 83 E CA 0.854 57.245 56.400 -0.013 0.000 0.818 83 E CB 0.108 29.803 29.700 -0.010 0.000 0.758 83 E HN 0.214 nan 8.360 nan 0.000 0.467 84 Q N 0.646 120.443 119.800 -0.006 0.000 2.319 84 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 84 Q C -0.217 175.785 176.000 0.004 0.000 0.896 84 Q CA 0.239 56.044 55.803 0.004 0.000 0.942 84 Q CB 0.530 29.275 28.738 0.013 0.000 1.083 84 Q HN 0.310 nan 8.270 nan 0.000 0.510 85 K N 0.264 120.661 120.400 -0.004 0.000 3.244 85 K HA -0.124 4.196 4.320 0.000 0.000 0.270 85 K C -0.466 176.138 176.600 0.007 0.000 1.016 85 K CA 0.105 56.391 56.287 -0.003 0.000 0.754 85 K CB -2.316 30.184 32.500 -0.001 0.000 1.326 85 K HN -0.014 nan 8.250 nan 0.000 0.465 86 V N 1.457 121.374 119.914 0.006 0.000 2.599 86 V HA -0.023 4.097 4.120 0.000 0.000 0.300 86 V C 1.812 177.923 176.094 0.028 0.000 1.034 86 V CA 1.333 63.647 62.300 0.023 0.000 1.115 86 V CB 1.245 33.074 31.823 0.010 0.000 0.934 86 V HN 0.644 nan 8.190 nan 0.000 0.485 87 T N 0.966 115.562 114.554 0.069 0.000 3.040 87 T HA 0.354 4.705 4.350 0.000 0.000 0.266 87 T C -0.335 174.474 174.700 0.183 0.000 1.005 87 T CA -0.055 62.099 62.100 0.090 0.000 0.906 87 T CB -0.010 68.910 68.868 0.087 0.000 1.082 87 T HN 0.326 nan 8.240 nan 0.000 0.531 88 F N 0.813 120.772 119.950 0.014 0.000 2.635 88 F HA 0.621 5.148 4.527 0.000 0.000 0.314 88 F C -2.145 173.670 175.800 0.026 0.000 1.119 88 F CA -1.317 56.700 58.000 0.028 0.000 1.000 88 F CB 1.587 40.620 39.000 0.056 0.000 1.278 88 F HN -0.058 nan 8.300 nan 0.000 0.446 89 L N 5.974 126.983 121.223 -0.355 0.000 2.322 89 L HA 0.609 4.949 4.340 0.000 0.000 0.281 89 L C -1.377 175.444 176.870 -0.081 0.000 1.014 89 L CA -1.037 53.718 54.840 -0.142 0.000 0.815 89 L CB 1.828 43.772 42.059 -0.192 0.000 1.247 89 L HN 0.490 nan 8.230 nan 0.000 0.421 90 L N 3.723 125.020 121.223 0.123 0.000 2.345 90 L HA 0.678 5.018 4.340 0.000 0.000 0.274 90 L C -0.128 176.812 176.870 0.117 0.000 0.999 90 L CA -0.290 54.651 54.840 0.167 0.000 0.849 90 L CB 1.278 43.516 42.059 0.298 0.000 1.220 90 L HN 0.628 nan 8.230 nan 0.000 0.422 91 A N 5.025 127.879 122.820 0.057 0.000 2.309 91 A HA 0.659 4.979 4.320 0.000 0.000 0.290 91 A C -0.707 176.937 177.584 0.100 0.000 1.206 91 A CA -0.378 51.703 52.037 0.073 0.000 0.850 91 A CB 0.445 19.460 19.000 0.025 0.000 1.118 91 A HN 0.517 nan 8.150 nan 0.000 0.523 92 V N 3.162 123.155 119.914 0.131 0.000 2.325 92 V HA 0.759 4.879 4.120 0.000 0.000 0.280 92 V C 0.664 176.824 176.094 0.111 0.000 1.016 92 V CA 0.588 62.955 62.300 0.112 0.000 0.818 92 V CB 0.156 32.032 31.823 0.089 0.000 1.019 92 V HN 1.597 nan 8.190 nan 0.000 0.434 93 G N 3.287 112.140 108.800 0.089 0.000 2.404 93 G HA2 0.500 4.460 3.960 0.000 0.000 0.253 93 G HA3 0.500 4.460 3.960 0.000 0.000 0.253 93 G C -0.131 174.816 174.900 0.079 0.000 1.253 93 G CA 0.080 45.230 45.100 0.083 0.000 0.917 93 G HN 0.897 nan 8.290 nan 0.000 0.480 94 G N -1.077 107.768 108.800 0.074 0.000 2.531 94 G HA2 0.549 4.510 3.960 0.000 0.000 0.281 94 G HA3 0.549 4.510 3.960 0.000 0.000 0.281 94 G C 1.426 176.364 174.900 0.063 0.000 1.382 94 G CA 0.580 45.723 45.100 0.073 0.000 1.045 94 G HN 1.688 nan 8.290 nan 0.000 0.533 95 G N -0.460 108.378 108.800 0.063 0.000 2.475 95 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 95 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 95 G C 1.974 176.890 174.900 0.026 0.000 1.125 95 G CA 1.650 46.777 45.100 0.046 0.000 0.755 95 G HN 0.512 nan 8.290 nan 0.000 0.565 96 S N -0.308 115.411 115.700 0.032 0.000 2.368 96 S HA -0.081 4.389 4.470 0.000 0.000 0.224 96 S C 2.508 177.131 174.600 0.037 0.000 1.029 96 S CA 1.052 59.267 58.200 0.024 0.000 0.988 96 S CB -0.174 63.042 63.200 0.027 0.000 0.838 96 S HN 0.204 nan 8.310 nan 0.000 0.462 97 V N 1.690 121.634 119.914 0.051 0.000 2.307 97 V HA -0.127 3.993 4.120 0.000 0.000 0.245 97 V C 2.198 178.324 176.094 0.053 0.000 1.045 97 V CA 1.376 63.715 62.300 0.065 0.000 1.024 97 V CB -0.644 31.230 31.823 0.086 0.000 0.651 97 V HN 0.309 nan 8.190 nan 0.000 0.449 98 L N 0.058 121.303 121.223 0.036 0.000 2.017 98 L HA -0.187 4.153 4.340 0.000 0.000 0.208 98 L C 2.145 179.014 176.870 -0.001 0.000 1.073 98 L CA 2.008 56.854 54.840 0.010 0.000 0.745 98 L CB -0.953 41.105 42.059 -0.000 0.000 0.894 98 L HN 0.316 nan 8.230 nan 0.000 0.432 99 D N -0.811 119.588 120.400 -0.002 0.000 2.117 99 D HA -0.116 4.524 4.640 0.000 0.000 0.198 99 D C 2.212 178.560 176.300 0.080 0.000 0.982 99 D CA 1.367 55.362 54.000 -0.008 0.000 0.828 99 D CB -0.559 40.219 40.800 -0.037 0.000 0.967 99 D HN 0.334 nan 8.370 nan 0.000 0.464 100 G N -0.225 108.622 108.800 0.079 0.000 2.442 100 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 100 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 100 G C 1.670 176.657 174.900 0.146 0.000 1.141 100 G CA 1.522 46.695 45.100 0.121 0.000 0.763 100 G HN 0.253 nan 8.290 nan 0.000 0.554 101 T N 0.564 115.166 114.554 0.080 0.000 2.857 101 T HA -0.009 4.341 4.350 0.000 0.000 0.266 101 T C 2.323 177.039 174.700 0.028 0.000 1.048 101 T CA 1.230 63.349 62.100 0.031 0.000 1.139 101 T CB -0.095 68.773 68.868 0.001 0.000 0.874 101 T HN 0.315 nan 8.240 nan 0.000 0.455 102 K N 0.508 120.944 120.400 0.059 0.000 2.063 102 K HA -0.061 4.259 4.320 0.000 0.000 0.208 102 K C 1.936 178.683 176.600 0.246 0.000 1.048 102 K CA 1.273 57.617 56.287 0.095 0.000 0.928 102 K CB -0.316 32.201 32.500 0.029 0.000 0.713 102 K HN 0.303 nan 8.250 nan 0.000 0.442 103 F N 1.633 121.694 119.950 0.184 0.000 2.146 103 F HA -0.113 4.414 4.527 0.000 0.000 0.298 103 F C 1.829 177.597 175.800 -0.053 0.000 1.096 103 F CA 1.152 59.212 58.000 0.100 0.000 1.275 103 F CB -0.101 38.964 39.000 0.108 0.000 1.008 103 F HN -0.124 nan 8.300 nan 0.000 0.480 104 I N 0.451 121.009 120.570 -0.020 0.000 2.208 104 I HA -0.339 3.831 4.170 0.000 0.000 0.245 104 I C 2.718 178.698 176.117 -0.229 0.000 1.097 104 I CA 1.292 62.488 61.300 -0.173 0.000 1.363 104 I CB -0.951 36.978 38.000 -0.117 0.000 1.051 104 I HN 0.259 nan 8.210 nan 0.000 0.413 105 A N 0.564 123.291 122.820 -0.155 0.000 1.908 105 A HA -0.192 4.128 4.320 0.000 0.000 0.218 105 A C 2.479 179.964 177.584 -0.165 0.000 1.181 105 A CA 2.132 54.083 52.037 -0.144 0.000 0.627 105 A CB -0.798 18.136 19.000 -0.110 0.000 0.818 105 A HN 0.457 nan 8.150 nan 0.000 0.445 106 A N -0.690 122.001 122.820 -0.214 0.000 1.935 106 A HA 0.385 4.705 4.320 0.000 0.000 0.214 106 A C 2.439 179.807 177.584 -0.360 0.000 1.178 106 A CA 1.461 53.349 52.037 -0.248 0.000 0.640 106 A CB -0.850 17.984 19.000 -0.277 0.000 0.825 106 A HN 0.999 nan 8.150 nan 0.000 0.447 107 A N 0.057 122.508 122.820 -0.615 0.000 1.972 107 A HA 0.183 4.503 4.320 0.000 0.000 0.219 107 A C 2.381 179.804 177.584 -0.268 0.000 1.169 107 A CA 1.854 53.524 52.037 -0.612 0.000 0.635 107 A CB -0.780 17.652 19.000 -0.948 0.000 0.810 107 A HN 0.971 nan 8.150 nan 0.000 0.446 108 A N -0.015 122.669 122.820 -0.226 0.000 1.969 108 A HA -0.127 4.193 4.320 0.000 0.000 0.218 108 A C 1.716 179.249 177.584 -0.085 0.000 1.169 108 A CA 1.443 53.397 52.037 -0.138 0.000 0.635 108 A CB -0.568 18.353 19.000 -0.132 0.000 0.810 108 A HN 0.716 nan 8.150 nan 0.000 0.445 109 N N -2.267 116.388 118.700 -0.076 0.000 2.280 109 N HA 0.101 4.841 4.740 0.000 0.000 0.192 109 N C -0.504 174.999 175.510 -0.011 0.000 1.109 109 N CA -0.322 52.697 53.050 -0.052 0.000 0.855 109 N CB 0.222 38.666 38.487 -0.073 0.000 0.974 109 N HN 0.455 nan 8.380 nan 0.000 0.482 110 Y N 2.541 122.743 120.300 -0.163 0.000 2.397 110 Y HA 0.127 4.678 4.550 0.000 0.000 0.335 110 Y C -1.881 173.947 175.900 -0.121 0.000 1.213 110 Y CA -2.230 55.779 58.100 -0.153 0.000 1.391 110 Y CB 0.304 38.660 38.460 -0.175 0.000 1.293 110 Y HN 0.002 nan 8.280 nan 0.000 0.557 111 P HA -0.057 nan 4.420 nan 0.000 0.261 111 P C 0.117 177.362 177.300 -0.092 0.000 1.173 111 P CA 0.594 63.567 63.100 -0.211 0.000 0.760 111 P CB 0.512 32.021 31.700 -0.319 0.000 0.783 112 E N 1.944 122.107 120.200 -0.061 0.000 2.118 112 E HA -0.211 4.139 4.350 0.000 0.000 0.195 112 E C 1.024 177.619 176.600 -0.009 0.000 0.992 112 E CA 1.045 57.430 56.400 -0.025 0.000 0.804 112 E CB -0.167 29.516 29.700 -0.029 0.000 0.741 112 E HN 0.437 nan 8.360 nan 0.000 0.458 113 N N 0.174 118.858 118.700 -0.027 0.000 2.398 113 N HA 0.090 4.830 4.740 0.000 0.000 0.188 113 N C -0.191 175.319 175.510 0.000 0.000 1.122 113 N CA 0.394 53.437 53.050 -0.013 0.000 0.866 113 N CB 0.520 38.991 38.487 -0.026 0.000 0.970 113 N HN 0.129 nan 8.380 nan 0.000 0.462 114 I N 0.718 121.289 120.570 0.002 0.000 2.354 114 I HA 0.068 4.238 4.170 0.000 0.000 0.292 114 I C 0.144 176.353 176.117 0.154 0.000 0.989 114 I CA -1.011 60.310 61.300 0.036 0.000 1.188 114 I CB 1.426 39.376 38.000 -0.084 0.000 1.342 114 I HN -0.202 nan 8.210 nan 0.000 0.457 115 D N 9.513 130.023 120.400 0.184 0.000 2.412 115 D HA 0.022 4.663 4.640 0.000 0.000 0.257 115 D C -1.441 175.053 176.300 0.323 0.000 1.217 115 D CA -1.733 52.421 54.000 0.257 0.000 0.897 115 D CB 1.134 42.084 40.800 0.250 0.000 1.132 115 D HN 0.250 nan 8.370 nan 0.000 0.493 116 P HA -0.096 nan 4.420 nan 0.000 0.231 116 P C 1.466 178.930 177.300 0.274 0.000 1.158 116 P CA 0.418 63.586 63.100 0.113 0.000 0.763 116 P CB -0.167 31.522 31.700 -0.019 0.000 0.805 117 W N 0.899 122.336 121.300 0.229 0.000 2.387 117 W HA -0.201 4.460 4.660 0.000 0.000 0.272 117 W C 1.900 178.411 176.519 -0.014 0.000 1.224 117 W CA 0.976 58.309 57.345 -0.021 0.000 1.210 117 W CB -0.663 28.570 29.460 -0.379 0.000 1.125 117 W HN 0.162 nan 8.180 nan 0.000 0.572 118 H N 1.048 120.101 119.070 -0.028 0.000 2.431 118 H HA -0.229 4.328 4.556 0.000 0.000 0.297 118 H C 2.065 177.263 175.328 -0.218 0.000 1.115 118 H CA 2.401 58.411 56.048 -0.063 0.000 1.277 118 H CB -0.415 29.450 29.762 0.172 0.000 1.372 118 H HN 0.227 nan 8.280 nan 0.000 0.516 119 I N 0.277 120.672 120.570 -0.291 0.000 2.151 119 I HA -0.314 3.856 4.170 0.000 0.000 0.243 119 I C 2.350 178.182 176.117 -0.475 0.000 1.080 119 I CA 0.754 61.774 61.300 -0.467 0.000 1.339 119 I CB -0.177 37.341 38.000 -0.804 0.000 1.039 119 I HN 0.233 nan 8.210 nan 0.000 0.409 120 L N -0.040 120.772 121.223 -0.685 0.000 2.156 120 L HA -0.140 4.201 4.340 0.000 0.000 0.208 120 L C 2.467 178.944 176.870 -0.656 0.000 1.095 120 L CA 1.639 56.011 54.840 -0.780 0.000 0.770 120 L CB -1.328 39.837 42.059 -1.490 0.000 0.914 120 L HN 0.391 nan 8.230 nan 0.000 0.439 121 Q N -0.563 118.825 119.800 -0.685 0.000 2.224 121 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 121 Q C 1.502 177.308 176.000 -0.323 0.000 0.970 121 Q CA 1.809 57.356 55.803 -0.426 0.000 0.865 121 Q CB -0.010 28.511 28.738 -0.362 0.000 0.922 121 Q HN 0.603 nan 8.270 nan 0.000 0.445 122 T N -4.562 109.785 114.554 -0.345 0.000 3.085 122 T HA 0.362 4.712 4.350 0.000 0.000 0.264 122 T C 1.186 175.830 174.700 -0.094 0.000 1.019 122 T CA 0.189 62.166 62.100 -0.205 0.000 0.910 122 T CB 0.802 69.550 68.868 -0.199 0.000 1.059 122 T HN 0.341 nan 8.240 nan 0.000 0.542 123 G N 1.177 109.917 108.800 -0.100 0.000 2.187 123 G HA2 0.037 3.997 3.960 0.000 0.000 0.261 123 G HA3 0.037 3.997 3.960 0.000 0.000 0.261 123 G C 1.137 176.110 174.900 0.121 0.000 1.000 123 G CA 0.441 45.547 45.100 0.009 0.000 0.718 123 G HN 1.840 nan 8.290 nan 0.000 0.519 124 G N -0.386 108.458 108.800 0.072 0.000 2.157 124 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 124 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 124 G C 1.168 176.167 174.900 0.164 0.000 0.979 124 G CA 1.402 46.587 45.100 0.142 0.000 0.650 124 G HN 1.784 nan 8.290 nan 0.000 0.529 125 K N 0.162 120.635 120.400 0.122 0.000 2.211 125 K HA 0.070 4.390 4.320 0.000 0.000 0.203 125 K C 1.535 178.214 176.600 0.132 0.000 1.050 125 K CA 1.491 57.848 56.287 0.118 0.000 0.945 125 K CB -0.065 32.480 32.500 0.074 0.000 0.732 125 K HN 0.399 nan 8.250 nan 0.000 0.451 126 E N 0.966 121.263 120.200 0.161 0.000 2.465 126 E HA 0.132 4.482 4.350 0.000 0.000 0.191 126 E C -0.180 176.513 176.600 0.154 0.000 1.053 126 E CA -0.245 56.241 56.400 0.142 0.000 0.869 126 E CB 0.109 29.902 29.700 0.155 0.000 0.977 126 E HN 0.338 nan 8.360 nan 0.000 0.483 127 I N 1.968 122.669 120.570 0.217 0.000 2.587 127 I HA -0.069 4.101 4.170 0.000 0.000 0.284 127 I C 1.217 177.385 176.117 0.085 0.000 1.134 127 I CA 0.622 62.035 61.300 0.187 0.000 1.410 127 I CB 0.601 38.711 38.000 0.183 0.000 1.392 127 I HN -0.070 nan 8.210 nan 0.000 0.545 128 K N 3.586 123.933 120.400 -0.087 0.000 2.370 128 K HA 0.140 4.460 4.320 0.000 0.000 0.194 128 K C 0.254 176.476 176.600 -0.631 0.000 1.070 128 K CA 0.162 56.325 56.287 -0.207 0.000 0.998 128 K CB 0.478 32.905 32.500 -0.121 0.000 0.911 128 K HN 0.766 nan 8.250 nan 0.000 0.533 129 S N -0.613 114.740 115.700 -0.577 0.000 2.611 129 S HA 0.794 5.264 4.470 0.000 0.000 0.268 129 S C -1.716 172.725 174.600 -0.266 0.000 1.156 129 S CA -0.801 57.057 58.200 -0.571 0.000 0.817 129 S CB 2.033 65.071 63.200 -0.269 0.000 1.122 129 S HN 0.042 nan 8.310 nan 0.000 0.466 130 A N 0.834 123.572 122.820 -0.137 0.000 2.589 130 A HA 0.694 5.014 4.320 0.000 0.000 0.296 130 A C -0.900 176.647 177.584 -0.062 0.000 1.062 130 A CA -0.871 51.124 52.037 -0.069 0.000 0.686 130 A CB 0.779 19.776 19.000 -0.005 0.000 1.282 130 A HN 0.957 nan 8.150 nan 0.000 0.404 131 I N 3.118 123.635 120.570 -0.089 0.000 2.668 131 I HA 0.154 4.324 4.170 0.000 0.000 0.285 131 I C -1.677 174.338 176.117 -0.169 0.000 1.168 131 I CA -1.019 60.218 61.300 -0.105 0.000 1.424 131 I CB 0.693 38.623 38.000 -0.115 0.000 1.377 131 I HN 0.420 nan 8.210 nan 0.000 0.560 132 P HA 0.076 nan 4.420 nan 0.000 0.267 132 P C -0.857 175.964 177.300 -0.798 0.000 1.200 132 P CA -0.037 62.881 63.100 -0.303 0.000 0.772 132 P CB 0.707 32.364 31.700 -0.073 0.000 0.855 133 M N 0.384 119.550 119.600 -0.722 0.000 2.531 133 M HA 0.841 5.322 4.480 0.000 0.000 0.286 133 M C -0.774 175.143 176.300 -0.638 0.000 1.232 133 M CA -0.603 54.208 55.300 -0.816 0.000 0.877 133 M CB 2.398 34.744 32.600 -0.423 0.000 1.726 133 M HN 0.322 nan 8.290 nan 0.000 0.463 134 G N 0.394 108.826 108.800 -0.613 0.000 3.042 134 G HA2 0.861 4.822 3.960 0.000 0.000 0.278 134 G HA3 0.861 4.822 3.960 0.000 0.000 0.278 134 G C -1.291 173.325 174.900 -0.473 0.000 1.371 134 G CA -0.673 43.814 45.100 -1.020 0.000 1.009 134 G HN 1.393 nan 8.290 nan 0.000 0.523 135 C N -2.132 116.962 119.300 -0.343 0.000 3.241 135 C HA 0.831 5.291 4.460 0.000 0.000 0.312 135 C C -0.853 174.228 174.990 0.151 0.000 1.350 135 C CA -0.965 58.040 59.018 -0.021 0.000 1.415 135 C CB 1.142 28.870 27.740 -0.021 0.000 1.770 135 C HN 0.654 nan 8.230 nan 0.000 0.466 136 V N 2.195 122.206 119.914 0.161 0.000 2.349 136 V HA 0.472 4.592 4.120 0.000 0.000 0.284 136 V C -0.374 175.817 176.094 0.161 0.000 1.014 136 V CA -0.128 62.291 62.300 0.198 0.000 0.826 136 V CB 1.062 33.008 31.823 0.204 0.000 1.009 136 V HN 0.843 nan 8.190 nan 0.000 0.431 137 L N 5.256 126.577 121.223 0.163 0.000 2.290 137 L HA 0.502 4.842 4.340 0.000 0.000 0.284 137 L C 1.297 178.261 176.870 0.156 0.000 1.078 137 L CA 0.864 55.785 54.840 0.135 0.000 0.815 137 L CB 1.708 43.840 42.059 0.123 0.000 1.162 137 L HN 0.812 nan 8.230 nan 0.000 0.435 138 T N 2.266 116.894 114.554 0.124 0.000 3.023 138 T HA 0.270 4.620 4.350 0.000 0.000 0.253 138 T C 0.226 174.989 174.700 0.105 0.000 1.038 138 T CA -0.039 62.133 62.100 0.121 0.000 0.962 138 T CB -0.106 68.799 68.868 0.062 0.000 1.018 138 T HN 0.389 nan 8.240 nan 0.000 0.521 139 L N 2.512 123.795 121.223 0.100 0.000 2.491 139 L HA 0.488 4.828 4.340 0.000 0.000 0.267 139 L C -2.938 173.995 176.870 0.104 0.000 0.971 139 L CA -2.388 52.509 54.840 0.096 0.000 0.857 139 L CB 2.498 44.608 42.059 0.085 0.000 1.226 139 L HN -0.115 nan 8.230 nan 0.000 0.408 140 P HA 0.377 nan 4.420 nan 0.000 0.287 140 P C -0.545 176.827 177.300 0.120 0.000 1.307 140 P CA -0.107 63.067 63.100 0.123 0.000 0.777 140 P CB 1.984 33.764 31.700 0.134 0.000 0.883 141 A N 3.366 126.264 122.820 0.130 0.000 1.429 141 A HA 0.059 4.379 4.320 0.000 0.000 0.212 141 A C 1.506 179.203 177.584 0.189 0.000 1.863 141 A CA 0.755 52.870 52.037 0.130 0.000 1.494 141 A CB -0.703 18.368 19.000 0.117 0.000 1.413 141 A HN 0.419 nan 8.150 nan 0.000 0.338 142 T N -3.115 111.572 114.554 0.222 0.000 3.057 142 T HA 0.402 4.752 4.350 0.000 0.000 0.254 142 T C 1.676 176.542 174.700 0.277 0.000 1.094 142 T CA 1.385 63.694 62.100 0.348 0.000 1.088 142 T CB 0.234 69.227 68.868 0.207 0.000 0.934 142 T HN 2.109 nan 8.240 nan 0.000 0.497 143 G N 1.022 109.924 108.800 0.170 0.000 2.166 143 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 143 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 143 G C 1.033 175.946 174.900 0.023 0.000 0.986 143 G CA 0.921 46.070 45.100 0.082 0.000 0.683 143 G HN 0.711 nan 8.290 nan 0.000 0.527 144 S N 0.496 116.211 115.700 0.025 0.000 2.442 144 S HA -0.117 4.354 4.470 0.000 0.000 0.236 144 S C 2.374 176.954 174.600 -0.033 0.000 1.007 144 S CA 1.658 59.840 58.200 -0.031 0.000 0.965 144 S CB -0.253 62.930 63.200 -0.028 0.000 0.773 144 S HN 0.805 nan 8.310 nan 0.000 0.504 145 E N 1.183 121.389 120.200 0.010 0.000 2.171 145 E HA -0.135 4.215 4.350 0.000 0.000 0.197 145 E C 0.989 177.591 176.600 0.003 0.000 0.997 145 E CA 1.553 57.965 56.400 0.021 0.000 0.810 145 E CB -0.529 29.218 29.700 0.079 0.000 0.738 145 E HN 0.638 nan 8.360 nan 0.000 0.467 146 S N 0.381 116.076 115.700 -0.008 0.000 2.794 146 S HA 0.258 4.728 4.470 0.000 0.000 0.244 146 S C -0.359 174.206 174.600 -0.058 0.000 1.045 146 S CA -0.613 57.573 58.200 -0.024 0.000 1.114 146 S CB -0.466 62.739 63.200 0.009 0.000 1.085 146 S HN 0.353 nan 8.310 nan 0.000 0.488 147 N N 0.257 118.904 118.700 -0.088 0.000 2.831 147 N HA 0.739 5.479 4.740 0.000 0.000 0.276 147 N C -0.166 175.223 175.510 -0.202 0.000 1.416 147 N CA -0.670 52.309 53.050 -0.118 0.000 0.799 147 N CB 0.878 39.300 38.487 -0.108 0.000 1.554 147 N HN 0.073 nan 8.380 nan 0.000 0.541 148 A N -1.257 121.380 122.820 -0.305 0.000 2.500 148 A HA 0.574 4.894 4.320 0.000 0.000 0.267 148 A C 0.571 177.658 177.584 -0.829 0.000 1.290 148 A CA 0.105 51.794 52.037 -0.579 0.000 0.928 148 A CB -0.979 17.584 19.000 -0.728 0.000 1.066 148 A HN 0.808 nan 8.150 nan 0.000 0.516 149 G N -1.411 107.073 108.800 -0.527 0.000 2.471 149 G HA2 0.707 4.667 3.960 0.000 0.000 0.332 149 G HA3 0.707 4.667 3.960 0.000 0.000 0.332 149 G C -0.558 174.026 174.900 -0.526 0.000 1.176 149 G CA -0.087 44.712 45.100 -0.502 0.000 0.949 149 G HN 1.100 nan 8.290 nan 0.000 0.488 150 A N -0.725 121.719 122.820 -0.626 0.000 2.605 150 A HA 0.652 4.972 4.320 0.000 0.000 0.294 150 A C -1.552 175.844 177.584 -0.313 0.000 1.062 150 A CA -0.434 51.321 52.037 -0.470 0.000 0.682 150 A CB 1.659 20.332 19.000 -0.544 0.000 1.278 150 A HN 1.331 nan 8.150 nan 0.000 0.410 151 V N 3.179 122.989 119.914 -0.172 0.000 2.443 151 V HA 0.511 4.631 4.120 0.000 0.000 0.293 151 V C -0.771 175.262 176.094 -0.102 0.000 1.021 151 V CA -0.429 61.775 62.300 -0.161 0.000 0.848 151 V CB 1.186 32.860 31.823 -0.249 0.000 0.998 151 V HN 0.685 nan 8.190 nan 0.000 0.424 152 I N 3.013 123.551 120.570 -0.054 0.000 2.530 152 I HA 0.579 4.749 4.170 0.000 0.000 0.297 152 I C 0.236 176.391 176.117 0.063 0.000 1.011 152 I CA -0.308 60.980 61.300 -0.020 0.000 1.107 152 I CB 2.196 40.148 38.000 -0.081 0.000 1.285 152 I HN 0.504 nan 8.210 nan 0.000 0.436 153 S N 4.790 120.524 115.700 0.057 0.000 2.472 153 S HA 0.507 4.977 4.470 0.000 0.000 0.303 153 S C 0.005 174.587 174.600 -0.030 0.000 1.099 153 S CA -0.738 57.493 58.200 0.053 0.000 1.077 153 S CB 1.912 65.103 63.200 -0.015 0.000 1.031 153 S HN 0.475 nan 8.310 nan 0.000 0.487 154 R N 2.332 122.672 120.500 -0.266 0.000 2.233 154 R HA 0.241 4.581 4.340 0.000 0.000 0.334 154 R C 0.751 176.885 176.300 -0.277 0.000 1.037 154 R CA -0.453 55.327 56.100 -0.533 0.000 0.920 154 R CB 0.126 29.622 30.300 -1.340 0.000 1.137 154 R HN 0.531 nan 8.270 nan 0.000 0.492 155 K N 1.470 121.780 120.400 -0.150 0.000 2.211 155 K HA -0.068 4.252 4.320 0.000 0.000 0.203 155 K C 1.198 177.738 176.600 -0.100 0.000 1.050 155 K CA 1.302 57.532 56.287 -0.095 0.000 0.945 155 K CB 0.266 32.733 32.500 -0.055 0.000 0.732 155 K HN 0.525 nan 8.250 nan 0.000 0.451 156 T N 1.102 115.583 114.554 -0.122 0.000 2.788 156 T HA -0.103 4.247 4.350 0.000 0.000 0.268 156 T C 1.899 176.531 174.700 -0.114 0.000 1.044 156 T CA 2.015 64.052 62.100 -0.105 0.000 1.139 156 T CB -0.174 68.631 68.868 -0.105 0.000 0.867 156 T HN 0.477 nan 8.240 nan 0.000 0.454 157 T N -1.786 112.673 114.554 -0.158 0.000 3.054 157 T HA 0.468 4.818 4.350 0.000 0.000 0.255 157 T C 1.415 176.065 174.700 -0.084 0.000 1.035 157 T CA 0.405 62.429 62.100 -0.127 0.000 0.941 157 T CB 0.241 69.009 68.868 -0.167 0.000 1.026 157 T HN 0.497 nan 8.240 nan 0.000 0.533 158 G N 1.877 110.627 108.800 -0.083 0.000 2.256 158 G HA2 -0.157 3.804 3.960 0.000 0.000 0.272 158 G HA3 -0.157 3.804 3.960 0.000 0.000 0.272 158 G C -0.730 174.190 174.900 0.034 0.000 1.076 158 G CA -0.135 44.942 45.100 -0.039 0.000 0.882 158 G HN 0.591 nan 8.290 nan 0.000 0.497 159 D N -0.129 120.289 120.400 0.029 0.000 2.256 159 D HA 0.530 5.170 4.640 0.000 0.000 0.246 159 D C 0.124 176.480 176.300 0.094 0.000 1.042 159 D CA -0.209 53.880 54.000 0.148 0.000 0.841 159 D CB 1.820 42.724 40.800 0.174 0.000 1.223 159 D HN 0.329 nan 8.370 nan 0.000 0.470 160 K N 2.257 122.699 120.400 0.070 0.000 2.579 160 K HA 0.317 4.637 4.320 0.000 0.000 0.250 160 K C -1.114 175.405 176.600 -0.134 0.000 0.952 160 K CA -0.443 55.825 56.287 -0.033 0.000 0.857 160 K CB 1.193 33.650 32.500 -0.072 0.000 1.123 160 K HN 0.338 nan 8.250 nan 0.000 0.433 161 Q N 1.602 121.315 119.800 -0.144 0.000 2.456 161 Q HA 0.650 4.990 4.340 0.000 0.000 0.283 161 Q C -1.407 174.499 176.000 -0.157 0.000 1.084 161 Q CA -1.209 54.487 55.803 -0.179 0.000 0.801 161 Q CB 2.383 30.963 28.738 -0.265 0.000 1.434 161 Q HN 0.680 nan 8.270 nan 0.000 0.419 162 A N 1.108 123.873 122.820 -0.091 0.000 2.320 162 A HA 0.882 5.202 4.320 0.000 0.000 0.334 162 A C -1.099 176.501 177.584 0.026 0.000 1.147 162 A CA -0.399 51.601 52.037 -0.061 0.000 0.820 162 A CB 0.472 19.443 19.000 -0.049 0.000 1.218 162 A HN 0.611 nan 8.150 nan 0.000 0.482 163 F N -0.010 119.868 119.950 -0.120 0.000 2.629 163 F HA 0.789 5.316 4.527 0.000 0.000 0.316 163 F C -0.718 175.066 175.800 -0.028 0.000 1.081 163 F CA -0.784 57.166 58.000 -0.083 0.000 0.954 163 F CB 1.573 40.514 39.000 -0.099 0.000 1.337 163 F HN 0.704 nan 8.300 nan 0.000 0.474 164 H N 0.975 120.028 119.070 -0.030 0.000 2.806 164 H HA 0.652 5.208 4.556 0.000 0.000 0.367 164 H C -1.829 173.540 175.328 0.069 0.000 1.136 164 H CA -0.433 55.538 56.048 -0.129 0.000 1.178 164 H CB 2.138 31.822 29.762 -0.130 0.000 1.718 164 H HN 0.908 nan 8.280 nan 0.000 0.540 165 S N 2.463 118.069 115.700 -0.157 0.000 2.582 165 S HA 0.408 4.878 4.470 0.000 0.000 0.287 165 S C 0.526 175.053 174.600 -0.122 0.000 1.146 165 S CA 0.118 58.361 58.200 0.071 0.000 0.941 165 S CB 0.776 64.124 63.200 0.246 0.000 1.115 165 S HN 0.830 nan 8.310 nan 0.000 0.458 166 A N 3.396 126.165 122.820 -0.086 0.000 2.024 166 A HA -0.106 4.214 4.320 0.000 0.000 0.220 166 A C 1.581 179.057 177.584 -0.180 0.000 1.164 166 A CA 1.631 53.577 52.037 -0.151 0.000 0.643 166 A CB -0.911 18.006 19.000 -0.139 0.000 0.806 166 A HN 0.942 nan 8.150 nan 0.000 0.451 167 H N -0.725 118.350 119.070 0.009 0.000 2.521 167 H HA -0.020 4.537 4.556 0.000 0.000 0.286 167 H C 1.803 177.112 175.328 -0.031 0.000 1.034 167 H CA 1.717 57.767 56.048 0.003 0.000 1.278 167 H CB -0.176 29.599 29.762 0.022 0.000 1.386 167 H HN 0.534 nan 8.280 nan 0.000 0.567 168 V N -0.849 119.087 119.914 0.037 0.000 3.483 168 V HA 0.145 4.265 4.120 0.000 0.000 0.301 168 V C 0.709 176.732 176.094 -0.117 0.000 1.389 168 V CA -0.350 61.932 62.300 -0.030 0.000 1.101 168 V CB -0.153 31.680 31.823 0.016 0.000 0.971 168 V HN -0.008 nan 8.190 nan 0.000 0.434 169 Q N 2.645 122.368 119.800 -0.129 0.000 2.255 169 Q HA 0.283 4.623 4.340 0.000 0.000 0.280 169 Q C -2.473 173.456 176.000 -0.117 0.000 1.068 169 Q CA -1.099 54.620 55.803 -0.139 0.000 0.911 169 Q CB 0.640 29.297 28.738 -0.135 0.000 1.157 169 Q HN 0.360 nan 8.270 nan 0.000 0.380 170 P HA -0.102 nan 4.420 nan 0.000 0.266 170 P C 0.077 177.317 177.300 -0.099 0.000 1.195 170 P CA -0.094 62.911 63.100 -0.158 0.000 0.768 170 P CB 0.805 32.406 31.700 -0.165 0.000 0.838 171 V N 2.707 122.567 119.914 -0.090 0.000 2.358 171 V HA -0.099 4.021 4.120 0.000 0.000 0.246 171 V C 0.905 177.113 176.094 0.191 0.000 1.047 171 V CA 1.772 64.124 62.300 0.086 0.000 1.035 171 V CB -1.156 30.821 31.823 0.256 0.000 0.658 171 V HN 0.616 nan 8.190 nan 0.000 0.452 172 F N -2.077 117.947 119.950 0.122 0.000 2.662 172 F HA 0.874 5.402 4.527 0.000 0.000 0.312 172 F C -0.741 175.127 175.800 0.114 0.000 1.113 172 F CA -1.377 56.692 58.000 0.116 0.000 0.951 172 F CB 1.393 40.468 39.000 0.126 0.000 1.344 172 F HN -0.158 nan 8.300 nan 0.000 0.462 173 A N 1.555 124.599 122.820 0.374 0.000 2.381 173 A HA 0.707 5.027 4.320 0.000 0.000 0.299 173 A C -1.784 176.000 177.584 0.332 0.000 1.049 173 A CA -0.845 51.361 52.037 0.281 0.000 0.715 173 A CB 1.400 20.505 19.000 0.174 0.000 1.222 173 A HN 0.835 nan 8.150 nan 0.000 0.428 174 V N 3.135 123.237 119.914 0.313 0.000 2.385 174 V HA 0.327 4.447 4.120 0.000 0.000 0.269 174 V C -0.706 175.455 176.094 0.111 0.000 1.043 174 V CA -0.140 62.278 62.300 0.196 0.000 0.906 174 V CB 0.774 32.718 31.823 0.202 0.000 0.995 174 V HN 0.648 nan 8.190 nan 0.000 0.467 175 L N 4.952 126.180 121.223 0.007 0.000 2.356 175 L HA 0.490 4.830 4.340 0.000 0.000 0.264 175 L C -0.281 176.288 176.870 -0.503 0.000 1.029 175 L CA 0.044 54.806 54.840 -0.129 0.000 0.897 175 L CB 1.165 43.250 42.059 0.043 0.000 1.256 175 L HN 0.560 nan 8.230 nan 0.000 0.444 176 D N 4.324 124.451 120.400 -0.454 0.000 2.441 176 D HA 0.365 5.005 4.640 0.000 0.000 0.231 176 D C -1.856 174.131 176.300 -0.522 0.000 1.073 176 D CA -2.080 51.539 54.000 -0.634 0.000 0.850 176 D CB 2.346 42.551 40.800 -0.992 0.000 1.062 176 D HN 0.115 nan 8.370 nan 0.000 0.524 177 P HA -0.149 nan 4.420 nan 0.000 0.218 177 P C 1.546 178.614 177.300 -0.386 0.000 1.146 177 P CA 0.522 63.421 63.100 -0.335 0.000 0.813 177 P CB 0.456 31.876 31.700 -0.467 0.000 0.778 178 V N -1.533 118.062 119.914 -0.532 0.000 2.490 178 V HA -0.250 3.870 4.120 0.000 0.000 0.250 178 V C 1.991 177.749 176.094 -0.559 0.000 1.061 178 V CA 1.634 63.337 62.300 -0.995 0.000 1.064 178 V CB -1.489 29.997 31.823 -0.562 0.000 0.670 178 V HN 0.077 nan 8.190 nan 0.000 0.461 179 Y N 1.153 121.266 120.300 -0.311 0.000 2.497 179 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 179 Y C 2.779 178.631 175.900 -0.080 0.000 1.137 179 Y CA 1.161 59.168 58.100 -0.154 0.000 1.285 179 Y CB -1.569 36.835 38.460 -0.093 0.000 0.991 179 Y HN 0.529 nan 8.280 nan 0.000 0.556 180 T N -4.113 110.480 114.554 0.066 0.000 3.100 180 T HA -0.081 4.269 4.350 0.000 0.000 0.253 180 T C 1.530 176.375 174.700 0.242 0.000 1.118 180 T CA 0.306 62.485 62.100 0.133 0.000 1.058 180 T CB -0.553 68.385 68.868 0.117 0.000 0.953 180 T HN 0.095 nan 8.240 nan 0.000 0.515 181 Y N 3.260 123.612 120.300 0.087 0.000 2.256 181 Y HA -0.049 4.502 4.550 0.000 0.000 0.288 181 Y C 2.930 178.867 175.900 0.060 0.000 1.155 181 Y CA 1.026 59.170 58.100 0.072 0.000 1.203 181 Y CB -1.370 37.139 38.460 0.081 0.000 0.980 181 Y HN 0.527 nan 8.280 nan 0.000 0.530 182 T N -2.538 112.149 114.554 0.223 0.000 3.129 182 T HA 0.122 4.472 4.350 0.000 0.000 0.251 182 T C 0.688 175.446 174.700 0.097 0.000 1.117 182 T CA -0.127 62.053 62.100 0.133 0.000 1.034 182 T CB -0.631 68.296 68.868 0.098 0.000 0.968 182 T HN 0.007 nan 8.240 nan 0.000 0.526 183 L N 2.625 123.912 121.223 0.107 0.000 2.499 183 L HA 0.238 4.578 4.340 0.000 0.000 0.273 183 L C -2.016 174.893 176.870 0.065 0.000 1.195 183 L CA -1.819 53.070 54.840 0.082 0.000 0.882 183 L CB -0.031 42.081 42.059 0.089 0.000 1.133 183 L HN 0.054 nan 8.230 nan 0.000 0.483 184 P HA 0.034 nan 4.420 nan 0.000 0.266 184 P C -1.927 175.394 177.300 0.036 0.000 1.195 184 P CA -1.105 62.019 63.100 0.039 0.000 0.768 184 P CB 0.076 31.796 31.700 0.033 0.000 0.838 185 P HA -0.191 nan 4.420 nan 0.000 0.217 185 P C 1.498 178.806 177.300 0.013 0.000 1.148 185 P CA 1.426 64.538 63.100 0.021 0.000 0.828 185 P CB 0.086 31.794 31.700 0.013 0.000 0.783 186 R N 0.118 120.626 120.500 0.014 0.000 2.096 186 R HA -0.199 4.141 4.340 0.000 0.000 0.240 186 R C 2.362 178.669 176.300 0.011 0.000 1.139 186 R CA 1.758 57.864 56.100 0.010 0.000 0.952 186 R CB -0.420 29.892 30.300 0.019 0.000 0.854 186 R HN 0.107 nan 8.270 nan 0.000 0.436 187 Q N -0.172 119.642 119.800 0.025 0.000 2.187 187 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 187 Q C 2.279 178.300 176.000 0.036 0.000 0.957 187 Q CA 1.097 56.920 55.803 0.033 0.000 0.857 187 Q CB -0.118 28.647 28.738 0.045 0.000 0.929 187 Q HN 0.268 nan 8.270 nan 0.000 0.453 188 V N 1.532 121.469 119.914 0.039 0.000 2.287 188 V HA -0.275 3.845 4.120 0.000 0.000 0.248 188 V C 2.413 178.522 176.094 0.025 0.000 1.053 188 V CA 1.975 64.303 62.300 0.046 0.000 1.027 188 V CB -1.167 30.685 31.823 0.050 0.000 0.646 188 V HN 0.327 nan 8.190 nan 0.000 0.447 189 A N 0.047 122.864 122.820 -0.004 0.000 1.902 189 A HA -0.275 4.045 4.320 0.000 0.000 0.217 189 A C 2.065 179.606 177.584 -0.070 0.000 1.181 189 A CA 2.265 54.272 52.037 -0.049 0.000 0.623 189 A CB -0.926 18.033 19.000 -0.068 0.000 0.818 189 A HN 0.689 nan 8.150 nan 0.000 0.443 190 N N -0.528 118.143 118.700 -0.049 0.000 2.104 190 N HA -0.138 4.602 4.740 0.000 0.000 0.190 190 N C 1.839 177.324 175.510 -0.042 0.000 1.024 190 N CA 0.957 53.969 53.050 -0.064 0.000 0.853 190 N CB -0.294 38.182 38.487 -0.018 0.000 1.008 190 N HN 0.511 nan 8.380 nan 0.000 0.424 191 G N 0.640 109.446 108.800 0.011 0.000 2.402 191 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 191 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 191 G C 1.599 176.535 174.900 0.060 0.000 1.162 191 G CA 0.491 45.620 45.100 0.048 0.000 0.777 191 G HN 0.113 nan 8.290 nan 0.000 0.539 192 V N 0.549 120.502 119.914 0.065 0.000 2.343 192 V HA -0.169 3.951 4.120 0.000 0.000 0.247 192 V C 3.018 179.203 176.094 0.152 0.000 1.051 192 V CA 1.470 63.852 62.300 0.138 0.000 1.036 192 V CB -0.404 31.502 31.823 0.139 0.000 0.654 192 V HN 0.241 nan 8.190 nan 0.000 0.451 193 V N 0.222 120.117 119.914 -0.032 0.000 2.343 193 V HA -0.273 3.847 4.120 0.000 0.000 0.247 193 V C 2.377 178.409 176.094 -0.102 0.000 1.051 193 V CA 2.363 64.545 62.300 -0.197 0.000 1.036 193 V CB -0.642 30.848 31.823 -0.556 0.000 0.654 193 V HN 0.577 nan 8.190 nan 0.000 0.451 194 D N 0.142 120.471 120.400 -0.118 0.000 2.097 194 D HA -0.127 4.513 4.640 0.000 0.000 0.195 194 D C 2.168 178.314 176.300 -0.256 0.000 0.989 194 D CA 1.606 55.491 54.000 -0.193 0.000 0.827 194 D CB -0.146 40.595 40.800 -0.099 0.000 0.966 194 D HN 0.368 nan 8.370 nan 0.000 0.456 195 A N -0.451 122.356 122.820 -0.021 0.000 1.933 195 A HA -0.131 4.189 4.320 0.000 0.000 0.218 195 A C 2.265 179.961 177.584 0.186 0.000 1.175 195 A CA 1.073 53.170 52.037 0.101 0.000 0.628 195 A CB -1.145 17.946 19.000 0.151 0.000 0.814 195 A HN 0.376 nan 8.150 nan 0.000 0.444 196 F N 0.461 120.485 119.950 0.124 0.000 2.102 196 F HA -0.172 4.355 4.527 0.000 0.000 0.298 196 F C 2.256 178.178 175.800 0.203 0.000 1.105 196 F CA 2.071 60.209 58.000 0.229 0.000 1.239 196 F CB -0.007 39.245 39.000 0.420 0.000 0.991 196 F HN 0.049 nan 8.300 nan 0.000 0.474 197 V N -0.436 119.714 119.914 0.393 0.000 2.453 197 V HA -0.293 3.827 4.120 0.000 0.000 0.247 197 V C 2.116 178.337 176.094 0.211 0.000 1.048 197 V CA 2.204 64.674 62.300 0.284 0.000 1.049 197 V CB -1.068 30.855 31.823 0.167 0.000 0.672 197 V HN 0.424 nan 8.190 nan 0.000 0.457 198 H N 0.047 119.231 119.070 0.190 0.000 2.353 198 H HA -0.183 4.373 4.556 0.000 0.000 0.298 198 H C 2.487 177.785 175.328 -0.050 0.000 1.103 198 H CA 1.709 57.799 56.048 0.070 0.000 1.293 198 H CB -0.055 29.826 29.762 0.198 0.000 1.372 198 H HN 0.399 nan 8.280 nan 0.000 0.501 199 T N 0.511 115.140 114.554 0.126 0.000 2.737 199 T HA -0.150 4.200 4.350 0.000 0.000 0.265 199 T C 2.385 177.107 174.700 0.036 0.000 1.038 199 T CA 1.535 63.650 62.100 0.025 0.000 1.144 199 T CB -0.441 68.384 68.868 -0.072 0.000 0.866 199 T HN 0.377 nan 8.240 nan 0.000 0.434 200 V N 0.682 120.630 119.914 0.057 0.000 2.759 200 V HA -0.021 4.099 4.120 0.000 0.000 0.256 200 V C 2.134 178.235 176.094 0.012 0.000 1.080 200 V CA 1.292 63.680 62.300 0.147 0.000 1.101 200 V CB -0.629 31.384 31.823 0.317 0.000 0.698 200 V HN 0.295 nan 8.190 nan 0.000 0.477 201 E N 0.904 120.989 120.200 -0.192 0.000 2.204 201 E HA -0.195 4.155 4.350 0.000 0.000 0.195 201 E C 2.067 178.359 176.600 -0.512 0.000 0.990 201 E CA 1.608 57.681 56.400 -0.546 0.000 0.821 201 E CB -0.084 28.821 29.700 -1.325 0.000 0.750 201 E HN 0.814 nan 8.360 nan 0.000 0.477 202 Q N -1.501 118.138 119.800 -0.268 0.000 2.247 202 Q HA 0.043 4.383 4.340 0.000 0.000 0.211 202 Q C 0.948 176.966 176.000 0.031 0.000 0.861 202 Q CA 0.072 55.810 55.803 -0.108 0.000 0.949 202 Q CB 0.539 29.266 28.738 -0.018 0.000 1.115 202 Q HN 0.244 nan 8.270 nan 0.000 0.507 203 Y N -1.006 119.233 120.300 -0.102 0.000 2.723 203 Y HA 0.230 4.780 4.550 0.000 0.000 0.272 203 Y C 0.283 176.134 175.900 -0.083 0.000 1.142 203 Y CA -0.021 58.040 58.100 -0.066 0.000 1.217 203 Y CB 0.998 39.434 38.460 -0.040 0.000 1.391 203 Y HN -0.273 nan 8.280 nan 0.000 0.479 204 V N 4.347 124.072 119.914 -0.315 0.000 2.222 204 V HA 0.316 4.436 4.120 0.000 0.000 0.253 204 V C 0.178 176.117 176.094 -0.259 0.000 1.210 204 V CA 0.820 62.858 62.300 -0.436 0.000 1.079 204 V CB -1.109 30.468 31.823 -0.410 0.000 1.265 204 V HN 0.618 nan 8.190 nan 0.000 0.494 205 T N 1.179 115.573 114.554 -0.266 0.000 2.606 205 T HA 0.478 4.828 4.350 0.000 0.000 0.232 205 T C -0.278 174.321 174.700 -0.169 0.000 0.853 205 T CA -1.007 60.986 62.100 -0.178 0.000 1.301 205 T CB 1.080 69.861 68.868 -0.145 0.000 1.633 205 T HN 0.363 nan 8.240 nan 0.000 0.448 206 K N 2.219 122.540 120.400 -0.131 0.000 2.185 206 K HA 0.554 4.874 4.320 0.000 0.000 0.271 206 K C -2.777 173.755 176.600 -0.114 0.000 1.013 206 K CA -1.918 54.302 56.287 -0.112 0.000 0.943 206 K CB 0.065 32.515 32.500 -0.083 0.000 0.998 206 K HN 0.303 nan 8.250 nan 0.000 0.468 207 P HA 0.087 nan 4.420 nan 0.000 0.276 207 P C -0.863 176.393 177.300 -0.074 0.000 1.253 207 P CA -0.307 62.735 63.100 -0.096 0.000 0.766 207 P CB 0.798 32.448 31.700 -0.084 0.000 0.845 208 V N 3.291 123.160 119.914 -0.074 0.000 2.735 208 V HA 0.197 4.317 4.120 0.000 0.000 0.310 208 V C 0.273 176.331 176.094 -0.060 0.000 1.061 208 V CA -0.452 61.806 62.300 -0.070 0.000 0.913 208 V CB 2.226 33.993 31.823 -0.093 0.000 1.005 208 V HN 0.377 nan 8.190 nan 0.000 0.428 209 D N 3.823 124.194 120.400 -0.049 0.000 2.688 209 D HA 0.347 4.987 4.640 0.000 0.000 0.228 209 D C 0.182 176.458 176.300 -0.040 0.000 1.116 209 D CA 0.071 54.052 54.000 -0.033 0.000 1.023 209 D CB 0.257 41.043 40.800 -0.023 0.000 1.100 209 D HN 0.666 nan 8.370 nan 0.000 0.487 210 A N 3.116 125.903 122.820 -0.056 0.000 2.644 210 A HA 0.253 4.573 4.320 0.000 0.000 0.343 210 A C 1.254 178.859 177.584 0.035 0.000 1.324 210 A CA -0.664 51.331 52.037 -0.070 0.000 0.846 210 A CB 0.437 19.224 19.000 -0.355 0.000 1.128 210 A HN 0.295 nan 8.150 nan 0.000 0.484 211 K N 1.325 121.744 120.400 0.032 0.000 2.103 211 K HA -0.050 4.270 4.320 0.000 0.000 0.204 211 K C 1.301 177.885 176.600 -0.027 0.000 1.052 211 K CA 1.008 57.305 56.287 0.016 0.000 0.945 211 K CB -0.054 32.448 32.500 0.004 0.000 0.722 211 K HN 0.645 nan 8.250 nan 0.000 0.443 212 I N 0.936 121.453 120.570 -0.088 0.000 2.252 212 I HA -0.204 3.967 4.170 0.000 0.000 0.245 212 I C 2.004 177.828 176.117 -0.489 0.000 1.102 212 I CA 1.712 62.772 61.300 -0.401 0.000 1.385 212 I CB -1.290 36.381 38.000 -0.548 0.000 1.064 212 I HN 0.194 nan 8.210 nan 0.000 0.414 213 H N 0.932 119.815 119.070 -0.312 0.000 2.319 213 H HA -0.157 4.399 4.556 0.000 0.000 0.299 213 H C 1.949 177.227 175.328 -0.084 0.000 1.092 213 H CA 1.741 57.677 56.048 -0.186 0.000 1.302 213 H CB -0.372 29.330 29.762 -0.099 0.000 1.373 213 H HN 0.270 nan 8.280 nan 0.000 0.497 214 D N 0.050 120.516 120.400 0.110 0.000 2.097 214 D HA -0.102 4.539 4.640 0.000 0.000 0.195 214 D C 2.273 178.542 176.300 -0.052 0.000 0.989 214 D CA 0.798 54.857 54.000 0.098 0.000 0.827 214 D CB 0.016 40.925 40.800 0.182 0.000 0.966 214 D HN 0.160 nan 8.370 nan 0.000 0.456 215 R N -0.029 120.472 120.500 0.002 0.000 2.096 215 R HA -0.077 4.263 4.340 0.000 0.000 0.235 215 R C 2.300 178.688 176.300 0.146 0.000 1.127 215 R CA 0.530 56.660 56.100 0.050 0.000 0.968 215 R CB -0.847 29.510 30.300 0.095 0.000 0.861 215 R HN 0.265 nan 8.270 nan 0.000 0.440 216 F N 0.803 120.674 119.950 -0.132 0.000 2.113 216 F HA -0.049 4.478 4.527 0.000 0.000 0.297 216 F C 2.573 178.249 175.800 -0.206 0.000 1.103 216 F CA 0.581 58.490 58.000 -0.152 0.000 1.248 216 F CB -1.326 37.584 39.000 -0.150 0.000 0.999 216 F HN 0.037 nan 8.300 nan 0.000 0.475 217 A N 0.109 122.888 122.820 -0.068 0.000 1.865 217 A HA -0.232 4.088 4.320 0.000 0.000 0.217 217 A C 2.142 179.474 177.584 -0.420 0.000 1.191 217 A CA 1.928 53.792 52.037 -0.288 0.000 0.623 217 A CB -1.005 17.711 19.000 -0.474 0.000 0.826 217 A HN 0.422 nan 8.150 nan 0.000 0.444 218 E N -0.733 119.161 120.200 -0.511 0.000 2.118 218 E HA -0.138 4.212 4.350 0.000 0.000 0.195 218 E C 2.056 178.511 176.600 -0.240 0.000 0.992 218 E CA 0.905 57.076 56.400 -0.381 0.000 0.804 218 E CB -0.387 29.152 29.700 -0.268 0.000 0.741 218 E HN 0.633 nan 8.360 nan 0.000 0.458 219 G N 0.915 109.612 108.800 -0.171 0.000 2.402 219 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 219 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 219 G C 1.582 176.394 174.900 -0.147 0.000 1.162 219 G CA 0.515 45.532 45.100 -0.139 0.000 0.777 219 G HN 0.120 nan 8.290 nan 0.000 0.539 220 I N 0.348 120.824 120.570 -0.158 0.000 2.179 220 I HA -0.130 4.040 4.170 0.000 0.000 0.242 220 I C 2.714 178.754 176.117 -0.128 0.000 1.088 220 I CA 0.703 61.926 61.300 -0.129 0.000 1.357 220 I CB -0.200 37.725 38.000 -0.125 0.000 1.051 220 I HN 0.122 nan 8.210 nan 0.000 0.409 221 L N 0.028 121.120 121.223 -0.219 0.000 2.017 221 L HA -0.233 4.107 4.340 0.000 0.000 0.208 221 L C 2.548 179.287 176.870 -0.217 0.000 1.073 221 L CA 1.385 56.053 54.840 -0.286 0.000 0.745 221 L CB -0.571 41.246 42.059 -0.403 0.000 0.894 221 L HN 0.251 nan 8.230 nan 0.000 0.432 222 L N -0.829 120.249 121.223 -0.243 0.000 2.046 222 L HA -0.216 4.124 4.340 0.000 0.000 0.208 222 L C 2.619 179.396 176.870 -0.155 0.000 1.077 222 L CA 1.538 56.230 54.840 -0.248 0.000 0.747 222 L CB -0.726 41.207 42.059 -0.210 0.000 0.896 222 L HN 0.268 nan 8.230 nan 0.000 0.432 223 T N -0.091 114.407 114.554 -0.094 0.000 2.821 223 T HA -0.116 4.234 4.350 0.000 0.000 0.267 223 T C 1.932 176.649 174.700 0.029 0.000 1.046 223 T CA 1.077 63.159 62.100 -0.030 0.000 1.139 223 T CB -0.154 68.703 68.868 -0.018 0.000 0.871 223 T HN 0.184 nan 8.240 nan 0.000 0.454 224 L N 0.189 121.453 121.223 0.067 0.000 2.093 224 L HA 0.021 4.362 4.340 0.000 0.000 0.208 224 L C 2.359 179.365 176.870 0.228 0.000 1.085 224 L CA 1.055 56.021 54.840 0.211 0.000 0.755 224 L CB -0.512 41.763 42.059 0.359 0.000 0.904 224 L HN 0.260 nan 8.230 nan 0.000 0.435 225 I N -0.287 120.262 120.570 -0.036 0.000 2.315 225 I HA -0.278 3.892 4.170 0.000 0.000 0.248 225 I C 2.584 178.699 176.117 -0.004 0.000 1.117 225 I CA 1.299 62.432 61.300 -0.279 0.000 1.404 225 I CB -0.147 37.472 38.000 -0.636 0.000 1.071 225 I HN 0.313 nan 8.210 nan 0.000 0.419 226 E N 0.934 121.126 120.200 -0.013 0.000 2.028 226 E HA -0.219 4.132 4.350 0.000 0.000 0.190 226 E C 1.362 178.011 176.600 0.081 0.000 0.984 226 E CA 1.517 57.931 56.400 0.023 0.000 0.800 226 E CB 0.193 29.888 29.700 -0.010 0.000 0.758 226 E HN 0.322 nan 8.360 nan 0.000 0.448 227 D N -0.821 119.636 120.400 0.094 0.000 2.355 227 D HA 0.087 4.727 4.640 0.000 0.000 0.206 227 D C 1.546 177.928 176.300 0.137 0.000 1.010 227 D CA 0.744 54.805 54.000 0.102 0.000 0.875 227 D CB -0.076 40.774 40.800 0.083 0.000 0.966 227 D HN 0.307 nan 8.370 nan 0.000 0.512 228 G N 2.108 111.029 108.800 0.202 0.000 2.514 228 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 228 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 228 G C -0.688 174.311 174.900 0.164 0.000 1.198 228 G CA 0.676 45.910 45.100 0.223 0.000 0.780 228 G HN 0.284 nan 8.290 nan 0.000 0.565 229 P HA -0.008 nan 4.420 nan 0.000 0.218 229 P C 1.731 179.086 177.300 0.091 0.000 1.148 229 P CA 1.246 64.424 63.100 0.130 0.000 0.822 229 P CB 0.009 31.814 31.700 0.175 0.000 0.784 230 K N -0.521 119.934 120.400 0.093 0.000 2.148 230 K HA -0.007 4.313 4.320 0.000 0.000 0.204 230 K C 2.050 178.682 176.600 0.052 0.000 1.050 230 K CA 1.238 57.564 56.287 0.065 0.000 0.942 230 K CB -0.490 32.047 32.500 0.062 0.000 0.724 230 K HN 0.053 nan 8.250 nan 0.000 0.446 231 A N 1.137 123.996 122.820 0.065 0.000 2.067 231 A HA -0.082 4.238 4.320 0.000 0.000 0.219 231 A C 1.988 179.597 177.584 0.042 0.000 1.158 231 A CA 1.057 53.128 52.037 0.057 0.000 0.661 231 A CB -0.369 18.678 19.000 0.079 0.000 0.801 231 A HN 0.141 nan 8.150 nan 0.000 0.452 232 L N -1.177 120.070 121.223 0.040 0.000 2.127 232 L HA -0.062 4.278 4.340 0.000 0.000 0.203 232 L C 2.388 179.269 176.870 0.018 0.000 1.080 232 L CA 1.197 56.053 54.840 0.027 0.000 0.768 232 L CB -0.317 41.755 42.059 0.022 0.000 0.924 232 L HN 0.265 nan 8.230 nan 0.000 0.444 233 K N 0.239 120.652 120.400 0.022 0.000 2.228 233 K HA 0.004 4.324 4.320 0.000 0.000 0.202 233 K C 0.104 176.705 176.600 0.003 0.000 1.051 233 K CA 0.776 57.072 56.287 0.015 0.000 0.960 233 K CB 0.228 32.742 32.500 0.023 0.000 0.743 233 K HN 0.300 nan 8.250 nan 0.000 0.458 234 E N 0.521 120.720 120.200 -0.002 0.000 3.374 234 E HA 0.092 4.442 4.350 0.000 0.000 0.223 234 E C -2.267 174.298 176.600 -0.057 0.000 1.210 234 E CA -1.386 54.999 56.400 -0.025 0.000 0.987 234 E CB 1.302 30.995 29.700 -0.012 0.000 1.322 234 E HN -0.003 nan 8.360 nan 0.000 0.404 235 P HA -0.146 nan 4.420 nan 0.000 0.222 235 P C 0.385 177.504 177.300 -0.302 0.000 1.147 235 P CA 1.096 64.140 63.100 -0.093 0.000 0.790 235 P CB 0.333 32.004 31.700 -0.048 0.000 0.780 236 E N -0.906 119.031 120.200 -0.438 0.000 2.496 236 E HA 0.062 4.412 4.350 0.000 0.000 0.200 236 E C 0.293 176.587 176.600 -0.510 0.000 1.016 236 E CA -0.329 55.498 56.400 -0.956 0.000 0.962 236 E CB -0.238 29.063 29.700 -0.664 0.000 1.071 236 E HN 0.080 nan 8.360 nan 0.000 0.457 237 N N 1.186 119.754 118.700 -0.221 0.000 2.402 237 N HA -0.066 4.674 4.740 0.000 0.000 0.259 237 N C 0.372 175.939 175.510 0.095 0.000 1.167 237 N CA 0.114 53.148 53.050 -0.026 0.000 0.949 237 N CB 0.301 38.788 38.487 -0.000 0.000 1.212 237 N HN 0.156 nan 8.380 nan 0.000 0.493 238 Y N 4.243 124.603 120.300 0.099 0.000 2.165 238 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 238 Y C 1.264 177.258 175.900 0.157 0.000 1.155 238 Y CA 1.909 60.138 58.100 0.215 0.000 1.164 238 Y CB 0.224 38.795 38.460 0.185 0.000 0.978 238 Y HN 0.519 nan 8.280 nan 0.000 0.513 239 D N -0.714 119.779 120.400 0.155 0.000 2.117 239 D HA -0.167 4.473 4.640 0.000 0.000 0.198 239 D C 2.424 178.733 176.300 0.015 0.000 0.982 239 D CA 1.581 55.623 54.000 0.069 0.000 0.828 239 D CB -0.503 40.365 40.800 0.115 0.000 0.967 239 D HN 0.324 nan 8.370 nan 0.000 0.464 240 V N 1.559 121.496 119.914 0.039 0.000 2.295 240 V HA -0.202 3.918 4.120 0.000 0.000 0.246 240 V C 2.434 178.556 176.094 0.046 0.000 1.049 240 V CA 1.418 63.745 62.300 0.045 0.000 1.024 240 V CB -0.254 31.598 31.823 0.048 0.000 0.648 240 V HN 0.086 nan 8.190 nan 0.000 0.447 241 R N 0.408 120.930 120.500 0.037 0.000 2.115 241 R HA 0.044 4.384 4.340 0.000 0.000 0.230 241 R C 2.294 178.599 176.300 0.008 0.000 1.111 241 R CA 1.394 57.530 56.100 0.060 0.000 0.976 241 R CB -1.285 29.116 30.300 0.169 0.000 0.870 241 R HN 0.534 nan 8.270 nan 0.000 0.445 242 A N 1.637 124.390 122.820 -0.112 0.000 1.930 242 A HA -0.130 4.190 4.320 0.000 0.000 0.217 242 A C 1.892 179.579 177.584 0.171 0.000 1.175 242 A CA 1.241 53.279 52.037 0.002 0.000 0.627 242 A CB -0.345 18.547 19.000 -0.180 0.000 0.815 242 A HN 0.226 nan 8.150 nan 0.000 0.443 243 N N 0.196 118.954 118.700 0.098 0.000 2.120 243 N HA -0.115 4.625 4.740 0.000 0.000 0.188 243 N C 1.728 177.334 175.510 0.160 0.000 1.024 243 N CA 1.604 54.730 53.050 0.127 0.000 0.852 243 N CB -0.413 38.121 38.487 0.079 0.000 1.003 243 N HN 0.259 nan 8.380 nan 0.000 0.424 244 V N 1.596 121.596 119.914 0.142 0.000 2.358 244 V HA -0.158 3.962 4.120 0.000 0.000 0.246 244 V C 2.423 178.624 176.094 0.179 0.000 1.047 244 V CA 1.277 63.666 62.300 0.149 0.000 1.035 244 V CB -0.419 31.484 31.823 0.133 0.000 0.658 244 V HN 0.293 nan 8.190 nan 0.000 0.452 245 M N -1.181 118.546 119.600 0.212 0.000 2.086 245 M HA -0.238 4.242 4.480 0.000 0.000 0.261 245 M C 2.160 178.691 176.300 0.385 0.000 1.067 245 M CA 2.218 57.677 55.300 0.265 0.000 1.116 245 M CB -0.266 32.482 32.600 0.246 0.000 1.348 245 M HN 0.554 nan 8.290 nan 0.000 0.407 246 W N 0.538 121.941 121.300 0.171 0.000 2.388 246 W HA -0.158 4.502 4.660 0.000 0.000 0.294 246 W C 2.117 178.656 176.519 0.033 0.000 1.212 246 W CA 1.163 58.556 57.345 0.079 0.000 1.271 246 W CB -0.099 29.311 29.460 -0.084 0.000 1.126 246 W HN 0.400 nan 8.180 nan 0.000 0.535 247 A N 0.763 123.637 122.820 0.088 0.000 1.902 247 A HA -0.147 4.173 4.320 0.000 0.000 0.217 247 A C 2.035 179.606 177.584 -0.023 0.000 1.181 247 A CA 2.410 54.434 52.037 -0.023 0.000 0.623 247 A CB -1.244 17.785 19.000 0.048 0.000 0.818 247 A HN 0.286 nan 8.150 nan 0.000 0.443 248 A N -1.127 121.729 122.820 0.060 0.000 1.930 248 A HA -0.048 4.272 4.320 0.000 0.000 0.217 248 A C 2.288 179.898 177.584 0.044 0.000 1.175 248 A CA 2.190 54.282 52.037 0.090 0.000 0.627 248 A CB -1.193 17.886 19.000 0.132 0.000 0.815 248 A HN 0.431 nan 8.150 nan 0.000 0.443 249 T N 0.114 114.654 114.554 -0.025 0.000 2.708 249 T HA -0.139 4.211 4.350 0.000 0.000 0.266 249 T C 1.938 176.488 174.700 -0.248 0.000 1.037 249 T CA 1.573 63.600 62.100 -0.121 0.000 1.146 249 T CB -0.223 68.534 68.868 -0.186 0.000 0.865 249 T HN 0.435 nan 8.240 nan 0.000 0.435 250 Q N 0.505 120.065 119.800 -0.398 0.000 2.369 250 Q HA 0.233 4.573 4.340 0.000 0.000 0.206 250 Q C 2.457 178.358 176.000 -0.165 0.000 0.963 250 Q CA 0.733 56.311 55.803 -0.375 0.000 0.894 250 Q CB -0.491 27.931 28.738 -0.527 0.000 0.965 250 Q HN 0.580 nan 8.270 nan 0.000 0.475 251 A N -0.151 122.626 122.820 -0.071 0.000 2.014 251 A HA -0.025 4.295 4.320 0.000 0.000 0.218 251 A C 1.260 178.882 177.584 0.064 0.000 1.163 251 A CA 0.784 52.842 52.037 0.034 0.000 0.652 251 A CB 0.183 19.265 19.000 0.136 0.000 0.808 251 A HN 0.259 nan 8.150 nan 0.000 0.449 252 L N 0.225 121.460 121.223 0.021 0.000 2.928 252 L HA 0.264 4.604 4.340 0.000 0.000 0.318 252 L C 0.078 176.921 176.870 -0.046 0.000 1.305 252 L CA 0.177 55.006 54.840 -0.018 0.000 0.756 252 L CB 0.427 42.411 42.059 -0.125 0.000 1.155 252 L HN 0.395 nan 8.230 nan 0.000 0.561 253 N N -0.840 117.828 118.700 -0.053 0.000 2.230 253 N HA 0.308 5.048 4.740 0.000 0.000 0.202 253 N C 1.151 176.639 175.510 -0.037 0.000 1.119 253 N CA 0.543 53.559 53.050 -0.056 0.000 0.851 253 N CB 0.708 39.147 38.487 -0.082 0.000 0.990 253 N HN 0.328 nan 8.380 nan 0.000 0.497 254 G N 0.293 109.076 108.800 -0.028 0.000 2.254 254 G HA2 -0.312 3.648 3.960 0.000 0.000 0.225 254 G HA3 -0.312 3.648 3.960 0.000 0.000 0.225 254 G C 0.635 175.495 174.900 -0.066 0.000 1.003 254 G CA 0.289 45.374 45.100 -0.026 0.000 0.622 254 G HN 0.335 nan 8.290 nan 0.000 0.507 255 L N 2.065 123.247 121.223 -0.069 0.000 1.989 255 L HA 0.158 4.499 4.340 0.000 0.000 0.211 255 L C 2.779 179.550 176.870 -0.165 0.000 1.071 255 L CA 2.964 57.739 54.840 -0.109 0.000 0.749 255 L CB -0.525 41.507 42.059 -0.045 0.000 0.890 255 L HN 0.772 nan 8.230 nan 0.000 0.431 256 I N -3.456 117.072 120.570 -0.072 0.000 2.928 256 I HA 0.133 4.304 4.170 0.000 0.000 0.266 256 I C 1.826 177.994 176.117 0.085 0.000 1.234 256 I CA 1.059 62.341 61.300 -0.031 0.000 1.483 256 I CB -0.941 37.073 38.000 0.023 0.000 1.097 256 I HN 0.239 nan 8.210 nan 0.000 0.455 257 G N 0.967 109.791 108.800 0.040 0.000 3.126 257 G HA2 0.462 4.422 3.960 0.000 0.000 0.224 257 G HA3 0.462 4.422 3.960 0.000 0.000 0.224 257 G C 0.749 175.637 174.900 -0.020 0.000 1.142 257 G CA 0.249 45.382 45.100 0.054 0.000 0.759 257 G HN 0.493 nan 8.290 nan 0.000 0.550 258 A N 0.401 123.138 122.820 -0.138 0.000 2.476 258 A HA 0.503 4.823 4.320 0.000 0.000 0.275 258 A C 1.659 178.983 177.584 -0.434 0.000 1.133 258 A CA 0.770 52.508 52.037 -0.498 0.000 0.797 258 A CB -0.596 17.729 19.000 -1.124 0.000 1.081 258 A HN 1.521 nan 8.150 nan 0.000 0.510 259 G N 1.029 109.745 108.800 -0.139 0.000 2.176 259 G HA2 -0.091 3.869 3.960 0.000 0.000 0.253 259 G HA3 -0.091 3.869 3.960 0.000 0.000 0.253 259 G C 0.371 175.260 174.900 -0.018 0.000 0.979 259 G CA 0.602 45.757 45.100 0.091 0.000 0.641 259 G HN 2.236 nan 8.290 nan 0.000 0.530 260 V N -2.056 117.813 119.914 -0.075 0.000 2.667 260 V HA 0.902 5.022 4.120 0.000 0.000 0.308 260 V C -1.846 174.232 176.094 -0.027 0.000 1.048 260 V CA -2.488 59.761 62.300 -0.085 0.000 0.928 260 V CB 1.832 33.574 31.823 -0.134 0.000 1.004 260 V HN 0.132 nan 8.190 nan 0.000 0.444 261 P HA 0.268 nan 4.420 nan 0.000 0.268 261 P C -1.029 176.254 177.300 -0.028 0.000 1.205 261 P CA 0.111 63.199 63.100 -0.020 0.000 0.771 261 P CB 0.548 32.221 31.700 -0.045 0.000 0.858 262 Q N 0.916 120.718 119.800 0.004 0.000 2.394 262 Q HA 0.228 4.568 4.340 0.000 0.000 0.273 262 Q C 0.117 176.081 176.000 -0.060 0.000 1.089 262 Q CA -0.694 55.088 55.803 -0.034 0.000 0.812 262 Q CB 2.228 31.057 28.738 0.152 0.000 1.353 262 Q HN 0.390 nan 8.270 nan 0.000 0.438 263 D N 0.759 121.007 120.400 -0.253 0.000 2.458 263 D HA -0.026 4.614 4.640 0.000 0.000 0.252 263 D C -0.034 176.256 176.300 -0.018 0.000 1.221 263 D CA 0.806 54.712 54.000 -0.157 0.000 0.985 263 D CB 0.167 40.865 40.800 -0.170 0.000 1.050 263 D HN 0.742 nan 8.370 nan 0.000 0.411 264 W N -0.941 120.369 121.300 0.018 0.000 2.062 264 W HA -0.317 4.343 4.660 0.000 0.000 0.257 264 W C 1.498 178.047 176.519 0.050 0.000 1.024 264 W CA 0.397 57.755 57.345 0.022 0.000 0.471 264 W CB -1.905 27.544 29.460 -0.018 0.000 2.039 264 W HN 0.203 nan 8.180 nan 0.000 1.321 265 A N -0.403 122.514 122.820 0.163 0.000 1.933 265 A HA -0.184 4.136 4.320 0.000 0.000 0.218 265 A C 1.763 179.386 177.584 0.066 0.000 1.175 265 A CA 2.440 54.535 52.037 0.098 0.000 0.628 265 A CB -0.964 18.057 19.000 0.036 0.000 0.814 265 A HN 0.350 nan 8.150 nan 0.000 0.444 266 T N -1.009 113.581 114.554 0.060 0.000 2.746 266 T HA -0.152 4.198 4.350 0.000 0.000 0.267 266 T C 1.812 176.520 174.700 0.012 0.000 1.039 266 T CA 2.025 64.123 62.100 -0.003 0.000 1.142 266 T CB -0.406 68.437 68.868 -0.041 0.000 0.866 266 T HN 0.690 nan 8.240 nan 0.000 0.444 267 H N 0.434 119.532 119.070 0.047 0.000 2.321 267 H HA 0.063 4.619 4.556 0.000 0.000 0.300 267 H C 2.317 177.496 175.328 -0.248 0.000 1.087 267 H CA 1.305 57.350 56.048 -0.005 0.000 1.319 267 H CB -0.169 29.742 29.762 0.248 0.000 1.379 267 H HN 0.152 nan 8.280 nan 0.000 0.501 268 M N -0.235 119.381 119.600 0.027 0.000 2.117 268 M HA -0.105 4.375 4.480 0.000 0.000 0.262 268 M C 2.285 178.639 176.300 0.090 0.000 1.065 268 M CA 1.264 56.585 55.300 0.035 0.000 1.114 268 M CB -0.912 31.759 32.600 0.119 0.000 1.361 268 M HN 0.269 nan 8.290 nan 0.000 0.408 269 L N -0.846 120.411 121.223 0.056 0.000 2.093 269 L HA -0.080 4.260 4.340 0.000 0.000 0.208 269 L C 2.620 179.612 176.870 0.203 0.000 1.085 269 L CA 1.151 56.047 54.840 0.093 0.000 0.755 269 L CB -1.236 40.721 42.059 -0.169 0.000 0.904 269 L HN 0.371 nan 8.230 nan 0.000 0.435 270 G N -1.365 107.479 108.800 0.074 0.000 2.408 270 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 270 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 270 G C 1.272 176.288 174.900 0.193 0.000 1.150 270 G CA 0.500 45.640 45.100 0.066 0.000 0.776 270 G HN 0.445 nan 8.290 nan 0.000 0.542 271 H N 0.180 119.348 119.070 0.164 0.000 2.352 271 H HA -0.057 4.499 4.556 0.000 0.000 0.299 271 H C 2.515 177.929 175.328 0.142 0.000 1.097 271 H CA 0.998 57.142 56.048 0.160 0.000 1.311 271 H CB 0.365 30.222 29.762 0.158 0.000 1.377 271 H HN 0.249 nan 8.280 nan 0.000 0.504 272 E N 0.797 121.175 120.200 0.297 0.000 2.150 272 E HA -0.119 4.231 4.350 0.000 0.000 0.193 272 E C 2.393 179.060 176.600 0.112 0.000 0.985 272 E CA 0.434 56.954 56.400 0.200 0.000 0.814 272 E CB -0.168 29.654 29.700 0.204 0.000 0.752 272 E HN 0.525 nan 8.360 nan 0.000 0.466 273 L N 0.637 121.942 121.223 0.137 0.000 2.046 273 L HA -0.150 4.190 4.340 0.000 0.000 0.208 273 L C 2.506 179.431 176.870 0.090 0.000 1.077 273 L CA 1.380 56.287 54.840 0.112 0.000 0.747 273 L CB -0.639 41.469 42.059 0.083 0.000 0.896 273 L HN 0.094 nan 8.230 nan 0.000 0.432 274 T N -0.189 114.421 114.554 0.092 0.000 2.708 274 T HA -0.155 4.195 4.350 0.000 0.000 0.266 274 T C 2.001 176.726 174.700 0.042 0.000 1.037 274 T CA 1.351 63.493 62.100 0.071 0.000 1.146 274 T CB -0.209 68.724 68.868 0.107 0.000 0.865 274 T HN 0.440 nan 8.240 nan 0.000 0.435 275 A N 0.802 123.650 122.820 0.046 0.000 1.933 275 A HA 0.027 4.347 4.320 0.000 0.000 0.218 275 A C 2.265 179.819 177.584 -0.050 0.000 1.175 275 A CA 1.581 53.627 52.037 0.014 0.000 0.628 275 A CB -0.551 18.485 19.000 0.060 0.000 0.814 275 A HN 0.494 nan 8.150 nan 0.000 0.444 276 M N -2.463 117.066 119.600 -0.119 0.000 2.357 276 M HA 0.024 4.504 4.480 0.000 0.000 0.266 276 M C 1.330 177.387 176.300 -0.404 0.000 1.095 276 M CA 1.143 56.251 55.300 -0.320 0.000 1.156 276 M CB 0.256 32.545 32.600 -0.519 0.000 1.365 276 M HN 0.487 nan 8.290 nan 0.000 0.447 277 H N -1.581 117.475 119.070 -0.025 0.000 3.170 277 H HA 0.360 4.916 4.556 0.000 0.000 0.264 277 H C 1.180 176.496 175.328 -0.020 0.000 1.113 277 H CA 0.758 56.790 56.048 -0.027 0.000 1.194 277 H CB 0.833 30.569 29.762 -0.044 0.000 1.553 277 H HN 0.512 nan 8.280 nan 0.000 0.538 278 G N 1.616 110.459 108.800 0.071 0.000 2.148 278 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 278 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 278 G C 0.345 175.263 174.900 0.031 0.000 0.981 278 G CA 0.213 45.339 45.100 0.043 0.000 0.670 278 G HN 0.239 nan 8.290 nan 0.000 0.528 279 L N 0.887 122.114 121.223 0.007 0.000 2.456 279 L HA 0.230 4.570 4.340 0.000 0.000 0.272 279 L C 0.516 177.365 176.870 -0.035 0.000 1.189 279 L CA -0.584 54.212 54.840 -0.072 0.000 0.846 279 L CB 0.195 42.113 42.059 -0.235 0.000 1.111 279 L HN 0.061 nan 8.230 nan 0.000 0.475 280 D N 0.344 120.725 120.400 -0.032 0.000 2.449 280 D HA -0.087 4.553 4.640 0.000 0.000 0.236 280 D C 0.932 177.231 176.300 -0.001 0.000 1.149 280 D CA 0.183 54.187 54.000 0.006 0.000 0.878 280 D CB 0.636 41.439 40.800 0.005 0.000 1.198 280 D HN 0.495 nan 8.370 nan 0.000 0.446 281 H N 2.231 121.282 119.070 -0.032 0.000 2.319 281 H HA -0.191 4.365 4.556 0.000 0.000 0.297 281 H C 1.712 176.978 175.328 -0.103 0.000 1.097 281 H CA 2.679 58.711 56.048 -0.027 0.000 1.285 281 H CB -0.030 29.749 29.762 0.029 0.000 1.368 281 H HN 0.426 nan 8.280 nan 0.000 0.495 282 A N 0.242 122.894 122.820 -0.279 0.000 1.969 282 A HA -0.181 4.139 4.320 0.000 0.000 0.218 282 A C 2.330 179.697 177.584 -0.363 0.000 1.169 282 A CA 1.535 53.336 52.037 -0.394 0.000 0.635 282 A CB -0.519 18.333 19.000 -0.246 0.000 0.810 282 A HN 0.677 nan 8.150 nan 0.000 0.445 283 Q N -0.523 119.126 119.800 -0.250 0.000 2.096 283 Q HA -0.168 4.173 4.340 0.000 0.000 0.204 283 Q C 2.324 178.131 176.000 -0.322 0.000 0.982 283 Q CA 2.173 57.827 55.803 -0.247 0.000 0.850 283 Q CB -0.519 28.057 28.738 -0.270 0.000 0.901 283 Q HN 0.897 nan 8.270 nan 0.000 0.422 284 T N -1.070 113.300 114.554 -0.306 0.000 2.867 284 T HA -0.071 4.279 4.350 0.000 0.000 0.268 284 T C 1.812 176.361 174.700 -0.250 0.000 1.057 284 T CA 0.757 62.714 62.100 -0.239 0.000 1.136 284 T CB -0.253 68.537 68.868 -0.130 0.000 0.874 284 T HN 0.160 nan 8.240 nan 0.000 0.466 285 L N 0.831 121.829 121.223 -0.375 0.000 2.109 285 L HA 0.174 4.514 4.340 0.000 0.000 0.207 285 L C 3.372 180.059 176.870 -0.305 0.000 1.086 285 L CA 1.063 55.673 54.840 -0.383 0.000 0.760 285 L CB -0.834 40.912 42.059 -0.521 0.000 0.910 285 L HN 0.360 nan 8.230 nan 0.000 0.437 286 A N 0.401 123.002 122.820 -0.365 0.000 1.972 286 A HA -0.139 4.181 4.320 0.000 0.000 0.219 286 A C 2.223 179.776 177.584 -0.051 0.000 1.169 286 A CA 1.384 53.273 52.037 -0.246 0.000 0.635 286 A CB -0.552 18.264 19.000 -0.306 0.000 0.810 286 A HN 0.340 nan 8.150 nan 0.000 0.446 287 I N -0.862 119.650 120.570 -0.097 0.000 2.193 287 I HA -0.169 4.001 4.170 0.000 0.000 0.240 287 I C 2.295 178.368 176.117 -0.073 0.000 1.084 287 I CA 1.066 62.325 61.300 -0.068 0.000 1.365 287 I CB -0.226 37.745 38.000 -0.047 0.000 1.064 287 I HN 0.143 nan 8.210 nan 0.000 0.410 288 V N 0.422 120.284 119.914 -0.087 0.000 2.407 288 V HA -0.207 3.913 4.120 0.000 0.000 0.245 288 V C 2.314 178.324 176.094 -0.140 0.000 1.041 288 V CA 1.161 63.406 62.300 -0.092 0.000 1.040 288 V CB -0.379 31.384 31.823 -0.099 0.000 0.671 288 V HN 0.316 nan 8.190 nan 0.000 0.455 289 L N 1.296 122.408 121.223 -0.185 0.000 1.989 289 L HA -0.092 4.248 4.340 0.000 0.000 0.211 289 L C -0.125 176.519 176.870 -0.376 0.000 1.071 289 L CA 2.609 57.238 54.840 -0.351 0.000 0.749 289 L CB -1.595 40.233 42.059 -0.385 0.000 0.890 289 L HN 0.280 nan 8.230 nan 0.000 0.431 290 P HA -0.109 nan 4.420 nan 0.000 0.217 290 P C 1.445 178.749 177.300 0.006 0.000 1.150 290 P CA 1.939 64.994 63.100 -0.074 0.000 0.832 290 P CB -0.226 31.434 31.700 -0.066 0.000 0.787 291 A N -0.435 122.368 122.820 -0.029 0.000 1.898 291 A HA -0.136 4.184 4.320 0.000 0.000 0.216 291 A C 2.250 179.845 177.584 0.018 0.000 1.181 291 A CA 1.278 53.319 52.037 0.006 0.000 0.620 291 A CB -1.671 17.328 19.000 -0.002 0.000 0.819 291 A HN 0.183 nan 8.150 nan 0.000 0.442 292 L N -1.697 119.514 121.223 -0.020 0.000 2.017 292 L HA -0.169 4.171 4.340 0.000 0.000 0.208 292 L C 2.420 179.381 176.870 0.152 0.000 1.073 292 L CA 1.599 56.446 54.840 0.011 0.000 0.745 292 L CB -0.287 41.741 42.059 -0.051 0.000 0.894 292 L HN 0.565 nan 8.230 nan 0.000 0.432 293 W N 0.362 121.640 121.300 -0.036 0.000 2.363 293 W HA -0.194 4.466 4.660 0.000 0.000 0.296 293 W C 2.607 179.106 176.519 -0.034 0.000 1.212 293 W CA 1.444 58.763 57.345 -0.043 0.000 1.260 293 W CB -1.243 28.192 29.460 -0.043 0.000 1.131 293 W HN 0.404 nan 8.180 nan 0.000 0.530 294 N N 0.674 119.500 118.700 0.209 0.000 2.084 294 N HA -0.233 4.507 4.740 0.000 0.000 0.190 294 N C 1.654 177.205 175.510 0.068 0.000 1.030 294 N CA 2.051 55.166 53.050 0.108 0.000 0.849 294 N CB -0.400 38.137 38.487 0.084 0.000 1.012 294 N HN -0.002 nan 8.380 nan 0.000 0.423 295 E N 0.185 120.424 120.200 0.065 0.000 2.110 295 E HA -0.091 4.259 4.350 0.000 0.000 0.193 295 E C 0.472 177.091 176.600 0.031 0.000 0.988 295 E CA 1.263 57.686 56.400 0.038 0.000 0.804 295 E CB 0.061 29.777 29.700 0.026 0.000 0.745 295 E HN 0.160 nan 8.360 nan 0.000 0.458 296 K N 0.455 120.884 120.400 0.048 0.000 2.493 296 K HA 0.122 4.442 4.320 0.000 0.000 0.207 296 K C 1.180 177.772 176.600 -0.014 0.000 1.033 296 K CA 0.145 56.446 56.287 0.023 0.000 1.161 296 K CB 0.195 32.722 32.500 0.045 0.000 0.873 296 K HN 0.309 nan 8.250 nan 0.000 0.491 297 R N -0.174 120.317 120.500 -0.015 0.000 2.237 297 R HA -0.011 4.329 4.340 0.000 0.000 0.219 297 R C 0.597 176.855 176.300 -0.071 0.000 1.080 297 R CA 1.215 57.282 56.100 -0.056 0.000 0.995 297 R CB 0.003 30.284 30.300 -0.030 0.000 0.875 297 R HN -0.022 nan 8.270 nan 0.000 0.462 298 D N 0.908 121.278 120.400 -0.050 0.000 2.259 298 D HA -0.065 4.575 4.640 0.000 0.000 0.216 298 D C 1.828 178.092 176.300 -0.060 0.000 0.961 298 D CA 1.846 55.816 54.000 -0.050 0.000 0.878 298 D CB 0.003 40.783 40.800 -0.033 0.000 1.009 298 D HN 0.402 nan 8.370 nan 0.000 0.490 299 T N -0.160 114.360 114.554 -0.056 0.000 2.833 299 T HA -0.097 4.253 4.350 0.000 0.000 0.269 299 T C 1.610 176.253 174.700 -0.096 0.000 1.054 299 T CA 0.896 62.957 62.100 -0.066 0.000 1.135 299 T CB -0.132 68.703 68.868 -0.056 0.000 0.869 299 T HN 0.020 nan 8.240 nan 0.000 0.466 300 K N 0.286 120.614 120.400 -0.121 0.000 2.397 300 K HA 0.306 4.627 4.320 0.000 0.000 0.202 300 K C 2.201 178.678 176.600 -0.205 0.000 1.022 300 K CA -0.388 55.787 56.287 -0.187 0.000 1.141 300 K CB 0.181 32.532 32.500 -0.249 0.000 0.857 300 K HN 0.258 nan 8.250 nan 0.000 0.514 301 R N 1.386 121.799 120.500 -0.145 0.000 2.094 301 R HA -0.190 4.150 4.340 0.000 0.000 0.239 301 R C 2.040 178.262 176.300 -0.131 0.000 1.137 301 R CA 1.899 57.924 56.100 -0.126 0.000 0.943 301 R CB -0.185 30.064 30.300 -0.085 0.000 0.850 301 R HN 0.230 nan 8.270 nan 0.000 0.433 302 A N 1.042 123.789 122.820 -0.122 0.000 1.902 302 A HA -0.129 4.191 4.320 0.000 0.000 0.217 302 A C 1.957 179.456 177.584 -0.142 0.000 1.181 302 A CA 1.392 53.363 52.037 -0.109 0.000 0.623 302 A CB -0.240 18.704 19.000 -0.093 0.000 0.818 302 A HN 0.184 nan 8.150 nan 0.000 0.443 303 K N -0.271 120.001 120.400 -0.213 0.000 2.228 303 K HA 0.159 4.479 4.320 0.000 0.000 0.202 303 K C 1.791 178.201 176.600 -0.317 0.000 1.051 303 K CA 0.561 56.660 56.287 -0.314 0.000 0.960 303 K CB -0.551 31.686 32.500 -0.439 0.000 0.743 303 K HN 0.529 nan 8.250 nan 0.000 0.458 304 L N 0.485 121.517 121.223 -0.318 0.000 2.093 304 L HA -0.120 4.220 4.340 0.000 0.000 0.208 304 L C 2.252 179.078 176.870 -0.073 0.000 1.085 304 L CA 0.900 55.561 54.840 -0.298 0.000 0.755 304 L CB -0.371 41.464 42.059 -0.373 0.000 0.904 304 L HN 0.061 nan 8.230 nan 0.000 0.435 305 L N -0.913 120.264 121.223 -0.076 0.000 2.093 305 L HA -0.212 4.128 4.340 0.000 0.000 0.208 305 L C 2.636 179.512 176.870 0.011 0.000 1.085 305 L CA 1.070 55.895 54.840 -0.024 0.000 0.755 305 L CB -0.394 41.642 42.059 -0.038 0.000 0.904 305 L HN 0.351 nan 8.230 nan 0.000 0.435 306 Q N -0.569 119.232 119.800 0.002 0.000 2.046 306 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 306 Q C 2.288 178.372 176.000 0.140 0.000 0.975 306 Q CA 1.749 57.583 55.803 0.050 0.000 0.836 306 Q CB -0.236 28.521 28.738 0.033 0.000 0.896 306 Q HN 0.463 nan 8.270 nan 0.000 0.428 307 Y N 0.530 120.842 120.300 0.021 0.000 2.114 307 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 307 Y C 2.025 178.021 175.900 0.160 0.000 1.165 307 Y CA 1.920 60.099 58.100 0.132 0.000 1.148 307 Y CB -0.666 37.814 38.460 0.033 0.000 0.972 307 Y HN 0.214 nan 8.280 nan 0.000 0.504 308 A N 0.029 122.910 122.820 0.100 0.000 1.908 308 A HA -0.276 4.044 4.320 0.000 0.000 0.218 308 A C 2.261 179.865 177.584 0.034 0.000 1.181 308 A CA 2.138 54.206 52.037 0.053 0.000 0.627 308 A CB -0.951 18.089 19.000 0.066 0.000 0.818 308 A HN 0.711 nan 8.150 nan 0.000 0.445 309 E N -0.986 119.228 120.200 0.023 0.000 2.033 309 E HA -0.128 4.222 4.350 0.000 0.000 0.189 309 E C 2.273 178.862 176.600 -0.017 0.000 0.979 309 E CA 0.565 56.972 56.400 0.012 0.000 0.802 309 E CB -0.082 29.626 29.700 0.014 0.000 0.763 309 E HN 0.386 nan 8.360 nan 0.000 0.449 310 R N 0.125 120.614 120.500 -0.019 0.000 2.115 310 R HA -0.021 4.319 4.340 0.000 0.000 0.226 310 R C 2.249 178.460 176.300 -0.148 0.000 1.100 310 R CA 0.970 57.042 56.100 -0.047 0.000 0.980 310 R CB -0.101 30.204 30.300 0.009 0.000 0.875 310 R HN 0.225 nan 8.270 nan 0.000 0.445 311 V N -2.112 117.650 119.914 -0.254 0.000 2.795 311 V HA -0.029 4.091 4.120 0.000 0.000 0.243 311 V C 1.053 176.726 176.094 -0.701 0.000 1.069 311 V CA 0.887 62.866 62.300 -0.536 0.000 1.089 311 V CB -0.107 31.280 31.823 -0.726 0.000 0.756 311 V HN 0.302 nan 8.190 nan 0.000 0.471 312 W N -0.686 120.460 121.300 -0.255 0.000 2.870 312 W HA 0.348 5.008 4.660 0.000 0.000 0.358 312 W C 0.725 177.174 176.519 -0.116 0.000 1.043 312 W CA -0.402 56.830 57.345 -0.189 0.000 1.692 312 W CB 0.120 29.448 29.460 -0.220 0.000 1.100 312 W HN 0.219 nan 8.180 nan 0.000 0.557 313 N N 1.014 119.748 118.700 0.056 0.000 2.727 313 N HA -0.213 4.527 4.740 0.000 0.000 0.249 313 N C -0.854 174.690 175.510 0.055 0.000 1.048 313 N CA 0.999 54.071 53.050 0.038 0.000 0.714 313 N CB -1.881 36.621 38.487 0.024 0.000 0.959 313 N HN 0.178 nan 8.380 nan 0.000 0.544 314 I N 0.153 120.762 120.570 0.064 0.000 2.307 314 I HA 0.203 4.373 4.170 0.000 0.000 0.289 314 I C 1.347 177.478 176.117 0.023 0.000 1.021 314 I CA -0.130 61.195 61.300 0.042 0.000 1.224 314 I CB 1.120 39.144 38.000 0.040 0.000 1.376 314 I HN 0.238 nan 8.210 nan 0.000 0.470 315 T N 0.156 114.719 114.554 0.014 0.000 2.969 315 T HA 0.256 4.606 4.350 0.000 0.000 0.258 315 T C 0.551 175.253 174.700 0.003 0.000 0.962 315 T CA -0.294 61.810 62.100 0.008 0.000 0.903 315 T CB 0.348 69.220 68.868 0.007 0.000 1.177 315 T HN 0.242 nan 8.240 nan 0.000 0.511 316 E N 1.608 121.810 120.200 0.003 0.000 2.277 316 E HA 0.632 4.982 4.350 0.000 0.000 0.274 316 E C 0.728 177.326 176.600 -0.003 0.000 1.022 316 E CA 0.335 56.735 56.400 0.000 0.000 0.853 316 E CB 1.269 30.969 29.700 0.001 0.000 1.086 316 E HN 0.662 nan 8.360 nan 0.000 0.397 317 G N 1.419 110.216 108.800 -0.004 0.000 2.566 317 G HA2 -0.168 3.792 3.960 0.000 0.000 0.599 317 G HA3 -0.168 3.792 3.960 0.000 0.000 0.599 317 G C -0.050 174.846 174.900 -0.007 0.000 1.292 317 G CA -0.353 44.743 45.100 -0.005 0.000 0.922 317 G HN 0.748 nan 8.290 nan 0.000 0.514 318 S N -0.413 115.282 115.700 -0.008 0.000 2.596 318 S HA 0.377 4.847 4.470 0.000 0.000 0.260 318 S C 1.072 175.664 174.600 -0.012 0.000 1.336 318 S CA 0.921 59.116 58.200 -0.010 0.000 0.993 318 S CB 1.093 64.287 63.200 -0.009 0.000 0.923 318 S HN 0.626 nan 8.310 nan 0.000 0.567 319 D N 0.769 121.160 120.400 -0.016 0.000 2.123 319 D HA -0.105 4.535 4.640 0.000 0.000 0.196 319 D C 1.434 177.721 176.300 -0.022 0.000 0.992 319 D CA 1.433 55.420 54.000 -0.021 0.000 0.833 319 D CB -0.434 40.350 40.800 -0.026 0.000 0.954 319 D HN 0.617 nan 8.370 nan 0.000 0.455 320 D N 0.456 120.845 120.400 -0.018 0.000 2.144 320 D HA -0.117 4.523 4.640 0.000 0.000 0.199 320 D C 1.896 178.188 176.300 -0.012 0.000 0.984 320 D CA 0.756 54.747 54.000 -0.015 0.000 0.834 320 D CB 0.000 40.794 40.800 -0.011 0.000 0.955 320 D HN 0.389 nan 8.370 nan 0.000 0.465 321 E N 0.258 120.451 120.200 -0.011 0.000 2.072 321 E HA -0.086 4.264 4.350 0.000 0.000 0.190 321 E C 2.250 178.842 176.600 -0.013 0.000 0.982 321 E CA 0.537 56.931 56.400 -0.011 0.000 0.803 321 E CB 0.134 29.828 29.700 -0.010 0.000 0.755 321 E HN 0.145 nan 8.360 nan 0.000 0.453 322 R N 0.277 120.769 120.500 -0.013 0.000 2.092 322 R HA -0.059 4.281 4.340 0.000 0.000 0.231 322 R C 2.281 178.574 176.300 -0.012 0.000 1.119 322 R CA 0.997 57.090 56.100 -0.011 0.000 0.970 322 R CB -0.159 30.136 30.300 -0.008 0.000 0.864 322 R HN 0.179 nan 8.270 nan 0.000 0.440 323 I N 0.634 121.194 120.570 -0.018 0.000 2.286 323 I HA -0.228 3.943 4.170 0.000 0.000 0.245 323 I C 1.484 177.598 176.117 -0.005 0.000 1.104 323 I CA 1.102 62.388 61.300 -0.023 0.000 1.397 323 I CB -0.231 37.742 38.000 -0.046 0.000 1.072 323 I HN 0.080 nan 8.210 nan 0.000 0.417 324 D N 1.209 121.606 120.400 -0.005 0.000 2.123 324 D HA -0.190 4.450 4.640 0.000 0.000 0.196 324 D C 2.223 178.513 176.300 -0.017 0.000 0.992 324 D CA 1.703 55.702 54.000 -0.000 0.000 0.833 324 D CB -0.153 40.644 40.800 -0.004 0.000 0.954 324 D HN 0.364 nan 8.370 nan 0.000 0.455 325 A N 0.673 123.473 122.820 -0.033 0.000 1.929 325 A HA 0.070 4.390 4.320 0.000 0.000 0.216 325 A C 2.276 179.783 177.584 -0.128 0.000 1.176 325 A CA 1.874 53.869 52.037 -0.071 0.000 0.628 325 A CB -0.525 18.441 19.000 -0.056 0.000 0.816 325 A HN 0.228 nan 8.150 nan 0.000 0.444 326 A N 0.050 122.827 122.820 -0.073 0.000 1.898 326 A HA -0.024 4.296 4.320 0.000 0.000 0.216 326 A C 2.087 179.684 177.584 0.022 0.000 1.181 326 A CA 1.393 53.390 52.037 -0.066 0.000 0.620 326 A CB -0.563 18.513 19.000 0.126 0.000 0.819 326 A HN 0.474 nan 8.150 nan 0.000 0.442 327 I N -0.204 120.424 120.570 0.097 0.000 2.226 327 I HA -0.277 3.894 4.170 0.000 0.000 0.245 327 I C 2.940 179.058 176.117 0.002 0.000 1.100 327 I CA 1.064 62.472 61.300 0.179 0.000 1.374 327 I CB -0.314 37.796 38.000 0.182 0.000 1.057 327 I HN 0.360 nan 8.210 nan 0.000 0.413 328 A N 0.679 123.456 122.820 -0.072 0.000 1.930 328 A HA -0.108 4.213 4.320 0.000 0.000 0.217 328 A C 2.527 179.971 177.584 -0.234 0.000 1.175 328 A CA 1.697 53.663 52.037 -0.117 0.000 0.627 328 A CB -0.704 18.240 19.000 -0.094 0.000 0.815 328 A HN 0.426 nan 8.150 nan 0.000 0.443 329 A N -1.004 121.568 122.820 -0.413 0.000 1.930 329 A HA -0.039 4.281 4.320 0.000 0.000 0.217 329 A C 2.282 179.421 177.584 -0.742 0.000 1.175 329 A CA 2.171 53.740 52.037 -0.778 0.000 0.627 329 A CB -1.075 17.038 19.000 -1.478 0.000 0.815 329 A HN 0.422 nan 8.150 nan 0.000 0.443 330 T N -0.797 113.471 114.554 -0.477 0.000 2.737 330 T HA -0.115 4.236 4.350 0.000 0.000 0.265 330 T C 2.087 176.427 174.700 -0.600 0.000 1.038 330 T CA 1.339 63.241 62.100 -0.330 0.000 1.144 330 T CB -0.224 68.662 68.868 0.030 0.000 0.866 330 T HN 0.540 nan 8.240 nan 0.000 0.434 331 R N 1.178 121.458 120.500 -0.367 0.000 2.083 331 R HA -0.147 4.193 4.340 0.000 0.000 0.237 331 R C 2.374 178.580 176.300 -0.156 0.000 1.137 331 R CA 1.945 57.897 56.100 -0.247 0.000 0.951 331 R CB -0.364 29.865 30.300 -0.118 0.000 0.851 331 R HN 0.329 nan 8.270 nan 0.000 0.434 332 N N -0.203 118.414 118.700 -0.139 0.000 2.166 332 N HA -0.215 4.526 4.740 0.000 0.000 0.186 332 N C 1.580 177.096 175.510 0.009 0.000 1.019 332 N CA 1.435 54.449 53.050 -0.061 0.000 0.856 332 N CB -0.318 38.122 38.487 -0.078 0.000 0.993 332 N HN 0.230 nan 8.380 nan 0.000 0.426 333 F N 0.302 120.154 119.950 -0.163 0.000 2.095 333 F HA -0.113 4.414 4.527 0.000 0.000 0.298 333 F C 1.626 177.469 175.800 0.072 0.000 1.104 333 F CA 1.305 59.287 58.000 -0.030 0.000 1.232 333 F CB -0.633 38.370 39.000 0.005 0.000 0.987 333 F HN -0.018 nan 8.300 nan 0.000 0.475 334 F N 1.305 121.091 119.950 -0.273 0.000 2.095 334 F HA -0.157 4.370 4.527 0.000 0.000 0.298 334 F C 2.526 178.183 175.800 -0.238 0.000 1.104 334 F CA 1.556 59.347 58.000 -0.348 0.000 1.232 334 F CB -1.575 37.296 39.000 -0.214 0.000 0.987 334 F HN 0.117 nan 8.300 nan 0.000 0.475 335 E N -0.484 119.748 120.200 0.053 0.000 2.118 335 E HA -0.219 4.131 4.350 0.000 0.000 0.195 335 E C 2.119 178.706 176.600 -0.021 0.000 0.992 335 E CA 1.097 57.505 56.400 0.012 0.000 0.804 335 E CB -0.153 29.557 29.700 0.018 0.000 0.741 335 E HN 0.293 nan 8.360 nan 0.000 0.458 336 Q N 0.046 119.827 119.800 -0.031 0.000 2.297 336 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 336 Q C 2.059 178.023 176.000 -0.061 0.000 0.962 336 Q CA 0.685 56.474 55.803 -0.022 0.000 0.879 336 Q CB 0.071 28.827 28.738 0.030 0.000 0.947 336 Q HN 0.368 nan 8.270 nan 0.000 0.462 337 L N -1.053 120.083 121.223 -0.145 0.000 2.478 337 L HA 0.034 4.374 4.340 0.000 0.000 0.223 337 L C 1.049 177.866 176.870 -0.089 0.000 1.140 337 L CA 0.727 55.473 54.840 -0.156 0.000 0.842 337 L CB -0.131 41.755 42.059 -0.288 0.000 0.953 337 L HN 0.367 nan 8.230 nan 0.000 0.452 338 G N -0.034 108.725 108.800 -0.067 0.000 2.134 338 G HA2 -0.201 3.759 3.960 0.000 0.000 0.209 338 G HA3 -0.201 3.759 3.960 0.000 0.000 0.209 338 G C -0.034 174.841 174.900 -0.042 0.000 0.993 338 G CA -0.157 44.916 45.100 -0.046 0.000 0.669 338 G HN 0.072 nan 8.290 nan 0.000 0.519 339 V N 1.279 121.166 119.914 -0.045 0.000 2.257 339 V HA 0.397 4.517 4.120 0.000 0.000 0.269 339 V C -1.726 174.385 176.094 0.030 0.000 1.040 339 V CA -1.803 60.485 62.300 -0.020 0.000 0.813 339 V CB 1.328 33.082 31.823 -0.114 0.000 1.065 339 V HN 0.111 nan 8.190 nan 0.000 0.457 340 P HA 0.143 nan 4.420 nan 0.000 0.269 340 P C 0.825 178.210 177.300 0.141 0.000 1.217 340 P CA 0.226 63.339 63.100 0.022 0.000 0.783 340 P CB 0.512 32.092 31.700 -0.201 0.000 0.898 341 T N -3.326 111.272 114.554 0.074 0.000 3.145 341 T HA 0.260 4.610 4.350 0.000 0.000 0.281 341 T C -0.067 174.472 174.700 -0.270 0.000 1.003 341 T CA -0.133 61.933 62.100 -0.057 0.000 0.901 341 T CB -0.706 68.088 68.868 -0.123 0.000 1.112 341 T HN 0.338 nan 8.240 nan 0.000 0.535 342 H N -0.220 118.931 119.070 0.134 0.000 2.690 342 H HA 0.554 5.110 4.556 0.000 0.000 0.368 342 H C 0.848 176.286 175.328 0.183 0.000 1.150 342 H CA -1.032 55.084 56.048 0.112 0.000 1.174 342 H CB 1.872 31.666 29.762 0.053 0.000 1.684 342 H HN -0.123 nan 8.280 nan 0.000 0.538 343 L N 0.609 121.982 121.223 0.250 0.000 2.081 343 L HA -0.234 4.106 4.340 0.000 0.000 0.212 343 L C 2.141 179.115 176.870 0.172 0.000 1.080 343 L CA 1.854 56.804 54.840 0.183 0.000 0.754 343 L CB -0.451 41.651 42.059 0.072 0.000 0.893 343 L HN 0.694 nan 8.230 nan 0.000 0.433 344 S N -1.388 114.386 115.700 0.124 0.000 2.442 344 S HA -0.175 4.295 4.470 0.000 0.000 0.236 344 S C 1.423 176.031 174.600 0.013 0.000 1.007 344 S CA 1.151 59.380 58.200 0.047 0.000 0.965 344 S CB -0.410 62.795 63.200 0.008 0.000 0.773 344 S HN 0.415 nan 8.310 nan 0.000 0.504 345 D N 0.583 120.987 120.400 0.007 0.000 2.312 345 D HA -0.020 4.620 4.640 0.000 0.000 0.211 345 D C 0.374 176.444 176.300 -0.383 0.000 0.964 345 D CA 0.916 54.794 54.000 -0.203 0.000 0.877 345 D CB -0.195 40.418 40.800 -0.312 0.000 0.924 345 D HN 0.644 nan 8.370 nan 0.000 0.515 346 Y N -0.478 119.809 120.300 -0.021 0.000 2.607 346 Y HA 0.345 4.895 4.550 0.000 0.000 0.266 346 Y C 1.627 177.495 175.900 -0.054 0.000 1.178 346 Y CA -0.231 57.847 58.100 -0.037 0.000 1.226 346 Y CB 0.696 39.128 38.460 -0.046 0.000 1.144 346 Y HN -0.070 nan 8.280 nan 0.000 0.528 347 G N 1.058 109.882 108.800 0.040 0.000 2.160 347 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 347 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 347 G C -0.332 174.556 174.900 -0.019 0.000 1.008 347 G CA -0.012 45.092 45.100 0.005 0.000 0.724 347 G HN 0.320 nan 8.290 nan 0.000 0.514 348 L N 0.701 121.904 121.223 -0.033 0.000 2.287 348 L HA 0.450 4.790 4.340 0.000 0.000 0.287 348 L C 0.862 177.696 176.870 -0.060 0.000 1.022 348 L CA -0.569 54.202 54.840 -0.116 0.000 0.814 348 L CB 1.497 43.399 42.059 -0.262 0.000 1.217 348 L HN 0.235 nan 8.230 nan 0.000 0.420 349 D N 0.953 121.323 120.400 -0.050 0.000 2.339 349 D HA 0.084 4.724 4.640 0.000 0.000 0.217 349 D C 1.284 177.576 176.300 -0.013 0.000 1.050 349 D CA 0.556 54.543 54.000 -0.021 0.000 0.856 349 D CB 0.702 41.494 40.800 -0.013 0.000 0.922 349 D HN 0.721 nan 8.370 nan 0.000 0.518 350 G N 0.383 109.165 108.800 -0.030 0.000 2.176 350 G HA2 -0.371 3.589 3.960 0.000 0.000 0.253 350 G HA3 -0.371 3.589 3.960 0.000 0.000 0.253 350 G C 1.235 176.131 174.900 -0.008 0.000 0.979 350 G CA 0.799 45.890 45.100 -0.016 0.000 0.641 350 G HN 0.657 nan 8.290 nan 0.000 0.530 351 S N 0.640 116.338 115.700 -0.002 0.000 2.469 351 S HA 0.013 4.484 4.470 0.000 0.000 0.238 351 S C 2.309 176.917 174.600 0.012 0.000 0.998 351 S CA 1.801 60.005 58.200 0.007 0.000 0.957 351 S CB -0.348 62.858 63.200 0.010 0.000 0.764 351 S HN 1.707 nan 8.310 nan 0.000 0.514 352 S N 0.963 116.679 115.700 0.026 0.000 2.603 352 S HA 0.227 4.697 4.470 0.000 0.000 0.220 352 S C 1.510 176.094 174.600 -0.028 0.000 0.967 352 S CA -0.001 58.225 58.200 0.043 0.000 0.920 352 S CB -0.825 62.505 63.200 0.218 0.000 0.773 352 S HN 0.550 nan 8.310 nan 0.000 0.529 353 I N 2.255 122.794 120.570 -0.052 0.000 2.179 353 I HA -0.066 4.104 4.170 0.000 0.000 0.242 353 I C -0.715 175.383 176.117 -0.032 0.000 1.088 353 I CA 0.905 62.149 61.300 -0.093 0.000 1.357 353 I CB -1.347 36.643 38.000 -0.017 0.000 1.051 353 I HN 0.241 nan 8.210 nan 0.000 0.409 354 P HA -0.228 nan 4.420 nan 0.000 0.216 354 P C 1.441 178.736 177.300 -0.009 0.000 1.153 354 P CA 2.035 65.140 63.100 0.008 0.000 0.858 354 P CB -0.056 31.649 31.700 0.007 0.000 0.789 355 A N -0.969 121.834 122.820 -0.028 0.000 1.930 355 A HA -0.139 4.181 4.320 0.000 0.000 0.217 355 A C 2.198 179.745 177.584 -0.061 0.000 1.175 355 A CA 1.303 53.312 52.037 -0.046 0.000 0.627 355 A CB -1.597 17.369 19.000 -0.056 0.000 0.815 355 A HN 0.120 nan 8.150 nan 0.000 0.443 356 L N -0.607 120.567 121.223 -0.082 0.000 2.083 356 L HA -0.155 4.185 4.340 0.000 0.000 0.209 356 L C 2.427 179.309 176.870 0.020 0.000 1.083 356 L CA 0.908 55.698 54.840 -0.084 0.000 0.752 356 L CB -0.478 41.413 42.059 -0.280 0.000 0.899 356 L HN 0.366 nan 8.230 nan 0.000 0.433 357 L N -0.595 120.657 121.223 0.049 0.000 2.141 357 L HA -0.182 4.158 4.340 0.000 0.000 0.209 357 L C 2.504 179.392 176.870 0.030 0.000 1.094 357 L CA 1.142 56.036 54.840 0.089 0.000 0.763 357 L CB -0.395 41.719 42.059 0.092 0.000 0.908 357 L HN 0.183 nan 8.230 nan 0.000 0.437 358 K N -0.233 120.164 120.400 -0.006 0.000 2.097 358 K HA -0.112 4.208 4.320 0.000 0.000 0.205 358 K C 2.203 178.753 176.600 -0.084 0.000 1.050 358 K CA 0.855 57.123 56.287 -0.032 0.000 0.938 358 K CB 0.127 32.606 32.500 -0.035 0.000 0.718 358 K HN 0.043 nan 8.250 nan 0.000 0.442 359 K N 0.757 121.088 120.400 -0.115 0.000 2.103 359 K HA -0.036 4.284 4.320 0.000 0.000 0.204 359 K C 2.055 178.480 176.600 -0.293 0.000 1.052 359 K CA 0.949 57.076 56.287 -0.266 0.000 0.945 359 K CB -0.197 32.182 32.500 -0.200 0.000 0.722 359 K HN 0.161 nan 8.250 nan 0.000 0.443 360 L N 0.769 121.960 121.223 -0.054 0.000 2.012 360 L HA -0.212 4.128 4.340 0.000 0.000 0.210 360 L C 2.581 179.470 176.870 0.032 0.000 1.073 360 L CA 1.452 56.322 54.840 0.049 0.000 0.748 360 L CB -0.370 41.758 42.059 0.115 0.000 0.891 360 L HN 0.295 nan 8.230 nan 0.000 0.431 361 E N 0.100 120.303 120.200 0.005 0.000 2.077 361 E HA -0.285 4.065 4.350 0.000 0.000 0.193 361 E C 2.128 178.733 176.600 0.009 0.000 0.989 361 E CA 1.273 57.683 56.400 0.016 0.000 0.800 361 E CB 0.027 29.733 29.700 0.009 0.000 0.746 361 E HN 0.383 nan 8.360 nan 0.000 0.452 362 E N -0.415 119.752 120.200 -0.055 0.000 2.118 362 E HA -0.210 4.140 4.350 0.000 0.000 0.195 362 E C 1.191 177.847 176.600 0.095 0.000 0.992 362 E CA 1.164 57.541 56.400 -0.038 0.000 0.804 362 E CB -0.060 29.550 29.700 -0.150 0.000 0.741 362 E HN 0.548 nan 8.360 nan 0.000 0.458 363 H N -1.777 117.329 119.070 0.059 0.000 2.526 363 H HA 0.187 4.743 4.556 0.000 0.000 0.274 363 H C 0.901 176.260 175.328 0.052 0.000 0.999 363 H CA -0.113 55.972 56.048 0.062 0.000 1.157 363 H CB 0.735 30.548 29.762 0.084 0.000 1.407 363 H HN 0.339 nan 8.280 nan 0.000 0.568 364 G N 1.542 110.432 108.800 0.150 0.000 2.160 364 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 364 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 364 G C 0.475 175.435 174.900 0.101 0.000 1.008 364 G CA 0.025 45.184 45.100 0.099 0.000 0.724 364 G HN 0.185 nan 8.290 nan 0.000 0.514 365 M N 2.000 121.671 119.600 0.119 0.000 3.443 365 M HA 0.233 4.714 4.480 0.000 0.000 0.228 365 M C 1.682 178.037 176.300 0.091 0.000 1.227 365 M CA 0.853 56.223 55.300 0.116 0.000 1.321 365 M CB -0.761 31.927 32.600 0.147 0.000 1.134 365 M HN 0.440 nan 8.290 nan 0.000 0.567 366 T N -3.112 111.489 114.554 0.077 0.000 3.040 366 T HA 0.209 4.559 4.350 0.000 0.000 0.250 366 T C 0.784 175.523 174.700 0.064 0.000 1.058 366 T CA 0.187 62.325 62.100 0.063 0.000 0.988 366 T CB 0.359 69.258 68.868 0.052 0.000 0.993 366 T HN 0.313 nan 8.240 nan 0.000 0.519 367 Q N 0.926 120.774 119.800 0.080 0.000 3.180 367 Q HA 0.526 4.866 4.340 0.000 0.000 0.317 367 Q C -0.946 175.135 176.000 0.134 0.000 0.824 367 Q CA -0.114 55.749 55.803 0.099 0.000 0.926 367 Q CB 0.532 29.329 28.738 0.100 0.000 1.487 367 Q HN 0.477 nan 8.270 nan 0.000 0.389 368 L N -0.200 121.081 121.223 0.095 0.000 2.468 368 L HA 0.833 5.173 4.340 0.000 0.000 0.254 368 L C 0.864 177.761 176.870 0.045 0.000 1.171 368 L CA -0.069 54.826 54.840 0.091 0.000 0.809 368 L CB 0.738 42.838 42.059 0.068 0.000 1.155 368 L HN 0.540 nan 8.230 nan 0.000 0.473 369 G N 0.502 109.319 108.800 0.027 0.000 2.707 369 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 369 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 369 G C 0.419 175.205 174.900 -0.190 0.000 1.315 369 G CA -0.006 45.066 45.100 -0.046 0.000 0.832 369 G HN 0.832 nan 8.290 nan 0.000 0.573 370 E N 0.064 120.151 120.200 -0.190 0.000 2.265 370 E HA -0.131 4.219 4.350 0.000 0.000 0.196 370 E C 1.259 177.586 176.600 -0.455 0.000 0.996 370 E CA 1.485 57.722 56.400 -0.273 0.000 0.832 370 E CB -0.151 29.458 29.700 -0.152 0.000 0.756 370 E HN 0.514 nan 8.360 nan 0.000 0.491 371 N N 0.622 119.119 118.700 -0.340 0.000 2.280 371 N HA -0.026 4.715 4.740 0.000 0.000 0.192 371 N C -0.438 174.974 175.510 -0.163 0.000 1.109 371 N CA 0.205 53.116 53.050 -0.231 0.000 0.855 371 N CB 0.044 38.475 38.487 -0.092 0.000 0.974 371 N HN 0.272 nan 8.380 nan 0.000 0.482 372 H N 0.734 119.816 119.070 0.020 0.000 2.770 372 H HA -0.117 4.439 4.556 0.000 0.000 0.309 372 H C -0.225 175.114 175.328 0.019 0.000 1.206 372 H CA 1.175 57.237 56.048 0.024 0.000 1.147 372 H CB -1.704 28.072 29.762 0.023 0.000 1.422 372 H HN 0.548 nan 8.280 nan 0.000 0.420 373 D N -0.403 120.030 120.400 0.056 0.000 2.500 373 D HA 0.134 4.774 4.640 0.000 0.000 0.217 373 D C 0.739 177.056 176.300 0.029 0.000 1.159 373 D CA -0.245 53.780 54.000 0.042 0.000 0.828 373 D CB 0.091 40.902 40.800 0.019 0.000 1.039 373 D HN 0.396 nan 8.370 nan 0.000 0.512 374 I N 2.835 123.422 120.570 0.028 0.000 2.256 374 I HA 0.119 4.290 4.170 0.000 0.000 0.294 374 I C 0.698 176.832 176.117 0.028 0.000 1.127 374 I CA -0.236 61.074 61.300 0.017 0.000 1.247 374 I CB 0.411 38.413 38.000 0.004 0.000 1.460 374 I HN -0.038 nan 8.210 nan 0.000 0.511 375 T N 2.027 116.598 114.554 0.028 0.000 2.771 375 T HA 0.334 4.684 4.350 0.000 0.000 0.290 375 T C 1.359 176.078 174.700 0.032 0.000 1.005 375 T CA -0.681 61.440 62.100 0.034 0.000 0.944 375 T CB 1.159 70.046 68.868 0.032 0.000 1.147 375 T HN 0.358 nan 8.240 nan 0.000 0.534 376 L N 0.849 122.096 121.223 0.039 0.000 2.131 376 L HA -0.058 4.283 4.340 0.000 0.000 0.210 376 L C 2.772 179.671 176.870 0.048 0.000 1.092 376 L CA 1.588 56.457 54.840 0.049 0.000 0.759 376 L CB -0.750 41.339 42.059 0.051 0.000 0.903 376 L HN 0.824 nan 8.230 nan 0.000 0.435 377 D N -0.122 120.301 120.400 0.038 0.000 2.178 377 D HA -0.137 4.503 4.640 0.000 0.000 0.202 377 D C 2.045 178.363 176.300 0.030 0.000 0.974 377 D CA 1.136 55.158 54.000 0.036 0.000 0.841 377 D CB -0.476 40.342 40.800 0.030 0.000 0.953 377 D HN 0.229 nan 8.370 nan 0.000 0.478 378 V N 1.051 120.976 119.914 0.019 0.000 2.323 378 V HA -0.190 3.930 4.120 0.000 0.000 0.244 378 V C 2.825 178.908 176.094 -0.019 0.000 1.041 378 V CA 1.677 63.980 62.300 0.005 0.000 1.025 378 V CB -0.635 31.189 31.823 0.002 0.000 0.656 378 V HN 0.194 nan 8.190 nan 0.000 0.451 379 S N -0.439 115.243 115.700 -0.030 0.000 2.370 379 S HA -0.252 4.218 4.470 0.000 0.000 0.226 379 S C 2.112 176.684 174.600 -0.047 0.000 1.033 379 S CA 1.851 59.986 58.200 -0.108 0.000 1.011 379 S CB -0.412 62.748 63.200 -0.066 0.000 0.852 379 S HN 0.527 nan 8.310 nan 0.000 0.457 380 R N 1.136 121.683 120.500 0.078 0.000 2.083 380 R HA -0.079 4.261 4.340 0.000 0.000 0.237 380 R C 2.493 178.861 176.300 0.113 0.000 1.137 380 R CA 1.569 57.759 56.100 0.150 0.000 0.951 380 R CB -0.205 30.159 30.300 0.107 0.000 0.851 380 R HN 0.260 nan 8.270 nan 0.000 0.434 381 R N 0.283 120.817 120.500 0.056 0.000 2.081 381 R HA -0.090 4.250 4.340 0.000 0.000 0.235 381 R C 2.285 178.608 176.300 0.038 0.000 1.131 381 R CA 1.675 57.802 56.100 0.046 0.000 0.960 381 R CB -0.230 30.087 30.300 0.029 0.000 0.856 381 R HN 0.287 nan 8.270 nan 0.000 0.436 382 I N -0.415 120.148 120.570 -0.012 0.000 2.179 382 I HA -0.296 3.875 4.170 0.000 0.000 0.242 382 I C 1.762 177.885 176.117 0.011 0.000 1.088 382 I CA 1.197 62.469 61.300 -0.048 0.000 1.357 382 I CB -0.332 37.575 38.000 -0.153 0.000 1.051 382 I HN 0.186 nan 8.210 nan 0.000 0.409 383 Y N 0.836 121.152 120.300 0.027 0.000 2.181 383 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 383 Y C 2.597 178.517 175.900 0.034 0.000 1.146 383 Y CA 1.567 59.684 58.100 0.028 0.000 1.164 383 Y CB -0.673 37.806 38.460 0.032 0.000 0.982 383 Y HN 0.181 nan 8.280 nan 0.000 0.515 384 E N 0.066 120.385 120.200 0.199 0.000 2.077 384 E HA -0.157 4.193 4.350 0.000 0.000 0.193 384 E C 2.262 178.926 176.600 0.107 0.000 0.989 384 E CA 1.287 57.763 56.400 0.126 0.000 0.800 384 E CB -0.372 29.384 29.700 0.094 0.000 0.746 384 E HN 0.314 nan 8.360 nan 0.000 0.452 385 A N 0.186 123.064 122.820 0.097 0.000 2.067 385 A HA 0.078 4.398 4.320 0.000 0.000 0.219 385 A C 2.171 179.827 177.584 0.120 0.000 1.158 385 A CA 1.449 53.539 52.037 0.090 0.000 0.661 385 A CB -0.493 18.546 19.000 0.066 0.000 0.801 385 A HN 0.316 nan 8.150 nan 0.000 0.452 386 A N -0.634 122.262 122.820 0.126 0.000 2.251 386 A HA 0.248 4.568 4.320 0.000 0.000 0.209 386 A C 1.279 178.981 177.584 0.197 0.000 1.187 386 A CA -0.318 51.799 52.037 0.133 0.000 0.823 386 A CB -0.196 18.867 19.000 0.104 0.000 0.846 386 A HN 0.525 nan 8.150 nan 0.000 0.486 387 R N 0.000 120.605 120.500 0.174 0.000 2.786 387 R HA 0.000 4.340 4.340 0.000 0.000 0.208 387 R CA 0.000 56.182 56.100 0.136 0.000 0.921 387 R CB 0.000 30.348 30.300 0.080 0.000 0.687 387 R HN 0.000 nan 8.270 nan 0.000 0.535