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 2f16_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.512 177.584 -0.119 0.000 1.274 6 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 6 A CB 0.000 18.955 19.000 -0.074 0.000 0.831 7 G N -0.912 107.738 108.800 -0.250 0.000 2.615 7 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.213 7 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.213 7 G C 0.823 175.525 174.900 -0.330 0.000 1.135 7 G CA 1.471 46.409 45.100 -0.270 0.000 0.772 7 G HN 0.482 nan 8.290 nan 0.000 0.542 8 Y N 1.034 121.214 120.300 -0.200 0.000 2.529 8 Y HA 0.032 4.582 4.550 -0.000 0.000 0.290 8 Y C 1.994 177.824 175.900 -0.116 0.000 1.177 8 Y CA -0.232 57.698 58.100 -0.284 0.000 1.305 8 Y CB 0.129 38.513 38.460 -0.127 0.000 1.047 8 Y HN 0.382 nan 8.280 nan 0.000 0.522 9 D N -0.199 120.256 120.400 0.092 0.000 2.379 9 D HA -0.105 4.535 4.640 -0.000 0.000 0.243 9 D C 0.977 177.389 176.300 0.187 0.000 1.088 9 D CA 0.453 54.534 54.000 0.135 0.000 0.925 9 D CB -0.052 40.833 40.800 0.142 0.000 0.888 9 D HN 0.336 nan 8.370 nan 0.000 0.529 10 R N -1.031 119.556 120.500 0.144 0.000 2.509 10 R HA 0.197 4.537 4.340 -0.000 0.000 0.297 10 R C 0.935 177.487 176.300 0.420 0.000 0.951 10 R CA -0.194 56.044 56.100 0.230 0.000 1.103 10 R CB 0.286 30.655 30.300 0.116 0.000 1.283 10 R HN 0.406 nan 8.270 nan 0.000 0.534 11 H N 0.197 119.374 119.070 0.179 0.000 2.594 11 H HA 0.229 4.785 4.556 -0.000 0.000 0.274 11 H C 0.981 176.360 175.328 0.086 0.000 0.982 11 H CA 0.056 56.191 56.048 0.146 0.000 1.228 11 H CB 0.890 30.742 29.762 0.151 0.000 1.447 11 H HN 0.023 nan 8.280 nan 0.000 0.485 12 I N -0.450 120.240 120.570 0.199 0.000 3.023 12 I HA 0.404 4.574 4.170 -0.000 0.000 0.312 12 I C 0.917 177.070 176.117 0.059 0.000 1.056 12 I CA -1.015 60.345 61.300 0.099 0.000 1.033 12 I CB 1.895 39.935 38.000 0.067 0.000 1.233 12 I HN -0.058 nan 8.210 nan 0.000 0.462 13 T N -1.065 113.495 114.554 0.011 0.000 3.560 13 T HA 0.386 4.736 4.350 -0.000 0.000 0.350 13 T C 0.656 175.277 174.700 -0.133 0.000 1.264 13 T CA 0.772 62.841 62.100 -0.052 0.000 0.924 13 T CB 0.281 69.114 68.868 -0.058 0.000 1.997 13 T HN 0.950 nan 8.240 nan 0.000 0.553 14 E N -0.378 119.831 120.200 0.014 0.000 3.948 14 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 14 E C -0.826 175.786 176.600 0.019 0.000 1.198 14 E CA 1.908 58.311 56.400 0.004 0.000 2.232 14 E CB -1.056 28.635 29.700 -0.016 0.000 1.824 14 E HN 0.557 nan 8.360 nan 0.000 0.346 15 F N -1.402 118.562 119.950 0.024 0.000 2.641 15 F HA 0.245 4.772 4.527 -0.000 0.000 0.308 15 F C 0.856 176.671 175.800 0.025 0.000 1.105 15 F CA 0.077 58.080 58.000 0.004 0.000 0.964 15 F CB 1.688 40.688 39.000 0.000 0.000 1.294 15 F HN 0.190 nan 8.300 nan 0.000 0.442 16 S N 0.962 116.808 115.700 0.243 0.000 2.433 16 S HA 0.120 4.590 4.470 -0.000 0.000 0.216 16 S C 1.321 176.005 174.600 0.139 0.000 1.031 16 S CA 0.333 58.649 58.200 0.192 0.000 0.931 16 S CB -0.103 63.230 63.200 0.222 0.000 0.875 16 S HN 0.630 nan 8.310 nan 0.000 0.553 17 K N 2.195 122.569 120.400 -0.044 0.000 2.361 17 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 17 K C 0.927 177.524 176.600 -0.005 0.000 1.039 17 K CA 0.619 56.896 56.287 -0.017 0.000 1.001 17 K CB -0.150 32.341 32.500 -0.015 0.000 0.795 17 K HN 0.611 nan 8.250 nan 0.000 0.495 18 S N 1.199 116.896 115.700 -0.005 0.000 3.243 18 S HA -0.225 4.245 4.470 -0.000 0.000 0.266 18 S C 1.113 175.703 174.600 -0.016 0.000 0.540 18 S CA 0.415 58.574 58.200 -0.069 0.000 1.320 18 S CB -2.333 60.757 63.200 -0.183 0.000 0.710 18 S HN 0.537 nan 8.310 nan 0.000 0.316 19 G N 0.336 109.117 108.800 -0.032 0.000 2.481 19 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.328 19 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.328 19 G C 0.272 175.226 174.900 0.089 0.000 0.890 19 G CA 1.064 46.113 45.100 -0.086 0.000 0.833 19 G HN 0.838 nan 8.290 nan 0.000 0.509 20 R N -1.508 119.020 120.500 0.047 0.000 2.828 20 R HA 0.719 5.059 4.340 -0.000 0.000 0.264 20 R C -0.073 176.130 176.300 -0.161 0.000 1.022 20 R CA -0.992 55.038 56.100 -0.118 0.000 1.021 20 R CB 1.303 31.360 30.300 -0.405 0.000 1.163 20 R HN 0.118 nan 8.270 nan 0.000 0.494 21 L N 3.027 124.103 121.223 -0.244 0.000 2.408 21 L HA 0.274 4.614 4.340 -0.000 0.000 0.257 21 L C 0.051 176.740 176.870 -0.302 0.000 1.053 21 L CA -0.415 54.293 54.840 -0.220 0.000 0.922 21 L CB 0.668 42.641 42.059 -0.143 0.000 1.261 21 L HN 0.710 nan 8.230 nan 0.000 0.458 22 Y N 0.198 120.380 120.300 -0.198 0.000 2.193 22 Y HA -0.278 4.272 4.550 -0.000 0.000 0.285 22 Y C 2.482 177.972 175.900 -0.683 0.000 1.166 22 Y CA 1.321 59.109 58.100 -0.520 0.000 1.181 22 Y CB -0.058 38.066 38.460 -0.560 0.000 0.976 22 Y HN 0.559 nan 8.280 nan 0.000 0.520 23 Q N -0.348 119.345 119.800 -0.179 0.000 2.170 23 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 23 Q C 2.516 178.531 176.000 0.023 0.000 0.976 23 Q CA 1.354 57.132 55.803 -0.042 0.000 0.858 23 Q CB -0.674 28.089 28.738 0.042 0.000 0.907 23 Q HN 0.415 nan 8.270 nan 0.000 0.433 24 V N 1.048 120.970 119.914 0.014 0.000 2.453 24 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 24 V C 2.074 178.333 176.094 0.275 0.000 1.048 24 V CA 1.573 63.951 62.300 0.129 0.000 1.049 24 V CB -0.404 31.493 31.823 0.122 0.000 0.672 24 V HN 0.367 nan 8.190 nan 0.000 0.457 25 E N -0.573 119.698 120.200 0.120 0.000 2.072 25 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 25 E C 2.226 179.055 176.600 0.383 0.000 0.985 25 E CA 1.473 57.981 56.400 0.181 0.000 0.801 25 E CB -0.196 29.520 29.700 0.026 0.000 0.750 25 E HN 0.632 nan 8.360 nan 0.000 0.452 26 Y N 0.423 120.852 120.300 0.215 0.000 2.293 26 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 26 Y C 2.347 178.338 175.900 0.151 0.000 1.137 26 Y CA 0.421 58.623 58.100 0.169 0.000 1.202 26 Y CB -1.069 37.476 38.460 0.143 0.000 0.990 26 Y HN 0.026 nan 8.280 nan 0.000 0.537 27 A N -0.407 122.590 122.820 0.296 0.000 1.933 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 27 A C 2.065 179.725 177.584 0.128 0.000 1.175 27 A CA 1.174 53.303 52.037 0.153 0.000 0.628 27 A CB -1.291 17.751 19.000 0.071 0.000 0.814 27 A HN 0.342 nan 8.150 nan 0.000 0.444 28 F N -0.073 119.942 119.950 0.107 0.000 2.171 28 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 28 F C 2.304 178.152 175.800 0.081 0.000 1.090 28 F CA 1.887 59.937 58.000 0.084 0.000 1.293 28 F CB -0.030 39.014 39.000 0.074 0.000 1.013 28 F HN 0.062 nan 8.300 nan 0.000 0.486 29 K N 0.514 121.094 120.400 0.300 0.000 2.057 29 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 29 K C 2.162 178.834 176.600 0.119 0.000 1.049 29 K CA 1.255 57.654 56.287 0.186 0.000 0.931 29 K CB -0.867 31.729 32.500 0.160 0.000 0.714 29 K HN 0.149 nan 8.250 nan 0.000 0.440 30 A N 0.140 123.025 122.820 0.108 0.000 1.978 30 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 30 A C 2.104 179.715 177.584 0.045 0.000 1.170 30 A CA 2.495 54.570 52.037 0.063 0.000 0.636 30 A CB -1.383 17.650 19.000 0.055 0.000 0.810 30 A HN 0.574 nan 8.150 nan 0.000 0.448 31 T N -2.379 112.201 114.554 0.043 0.000 2.946 31 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 31 T C 1.263 175.974 174.700 0.018 0.000 1.104 31 T CA 1.559 63.671 62.100 0.020 0.000 1.114 31 T CB -0.437 68.435 68.868 0.005 0.000 0.867 31 T HN 0.421 nan 8.240 nan 0.000 0.513 32 N N 0.772 119.492 118.700 0.032 0.000 2.236 32 N HA 0.075 4.815 4.740 -0.000 0.000 0.196 32 N C 1.161 176.670 175.510 -0.001 0.000 1.114 32 N CA 0.041 53.099 53.050 0.013 0.000 0.859 32 N CB -0.136 38.370 38.487 0.031 0.000 0.982 32 N HN 0.589 nan 8.380 nan 0.000 0.493 33 Q N 1.126 120.931 119.800 0.008 0.000 2.437 33 Q HA -0.051 4.289 4.340 -0.000 0.000 0.177 33 Q C -0.299 175.695 176.000 -0.009 0.000 0.839 33 Q CA 0.680 56.486 55.803 0.007 0.000 1.094 33 Q CB -0.827 27.922 28.738 0.020 0.000 1.116 33 Q HN 0.291 nan 8.270 nan 0.000 0.542 34 N N -0.488 118.173 118.700 -0.064 0.000 2.815 34 N HA 0.094 4.834 4.740 -0.000 0.000 0.212 34 N C -1.404 174.065 175.510 -0.069 0.000 1.306 34 N CA -0.142 52.879 53.050 -0.048 0.000 1.744 34 N CB 0.345 38.816 38.487 -0.026 0.000 1.438 34 N HN 0.072 nan 8.380 nan 0.000 0.632 35 I N 0.568 121.070 120.570 -0.114 0.000 2.646 35 I HA 0.419 4.589 4.170 -0.000 0.000 0.299 35 I C -0.527 175.531 176.117 -0.098 0.000 1.036 35 I CA -0.806 60.416 61.300 -0.130 0.000 1.074 35 I CB 1.845 39.695 38.000 -0.250 0.000 1.258 35 I HN 0.063 nan 8.210 nan 0.000 0.430 36 N N 3.068 121.727 118.700 -0.068 0.000 2.384 36 N HA 0.639 5.379 4.740 -0.000 0.000 0.301 36 N C -1.140 174.333 175.510 -0.062 0.000 1.133 36 N CA -0.402 52.620 53.050 -0.046 0.000 0.853 36 N CB 2.310 40.793 38.487 -0.006 0.000 1.241 36 N HN 0.716 nan 8.380 nan 0.000 0.502 37 S N -0.184 115.484 115.700 -0.053 0.000 2.607 37 S HA 0.816 5.286 4.470 -0.000 0.000 0.273 37 S C -1.216 173.357 174.600 -0.046 0.000 1.148 37 S CA -0.818 57.348 58.200 -0.056 0.000 0.833 37 S CB 1.761 64.925 63.200 -0.059 0.000 1.130 37 S HN 0.479 nan 8.310 nan 0.000 0.470 38 L N -1.910 119.289 121.223 -0.040 0.000 2.582 38 L HA 1.069 5.409 4.340 -0.000 0.000 0.257 38 L C -1.022 175.833 176.870 -0.025 0.000 0.974 38 L CA -0.898 53.922 54.840 -0.034 0.000 0.851 38 L CB 1.231 43.288 42.059 -0.004 0.000 1.424 38 L HN 1.307 nan 8.230 nan 0.000 0.412 39 A N 1.366 124.166 122.820 -0.033 0.000 2.449 39 A HA 0.973 5.293 4.320 -0.000 0.000 0.302 39 A C -0.793 176.782 177.584 -0.014 0.000 1.048 39 A CA -0.109 51.917 52.037 -0.018 0.000 0.708 39 A CB 1.881 20.865 19.000 -0.028 0.000 1.274 39 A HN 1.991 nan 8.150 nan 0.000 0.410 40 V N -0.822 119.087 119.914 -0.008 0.000 3.130 40 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 40 V C -0.602 175.464 176.094 -0.047 0.000 1.158 40 V CA -1.225 61.049 62.300 -0.043 0.000 1.029 40 V CB 1.861 33.634 31.823 -0.083 0.000 1.057 40 V HN 0.903 nan 8.190 nan 0.000 0.436 41 R N 1.030 121.486 120.500 -0.074 0.000 2.445 41 R HA 0.701 5.041 4.340 -0.000 0.000 0.308 41 R C 0.457 176.713 176.300 -0.075 0.000 0.961 41 R CA -0.040 56.031 56.100 -0.047 0.000 0.862 41 R CB 2.025 32.309 30.300 -0.027 0.000 1.144 41 R HN 1.128 nan 8.270 nan 0.000 0.447 42 G N 0.965 109.747 108.800 -0.031 0.000 2.531 42 G HA2 0.024 3.983 3.960 -0.000 0.000 0.253 42 G HA3 0.024 3.983 3.960 -0.000 0.000 0.253 42 G C 0.330 175.225 174.900 -0.008 0.000 1.439 42 G CA -0.309 44.776 45.100 -0.025 0.000 1.056 42 G HN 0.509 nan 8.290 nan 0.000 0.555 43 K N -0.855 119.553 120.400 0.013 0.000 2.186 43 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 43 K C 0.274 176.896 176.600 0.037 0.000 1.052 43 K CA 1.475 57.773 56.287 0.019 0.000 0.965 43 K CB 0.243 32.757 32.500 0.023 0.000 0.746 43 K HN 0.536 nan 8.250 nan 0.000 0.457 44 D N -0.659 119.776 120.400 0.057 0.000 2.996 44 D HA 0.074 4.714 4.640 -0.000 0.000 0.343 44 D C -0.538 175.816 176.300 0.090 0.000 1.574 44 D CA -0.612 53.430 54.000 0.070 0.000 0.773 44 D CB -0.924 39.922 40.800 0.075 0.000 1.241 44 D HN 0.195 nan 8.370 nan 0.000 0.469 45 C N -1.726 117.623 119.300 0.082 0.000 3.321 45 C HA 0.943 5.403 4.460 -0.000 0.000 0.329 45 C C -0.869 174.151 174.990 0.050 0.000 1.394 45 C CA -0.482 58.584 59.018 0.080 0.000 1.291 45 C CB 1.569 29.394 27.740 0.141 0.000 1.606 45 C HN 0.150 nan 8.230 nan 0.000 0.463 46 T N 1.323 115.895 114.554 0.030 0.000 2.921 46 T HA 0.691 5.041 4.350 -0.000 0.000 0.297 46 T C -0.797 173.909 174.700 0.009 0.000 1.013 46 T CA -0.366 61.751 62.100 0.028 0.000 0.990 46 T CB 1.614 70.513 68.868 0.051 0.000 1.023 46 T HN 0.883 nan 8.240 nan 0.000 0.447 47 V N 3.077 122.999 119.914 0.014 0.000 2.680 47 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 47 V C -0.398 175.708 176.094 0.020 0.000 1.052 47 V CA -0.935 61.368 62.300 0.006 0.000 0.908 47 V CB 1.956 33.803 31.823 0.041 0.000 1.001 47 V HN 0.829 nan 8.190 nan 0.000 0.431 48 V N 2.175 122.099 119.914 0.017 0.000 2.525 48 V HA 0.750 4.870 4.120 -0.000 0.000 0.299 48 V C -0.971 175.120 176.094 -0.005 0.000 1.034 48 V CA -0.602 61.708 62.300 0.016 0.000 0.863 48 V CB 1.470 33.317 31.823 0.041 0.000 0.999 48 V HN 0.594 nan 8.190 nan 0.000 0.423 49 I N 3.758 124.317 120.570 -0.019 0.000 2.493 49 I HA 0.827 4.997 4.170 -0.000 0.000 0.298 49 I C 0.229 176.301 176.117 -0.075 0.000 0.998 49 I CA 0.230 61.498 61.300 -0.053 0.000 1.137 49 I CB 2.060 40.028 38.000 -0.054 0.000 1.310 49 I HN 0.935 nan 8.210 nan 0.000 0.445 50 S N 4.479 120.114 115.700 -0.108 0.000 2.543 50 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 50 S C -1.193 173.313 174.600 -0.157 0.000 1.148 50 S CA -0.757 57.377 58.200 -0.110 0.000 0.914 50 S CB 1.012 64.175 63.200 -0.061 0.000 1.096 50 S HN 0.546 nan 8.310 nan 0.000 0.471 51 Q N 2.461 122.163 119.800 -0.162 0.000 2.337 51 Q HA 0.217 4.557 4.340 -0.000 0.000 0.270 51 Q C -0.439 175.500 176.000 -0.101 0.000 1.002 51 Q CA 0.312 56.018 55.803 -0.162 0.000 0.888 51 Q CB 0.662 29.348 28.738 -0.086 0.000 1.222 51 Q HN 0.442 nan 8.270 nan 0.000 0.400 52 K N 3.024 123.380 120.400 -0.073 0.000 2.394 52 K HA 0.276 4.596 4.320 -0.000 0.000 0.260 52 K C -1.214 175.390 176.600 0.007 0.000 0.967 52 K CA -0.470 55.806 56.287 -0.017 0.000 0.855 52 K CB 0.697 33.189 32.500 -0.014 0.000 1.101 52 K HN 0.356 nan 8.250 nan 0.000 0.433 53 K N 3.429 123.840 120.400 0.018 0.000 2.450 53 K HA 0.310 4.630 4.320 -0.000 0.000 0.257 53 K C -1.081 175.543 176.600 0.040 0.000 0.953 53 K CA -0.888 55.416 56.287 0.027 0.000 0.844 53 K CB 2.230 34.739 32.500 0.015 0.000 1.103 53 K HN 0.229 nan 8.250 nan 0.000 0.429 54 V N 5.270 125.205 119.914 0.036 0.000 2.257 54 V HA 0.115 4.235 4.120 -0.000 0.000 0.269 54 V C -0.955 175.155 176.094 0.028 0.000 1.040 54 V CA -1.120 61.201 62.300 0.034 0.000 0.813 54 V CB 0.530 32.369 31.823 0.028 0.000 1.065 54 V HN 0.788 nan 8.190 nan 0.000 0.457 55 P HA -0.062 nan 4.420 nan 0.000 0.210 55 P C 0.431 177.742 177.300 0.019 0.000 1.192 55 P CA 0.626 63.739 63.100 0.022 0.000 0.913 55 P CB 0.267 31.981 31.700 0.022 0.000 0.774 56 D N 0.369 120.781 120.400 0.019 0.000 2.455 56 D HA -0.024 4.616 4.640 -0.000 0.000 0.241 56 D C 1.087 177.395 176.300 0.013 0.000 1.138 56 D CA 0.257 54.266 54.000 0.015 0.000 0.877 56 D CB 0.967 41.776 40.800 0.014 0.000 1.187 56 D HN 0.078 nan 8.370 nan 0.000 0.451 57 K N 2.936 123.343 120.400 0.011 0.000 2.296 57 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 57 K C 1.642 178.246 176.600 0.008 0.000 1.048 57 K CA 0.372 56.665 56.287 0.009 0.000 0.966 57 K CB 0.306 32.811 32.500 0.008 0.000 0.754 57 K HN 0.444 nan 8.250 nan 0.000 0.466 58 L N 1.352 122.580 121.223 0.007 0.000 2.610 58 L HA 0.060 4.400 4.340 -0.000 0.000 0.232 58 L C 0.758 177.631 176.870 0.005 0.000 1.149 58 L CA 0.065 54.908 54.840 0.006 0.000 0.872 58 L CB -0.186 41.876 42.059 0.006 0.000 0.992 58 L HN 0.099 nan 8.230 nan 0.000 0.447 59 L N -0.171 121.057 121.223 0.007 0.000 2.421 59 L HA 0.157 4.497 4.340 -0.000 0.000 0.263 59 L C 0.231 177.103 176.870 0.004 0.000 1.122 59 L CA -0.334 54.510 54.840 0.006 0.000 0.804 59 L CB 0.755 42.819 42.059 0.010 0.000 1.150 59 L HN -0.099 nan 8.230 nan 0.000 0.457 60 D N 2.310 122.710 120.400 -0.000 0.000 2.479 60 D HA 0.204 4.844 4.640 -0.000 0.000 0.218 60 D C -1.742 174.555 176.300 -0.004 0.000 1.131 60 D CA -2.167 51.831 54.000 -0.002 0.000 0.916 60 D CB 1.276 42.073 40.800 -0.005 0.000 1.022 60 D HN 0.110 nan 8.370 nan 0.000 0.515 61 P HA -0.220 nan 4.420 nan 0.000 0.219 61 P C 1.233 178.528 177.300 -0.009 0.000 1.151 61 P CA 1.748 64.848 63.100 0.000 0.000 0.850 61 P CB 0.041 31.744 31.700 0.005 0.000 0.784 62 T N -5.274 109.273 114.554 -0.012 0.000 3.035 62 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 62 T C 1.410 176.090 174.700 -0.034 0.000 1.109 62 T CA 1.547 63.636 62.100 -0.019 0.000 1.119 62 T CB -1.264 67.596 68.868 -0.014 0.000 0.900 62 T HN 0.237 nan 8.240 nan 0.000 0.503 63 T N -0.826 113.707 114.554 -0.035 0.000 3.145 63 T HA 0.403 4.753 4.350 -0.000 0.000 0.255 63 T C 0.231 174.886 174.700 -0.075 0.000 1.039 63 T CA -0.503 61.566 62.100 -0.052 0.000 0.928 63 T CB -0.144 68.701 68.868 -0.038 0.000 1.029 63 T HN 0.176 nan 8.240 nan 0.000 0.554 64 V N 2.263 122.142 119.914 -0.059 0.000 2.288 64 V HA 0.645 4.765 4.120 -0.000 0.000 0.266 64 V C -0.057 175.994 176.094 -0.073 0.000 1.048 64 V CA -0.409 61.857 62.300 -0.056 0.000 0.842 64 V CB 0.343 32.173 31.823 0.013 0.000 1.064 64 V HN 0.517 nan 8.190 nan 0.000 0.472 65 S N 3.336 118.910 115.700 -0.210 0.000 2.564 65 S HA 0.697 5.167 4.470 -0.000 0.000 0.274 65 S C -0.729 173.582 174.600 -0.482 0.000 1.124 65 S CA -0.334 57.725 58.200 -0.235 0.000 0.869 65 S CB 1.592 64.623 63.200 -0.282 0.000 1.105 65 S HN 0.510 nan 8.310 nan 0.000 0.472 66 Y N 1.741 121.878 120.300 -0.271 0.000 2.626 66 Y HA 0.521 5.071 4.550 -0.000 0.000 0.248 66 Y C 0.043 175.796 175.900 -0.245 0.000 1.147 66 Y CA -0.218 57.753 58.100 -0.214 0.000 1.219 66 Y CB 0.577 39.007 38.460 -0.050 0.000 1.279 66 Y HN 0.436 nan 8.280 nan 0.000 0.541 67 I N 0.374 120.776 120.570 -0.280 0.000 2.498 67 I HA 0.355 4.525 4.170 -0.000 0.000 0.301 67 I C -1.033 174.861 176.117 -0.370 0.000 0.984 67 I CA -0.549 60.674 61.300 -0.128 0.000 1.204 67 I CB 1.370 39.372 38.000 0.004 0.000 1.362 67 I HN -0.151 nan 8.210 nan 0.000 0.471 68 F N 3.272 123.242 119.950 0.033 0.000 2.588 68 F HA 0.368 4.895 4.527 -0.000 0.000 0.310 68 F C -0.461 175.366 175.800 0.045 0.000 1.082 68 F CA -0.672 57.345 58.000 0.029 0.000 0.929 68 F CB 1.567 40.555 39.000 -0.021 0.000 1.254 68 F HN 0.217 nan 8.300 nan 0.000 0.455 69 C N 4.469 123.951 119.300 0.303 0.000 2.168 69 C HA 0.317 4.777 4.460 -0.000 0.000 0.333 69 C C 1.821 176.900 174.990 0.148 0.000 1.106 69 C CA -0.579 58.588 59.018 0.248 0.000 1.574 69 C CB -1.259 26.652 27.740 0.285 0.000 2.055 69 C HN 0.627 nan 8.230 nan 0.000 0.473 70 I N 2.275 122.881 120.570 0.060 0.000 2.233 70 I HA -0.025 4.145 4.170 -0.000 0.000 0.243 70 I C 1.496 177.637 176.117 0.041 0.000 1.093 70 I CA 1.458 62.787 61.300 0.047 0.000 1.380 70 I CB -0.854 37.172 38.000 0.044 0.000 1.067 70 I HN 0.727 nan 8.210 nan 0.000 0.413 71 S N -0.954 114.771 115.700 0.042 0.000 2.656 71 S HA 0.410 4.880 4.470 -0.000 0.000 0.273 71 S C 0.533 175.190 174.600 0.095 0.000 1.168 71 S CA -0.761 57.472 58.200 0.054 0.000 0.817 71 S CB 2.255 65.467 63.200 0.021 0.000 1.146 71 S HN 0.038 nan 8.310 nan 0.000 0.475 72 R N 0.768 121.325 120.500 0.095 0.000 2.185 72 R HA -0.106 4.234 4.340 -0.000 0.000 0.247 72 R C 1.819 178.206 176.300 0.145 0.000 1.159 72 R CA 2.983 59.154 56.100 0.119 0.000 0.988 72 R CB -1.138 29.219 30.300 0.094 0.000 0.871 72 R HN 0.914 nan 8.270 nan 0.000 0.458 73 T N -3.752 110.868 114.554 0.109 0.000 2.971 73 T HA 0.345 4.695 4.350 -0.000 0.000 0.252 73 T C 0.742 175.480 174.700 0.064 0.000 1.022 73 T CA -0.266 61.899 62.100 0.109 0.000 0.980 73 T CB 0.131 69.045 68.868 0.077 0.000 1.044 73 T HN 0.059 nan 8.240 nan 0.000 0.501 74 I N 1.960 122.526 120.570 -0.007 0.000 2.392 74 I HA 0.652 4.822 4.170 -0.000 0.000 0.295 74 I C 0.477 176.381 176.117 -0.356 0.000 0.985 74 I CA -1.099 60.135 61.300 -0.110 0.000 1.221 74 I CB 1.705 39.666 38.000 -0.065 0.000 1.366 74 I HN 0.237 nan 8.210 nan 0.000 0.467 75 G N 6.293 114.651 108.800 -0.735 0.000 2.495 75 G HA2 0.716 4.676 3.960 -0.000 0.000 0.318 75 G HA3 0.716 4.676 3.960 -0.000 0.000 0.318 75 G C -1.156 173.399 174.900 -0.574 0.000 1.257 75 G CA -0.591 43.611 45.100 -1.496 0.000 0.962 75 G HN 0.542 nan 8.290 nan 0.000 0.483 76 M N 3.126 122.523 119.600 -0.338 0.000 2.267 76 M HA 0.570 5.050 4.480 -0.000 0.000 0.289 76 M C -1.702 174.565 176.300 -0.055 0.000 1.043 76 M CA -0.884 54.267 55.300 -0.249 0.000 0.928 76 M CB 2.199 34.625 32.600 -0.289 0.000 1.613 76 M HN 0.464 nan 8.290 nan 0.000 0.450 77 V N 6.023 125.874 119.914 -0.105 0.000 2.581 77 V HA 0.770 4.890 4.120 -0.000 0.000 0.303 77 V C -1.308 174.788 176.094 0.005 0.000 1.041 77 V CA -0.329 61.985 62.300 0.024 0.000 0.907 77 V CB 2.106 33.928 31.823 -0.001 0.000 0.994 77 V HN 0.731 nan 8.190 nan 0.000 0.442 78 V N 5.449 125.454 119.914 0.151 0.000 2.628 78 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 78 V C -0.436 175.728 176.094 0.118 0.000 1.045 78 V CA -0.767 61.611 62.300 0.130 0.000 0.905 78 V CB 2.031 34.001 31.823 0.245 0.000 0.997 78 V HN 0.962 nan 8.190 nan 0.000 0.436 79 N N 2.607 121.326 118.700 0.032 0.000 2.564 79 N HA 0.747 5.487 4.740 -0.000 0.000 0.248 79 N C -0.006 175.507 175.510 0.005 0.000 0.986 79 N CA 0.250 53.287 53.050 -0.022 0.000 0.921 79 N CB 1.661 40.126 38.487 -0.036 0.000 1.136 79 N HN 1.173 nan 8.380 nan 0.000 0.509 80 G N 1.851 110.666 108.800 0.025 0.000 2.352 80 G HA2 0.060 4.020 3.960 -0.000 0.000 0.302 80 G HA3 0.060 4.020 3.960 -0.000 0.000 0.302 80 G C -3.197 171.795 174.900 0.153 0.000 1.370 80 G CA -1.034 44.100 45.100 0.057 0.000 0.918 80 G HN 0.169 nan 8.290 nan 0.000 0.610 81 P HA 0.150 nan 4.420 nan 0.000 0.263 81 P C 1.113 178.522 177.300 0.182 0.000 1.175 81 P CA -0.229 62.959 63.100 0.146 0.000 0.761 81 P CB 0.682 32.426 31.700 0.074 0.000 0.794 82 I N 7.385 128.068 120.570 0.189 0.000 2.264 82 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 82 I C -0.788 175.351 176.117 0.037 0.000 1.111 82 I CA 1.671 63.010 61.300 0.065 0.000 1.382 82 I CB -1.126 36.834 38.000 -0.067 0.000 1.060 82 I HN 0.454 nan 8.210 nan 0.000 0.418 83 P HA -0.151 nan 4.420 nan 0.000 0.216 83 P C 0.950 178.244 177.300 -0.009 0.000 1.153 83 P CA 1.675 64.778 63.100 0.005 0.000 0.848 83 P CB -0.098 31.603 31.700 0.002 0.000 0.787 84 D N -0.149 120.252 120.400 0.001 0.000 2.183 84 D HA -0.014 4.625 4.640 -0.000 0.000 0.203 84 D C 2.179 178.461 176.300 -0.031 0.000 0.969 84 D CA 1.235 55.223 54.000 -0.020 0.000 0.842 84 D CB -0.708 40.085 40.800 -0.011 0.000 0.957 84 D HN 0.094 nan 8.370 nan 0.000 0.484 85 A N 0.569 123.392 122.820 0.004 0.000 1.930 85 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 85 A C 2.123 179.579 177.584 -0.214 0.000 1.175 85 A CA 1.041 53.061 52.037 -0.027 0.000 0.627 85 A CB -0.287 18.808 19.000 0.158 0.000 0.815 85 A HN 0.094 nan 8.150 nan 0.000 0.443 86 R N -0.697 119.732 120.500 -0.119 0.000 2.115 86 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 86 R C 2.154 178.347 176.300 -0.179 0.000 1.100 86 R CA 1.343 57.339 56.100 -0.174 0.000 0.980 86 R CB -0.404 29.889 30.300 -0.013 0.000 0.875 86 R HN 0.798 nan 8.270 nan 0.000 0.445 87 N N 0.687 119.316 118.700 -0.117 0.000 2.120 87 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 87 N C 1.767 177.213 175.510 -0.107 0.000 1.024 87 N CA 1.311 54.305 53.050 -0.094 0.000 0.852 87 N CB -0.024 38.418 38.487 -0.075 0.000 1.003 87 N HN 0.184 nan 8.380 nan 0.000 0.424 88 A N 0.388 123.132 122.820 -0.127 0.000 1.930 88 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 88 A C 2.337 179.822 177.584 -0.165 0.000 1.175 88 A CA 1.603 53.577 52.037 -0.105 0.000 0.627 88 A CB -1.087 17.857 19.000 -0.093 0.000 0.815 88 A HN 0.517 nan 8.150 nan 0.000 0.443 89 A N -0.292 122.314 122.820 -0.357 0.000 1.855 89 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 89 A C 2.114 179.571 177.584 -0.213 0.000 1.191 89 A CA 1.704 53.469 52.037 -0.452 0.000 0.613 89 A CB -0.765 17.594 19.000 -1.068 0.000 0.829 89 A HN 0.713 nan 8.150 nan 0.000 0.442 90 L N -0.167 120.954 121.223 -0.170 0.000 2.013 90 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 90 L C 2.394 179.230 176.870 -0.057 0.000 1.073 90 L CA 2.676 57.466 54.840 -0.083 0.000 0.753 90 L CB -0.758 41.263 42.059 -0.064 0.000 0.890 90 L HN 0.416 nan 8.230 nan 0.000 0.432 91 R N 0.107 120.574 120.500 -0.055 0.000 2.073 91 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 91 R C 2.194 178.478 176.300 -0.028 0.000 1.134 91 R CA 1.866 57.948 56.100 -0.029 0.000 0.952 91 R CB -1.125 29.168 30.300 -0.012 0.000 0.850 91 R HN 0.491 nan 8.270 nan 0.000 0.433 92 A N 0.613 123.416 122.820 -0.027 0.000 1.940 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 92 A C 2.026 179.592 177.584 -0.029 0.000 1.176 92 A CA 1.871 53.896 52.037 -0.021 0.000 0.631 92 A CB -0.440 18.601 19.000 0.069 0.000 0.814 92 A HN 0.416 nan 8.150 nan 0.000 0.446 93 K N -0.433 119.953 120.400 -0.022 0.000 2.025 93 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 93 K C 2.380 178.975 176.600 -0.008 0.000 1.049 93 K CA 1.055 57.337 56.287 -0.009 0.000 0.933 93 K CB -0.327 32.172 32.500 -0.002 0.000 0.714 93 K HN 0.433 nan 8.250 nan 0.000 0.438 94 A N 1.855 124.667 122.820 -0.013 0.000 1.877 94 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 94 A C 1.987 179.571 177.584 -0.001 0.000 1.186 94 A CA 1.510 53.541 52.037 -0.010 0.000 0.620 94 A CB -0.364 18.628 19.000 -0.015 0.000 0.822 94 A HN 0.180 nan 8.150 nan 0.000 0.443 95 E N -0.095 120.100 120.200 -0.008 0.000 2.085 95 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 95 E C 2.312 178.926 176.600 0.024 0.000 0.994 95 E CA 1.318 57.720 56.400 0.003 0.000 0.801 95 E CB -0.543 29.134 29.700 -0.038 0.000 0.743 95 E HN 0.594 nan 8.360 nan 0.000 0.453 96 A N 1.282 124.093 122.820 -0.015 0.000 1.930 96 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 96 A C 2.398 180.017 177.584 0.058 0.000 1.175 96 A CA 1.716 53.742 52.037 -0.019 0.000 0.627 96 A CB -0.404 18.562 19.000 -0.057 0.000 0.815 96 A HN 0.260 nan 8.150 nan 0.000 0.443 97 A N -0.277 122.571 122.820 0.047 0.000 1.873 97 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 97 A C 2.058 179.693 177.584 0.086 0.000 1.186 97 A CA 1.701 53.772 52.037 0.056 0.000 0.616 97 A CB -0.523 18.490 19.000 0.021 0.000 0.823 97 A HN 0.641 nan 8.150 nan 0.000 0.442 98 E N -1.258 118.987 120.200 0.075 0.000 2.077 98 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 98 E C 1.802 178.468 176.600 0.110 0.000 0.989 98 E CA 1.281 57.729 56.400 0.081 0.000 0.800 98 E CB -0.272 29.455 29.700 0.045 0.000 0.746 98 E HN 0.557 nan 8.360 nan 0.000 0.452 99 F N 1.790 121.736 119.950 -0.006 0.000 2.126 99 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 99 F C 2.468 178.240 175.800 -0.047 0.000 1.096 99 F CA 1.967 59.980 58.000 0.022 0.000 1.255 99 F CB -0.204 38.796 39.000 -0.000 0.000 0.997 99 F HN -0.036 nan 8.300 nan 0.000 0.479 100 R N -0.349 120.297 120.500 0.244 0.000 2.081 100 R HA -0.242 4.098 4.340 -0.000 0.000 0.235 100 R C 2.178 178.474 176.300 -0.008 0.000 1.131 100 R CA 2.138 58.311 56.100 0.122 0.000 0.960 100 R CB -1.687 28.695 30.300 0.137 0.000 0.856 100 R HN 0.488 nan 8.270 nan 0.000 0.436 101 Y N 1.012 121.251 120.300 -0.100 0.000 2.128 101 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 101 Y C 1.584 177.334 175.900 -0.250 0.000 1.154 101 Y CA 2.179 60.197 58.100 -0.137 0.000 1.149 101 Y CB -0.030 38.361 38.460 -0.115 0.000 0.976 101 Y HN 0.067 nan 8.280 nan 0.000 0.505 102 K N -1.563 118.538 120.400 -0.499 0.000 2.116 102 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 102 K C 1.117 177.117 176.600 -1.000 0.000 1.052 102 K CA 1.469 57.238 56.287 -0.864 0.000 0.952 102 K CB -0.157 31.692 32.500 -1.086 0.000 0.729 102 K HN 0.346 nan 8.250 nan 0.000 0.446 103 Y N -0.810 119.190 120.300 -0.500 0.000 2.467 103 Y HA 0.258 4.808 4.550 -0.000 0.000 0.250 103 Y C 1.327 177.080 175.900 -0.246 0.000 1.155 103 Y CA -0.040 57.767 58.100 -0.487 0.000 1.249 103 Y CB 0.809 38.694 38.460 -0.959 0.000 1.146 103 Y HN 0.191 nan 8.280 nan 0.000 0.524 104 G N 0.197 108.925 108.800 -0.119 0.000 2.162 104 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 104 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 104 G C -0.170 174.844 174.900 0.190 0.000 0.976 104 G CA 0.688 45.804 45.100 0.026 0.000 0.655 104 G HN 0.552 nan 8.290 nan 0.000 0.533 105 Y N -1.570 118.808 120.300 0.130 0.000 2.655 105 Y HA 0.699 5.249 4.550 -0.000 0.000 0.336 105 Y C -0.634 175.442 175.900 0.293 0.000 1.154 105 Y CA -1.861 56.344 58.100 0.175 0.000 1.055 105 Y CB 0.624 39.178 38.460 0.156 0.000 1.295 105 Y HN -0.015 nan 8.280 nan 0.000 0.465 106 D N 2.861 123.469 120.400 0.347 0.000 2.390 106 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 106 D C -0.226 176.099 176.300 0.042 0.000 1.144 106 D CA 0.178 54.287 54.000 0.182 0.000 0.880 106 D CB 1.249 42.130 40.800 0.136 0.000 1.182 106 D HN 0.803 nan 8.370 nan 0.000 0.451 107 M N 3.486 122.921 119.600 -0.274 0.000 2.269 107 M HA 0.109 4.589 4.480 -0.000 0.000 0.350 107 M C -2.379 173.636 176.300 -0.475 0.000 1.429 107 M CA -0.638 54.090 55.300 -0.952 0.000 1.063 107 M CB 0.576 32.570 32.600 -1.011 0.000 1.841 107 M HN -0.014 nan 8.290 nan 0.000 0.455 108 P HA 0.071 nan 4.420 nan 0.000 0.275 108 P C 0.209 177.327 177.300 -0.303 0.000 1.228 108 P CA -0.509 62.456 63.100 -0.224 0.000 0.786 108 P CB 0.821 32.437 31.700 -0.141 0.000 0.927 109 C N 2.943 122.123 119.300 -0.201 0.000 2.376 109 C HA -0.212 4.248 4.460 -0.000 0.000 0.275 109 C C 2.336 177.100 174.990 -0.377 0.000 1.200 109 C CA 2.168 61.071 59.018 -0.192 0.000 1.756 109 C CB -1.573 26.184 27.740 0.030 0.000 2.050 109 C HN 0.738 nan 8.230 nan 0.000 0.460 110 D N 0.376 120.433 120.400 -0.571 0.000 2.144 110 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 110 D C 2.093 178.046 176.300 -0.579 0.000 0.984 110 D CA 1.885 55.285 54.000 -1.000 0.000 0.834 110 D CB -0.841 39.238 40.800 -1.201 0.000 0.955 110 D HN 0.459 nan 8.370 nan 0.000 0.465 111 V N 1.017 120.656 119.914 -0.458 0.000 2.307 111 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 111 V C 2.663 178.467 176.094 -0.482 0.000 1.045 111 V CA 1.331 63.384 62.300 -0.411 0.000 1.024 111 V CB -0.706 30.888 31.823 -0.380 0.000 0.651 111 V HN 0.157 nan 8.190 nan 0.000 0.449 112 L N 1.138 122.030 121.223 -0.552 0.000 2.131 112 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 112 L C 2.378 178.805 176.870 -0.738 0.000 1.092 112 L CA 2.282 56.760 54.840 -0.604 0.000 0.759 112 L CB -0.964 40.701 42.059 -0.657 0.000 0.903 112 L HN 0.202 nan 8.230 nan 0.000 0.435 113 A N -0.230 122.127 122.820 -0.772 0.000 1.858 113 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 113 A C 2.469 179.651 177.584 -0.670 0.000 1.190 113 A CA 2.016 53.684 52.037 -0.616 0.000 0.617 113 A CB -0.708 18.178 19.000 -0.191 0.000 0.827 113 A HN 0.528 nan 8.150 nan 0.000 0.443 114 K N -0.669 119.178 120.400 -0.921 0.000 2.032 114 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 114 K C 2.301 178.573 176.600 -0.546 0.000 1.048 114 K CA 1.894 57.541 56.287 -1.066 0.000 0.927 114 K CB -0.194 31.866 32.500 -0.733 0.000 0.712 114 K HN 0.269 nan 8.250 nan 0.000 0.441 115 R N 0.567 120.821 120.500 -0.410 0.000 2.103 115 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 115 R C 2.112 178.276 176.300 -0.228 0.000 1.142 115 R CA 1.984 57.925 56.100 -0.265 0.000 0.960 115 R CB -0.367 29.797 30.300 -0.226 0.000 0.858 115 R HN 0.278 nan 8.270 nan 0.000 0.439 116 M N -0.321 119.130 119.600 -0.247 0.000 2.254 116 M HA 0.096 4.576 4.480 -0.000 0.000 0.265 116 M C 2.226 178.454 176.300 -0.120 0.000 1.066 116 M CA 1.568 56.788 55.300 -0.132 0.000 1.123 116 M CB -1.176 31.404 32.600 -0.033 0.000 1.388 116 M HN 0.323 nan 8.290 nan 0.000 0.425 117 A N 1.025 123.740 122.820 -0.174 0.000 1.877 117 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 117 A C 2.032 179.537 177.584 -0.131 0.000 1.186 117 A CA 2.078 54.048 52.037 -0.111 0.000 0.620 117 A CB -1.171 17.736 19.000 -0.155 0.000 0.822 117 A HN 0.621 nan 8.150 nan 0.000 0.443 118 N N -0.592 118.003 118.700 -0.174 0.000 2.120 118 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 118 N C 1.506 176.887 175.510 -0.214 0.000 1.024 118 N CA 1.109 54.066 53.050 -0.156 0.000 0.852 118 N CB -0.194 38.209 38.487 -0.140 0.000 1.003 118 N HN 0.268 nan 8.380 nan 0.000 0.424 119 L N 0.875 121.957 121.223 -0.235 0.000 2.046 119 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 119 L C 2.253 178.669 176.870 -0.757 0.000 1.077 119 L CA 1.536 56.165 54.840 -0.351 0.000 0.747 119 L CB -0.759 41.194 42.059 -0.176 0.000 0.896 119 L HN 0.045 nan 8.230 nan 0.000 0.432 120 S N -1.351 114.061 115.700 -0.481 0.000 2.387 120 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 120 S C 1.840 176.215 174.600 -0.375 0.000 1.026 120 S CA 0.667 58.592 58.200 -0.458 0.000 0.972 120 S CB -0.194 62.943 63.200 -0.107 0.000 0.814 120 S HN 0.472 nan 8.310 nan 0.000 0.477 121 Q N 1.189 120.845 119.800 -0.241 0.000 2.181 121 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 121 Q C 1.923 177.815 176.000 -0.181 0.000 0.980 121 Q CA 1.360 57.080 55.803 -0.137 0.000 0.862 121 Q CB -0.396 28.294 28.738 -0.079 0.000 0.905 121 Q HN 0.571 nan 8.270 nan 0.000 0.429 122 I N 0.088 120.468 120.570 -0.316 0.000 2.252 122 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 122 I C 1.700 177.732 176.117 -0.141 0.000 1.102 122 I CA 0.961 62.117 61.300 -0.240 0.000 1.385 122 I CB -0.437 37.407 38.000 -0.261 0.000 1.064 122 I HN 0.140 nan 8.210 nan 0.000 0.414 123 Y N 0.199 120.452 120.300 -0.079 0.000 2.497 123 Y HA -0.136 4.413 4.550 -0.000 0.000 0.292 123 Y C 2.739 178.588 175.900 -0.085 0.000 1.137 123 Y CA 0.606 58.639 58.100 -0.112 0.000 1.285 123 Y CB -1.821 36.574 38.460 -0.108 0.000 0.991 123 Y HN 0.096 nan 8.280 nan 0.000 0.556 124 T N -0.747 113.816 114.554 0.016 0.000 2.942 124 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 124 T C 1.864 176.525 174.700 -0.064 0.000 1.062 124 T CA 1.368 63.456 62.100 -0.019 0.000 1.139 124 T CB 0.055 68.909 68.868 -0.024 0.000 0.883 124 T HN 0.414 nan 8.240 nan 0.000 0.468 125 Q N -0.356 119.414 119.800 -0.050 0.000 2.394 125 Q HA 0.182 4.522 4.340 -0.000 0.000 0.218 125 Q C 0.383 176.375 176.000 -0.014 0.000 0.907 125 Q CA 0.046 55.816 55.803 -0.054 0.000 0.919 125 Q CB 0.586 29.304 28.738 -0.033 0.000 1.051 125 Q HN 0.221 nan 8.270 nan 0.000 0.538 126 R N -0.138 120.374 120.500 0.020 0.000 2.297 126 R HA 0.371 4.711 4.340 -0.000 0.000 0.308 126 R C 0.369 176.702 176.300 0.056 0.000 1.029 126 R CA 0.304 56.450 56.100 0.076 0.000 0.929 126 R CB 1.383 31.761 30.300 0.130 0.000 1.046 126 R HN 0.166 nan 8.270 nan 0.000 0.461 127 A N 3.275 126.158 122.820 0.105 0.000 1.969 127 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 127 A C 1.720 179.368 177.584 0.107 0.000 1.169 127 A CA 1.082 53.171 52.037 0.086 0.000 0.635 127 A CB -0.486 18.565 19.000 0.085 0.000 0.810 127 A HN 0.904 nan 8.150 nan 0.000 0.445 128 Y N -2.481 117.825 120.300 0.009 0.000 2.516 128 Y HA 0.358 4.908 4.550 -0.000 0.000 0.291 128 Y C 0.634 176.527 175.900 -0.013 0.000 1.131 128 Y CA -0.226 57.873 58.100 -0.003 0.000 1.281 128 Y CB -0.055 38.403 38.460 -0.005 0.000 1.013 128 Y HN 0.048 nan 8.280 nan 0.000 0.554 129 M N 3.563 122.805 119.600 -0.596 0.000 2.157 129 M HA 0.285 4.765 4.480 -0.000 0.000 0.354 129 M C -0.130 176.020 176.300 -0.250 0.000 1.170 129 M CA -0.578 54.397 55.300 -0.540 0.000 1.060 129 M CB 1.389 33.685 32.600 -0.506 0.000 1.615 129 M HN 0.392 nan 8.290 nan 0.000 0.460 130 R N 3.337 123.685 120.500 -0.252 0.000 2.500 130 R HA 0.721 5.061 4.340 -0.000 0.000 0.277 130 R C -2.771 173.448 176.300 -0.134 0.000 1.026 130 R CA -1.374 54.647 56.100 -0.131 0.000 1.058 130 R CB 0.032 30.272 30.300 -0.099 0.000 1.078 130 R HN 0.252 nan 8.270 nan 0.000 0.509 131 P HA 0.095 nan 4.420 nan 0.000 0.274 131 P C -0.815 176.485 177.300 -0.001 0.000 1.246 131 P CA -0.442 62.709 63.100 0.086 0.000 0.795 131 P CB 0.550 32.301 31.700 0.085 0.000 1.006 132 L N 0.834 122.079 121.223 0.037 0.000 2.292 132 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 132 L C 1.438 178.293 176.870 -0.026 0.000 1.065 132 L CA -0.307 54.523 54.840 -0.015 0.000 0.806 132 L CB 0.697 42.759 42.059 0.006 0.000 1.175 132 L HN 0.500 nan 8.230 nan 0.000 0.431 133 G N 3.658 112.444 108.800 -0.024 0.000 3.401 133 G HA2 0.393 4.353 3.960 -0.000 0.000 0.251 133 G HA3 0.393 4.353 3.960 -0.000 0.000 0.251 133 G C -0.162 174.714 174.900 -0.040 0.000 0.960 133 G CA 0.001 45.084 45.100 -0.030 0.000 1.900 133 G HN 0.408 nan 8.290 nan 0.000 0.645 134 V N -1.947 117.925 119.914 -0.071 0.000 3.159 134 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 134 V C -0.775 175.262 176.094 -0.095 0.000 1.190 134 V CA -1.624 60.643 62.300 -0.055 0.000 1.037 134 V CB 2.125 33.939 31.823 -0.016 0.000 1.060 134 V HN 0.079 nan 8.190 nan 0.000 0.437 135 I N 2.531 123.062 120.570 -0.066 0.000 2.436 135 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 135 I C -0.875 175.206 176.117 -0.061 0.000 1.010 135 I CA -0.581 60.686 61.300 -0.054 0.000 1.098 135 I CB 1.898 39.883 38.000 -0.026 0.000 1.266 135 I HN 0.490 nan 8.210 nan 0.000 0.434 136 L N 5.756 126.934 121.223 -0.074 0.000 2.296 136 L HA 0.551 4.891 4.340 -0.000 0.000 0.286 136 L C -0.381 176.315 176.870 -0.290 0.000 1.023 136 L CA -0.486 54.201 54.840 -0.255 0.000 0.812 136 L CB 1.586 43.440 42.059 -0.342 0.000 1.223 136 L HN 0.494 nan 8.230 nan 0.000 0.421 137 T N 2.772 117.108 114.554 -0.362 0.000 2.770 137 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 137 T C -0.545 173.943 174.700 -0.354 0.000 0.988 137 T CA -0.251 61.723 62.100 -0.211 0.000 0.957 137 T CB 0.512 69.307 68.868 -0.121 0.000 0.930 137 T HN 0.111 nan 8.240 nan 0.000 0.443 138 F N 2.663 122.645 119.950 0.054 0.000 2.443 138 F HA 0.682 5.209 4.527 -0.000 0.000 0.335 138 F C 0.374 176.191 175.800 0.028 0.000 1.104 138 F CA -0.895 57.110 58.000 0.009 0.000 1.013 138 F CB 1.657 40.675 39.000 0.030 0.000 1.136 138 F HN 0.359 nan 8.300 nan 0.000 0.470 139 V N -0.111 119.868 119.914 0.108 0.000 3.114 139 V HA 0.986 5.106 4.120 -0.000 0.000 0.308 139 V C -0.695 175.417 176.094 0.030 0.000 1.168 139 V CA -0.653 61.692 62.300 0.074 0.000 1.015 139 V CB 1.495 33.341 31.823 0.038 0.000 1.050 139 V HN 1.027 nan 8.190 nan 0.000 0.433 140 S N 0.925 116.674 115.700 0.082 0.000 2.690 140 S HA 0.526 4.996 4.470 -0.000 0.000 0.264 140 S C -1.455 173.199 174.600 0.091 0.000 1.040 140 S CA -0.197 58.054 58.200 0.084 0.000 0.869 140 S CB 1.124 64.358 63.200 0.057 0.000 1.132 140 S HN 1.814 nan 8.310 nan 0.000 0.474 141 V N 2.001 121.966 119.914 0.086 0.000 2.250 141 V HA 0.407 4.527 4.120 -0.000 0.000 0.268 141 V C -0.072 176.065 176.094 0.071 0.000 1.043 141 V CA -0.309 62.038 62.300 0.078 0.000 0.814 141 V CB -0.049 31.820 31.823 0.077 0.000 1.072 141 V HN 0.931 nan 8.190 nan 0.000 0.451 142 D N 2.708 123.151 120.400 0.071 0.000 2.488 142 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 142 D C 1.416 177.745 176.300 0.048 0.000 1.138 142 D CA 0.115 54.148 54.000 0.055 0.000 0.873 142 D CB 0.915 41.749 40.800 0.056 0.000 1.183 142 D HN 0.779 nan 8.370 nan 0.000 0.458 143 E N 3.995 124.221 120.200 0.042 0.000 2.428 143 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 143 E C 1.433 178.043 176.600 0.017 0.000 1.172 143 E CA 0.001 56.421 56.400 0.033 0.000 0.941 143 E CB -0.482 29.238 29.700 0.033 0.000 1.001 143 E HN 0.618 nan 8.360 nan 0.000 0.501 144 L N 0.541 121.785 121.223 0.036 0.000 2.612 144 L HA -0.373 3.967 4.340 -0.000 0.000 0.217 144 L C 1.429 178.335 176.870 0.059 0.000 1.117 144 L CA 1.342 56.215 54.840 0.054 0.000 0.802 144 L CB -1.874 40.237 42.059 0.087 0.000 0.887 144 L HN 0.674 nan 8.230 nan 0.000 0.445 145 G N -1.393 107.441 108.800 0.056 0.000 2.584 145 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.229 145 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.229 145 G C -2.543 172.398 174.900 0.068 0.000 1.320 145 G CA -0.512 44.621 45.100 0.055 0.000 0.891 145 G HN 0.130 nan 8.290 nan 0.000 0.573 146 P HA 0.372 nan 4.420 nan 0.000 0.261 146 P C -0.402 176.941 177.300 0.073 0.000 1.183 146 P CA 0.732 63.868 63.100 0.060 0.000 0.761 146 P CB 0.834 32.558 31.700 0.039 0.000 0.785 147 S N 2.953 118.713 115.700 0.101 0.000 2.541 147 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 147 S C -0.747 173.925 174.600 0.120 0.000 1.112 147 S CA -0.375 57.911 58.200 0.144 0.000 0.925 147 S CB 0.888 64.284 63.200 0.327 0.000 1.067 147 S HN 0.128 nan 8.310 nan 0.000 0.479 148 I N 2.863 123.412 120.570 -0.035 0.000 2.478 148 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 148 I C -1.403 174.593 176.117 -0.202 0.000 1.042 148 I CA -0.672 60.624 61.300 -0.007 0.000 1.067 148 I CB 0.845 38.847 38.000 0.003 0.000 1.233 148 I HN 0.550 nan 8.210 nan 0.000 0.431 149 Y N 4.475 124.936 120.300 0.268 0.000 2.406 149 Y HA 0.645 5.195 4.550 -0.000 0.000 0.340 149 Y C -0.056 176.086 175.900 0.403 0.000 0.975 149 Y CA -0.801 57.507 58.100 0.346 0.000 1.056 149 Y CB 2.445 41.083 38.460 0.296 0.000 1.210 149 Y HN 0.417 nan 8.280 nan 0.000 0.448 150 K N 1.702 122.435 120.400 0.555 0.000 2.422 150 K HA 0.728 5.048 4.320 -0.000 0.000 0.251 150 K C -1.050 175.826 176.600 0.460 0.000 0.933 150 K CA -0.575 55.961 56.287 0.415 0.000 0.798 150 K CB 1.649 34.303 32.500 0.257 0.000 1.238 150 K HN 0.758 nan 8.250 nan 0.000 0.428 151 T N -0.339 114.428 114.554 0.355 0.000 2.924 151 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 151 T C -0.748 174.077 174.700 0.207 0.000 1.045 151 T CA -0.779 61.519 62.100 0.330 0.000 1.015 151 T CB 1.564 70.603 68.868 0.284 0.000 1.103 151 T HN 0.654 nan 8.240 nan 0.000 0.496 152 D N 0.033 120.548 120.400 0.192 0.000 2.687 152 D HA 0.525 5.165 4.640 -0.000 0.000 0.264 152 D C -2.438 173.795 176.300 -0.112 0.000 1.091 152 D CA -2.159 51.832 54.000 -0.016 0.000 1.123 152 D CB 0.279 41.122 40.800 0.071 0.000 1.407 152 D HN 0.250 nan 8.370 nan 0.000 0.591 153 P HA 0.143 nan 4.420 nan 0.000 0.237 153 P C 0.565 177.861 177.300 -0.007 0.000 1.178 153 P CA 0.908 63.870 63.100 -0.230 0.000 0.766 153 P CB 0.119 31.580 31.700 -0.398 0.000 0.876 154 A N -0.719 122.181 122.820 0.133 0.000 2.238 154 A HA 0.470 4.790 4.320 -0.000 0.000 0.210 154 A C 1.682 179.375 177.584 0.182 0.000 1.179 154 A CA 0.711 52.895 52.037 0.245 0.000 0.827 154 A CB -0.994 18.243 19.000 0.395 0.000 0.856 154 A HN 0.220 nan 8.150 nan 0.000 0.488 155 G N -2.082 106.810 108.800 0.153 0.000 2.141 155 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.242 155 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.242 155 G C 0.006 175.038 174.900 0.220 0.000 0.982 155 G CA 0.351 45.519 45.100 0.114 0.000 0.662 155 G HN 0.880 nan 8.290 nan 0.000 0.527 156 Y N 0.743 121.146 120.300 0.172 0.000 2.307 156 Y HA 0.644 5.194 4.550 -0.000 0.000 0.324 156 Y C 0.014 176.099 175.900 0.307 0.000 1.238 156 Y CA -0.760 57.467 58.100 0.212 0.000 1.280 156 Y CB 0.811 39.385 38.460 0.189 0.000 1.248 156 Y HN 0.839 nan 8.280 nan 0.000 0.508 157 Y N 3.996 123.998 120.300 -0.497 0.000 2.521 157 Y HA 0.639 5.189 4.550 -0.000 0.000 0.328 157 Y C -2.328 173.354 175.900 -0.364 0.000 1.151 157 Y CA -1.368 56.618 58.100 -0.190 0.000 1.054 157 Y CB 0.648 39.100 38.460 -0.014 0.000 1.338 157 Y HN 0.726 nan 8.280 nan 0.000 0.453 158 V N 2.125 121.847 119.914 -0.321 0.000 3.242 158 V HA 0.924 5.044 4.120 -0.000 0.000 0.298 158 V C -0.659 175.276 176.094 -0.265 0.000 1.352 158 V CA -0.169 61.843 62.300 -0.480 0.000 1.052 158 V CB 2.201 33.726 31.823 -0.497 0.000 1.101 158 V HN 1.504 nan 8.190 nan 0.000 0.446 159 G N 1.707 110.251 108.800 -0.427 0.000 2.389 159 G HA2 0.655 4.615 3.960 -0.000 0.000 0.317 159 G HA3 0.655 4.615 3.960 -0.000 0.000 0.317 159 G C -1.789 172.736 174.900 -0.624 0.000 1.137 159 G CA -0.238 44.402 45.100 -0.766 0.000 0.870 159 G HN 0.614 nan 8.290 nan 0.000 0.496 160 Y N -0.301 119.797 120.300 -0.336 0.000 2.562 160 Y HA 0.394 4.944 4.550 -0.000 0.000 0.343 160 Y C 1.375 177.189 175.900 -0.144 0.000 1.025 160 Y CA -1.042 56.959 58.100 -0.165 0.000 1.082 160 Y CB 2.590 40.994 38.460 -0.093 0.000 1.264 160 Y HN 0.505 nan 8.280 nan 0.000 0.478 161 K N 1.231 121.684 120.400 0.088 0.000 2.137 161 K HA 0.433 4.753 4.320 -0.000 0.000 0.202 161 K C 0.007 176.627 176.600 0.033 0.000 1.052 161 K CA 1.042 57.348 56.287 0.030 0.000 0.961 161 K CB 0.299 32.816 32.500 0.028 0.000 0.741 161 K HN 0.604 nan 8.250 nan 0.000 0.452 162 A N 0.193 123.057 122.820 0.073 0.000 2.608 162 A HA 0.576 4.896 4.320 -0.000 0.000 0.292 162 A C -1.041 176.540 177.584 -0.005 0.000 1.066 162 A CA -0.552 51.498 52.037 0.021 0.000 0.676 162 A CB 1.974 20.978 19.000 0.006 0.000 1.277 162 A HN -0.051 nan 8.150 nan 0.000 0.413 163 T N -1.113 113.377 114.554 -0.107 0.000 2.769 163 T HA 0.832 5.182 4.350 -0.000 0.000 0.306 163 T C -1.528 173.072 174.700 -0.167 0.000 1.400 163 T CA 0.425 62.372 62.100 -0.256 0.000 1.007 163 T CB 1.489 69.913 68.868 -0.740 0.000 1.392 163 T HN 2.472 nan 8.240 nan 0.000 0.500 164 A N 1.211 123.931 122.820 -0.166 0.000 2.594 164 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 164 A C -0.901 176.631 177.584 -0.086 0.000 1.071 164 A CA -0.588 51.395 52.037 -0.091 0.000 0.685 164 A CB 1.952 20.931 19.000 -0.035 0.000 1.285 164 A HN 0.824 nan 8.150 nan 0.000 0.405 165 T N -0.046 114.473 114.554 -0.058 0.000 2.956 165 T HA 0.856 5.206 4.350 -0.000 0.000 0.312 165 T C -0.013 174.672 174.700 -0.026 0.000 1.151 165 T CA 0.199 62.277 62.100 -0.037 0.000 1.024 165 T CB 1.767 70.608 68.868 -0.045 0.000 1.140 165 T HN 2.515 nan 8.240 nan 0.000 0.473 166 G N 2.518 111.313 108.800 -0.007 0.000 2.347 166 G HA2 0.150 4.110 3.960 -0.000 0.000 0.341 166 G HA3 0.150 4.110 3.960 -0.000 0.000 0.341 166 G C -2.695 172.209 174.900 0.006 0.000 1.287 166 G CA -0.692 44.401 45.100 -0.011 0.000 0.984 166 G HN 0.485 nan 8.290 nan 0.000 0.526 167 P HA -0.017 nan 4.420 nan 0.000 0.216 167 P C 1.079 178.387 177.300 0.014 0.000 1.153 167 P CA 1.667 64.774 63.100 0.011 0.000 0.858 167 P CB 0.036 31.739 31.700 0.005 0.000 0.789 168 K N -0.383 120.025 120.400 0.013 0.000 2.814 168 K HA 0.083 4.403 4.320 -0.000 0.000 0.213 168 K C 1.589 178.200 176.600 0.019 0.000 1.113 168 K CA -0.206 56.091 56.287 0.018 0.000 1.145 168 K CB 0.010 32.523 32.500 0.022 0.000 0.948 168 K HN 0.049 nan 8.250 nan 0.000 0.464 169 Q N 1.420 121.229 119.800 0.015 0.000 2.096 169 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 169 Q C 1.819 177.829 176.000 0.017 0.000 0.982 169 Q CA 1.897 57.707 55.803 0.012 0.000 0.850 169 Q CB 0.246 28.991 28.738 0.011 0.000 0.901 169 Q HN 0.339 nan 8.270 nan 0.000 0.422 170 Q N 0.766 120.578 119.800 0.020 0.000 2.096 170 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 170 Q C 1.672 177.689 176.000 0.028 0.000 0.982 170 Q CA 2.304 58.120 55.803 0.023 0.000 0.850 170 Q CB -0.111 28.638 28.738 0.019 0.000 0.901 170 Q HN 0.439 nan 8.270 nan 0.000 0.422 171 E N -0.308 119.908 120.200 0.027 0.000 2.072 171 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 171 E C 1.924 178.549 176.600 0.042 0.000 0.985 171 E CA 1.431 57.849 56.400 0.031 0.000 0.801 171 E CB -0.216 29.499 29.700 0.025 0.000 0.750 171 E HN 0.484 nan 8.360 nan 0.000 0.452 172 I N 0.483 121.077 120.570 0.041 0.000 2.179 172 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 172 I C 2.141 178.291 176.117 0.055 0.000 1.088 172 I CA 1.295 62.626 61.300 0.051 0.000 1.357 172 I CB -0.680 37.342 38.000 0.038 0.000 1.051 172 I HN 0.084 nan 8.210 nan 0.000 0.409 173 T N 0.584 115.163 114.554 0.041 0.000 2.622 173 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 173 T C 2.003 176.742 174.700 0.063 0.000 1.047 173 T CA 2.440 64.567 62.100 0.046 0.000 1.159 173 T CB -0.676 68.214 68.868 0.038 0.000 0.863 173 T HN 0.545 nan 8.240 nan 0.000 0.422 174 T N 1.806 116.395 114.554 0.058 0.000 2.759 174 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 174 T C 1.890 176.639 174.700 0.083 0.000 1.042 174 T CA 1.271 63.409 62.100 0.062 0.000 1.140 174 T CB -0.526 68.371 68.868 0.047 0.000 0.864 174 T HN 0.317 nan 8.240 nan 0.000 0.455 175 N N 1.767 120.522 118.700 0.091 0.000 2.025 175 N HA -0.073 4.667 4.740 -0.000 0.000 0.194 175 N C 1.963 177.584 175.510 0.184 0.000 1.044 175 N CA 1.491 54.619 53.050 0.131 0.000 0.851 175 N CB -0.457 38.108 38.487 0.129 0.000 1.036 175 N HN 0.430 nan 8.380 nan 0.000 0.422 176 L N 1.106 122.421 121.223 0.154 0.000 2.042 176 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 176 L C 2.501 179.469 176.870 0.164 0.000 1.076 176 L CA 1.211 56.139 54.840 0.146 0.000 0.749 176 L CB -0.430 41.684 42.059 0.091 0.000 0.893 176 L HN 0.269 nan 8.230 nan 0.000 0.432 177 E N 0.202 120.477 120.200 0.125 0.000 2.038 177 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 177 E C 1.927 178.598 176.600 0.118 0.000 1.000 177 E CA 1.764 58.229 56.400 0.108 0.000 0.803 177 E CB -0.221 29.528 29.700 0.081 0.000 0.750 177 E HN 0.572 nan 8.360 nan 0.000 0.448 178 N N -0.142 118.633 118.700 0.125 0.000 2.104 178 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 178 N C 1.238 176.831 175.510 0.138 0.000 1.024 178 N CA 0.360 53.478 53.050 0.114 0.000 0.853 178 N CB -0.201 38.352 38.487 0.111 0.000 1.008 178 N HN 0.206 nan 8.380 nan 0.000 0.424 187 E N 2.222 122.102 120.200 -0.533 0.000 2.085 187 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 187 E C 2.027 178.578 176.600 -0.082 0.000 0.994 187 E CA 2.113 58.233 56.400 -0.466 0.000 0.801 187 E CB -0.063 29.233 29.700 -0.673 0.000 0.743 187 E HN -0.063 nan 8.360 nan 0.000 0.453 188 K N 0.102 120.468 120.400 -0.058 0.000 2.155 188 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 188 K C 2.088 178.761 176.600 0.121 0.000 1.052 188 K CA 0.557 56.865 56.287 0.035 0.000 0.948 188 K CB -0.292 32.222 32.500 0.023 0.000 0.728 188 K HN 0.086 nan 8.250 nan 0.000 0.448 189 V N 0.987 120.975 119.914 0.124 0.000 2.427 189 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 189 V C 2.434 178.650 176.094 0.203 0.000 1.051 189 V CA 1.146 63.528 62.300 0.137 0.000 1.048 189 V CB -0.375 31.509 31.823 0.101 0.000 0.666 189 V HN -0.064 nan 8.190 nan 0.000 0.456 190 V N 0.029 120.080 119.914 0.228 0.000 2.407 190 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 190 V C 2.399 178.602 176.094 0.182 0.000 1.055 190 V CA 2.048 64.480 62.300 0.220 0.000 1.049 190 V CB -0.643 31.362 31.823 0.304 0.000 0.662 190 V HN 0.615 nan 8.190 nan 0.000 0.455 191 E N -0.571 119.728 120.200 0.167 0.000 2.072 191 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 191 E C 2.024 178.725 176.600 0.167 0.000 0.985 191 E CA 1.432 57.914 56.400 0.136 0.000 0.801 191 E CB -0.242 29.518 29.700 0.099 0.000 0.750 191 E HN 0.620 nan 8.360 nan 0.000 0.452 192 F N 1.796 121.787 119.950 0.069 0.000 2.095 192 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 192 F C 2.153 178.015 175.800 0.103 0.000 1.104 192 F CA 1.552 59.603 58.000 0.085 0.000 1.232 192 F CB -0.514 38.481 39.000 -0.008 0.000 0.987 192 F HN -0.044 nan 8.300 nan 0.000 0.475 193 A N 1.034 124.087 122.820 0.388 0.000 1.865 193 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 193 A C 2.338 179.989 177.584 0.113 0.000 1.191 193 A CA 2.310 54.495 52.037 0.246 0.000 0.623 193 A CB -1.390 17.722 19.000 0.187 0.000 0.826 193 A HN 0.518 nan 8.150 nan 0.000 0.444 194 I N -0.711 119.919 120.570 0.100 0.000 2.226 194 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 194 I C 2.645 178.826 176.117 0.107 0.000 1.100 194 I CA 1.648 63.003 61.300 0.092 0.000 1.374 194 I CB -0.710 37.344 38.000 0.091 0.000 1.057 194 I HN 0.284 nan 8.210 nan 0.000 0.413 195 T N -0.396 114.182 114.554 0.041 0.000 2.580 195 T HA -0.253 4.097 4.350 -0.000 0.000 0.265 195 T C 1.851 176.489 174.700 -0.103 0.000 1.063 195 T CA 1.620 63.693 62.100 -0.046 0.000 1.170 195 T CB -0.520 68.275 68.868 -0.121 0.000 0.863 195 T HN 0.413 nan 8.240 nan 0.000 0.418 196 H N 0.040 118.962 119.070 -0.247 0.000 2.456 196 H HA -0.030 4.526 4.556 -0.000 0.000 0.296 196 H C 2.305 177.605 175.328 -0.047 0.000 1.079 196 H CA 1.565 57.494 56.048 -0.199 0.000 1.322 196 H CB -0.228 29.335 29.762 -0.331 0.000 1.388 196 H HN 0.286 nan 8.280 nan 0.000 0.538 197 M N 0.795 120.471 119.600 0.128 0.000 2.213 197 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 197 M C 1.820 178.265 176.300 0.241 0.000 1.062 197 M CA 1.338 56.744 55.300 0.176 0.000 1.105 197 M CB -0.200 32.500 32.600 0.165 0.000 1.385 197 M HN 0.108 nan 8.290 nan 0.000 0.417 198 I N -0.222 120.456 120.570 0.181 0.000 2.277 198 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 198 I C 1.673 177.756 176.117 -0.056 0.000 1.094 198 I CA 0.839 62.153 61.300 0.023 0.000 1.393 198 I CB -0.701 37.275 38.000 -0.039 0.000 1.078 198 I HN 0.216 nan 8.210 nan 0.000 0.417 199 D N 1.586 121.940 120.400 -0.076 0.000 2.087 199 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 199 D C 2.261 178.533 176.300 -0.047 0.000 0.993 199 D CA 1.828 55.770 54.000 -0.097 0.000 0.828 199 D CB -0.452 40.247 40.800 -0.169 0.000 0.968 199 D HN 0.325 nan 8.370 nan 0.000 0.448 200 A N 0.355 123.169 122.820 -0.008 0.000 1.933 200 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 200 A C 2.274 179.867 177.584 0.015 0.000 1.175 200 A CA 1.015 53.063 52.037 0.018 0.000 0.628 200 A CB -0.610 18.420 19.000 0.050 0.000 0.814 200 A HN 0.241 nan 8.150 nan 0.000 0.444 201 L N -1.490 119.747 121.223 0.022 0.000 2.529 201 L HA 0.181 4.521 4.340 -0.000 0.000 0.223 201 L C 1.601 178.446 176.870 -0.042 0.000 1.113 201 L CA 0.465 55.314 54.840 0.015 0.000 0.861 201 L CB -0.385 41.721 42.059 0.079 0.000 1.012 201 L HN 0.569 nan 8.230 nan 0.000 0.461 202 G N 1.470 110.228 108.800 -0.070 0.000 2.273 202 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 202 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 202 G C 0.079 174.888 174.900 -0.152 0.000 1.047 202 G CA 0.622 45.665 45.100 -0.096 0.000 0.869 202 G HN 0.330 nan 8.290 nan 0.000 0.502 203 T N -0.787 113.613 114.554 -0.257 0.000 2.909 203 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 203 T C -0.560 173.728 174.700 -0.687 0.000 1.073 203 T CA -0.646 61.206 62.100 -0.414 0.000 0.999 203 T CB 2.398 71.005 68.868 -0.436 0.000 1.098 203 T HN 0.245 nan 8.240 nan 0.000 0.477 204 E N 0.960 120.838 120.200 -0.536 0.000 2.277 204 E HA 0.630 4.980 4.350 -0.000 0.000 0.274 204 E C -1.417 174.859 176.600 -0.540 0.000 1.022 204 E CA -0.408 55.725 56.400 -0.446 0.000 0.853 204 E CB 0.608 30.188 29.700 -0.200 0.000 1.086 204 E HN 0.441 nan 8.360 nan 0.000 0.397 205 F N 1.346 121.291 119.950 -0.008 0.000 2.532 205 F HA 0.394 4.921 4.527 -0.000 0.000 0.321 205 F C 0.526 176.326 175.800 0.001 0.000 1.089 205 F CA -0.969 57.030 58.000 -0.003 0.000 0.926 205 F CB 1.882 40.882 39.000 0.000 0.000 1.168 205 F HN 0.408 nan 8.300 nan 0.000 0.459 206 S N 1.477 117.305 115.700 0.213 0.000 2.722 206 S HA 0.292 4.762 4.470 -0.000 0.000 0.292 206 S C 0.898 175.561 174.600 0.105 0.000 1.135 206 S CA -0.777 57.494 58.200 0.117 0.000 1.003 206 S CB 1.518 64.765 63.200 0.078 0.000 1.067 206 S HN 0.820 nan 8.310 nan 0.000 0.546 207 K N 0.719 121.159 120.400 0.068 0.000 2.360 207 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 207 K C 0.278 176.899 176.600 0.034 0.000 1.046 207 K CA 1.363 57.679 56.287 0.049 0.000 0.940 207 K CB -0.556 31.968 32.500 0.040 0.000 0.748 207 K HN 0.506 nan 8.250 nan 0.000 0.465 208 N N 0.839 119.563 118.700 0.040 0.000 2.214 208 N HA 0.022 4.762 4.740 -0.000 0.000 0.214 208 N C -0.255 175.274 175.510 0.031 0.000 1.132 208 N CA 0.161 53.228 53.050 0.028 0.000 0.856 208 N CB 0.880 39.383 38.487 0.028 0.000 1.020 208 N HN 0.250 nan 8.380 nan 0.000 0.509 209 D N 0.010 120.436 120.400 0.044 0.000 2.389 209 D HA 0.205 4.845 4.640 -0.000 0.000 0.206 209 D C 0.675 176.928 176.300 -0.079 0.000 1.055 209 D CA 0.239 54.272 54.000 0.055 0.000 0.856 209 D CB 1.437 42.369 40.800 0.221 0.000 0.957 209 D HN 0.171 nan 8.370 nan 0.000 0.509 210 L N 0.120 121.270 121.223 -0.122 0.000 2.271 210 L HA 0.525 4.865 4.340 -0.000 0.000 0.265 210 L C -0.192 176.614 176.870 -0.106 0.000 1.013 210 L CA -0.772 53.944 54.840 -0.208 0.000 0.820 210 L CB 2.308 44.209 42.059 -0.263 0.000 1.352 210 L HN -0.246 nan 8.230 nan 0.000 0.443 211 E N 0.367 120.503 120.200 -0.107 0.000 2.291 211 E HA 0.527 4.877 4.350 -0.000 0.000 0.276 211 E C -2.039 174.522 176.600 -0.065 0.000 0.896 211 E CA -0.432 55.929 56.400 -0.064 0.000 0.774 211 E CB 2.493 32.166 29.700 -0.045 0.000 1.227 211 E HN 0.260 nan 8.360 nan 0.000 0.413 212 V N 2.618 122.499 119.914 -0.056 0.000 2.656 212 V HA 0.800 4.920 4.120 -0.000 0.000 0.307 212 V C 0.188 176.207 176.094 -0.126 0.000 1.051 212 V CA -0.497 61.764 62.300 -0.065 0.000 0.893 212 V CB 1.957 33.759 31.823 -0.035 0.000 0.999 212 V HN 0.720 nan 8.190 nan 0.000 0.426 213 G N 2.467 111.183 108.800 -0.141 0.000 2.566 213 G HA2 0.693 4.653 3.960 -0.000 0.000 0.311 213 G HA3 0.693 4.653 3.960 -0.000 0.000 0.311 213 G C -1.503 173.132 174.900 -0.441 0.000 1.322 213 G CA -0.548 44.365 45.100 -0.311 0.000 0.969 213 G HN 0.577 nan 8.290 nan 0.000 0.490 214 V N 0.613 119.898 119.914 -1.049 0.000 2.656 214 V HA 0.806 4.926 4.120 -0.000 0.000 0.307 214 V C 0.109 175.620 176.094 -0.972 0.000 1.051 214 V CA -0.898 60.798 62.300 -1.006 0.000 0.893 214 V CB 1.631 32.530 31.823 -1.539 0.000 0.999 214 V HN 1.164 nan 8.190 nan 0.000 0.426 215 A N 3.065 125.704 122.820 -0.303 0.000 2.318 215 A HA 0.937 5.257 4.320 -0.000 0.000 0.317 215 A C 0.005 177.565 177.584 -0.040 0.000 1.159 215 A CA -0.232 51.796 52.037 -0.016 0.000 0.799 215 A CB 1.381 20.508 19.000 0.212 0.000 1.194 215 A HN 1.051 nan 8.150 nan 0.000 0.479 216 T N -0.863 113.704 114.554 0.021 0.000 2.838 216 T HA 0.610 4.960 4.350 -0.000 0.000 0.292 216 T C -0.223 174.539 174.700 0.104 0.000 1.113 216 T CA -0.978 61.170 62.100 0.080 0.000 1.008 216 T CB 0.898 69.844 68.868 0.129 0.000 1.259 216 T HN 0.592 nan 8.240 nan 0.000 0.520 217 K N 1.938 122.399 120.400 0.101 0.000 2.441 217 K HA 0.127 4.447 4.320 -0.000 0.000 0.273 217 K C -0.090 176.567 176.600 0.095 0.000 1.090 217 K CA 1.038 57.380 56.287 0.091 0.000 1.158 217 K CB -1.292 31.258 32.500 0.082 0.000 0.847 217 K HN 0.726 nan 8.250 nan 0.000 0.483 221 F N 5.909 125.910 119.950 0.084 0.000 2.507 221 F HA 0.738 5.265 4.527 -0.000 0.000 0.325 221 F C -1.561 174.260 175.800 0.035 0.000 1.116 221 F CA -0.516 57.455 58.000 -0.048 0.000 0.930 221 F CB 0.940 39.909 39.000 -0.051 0.000 1.146 221 F HN 0.445 nan 8.300 nan 0.000 0.447 222 F N 1.712 121.012 119.950 -1.083 0.000 2.662 222 F HA 0.787 5.314 4.527 -0.000 0.000 0.312 222 F C -1.034 174.206 175.800 -0.934 0.000 1.113 222 F CA -0.976 56.548 58.000 -0.793 0.000 0.951 222 F CB 1.279 40.017 39.000 -0.437 0.000 1.344 222 F HN 0.514 nan 8.300 nan 0.000 0.462 223 T N 0.272 114.622 114.554 -0.340 0.000 2.855 223 T HA 0.718 5.068 4.350 -0.000 0.000 0.281 223 T C -0.518 174.154 174.700 -0.046 0.000 1.007 223 T CA -0.808 61.133 62.100 -0.265 0.000 1.009 223 T CB 1.348 70.133 68.868 -0.138 0.000 0.983 223 T HN 0.798 nan 8.240 nan 0.000 0.455 224 L N 2.649 123.846 121.223 -0.044 0.000 2.453 224 L HA 0.481 4.821 4.340 -0.000 0.000 0.261 224 L C 1.226 178.113 176.870 0.028 0.000 1.179 224 L CA -0.880 53.989 54.840 0.047 0.000 0.813 224 L CB 0.875 42.982 42.059 0.080 0.000 1.110 224 L HN 0.980 nan 8.230 nan 0.000 0.466 225 S N 0.369 116.096 115.700 0.045 0.000 2.713 225 S HA 0.480 4.950 4.470 -0.000 0.000 0.283 225 S C 0.937 175.555 174.600 0.031 0.000 1.161 225 S CA -0.233 57.983 58.200 0.027 0.000 0.999 225 S CB 1.610 64.826 63.200 0.025 0.000 1.039 225 S HN 0.681 nan 8.310 nan 0.000 0.548 226 A N 0.851 123.683 122.820 0.021 0.000 1.917 226 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 226 A C 2.092 179.695 177.584 0.032 0.000 1.182 226 A CA 1.691 53.742 52.037 0.022 0.000 0.633 226 A CB -0.990 18.020 19.000 0.017 0.000 0.819 226 A HN 0.837 nan 8.150 nan 0.000 0.448 227 E N 0.150 120.370 120.200 0.032 0.000 2.152 227 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 227 E C 1.732 178.363 176.600 0.051 0.000 0.983 227 E CA 1.140 57.561 56.400 0.036 0.000 0.818 227 E CB -0.633 29.084 29.700 0.028 0.000 0.758 227 E HN 0.817 nan 8.360 nan 0.000 0.467 228 N N 0.394 119.135 118.700 0.067 0.000 2.244 228 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 228 N C 1.989 177.566 175.510 0.112 0.000 1.016 228 N CA 0.617 53.731 53.050 0.107 0.000 0.866 228 N CB -0.030 38.546 38.487 0.147 0.000 0.980 228 N HN 0.115 nan 8.380 nan 0.000 0.430 229 I N 0.822 121.443 120.570 0.085 0.000 2.286 229 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 229 I C 2.546 178.702 176.117 0.064 0.000 1.104 229 I CA 0.879 62.224 61.300 0.075 0.000 1.397 229 I CB -0.144 37.884 38.000 0.046 0.000 1.072 229 I HN 0.085 nan 8.210 nan 0.000 0.417 230 E N 1.705 121.937 120.200 0.053 0.000 2.038 230 E HA -0.324 4.026 4.350 -0.000 0.000 0.195 230 E C 2.002 178.628 176.600 0.043 0.000 1.000 230 E CA 1.930 58.358 56.400 0.046 0.000 0.803 230 E CB -0.266 29.456 29.700 0.037 0.000 0.750 230 E HN 0.435 nan 8.360 nan 0.000 0.448 231 E N -0.746 119.479 120.200 0.043 0.000 2.171 231 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 231 E C 1.996 178.615 176.600 0.031 0.000 0.997 231 E CA 1.148 57.567 56.400 0.032 0.000 0.810 231 E CB -0.007 29.712 29.700 0.032 0.000 0.738 231 E HN 0.012 nan 8.360 nan 0.000 0.467 232 R N -0.184 120.346 120.500 0.051 0.000 2.055 232 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 232 R C 2.201 178.532 176.300 0.052 0.000 1.135 232 R CA 0.693 56.826 56.100 0.055 0.000 0.959 232 R CB -0.727 29.626 30.300 0.088 0.000 0.854 232 R HN 0.174 nan 8.270 nan 0.000 0.431 233 L N -0.082 121.176 121.223 0.058 0.000 2.042 233 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 233 L C 2.203 179.098 176.870 0.041 0.000 1.076 233 L CA 1.425 56.301 54.840 0.060 0.000 0.749 233 L CB -0.875 41.224 42.059 0.068 0.000 0.893 233 L HN -0.006 nan 8.230 nan 0.000 0.432 234 V N -0.389 119.544 119.914 0.032 0.000 2.233 234 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 234 V C 2.717 178.821 176.094 0.016 0.000 1.050 234 V CA 1.745 64.058 62.300 0.021 0.000 1.010 234 V CB -1.196 30.636 31.823 0.016 0.000 0.637 234 V HN 0.523 nan 8.190 nan 0.000 0.444 235 A N 0.807 123.636 122.820 0.015 0.000 1.903 235 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 235 A C 2.169 179.761 177.584 0.015 0.000 1.191 235 A CA 2.659 54.702 52.037 0.010 0.000 0.638 235 A CB -0.842 18.161 19.000 0.005 0.000 0.823 235 A HN 0.762 nan 8.150 nan 0.000 0.451 236 I N -2.609 117.975 120.570 0.023 0.000 2.286 236 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 236 I C 2.425 178.549 176.117 0.011 0.000 1.115 236 I CA 1.574 62.886 61.300 0.021 0.000 1.392 236 I CB -0.641 37.377 38.000 0.030 0.000 1.065 236 I HN 0.215 nan 8.210 nan 0.000 0.418 237 A N 1.361 124.188 122.820 0.012 0.000 1.908 237 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 237 A C 1.759 179.343 177.584 0.001 0.000 1.181 237 A CA 1.649 53.689 52.037 0.004 0.000 0.627 237 A CB -0.868 18.136 19.000 0.007 0.000 0.818 237 A HN 0.683 nan 8.150 nan 0.000 0.445 238 E N -0.614 119.588 120.200 0.003 0.000 2.515 238 E HA 0.144 4.494 4.350 -0.000 0.000 0.315 238 E C 0.491 177.093 176.600 0.002 0.000 1.523 238 E CA 0.006 56.407 56.400 0.002 0.000 1.704 238 E CB -0.018 29.683 29.700 0.002 0.000 1.395 238 E HN 0.721 nan 8.360 nan 0.000 0.490 239 Q N -0.207 119.593 119.800 -0.000 0.000 1.773 239 Q HA 0.012 4.352 4.340 -0.000 0.000 0.185 239 Q C -0.236 175.761 176.000 -0.006 0.000 0.660 239 Q CA -0.060 55.743 55.803 0.001 0.000 0.761 239 Q CB 0.753 29.494 28.738 0.005 0.000 1.213 239 Q HN 0.192 nan 8.270 nan 0.000 0.399 240 D N 0.000 120.394 120.400 -0.011 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 240 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683