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 3ll5_1_B DATA FIRST_RESID 0 DATA SEQUENCE TXXILKIGGS VITDKSAYRT ARTYAIRSIV KVLSGIEDLV CVVHGGGSFG DATA SEQUENCE HIKAXEFGLP GPKNPRSSIG YSIVHRDXEN LDLXVIDAXI EXGXRPISVP DATA SEQUENCE ISALRYDGRF DYTPLIRYID AGFVPVSYGD VYIKDEHSYG IYSGDDIXAD DATA SEQUENCE XAELLKPDVA VFLTDVDGIY SKDPKRNPDA VLLRDIDTNX XXXXXXXXXX DATA SEQUENCE XGIGKKFESX VKXKSSVKNG VYLINGNHPE RIGDIGKESF IGTVIR 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.691 174.700 -0.014 0.000 1.109 0 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 0 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 4 L N 3.639 124.776 121.223 -0.143 0.000 2.445 4 L HA 0.634 4.973 4.340 -0.001 0.000 0.262 4 L C -1.389 175.359 176.870 -0.204 0.000 0.974 4 L CA -0.429 54.308 54.840 -0.172 0.000 0.822 4 L CB 2.041 44.051 42.059 -0.081 0.000 1.339 4 L HN 0.846 nan 8.230 nan 0.000 0.409 5 K N 4.999 125.221 120.400 -0.296 0.000 2.244 5 K HA 0.582 4.902 4.320 -0.001 0.000 0.260 5 K C -1.353 175.235 176.600 -0.021 0.000 0.951 5 K CA -0.594 55.586 56.287 -0.179 0.000 0.826 5 K CB 1.308 33.640 32.500 -0.280 0.000 1.108 5 K HN 0.634 nan 8.250 nan 0.000 0.433 6 I N 3.767 124.366 120.570 0.048 0.000 2.297 6 I HA 0.214 4.384 4.170 -0.001 0.000 0.291 6 I C 0.838 177.024 176.117 0.115 0.000 1.033 6 I CA -0.745 60.600 61.300 0.074 0.000 1.253 6 I CB 1.353 39.382 38.000 0.048 0.000 1.396 6 I HN 0.721 nan 8.210 nan 0.000 0.476 7 G N 3.806 112.681 108.800 0.125 0.000 2.398 7 G HA2 0.226 4.186 3.960 -0.001 0.000 0.246 7 G HA3 0.226 4.186 3.960 -0.001 0.000 0.246 7 G C 1.085 176.055 174.900 0.117 0.000 1.289 7 G CA -0.202 44.987 45.100 0.147 0.000 0.869 7 G HN 0.891 nan 8.290 nan 0.000 0.543 8 G N 0.589 109.476 108.800 0.145 0.000 2.498 8 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.219 8 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.219 8 G C 1.987 176.957 174.900 0.116 0.000 1.119 8 G CA 1.417 46.598 45.100 0.135 0.000 0.766 8 G HN 0.894 nan 8.290 nan 0.000 0.552 9 S N -0.034 115.734 115.700 0.113 0.000 2.428 9 S HA -0.015 4.454 4.470 -0.001 0.000 0.230 9 S C 2.053 176.689 174.600 0.059 0.000 1.014 9 S CA 1.153 59.406 58.200 0.088 0.000 0.957 9 S CB -0.009 63.240 63.200 0.082 0.000 0.784 9 S HN 0.117 nan 8.310 nan 0.000 0.499 10 V N 2.252 122.193 119.914 0.046 0.000 2.992 10 V HA 0.237 4.357 4.120 -0.001 0.000 0.250 10 V C 2.062 178.127 176.094 -0.049 0.000 1.090 10 V CA 0.953 63.259 62.300 0.011 0.000 1.101 10 V CB -0.697 31.137 31.823 0.017 0.000 0.743 10 V HN 0.751 nan 8.190 nan 0.000 0.468 11 I N -0.784 119.754 120.570 -0.053 0.000 4.018 11 I HA 0.317 4.486 4.170 -0.001 0.000 0.337 11 I C 0.731 176.788 176.117 -0.100 0.000 1.327 11 I CA 0.323 61.545 61.300 -0.130 0.000 1.100 11 I CB 0.244 38.145 38.000 -0.165 0.000 1.025 11 I HN 0.352 nan 8.210 nan 0.000 0.396 12 T N -2.287 112.262 114.554 -0.007 0.000 2.883 12 T HA 0.352 4.701 4.350 -0.001 0.000 0.296 12 T C -0.987 173.754 174.700 0.068 0.000 1.117 12 T CA -0.651 61.492 62.100 0.072 0.000 1.006 12 T CB 2.570 71.553 68.868 0.192 0.000 1.191 12 T HN 0.076 nan 8.240 nan 0.000 0.508 13 D N 0.464 120.911 120.400 0.078 0.000 2.380 13 D HA 0.315 4.955 4.640 -0.001 0.000 0.230 13 D C 0.851 177.198 176.300 0.079 0.000 1.154 13 D CA -0.443 53.598 54.000 0.069 0.000 0.859 13 D CB 1.328 42.164 40.800 0.060 0.000 1.045 13 D HN 0.598 nan 8.370 nan 0.000 0.495 14 K N 1.145 121.596 120.400 0.085 0.000 2.283 14 K HA -0.097 4.223 4.320 -0.001 0.000 0.202 14 K C 1.707 178.359 176.600 0.086 0.000 1.048 14 K CA 1.042 57.391 56.287 0.104 0.000 0.948 14 K CB 0.209 32.764 32.500 0.090 0.000 0.742 14 K HN 0.425 nan 8.250 nan 0.000 0.458 15 S N -0.544 115.193 115.700 0.062 0.000 2.562 15 S HA 0.160 4.629 4.470 -0.001 0.000 0.221 15 S C 0.501 175.133 174.600 0.054 0.000 0.975 15 S CA -0.185 58.045 58.200 0.050 0.000 0.918 15 S CB 0.440 63.661 63.200 0.035 0.000 0.772 15 S HN 0.133 nan 8.310 nan 0.000 0.531 16 A N 1.136 123.990 122.820 0.056 0.000 2.332 16 A HA 0.558 4.878 4.320 -0.001 0.000 0.300 16 A C -0.703 176.906 177.584 0.041 0.000 1.153 16 A CA -0.736 51.331 52.037 0.050 0.000 0.764 16 A CB 0.290 19.307 19.000 0.027 0.000 1.174 16 A HN 0.347 nan 8.150 nan 0.000 0.467 17 Y N 2.672 122.923 120.300 -0.081 0.000 2.944 17 Y HA -0.040 4.510 4.550 0.000 0.000 0.340 17 Y C 1.253 176.973 175.900 -0.299 0.000 1.275 17 Y CA 1.416 59.423 58.100 -0.154 0.000 1.590 17 Y CB -0.136 38.261 38.460 -0.105 0.000 1.218 17 Y HN 0.894 nan 8.280 nan 0.000 0.576 18 R N 2.118 121.973 120.500 -1.075 0.000 3.416 18 R HA -0.184 4.155 4.340 -0.001 0.000 0.263 18 R C -0.713 175.060 176.300 -0.879 0.000 1.053 18 R CA 1.140 56.203 56.100 -1.728 0.000 0.705 18 R CB -2.091 27.278 30.300 -1.552 0.000 1.124 18 R HN 0.684 nan 8.270 nan 0.000 0.444 19 T N 0.229 114.531 114.554 -0.420 0.000 2.821 19 T HA 0.597 4.947 4.350 -0.001 0.000 0.307 19 T C 0.153 174.946 174.700 0.155 0.000 1.034 19 T CA -0.110 61.950 62.100 -0.068 0.000 0.953 19 T CB 1.527 70.375 68.868 -0.033 0.000 0.968 19 T HN 0.382 nan 8.240 nan 0.000 0.462 20 A N 3.681 126.635 122.820 0.223 0.000 2.304 20 A HA 0.655 4.974 4.320 -0.001 0.000 0.301 20 A C 0.253 177.820 177.584 -0.028 0.000 1.132 20 A CA -0.809 51.306 52.037 0.130 0.000 0.819 20 A CB 0.567 19.599 19.000 0.054 0.000 1.094 20 A HN 0.795 nan 8.150 nan 0.000 0.492 21 R N 1.859 122.253 120.500 -0.177 0.000 2.522 21 R HA 0.256 4.595 4.340 -0.001 0.000 0.290 21 R C 0.426 176.371 176.300 -0.592 0.000 1.216 21 R CA -0.121 55.692 56.100 -0.479 0.000 1.250 21 R CB 0.422 30.355 30.300 -0.610 0.000 1.143 21 R HN 0.853 nan 8.270 nan 0.000 0.553 22 T N 1.166 115.524 114.554 -0.326 0.000 2.788 22 T HA -0.215 4.135 4.350 -0.001 0.000 0.268 22 T C 1.454 176.038 174.700 -0.192 0.000 1.044 22 T CA 1.683 63.668 62.100 -0.191 0.000 1.139 22 T CB -0.202 68.642 68.868 -0.039 0.000 0.867 22 T HN 0.644 nan 8.240 nan 0.000 0.454 23 Y N 1.425 121.705 120.300 -0.034 0.000 2.200 23 Y HA 0.263 4.811 4.550 -0.002 0.000 0.290 23 Y C 2.620 178.497 175.900 -0.039 0.000 1.137 23 Y CA 0.298 58.378 58.100 -0.033 0.000 1.163 23 Y CB -1.199 37.245 38.460 -0.027 0.000 0.988 23 Y HN 0.134 nan 8.280 nan 0.000 0.518 24 A N 1.620 124.043 122.820 -0.660 0.000 1.902 24 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 24 A C 2.289 179.751 177.584 -0.203 0.000 1.181 24 A CA 1.929 53.769 52.037 -0.328 0.000 0.623 24 A CB -1.185 17.556 19.000 -0.431 0.000 0.818 24 A HN 0.580 nan 8.150 nan 0.000 0.443 25 I N -0.792 119.630 120.570 -0.246 0.000 2.163 25 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 25 I C 2.841 178.892 176.117 -0.110 0.000 1.085 25 I CA 1.687 62.882 61.300 -0.175 0.000 1.347 25 I CB -0.347 37.533 38.000 -0.201 0.000 1.044 25 I HN 0.316 nan 8.210 nan 0.000 0.408 26 R N -0.007 120.442 120.500 -0.085 0.000 2.075 26 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 26 R C 2.563 178.848 176.300 -0.025 0.000 1.126 26 R CA 1.655 57.728 56.100 -0.044 0.000 0.963 26 R CB -0.477 29.813 30.300 -0.017 0.000 0.858 26 R HN 0.344 nan 8.270 nan 0.000 0.435 27 S N 0.929 116.622 115.700 -0.012 0.000 2.368 27 S HA -0.107 4.363 4.470 -0.001 0.000 0.225 27 S C 1.998 176.594 174.600 -0.007 0.000 1.030 27 S CA 0.937 59.140 58.200 0.005 0.000 0.999 27 S CB -0.123 63.093 63.200 0.028 0.000 0.844 27 S HN 0.210 nan 8.310 nan 0.000 0.459 28 I N 1.005 121.560 120.570 -0.024 0.000 2.179 28 I HA -0.108 4.061 4.170 -0.001 0.000 0.242 28 I C 2.408 178.513 176.117 -0.020 0.000 1.088 28 I CA 1.073 62.361 61.300 -0.020 0.000 1.357 28 I CB -0.344 37.637 38.000 -0.032 0.000 1.051 28 I HN 0.207 nan 8.210 nan 0.000 0.409 29 V N 0.884 120.779 119.914 -0.033 0.000 2.427 29 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 29 V C 2.488 178.571 176.094 -0.019 0.000 1.051 29 V CA 1.765 64.047 62.300 -0.030 0.000 1.048 29 V CB -0.663 31.134 31.823 -0.043 0.000 0.666 29 V HN 0.415 nan 8.190 nan 0.000 0.456 30 K N 0.041 120.432 120.400 -0.016 0.000 2.074 30 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 30 K C 1.975 178.573 176.600 -0.004 0.000 1.048 30 K CA 2.062 58.344 56.287 -0.008 0.000 0.926 30 K CB -0.213 32.285 32.500 -0.003 0.000 0.713 30 K HN 0.346 nan 8.250 nan 0.000 0.444 31 V N 1.542 121.456 119.914 -0.001 0.000 2.379 31 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 31 V C 2.294 178.387 176.094 -0.002 0.000 1.044 31 V CA 1.429 63.731 62.300 0.003 0.000 1.036 31 V CB -0.361 31.470 31.823 0.013 0.000 0.664 31 V HN 0.331 nan 8.190 nan 0.000 0.453 32 L N 1.130 122.350 121.223 -0.005 0.000 2.081 32 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 32 L C 2.720 179.584 176.870 -0.011 0.000 1.080 32 L CA 2.065 56.899 54.840 -0.009 0.000 0.754 32 L CB -0.989 41.063 42.059 -0.011 0.000 0.893 32 L HN 0.597 nan 8.230 nan 0.000 0.433 33 S N -0.164 115.529 115.700 -0.012 0.000 2.442 33 S HA -0.102 4.368 4.470 -0.001 0.000 0.236 33 S C 1.894 176.487 174.600 -0.013 0.000 1.007 33 S CA 0.959 59.151 58.200 -0.013 0.000 0.965 33 S CB -0.626 62.566 63.200 -0.014 0.000 0.773 33 S HN 0.453 nan 8.310 nan 0.000 0.504 34 G N 0.805 109.598 108.800 -0.011 0.000 2.712 34 G HA2 0.281 4.241 3.960 -0.001 0.000 0.212 34 G HA3 0.281 4.241 3.960 -0.001 0.000 0.212 34 G C 0.497 175.390 174.900 -0.013 0.000 1.142 34 G CA -0.271 44.823 45.100 -0.010 0.000 0.789 34 G HN 0.582 nan 8.290 nan 0.000 0.535 35 I N 1.305 121.866 120.570 -0.014 0.000 2.294 35 I HA 0.129 4.298 4.170 -0.001 0.000 0.295 35 I C 1.063 177.169 176.117 -0.018 0.000 1.098 35 I CA -0.105 61.184 61.300 -0.018 0.000 1.277 35 I CB 1.208 39.196 38.000 -0.020 0.000 1.434 35 I HN 0.139 nan 8.210 nan 0.000 0.498 36 E N 3.105 123.294 120.200 -0.019 0.000 2.208 36 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 36 E C 0.483 177.072 176.600 -0.017 0.000 0.988 36 E CA 1.011 57.400 56.400 -0.018 0.000 0.828 36 E CB 0.145 29.835 29.700 -0.017 0.000 0.763 36 E HN 0.764 nan 8.360 nan 0.000 0.478 37 D N 0.067 120.456 120.400 -0.018 0.000 2.427 37 D HA 0.025 4.665 4.640 -0.001 0.000 0.224 37 D C -0.038 176.253 176.300 -0.016 0.000 1.157 37 D CA -0.322 53.669 54.000 -0.016 0.000 0.828 37 D CB -0.097 40.693 40.800 -0.017 0.000 0.974 37 D HN -0.041 nan 8.370 nan 0.000 0.498 38 L N 1.725 122.938 121.223 -0.017 0.000 2.456 38 L HA 0.131 4.471 4.340 -0.001 0.000 0.277 38 L C 0.955 177.819 176.870 -0.010 0.000 1.124 38 L CA 0.046 54.875 54.840 -0.017 0.000 0.880 38 L CB 0.878 42.927 42.059 -0.017 0.000 1.192 38 L HN 0.148 nan 8.230 nan 0.000 0.463 39 V N 2.171 122.079 119.914 -0.010 0.000 3.565 39 V HA 0.297 4.416 4.120 -0.001 0.000 0.260 39 V C 0.609 176.707 176.094 0.006 0.000 1.231 39 V CA 0.351 62.653 62.300 0.003 0.000 1.100 39 V CB -0.143 31.681 31.823 0.002 0.000 0.807 39 V HN 0.815 nan 8.190 nan 0.000 0.454 40 C N -0.121 119.171 119.300 -0.012 0.000 3.006 40 C HA 0.755 5.215 4.460 -0.001 0.000 0.359 40 C C -0.933 174.039 174.990 -0.031 0.000 1.103 40 C CA -0.284 58.724 59.018 -0.018 0.000 1.286 40 C CB 1.116 28.832 27.740 -0.040 0.000 1.694 40 C HN 0.285 nan 8.230 nan 0.000 0.511 41 V N 5.594 125.497 119.914 -0.018 0.000 2.604 41 V HA 0.711 4.830 4.120 -0.001 0.000 0.305 41 V C -0.307 175.781 176.094 -0.011 0.000 1.043 41 V CA -0.398 61.894 62.300 -0.014 0.000 0.888 41 V CB 1.944 33.778 31.823 0.017 0.000 0.995 41 V HN 0.780 nan 8.190 nan 0.000 0.429 42 V N 4.086 123.982 119.914 -0.029 0.000 2.715 42 V HA 0.626 4.746 4.120 -0.001 0.000 0.310 42 V C -0.720 175.398 176.094 0.039 0.000 1.054 42 V CA -0.701 61.577 62.300 -0.037 0.000 0.928 42 V CB 2.034 33.812 31.823 -0.073 0.000 1.007 42 V HN 1.157 nan 8.190 nan 0.000 0.437 43 H N 0.766 119.871 119.070 0.058 0.000 2.690 43 H HA 0.846 5.402 4.556 -0.000 0.000 0.368 43 H C 0.087 175.462 175.328 0.080 0.000 1.150 43 H CA -0.280 55.793 56.048 0.042 0.000 1.174 43 H CB 1.537 31.292 29.762 -0.011 0.000 1.684 43 H HN 0.778 nan 8.280 nan 0.000 0.538 44 G N -0.352 108.566 108.800 0.196 0.000 2.588 44 G HA2 0.388 4.348 3.960 -0.001 0.000 0.278 44 G HA3 0.388 4.348 3.960 -0.001 0.000 0.278 44 G C 0.640 175.657 174.900 0.195 0.000 1.307 44 G CA -0.515 44.687 45.100 0.170 0.000 1.016 44 G HN 0.902 nan 8.290 nan 0.000 0.503 45 G N -1.846 107.026 108.800 0.120 0.000 2.724 45 G HA2 0.445 4.405 3.960 -0.001 0.000 0.205 45 G HA3 0.445 4.405 3.960 -0.001 0.000 0.205 45 G C 1.224 176.217 174.900 0.155 0.000 1.112 45 G CA 1.000 46.147 45.100 0.078 0.000 0.793 45 G HN 1.778 nan 8.290 nan 0.000 0.526 46 G N 0.762 109.703 108.800 0.236 0.000 2.634 46 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.309 46 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.309 46 G C 1.571 176.665 174.900 0.323 0.000 1.265 46 G CA 1.977 47.272 45.100 0.324 0.000 0.998 46 G HN 1.403 nan 8.290 nan 0.000 0.551 47 S N -0.369 115.489 115.700 0.263 0.000 2.607 47 S HA 0.319 4.788 4.470 -0.001 0.000 0.224 47 S C 1.608 176.259 174.600 0.085 0.000 0.969 47 S CA 1.349 59.655 58.200 0.177 0.000 0.927 47 S CB -0.110 63.139 63.200 0.082 0.000 0.772 47 S HN 0.501 nan 8.310 nan 0.000 0.533 48 F N 1.385 121.352 119.950 0.028 0.000 2.727 48 F HA 0.422 4.948 4.527 -0.001 0.000 0.302 48 F C 2.023 177.826 175.800 0.004 0.000 1.097 48 F CA 0.044 58.033 58.000 -0.019 0.000 1.330 48 F CB 0.411 39.353 39.000 -0.096 0.000 1.084 48 F HN 0.431 nan 8.300 nan 0.000 0.578 49 G N -1.564 107.311 108.800 0.125 0.000 2.798 49 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.202 49 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.202 49 G C 0.849 175.735 174.900 -0.024 0.000 1.149 49 G CA -0.014 45.068 45.100 -0.029 0.000 0.713 49 G HN 0.282 nan 8.290 nan 0.000 0.749 50 H N 0.392 119.545 119.070 0.139 0.000 2.421 50 H HA 0.150 4.705 4.556 -0.001 0.000 0.298 50 H C 2.405 177.792 175.328 0.098 0.000 1.087 50 H CA 1.134 57.249 56.048 0.111 0.000 1.330 50 H CB 0.185 30.006 29.762 0.098 0.000 1.388 50 H HN 0.258 nan 8.280 nan 0.000 0.526 51 I N 0.421 121.121 120.570 0.216 0.000 2.233 51 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 51 I C 1.941 178.103 176.117 0.074 0.000 1.093 51 I CA 0.993 62.366 61.300 0.121 0.000 1.380 51 I CB -0.008 38.056 38.000 0.105 0.000 1.067 51 I HN 0.149 nan 8.210 nan 0.000 0.413 52 K N 1.206 121.662 120.400 0.094 0.000 2.217 52 K HA 0.112 4.432 4.320 -0.001 0.000 0.202 52 K C 1.070 177.822 176.600 0.254 0.000 1.051 52 K CA 0.464 56.852 56.287 0.168 0.000 0.952 52 K CB -0.367 32.214 32.500 0.135 0.000 0.736 52 K HN 0.234 nan 8.250 nan 0.000 0.453 56 F N 1.061 121.021 119.950 0.017 0.000 2.695 56 F HA 0.383 4.910 4.527 -0.000 0.000 0.303 56 F C 1.132 176.970 175.800 0.063 0.000 1.091 56 F CA 0.887 58.909 58.000 0.036 0.000 1.300 56 F CB 1.884 40.908 39.000 0.039 0.000 1.071 56 F HN 0.263 nan 8.300 nan 0.000 0.578 57 G N 1.611 110.506 108.800 0.158 0.000 2.248 57 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.263 57 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.263 57 G C -0.467 174.536 174.900 0.171 0.000 1.082 57 G CA -0.345 44.838 45.100 0.138 0.000 0.863 57 G HN 0.271 nan 8.290 nan 0.000 0.495 58 L N 0.952 122.278 121.223 0.172 0.000 2.365 58 L HA 0.571 4.911 4.340 -0.001 0.000 0.273 58 L C -1.561 175.392 176.870 0.139 0.000 1.000 58 L CA -2.381 52.558 54.840 0.166 0.000 0.819 58 L CB 2.385 44.533 42.059 0.149 0.000 1.284 58 L HN 0.031 nan 8.230 nan 0.000 0.418 59 P HA 0.393 nan 4.420 nan 0.000 0.272 59 P C -0.341 177.031 177.300 0.120 0.000 1.230 59 P CA 0.065 63.242 63.100 0.128 0.000 0.788 59 P CB 1.607 33.374 31.700 0.111 0.000 0.949 60 G N 0.542 109.413 108.800 0.119 0.000 2.315 60 G HA2 0.353 4.312 3.960 -0.001 0.000 0.294 60 G HA3 0.353 4.312 3.960 -0.001 0.000 0.294 60 G C -3.413 171.512 174.900 0.042 0.000 1.300 60 G CA -0.861 44.289 45.100 0.083 0.000 0.843 60 G HN 0.276 nan 8.290 nan 0.000 0.527 61 P HA 0.236 nan 4.420 nan 0.000 0.269 61 P C -0.453 176.796 177.300 -0.085 0.000 1.215 61 P CA -0.118 62.959 63.100 -0.039 0.000 0.780 61 P CB 0.579 32.270 31.700 -0.015 0.000 0.898 62 K N 2.625 122.889 120.400 -0.227 0.000 2.339 62 K HA 0.220 4.539 4.320 -0.001 0.000 0.286 62 K C -0.156 176.409 176.600 -0.057 0.000 1.050 62 K CA -0.097 55.987 56.287 -0.338 0.000 0.956 62 K CB -0.173 32.017 32.500 -0.518 0.000 0.990 62 K HN 0.582 nan 8.250 nan 0.000 0.475 63 N N 2.824 121.565 118.700 0.069 0.000 3.106 63 N HA 0.317 5.057 4.740 -0.001 0.000 0.253 63 N C -2.739 172.850 175.510 0.132 0.000 1.506 63 N CA -1.428 51.670 53.050 0.081 0.000 0.876 63 N CB 1.142 39.667 38.487 0.064 0.000 1.452 63 N HN 0.081 nan 8.380 nan 0.000 0.542 64 P HA -0.164 nan 4.420 nan 0.000 0.216 64 P C 1.107 178.500 177.300 0.156 0.000 1.150 64 P CA 1.437 64.606 63.100 0.113 0.000 0.837 64 P CB 0.222 31.971 31.700 0.083 0.000 0.786 65 R N 0.129 120.731 120.500 0.170 0.000 2.066 65 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 65 R C 2.277 178.788 176.300 0.351 0.000 1.131 65 R CA 2.204 58.457 56.100 0.256 0.000 0.955 65 R CB -0.733 29.672 30.300 0.174 0.000 0.851 65 R HN 0.207 nan 8.270 nan 0.000 0.432 66 S N -0.271 115.610 115.700 0.302 0.000 2.419 66 S HA -0.064 4.405 4.470 -0.001 0.000 0.233 66 S C 1.981 176.773 174.600 0.321 0.000 1.016 66 S CA 1.414 59.827 58.200 0.354 0.000 0.974 66 S CB -0.087 63.345 63.200 0.387 0.000 0.786 66 S HN 0.310 nan 8.310 nan 0.000 0.492 67 S N 1.864 117.757 115.700 0.321 0.000 2.355 67 S HA 0.086 4.556 4.470 -0.001 0.000 0.222 67 S C 1.804 176.422 174.600 0.030 0.000 1.031 67 S CA 1.157 59.450 58.200 0.155 0.000 0.993 67 S CB -0.392 62.911 63.200 0.172 0.000 0.859 67 S HN 0.428 nan 8.310 nan 0.000 0.453 68 I N 1.757 122.357 120.570 0.050 0.000 2.315 68 I HA -0.097 4.073 4.170 -0.001 0.000 0.248 68 I C 2.628 178.583 176.117 -0.270 0.000 1.117 68 I CA 1.291 62.560 61.300 -0.052 0.000 1.404 68 I CB -1.920 36.089 38.000 0.016 0.000 1.071 68 I HN 0.348 nan 8.210 nan 0.000 0.419 69 G N -0.337 108.264 108.800 -0.332 0.000 2.422 69 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 69 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 69 G C 1.733 176.503 174.900 -0.218 0.000 1.146 69 G CA 0.524 45.268 45.100 -0.594 0.000 0.769 69 G HN 0.313 nan 8.290 nan 0.000 0.547 70 Y N 2.280 122.436 120.300 -0.241 0.000 2.081 70 Y HA -0.223 4.326 4.550 -0.001 0.000 0.280 70 Y C 3.165 178.967 175.900 -0.163 0.000 1.163 70 Y CA 1.983 59.925 58.100 -0.264 0.000 1.135 70 Y CB -0.354 37.794 38.460 -0.521 0.000 0.970 70 Y HN 0.241 nan 8.280 nan 0.000 0.498 71 S N 0.286 116.054 115.700 0.112 0.000 2.370 71 S HA -0.221 4.248 4.470 -0.001 0.000 0.226 71 S C 2.060 176.665 174.600 0.009 0.000 1.033 71 S CA 1.831 60.079 58.200 0.082 0.000 1.011 71 S CB -0.550 62.664 63.200 0.023 0.000 0.852 71 S HN 0.481 nan 8.310 nan 0.000 0.457 72 I N 0.865 121.369 120.570 -0.109 0.000 2.286 72 I HA -0.111 4.059 4.170 -0.001 0.000 0.245 72 I C 2.178 178.266 176.117 -0.048 0.000 1.104 72 I CA 0.707 61.939 61.300 -0.113 0.000 1.397 72 I CB -0.374 37.461 38.000 -0.275 0.000 1.072 72 I HN 0.125 nan 8.210 nan 0.000 0.417 73 V N 0.433 120.306 119.914 -0.069 0.000 2.287 73 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 73 V C 2.526 178.628 176.094 0.013 0.000 1.053 73 V CA 2.374 64.665 62.300 -0.015 0.000 1.027 73 V CB -0.882 30.914 31.823 -0.046 0.000 0.646 73 V HN 0.480 nan 8.190 nan 0.000 0.447 74 H N 0.401 119.416 119.070 -0.091 0.000 2.321 74 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 74 H C 2.463 177.797 175.328 0.010 0.000 1.087 74 H CA 2.050 58.076 56.048 -0.037 0.000 1.319 74 H CB -0.177 29.557 29.762 -0.048 0.000 1.379 74 H HN 0.091 nan 8.280 nan 0.000 0.501 75 R N 1.284 121.737 120.500 -0.078 0.000 2.083 75 R HA -0.098 4.242 4.340 -0.001 0.000 0.237 75 R C -0.012 176.225 176.300 -0.104 0.000 1.137 75 R CA 1.345 57.377 56.100 -0.113 0.000 0.951 75 R CB -0.846 29.442 30.300 -0.021 0.000 0.851 75 R HN 0.409 nan 8.270 nan 0.000 0.434 79 N N 1.538 120.110 118.700 -0.215 0.000 2.104 79 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 79 N C 1.865 177.169 175.510 -0.343 0.000 1.024 79 N CA 1.306 54.254 53.050 -0.170 0.000 0.853 79 N CB 0.077 38.559 38.487 -0.008 0.000 1.008 79 N HN -0.003 nan 8.380 nan 0.000 0.424 80 L N 1.158 122.026 121.223 -0.592 0.000 2.027 80 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 80 L C 1.716 178.207 176.870 -0.632 0.000 1.074 80 L CA 1.801 56.099 54.840 -0.904 0.000 0.745 80 L CB -0.662 40.674 42.059 -1.205 0.000 0.898 80 L HN 0.103 nan 8.230 nan 0.000 0.433 81 D N -0.742 119.345 120.400 -0.521 0.000 2.149 81 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 81 D C 1.280 177.430 176.300 -0.251 0.000 0.990 81 D CA 0.830 54.621 54.000 -0.349 0.000 0.839 81 D CB -0.102 40.489 40.800 -0.348 0.000 0.948 81 D HN 0.326 nan 8.370 nan 0.000 0.460 85 I N 1.635 122.140 120.570 -0.109 0.000 2.208 85 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 85 I C 2.229 178.312 176.117 -0.057 0.000 1.097 85 I CA 2.216 63.481 61.300 -0.058 0.000 1.363 85 I CB -0.945 37.028 38.000 -0.044 0.000 1.051 85 I HN 0.432 nan 8.210 nan 0.000 0.413 86 D N 1.196 121.551 120.400 -0.074 0.000 2.104 86 D HA -0.056 4.583 4.640 -0.001 0.000 0.194 86 D C 1.408 177.675 176.300 -0.054 0.000 0.994 86 D CA 1.067 55.032 54.000 -0.059 0.000 0.830 86 D CB -0.225 40.536 40.800 -0.065 0.000 0.959 86 D HN 0.307 nan 8.370 nan 0.000 0.452 95 P HA 0.371 nan 4.420 nan 0.000 0.279 95 P C -0.823 176.495 177.300 0.030 0.000 1.252 95 P CA -0.536 62.602 63.100 0.063 0.000 0.811 95 P CB 1.450 33.162 31.700 0.020 0.000 1.035 96 I N 0.783 121.295 120.570 -0.097 0.000 2.586 96 I HA 0.198 4.367 4.170 -0.001 0.000 0.288 96 I C -0.617 175.348 176.117 -0.253 0.000 1.147 96 I CA -0.479 60.640 61.300 -0.301 0.000 1.047 96 I CB 1.585 39.102 38.000 -0.804 0.000 1.244 96 I HN 0.372 nan 8.210 nan 0.000 0.429 97 S N 6.093 121.712 115.700 -0.134 0.000 2.548 97 S HA 0.660 5.130 4.470 -0.001 0.000 0.277 97 S C -0.342 174.209 174.600 -0.081 0.000 1.315 97 S CA -0.599 57.585 58.200 -0.027 0.000 1.050 97 S CB 1.297 64.561 63.200 0.106 0.000 0.918 97 S HN 0.492 nan 8.310 nan 0.000 0.497 98 V N 4.152 124.022 119.914 -0.073 0.000 2.380 98 V HA 0.347 4.467 4.120 -0.001 0.000 0.268 98 V C -2.575 173.422 176.094 -0.162 0.000 1.008 98 V CA -1.604 60.660 62.300 -0.060 0.000 0.823 98 V CB 0.615 32.446 31.823 0.013 0.000 1.053 98 V HN 0.733 nan 8.190 nan 0.000 0.446 99 P HA 0.294 nan 4.420 nan 0.000 0.276 99 P C 1.124 178.216 177.300 -0.346 0.000 1.230 99 P CA -0.366 62.505 63.100 -0.382 0.000 0.776 99 P CB 1.017 32.672 31.700 -0.074 0.000 0.888 100 I N 2.010 122.294 120.570 -0.478 0.000 2.248 100 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 100 I C 1.993 177.877 176.117 -0.389 0.000 1.107 100 I CA 1.948 62.898 61.300 -0.583 0.000 1.373 100 I CB -1.750 35.828 38.000 -0.702 0.000 1.055 100 I HN 0.351 nan 8.210 nan 0.000 0.418 101 S N 0.527 116.065 115.700 -0.270 0.000 2.474 101 S HA 0.009 4.478 4.470 -0.001 0.000 0.235 101 S C 1.869 176.408 174.600 -0.102 0.000 0.997 101 S CA 0.727 58.829 58.200 -0.163 0.000 0.949 101 S CB -0.395 62.584 63.200 -0.370 0.000 0.766 101 S HN 0.413 nan 8.310 nan 0.000 0.517 102 A N 0.567 123.319 122.820 -0.112 0.000 2.308 102 A HA 0.535 4.855 4.320 -0.001 0.000 0.217 102 A C 0.709 178.276 177.584 -0.028 0.000 1.216 102 A CA -0.339 51.667 52.037 -0.051 0.000 0.864 102 A CB -0.148 18.833 19.000 -0.031 0.000 0.902 102 A HN 0.491 nan 8.150 nan 0.000 0.499 103 L N 0.176 121.373 121.223 -0.042 0.000 2.399 103 L HA 0.378 4.717 4.340 -0.001 0.000 0.265 103 L C 0.534 177.454 176.870 0.084 0.000 1.089 103 L CA -0.875 53.960 54.840 -0.008 0.000 0.802 103 L CB 0.690 42.697 42.059 -0.088 0.000 1.180 103 L HN 0.215 nan 8.230 nan 0.000 0.454 104 R N 0.537 121.068 120.500 0.051 0.000 2.643 104 R HA 0.203 4.543 4.340 -0.001 0.000 0.270 104 R C -1.241 175.112 176.300 0.089 0.000 1.061 104 R CA -0.065 56.067 56.100 0.053 0.000 1.107 104 R CB 0.572 30.869 30.300 -0.005 0.000 0.999 104 R HN 0.415 nan 8.270 nan 0.000 0.460 105 Y N 1.831 122.069 120.300 -0.102 0.000 2.406 105 Y HA 0.172 4.722 4.550 -0.001 0.000 0.340 105 Y C -0.919 174.843 175.900 -0.230 0.000 0.975 105 Y CA -1.023 56.888 58.100 -0.316 0.000 1.056 105 Y CB 1.447 39.670 38.460 -0.395 0.000 1.210 105 Y HN 0.695 nan 8.280 nan 0.000 0.448 106 D N 2.466 122.291 120.400 -0.958 0.000 2.712 106 D HA 0.328 4.967 4.640 -0.001 0.000 0.300 106 D C 1.054 176.852 176.300 -0.836 0.000 1.521 106 D CA 0.266 53.868 54.000 -0.664 0.000 0.790 106 D CB 0.374 40.963 40.800 -0.353 0.000 1.155 106 D HN 0.976 nan 8.370 nan 0.000 0.456 107 G N 0.287 108.082 108.800 -1.675 0.000 2.308 107 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.221 107 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.221 107 G C 0.330 174.836 174.900 -0.656 0.000 1.032 107 G CA -0.259 44.276 45.100 -0.942 0.000 0.623 107 G HN 0.476 nan 8.290 nan 0.000 0.506 108 R N -0.659 119.440 120.500 -0.669 0.000 2.854 108 R HA 0.684 5.024 4.340 -0.001 0.000 0.271 108 R C -0.799 175.157 176.300 -0.574 0.000 0.996 108 R CA -0.840 55.022 56.100 -0.397 0.000 0.961 108 R CB 1.013 31.232 30.300 -0.135 0.000 1.182 108 R HN 0.043 nan 8.270 nan 0.000 0.479 109 F N 0.256 120.077 119.950 -0.215 0.000 2.375 109 F HA 0.090 4.617 4.527 -0.000 0.000 0.333 109 F C 0.938 176.481 175.800 -0.427 0.000 1.104 109 F CA -0.296 57.455 58.000 -0.415 0.000 1.149 109 F CB 0.584 39.074 39.000 -0.849 0.000 1.190 109 F HN 0.286 nan 8.300 nan 0.000 0.533 110 D N 1.953 122.275 120.400 -0.129 0.000 2.422 110 D HA 0.040 4.680 4.640 -0.001 0.000 0.227 110 D C -0.089 176.149 176.300 -0.103 0.000 1.190 110 D CA 0.025 53.975 54.000 -0.082 0.000 0.905 110 D CB -0.145 40.629 40.800 -0.044 0.000 1.034 110 D HN 0.354 nan 8.370 nan 0.000 0.507 111 Y N 1.679 122.015 120.300 0.061 0.000 2.462 111 Y HA 0.023 4.573 4.550 -0.001 0.000 0.293 111 Y C 2.276 178.187 175.900 0.018 0.000 1.195 111 Y CA 0.064 58.186 58.100 0.036 0.000 1.276 111 Y CB 0.041 38.525 38.460 0.040 0.000 1.082 111 Y HN 0.287 nan 8.280 nan 0.000 0.514 112 T N 0.783 115.406 114.554 0.115 0.000 2.699 112 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 112 T C -0.465 174.247 174.700 0.020 0.000 1.036 112 T CA 1.591 63.724 62.100 0.056 0.000 1.147 112 T CB -0.983 67.892 68.868 0.012 0.000 0.862 112 T HN 0.266 nan 8.240 nan 0.000 0.446 113 P HA 0.004 nan 4.420 nan 0.000 0.216 113 P C 1.724 179.045 177.300 0.034 0.000 1.153 113 P CA 0.653 63.725 63.100 -0.046 0.000 0.848 113 P CB -0.185 31.528 31.700 0.021 0.000 0.787 114 L N -1.174 120.151 121.223 0.170 0.000 2.093 114 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 114 L C 2.001 178.967 176.870 0.159 0.000 1.085 114 L CA 1.514 56.495 54.840 0.235 0.000 0.755 114 L CB -0.540 41.645 42.059 0.210 0.000 0.904 114 L HN -0.155 nan 8.230 nan 0.000 0.435 115 I N 0.052 120.679 120.570 0.095 0.000 2.315 115 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 115 I C 2.675 178.811 176.117 0.032 0.000 1.117 115 I CA 1.264 62.600 61.300 0.059 0.000 1.404 115 I CB -1.170 36.857 38.000 0.044 0.000 1.071 115 I HN 0.380 nan 8.210 nan 0.000 0.419 116 R N -0.280 120.194 120.500 -0.042 0.000 2.096 116 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 116 R C 2.308 178.553 176.300 -0.092 0.000 1.127 116 R CA 1.295 57.324 56.100 -0.119 0.000 0.968 116 R CB -0.475 29.672 30.300 -0.255 0.000 0.861 116 R HN 0.299 nan 8.270 nan 0.000 0.440 117 Y N 1.114 121.431 120.300 0.028 0.000 2.200 117 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 117 Y C 2.276 178.280 175.900 0.174 0.000 1.137 117 Y CA 0.780 58.918 58.100 0.063 0.000 1.163 117 Y CB -0.483 37.957 38.460 -0.033 0.000 0.988 117 Y HN -0.059 nan 8.280 nan 0.000 0.518 118 I N -0.063 120.665 120.570 0.263 0.000 2.127 118 I HA -0.362 3.808 4.170 -0.001 0.000 0.241 118 I C 2.010 178.210 176.117 0.138 0.000 1.075 118 I CA 1.746 63.149 61.300 0.172 0.000 1.334 118 I CB -0.483 37.578 38.000 0.101 0.000 1.040 118 I HN 0.145 nan 8.210 nan 0.000 0.405 119 D N 1.084 121.545 120.400 0.101 0.000 2.172 119 D HA -0.211 4.429 4.640 -0.001 0.000 0.196 119 D C 2.078 178.437 176.300 0.098 0.000 0.999 119 D CA 1.781 55.824 54.000 0.072 0.000 0.856 119 D CB -0.223 40.601 40.800 0.040 0.000 0.934 119 D HN 0.439 nan 8.370 nan 0.000 0.453 120 A N -0.644 122.279 122.820 0.172 0.000 2.206 120 A HA 0.373 4.692 4.320 -0.001 0.000 0.211 120 A C 1.805 179.493 177.584 0.173 0.000 1.158 120 A CA 1.299 53.473 52.037 0.228 0.000 0.761 120 A CB -0.037 19.204 19.000 0.403 0.000 0.801 120 A HN 0.303 nan 8.150 nan 0.000 0.473 121 G N -2.424 106.466 108.800 0.150 0.000 2.159 121 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.227 121 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.227 121 G C -0.031 174.818 174.900 -0.084 0.000 0.986 121 G CA 0.030 45.128 45.100 -0.003 0.000 0.651 121 G HN 0.282 nan 8.290 nan 0.000 0.523 122 F N -0.253 119.746 119.950 0.083 0.000 2.368 122 F HA 0.623 5.149 4.527 -0.002 0.000 0.315 122 F C 0.937 176.753 175.800 0.027 0.000 1.145 122 F CA -0.808 57.221 58.000 0.049 0.000 1.095 122 F CB 1.452 40.483 39.000 0.052 0.000 1.286 122 F HN -0.070 nan 8.300 nan 0.000 0.530 123 V N 3.963 123.992 119.914 0.191 0.000 2.304 123 V HA 0.256 4.375 4.120 -0.001 0.000 0.269 123 V C -2.120 174.015 176.094 0.069 0.000 1.036 123 V CA -1.788 60.572 62.300 0.101 0.000 0.840 123 V CB 0.473 32.325 31.823 0.048 0.000 1.036 123 V HN 0.455 nan 8.190 nan 0.000 0.466 124 P HA 0.232 nan 4.420 nan 0.000 0.275 124 P C -0.769 176.527 177.300 -0.007 0.000 1.227 124 P CA -0.002 63.086 63.100 -0.020 0.000 0.781 124 P CB 1.723 33.444 31.700 0.035 0.000 0.906 125 V N 2.195 122.100 119.914 -0.016 0.000 2.487 125 V HA 0.503 4.623 4.120 -0.001 0.000 0.298 125 V C 0.403 176.502 176.094 0.008 0.000 1.028 125 V CA -0.167 62.152 62.300 0.032 0.000 0.860 125 V CB 1.457 33.336 31.823 0.092 0.000 0.991 125 V HN 0.709 nan 8.190 nan 0.000 0.427 126 S N 3.370 119.044 115.700 -0.044 0.000 2.740 126 S HA 0.973 5.442 4.470 -0.001 0.000 0.300 126 S C -1.695 172.747 174.600 -0.263 0.000 1.147 126 S CA -0.467 57.600 58.200 -0.222 0.000 0.871 126 S CB 1.922 65.002 63.200 -0.200 0.000 1.173 126 S HN 0.792 nan 8.310 nan 0.000 0.510 127 Y N -1.780 118.353 120.300 -0.278 0.000 2.677 127 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 127 Y C 0.049 175.829 175.900 -0.199 0.000 1.196 127 Y CA -1.161 56.688 58.100 -0.419 0.000 1.059 127 Y CB 0.150 38.119 38.460 -0.818 0.000 1.315 127 Y HN 0.776 nan 8.280 nan 0.000 0.455 128 G N 1.298 110.135 108.800 0.061 0.000 2.353 128 G HA2 0.377 4.337 3.960 -0.001 0.000 0.239 128 G HA3 0.377 4.337 3.960 -0.001 0.000 0.239 128 G C -1.028 173.955 174.900 0.139 0.000 1.295 128 G CA 0.762 45.905 45.100 0.072 0.000 0.884 128 G HN 0.702 nan 8.290 nan 0.000 0.537 129 D N -0.244 120.209 120.400 0.090 0.000 2.622 129 D HA 0.344 4.984 4.640 -0.001 0.000 0.255 129 D C 0.069 176.402 176.300 0.055 0.000 1.246 129 D CA -0.391 53.661 54.000 0.087 0.000 0.795 129 D CB 1.997 42.785 40.800 -0.021 0.000 1.369 129 D HN 0.517 nan 8.370 nan 0.000 0.425 130 V N 0.476 120.335 119.914 -0.092 0.000 3.003 130 V HA 0.773 4.892 4.120 -0.001 0.000 0.305 130 V C -0.406 175.653 176.094 -0.058 0.000 1.078 130 V CA 0.028 62.180 62.300 -0.247 0.000 1.083 130 V CB 0.462 31.729 31.823 -0.927 0.000 1.039 130 V HN 0.584 nan 8.190 nan 0.000 0.481 131 Y N 0.253 120.523 120.300 -0.051 0.000 2.638 131 Y HA 0.727 5.276 4.550 -0.001 0.000 0.335 131 Y C -0.826 175.259 175.900 0.308 0.000 1.155 131 Y CA -1.706 56.471 58.100 0.129 0.000 1.046 131 Y CB 1.451 39.937 38.460 0.044 0.000 1.303 131 Y HN 0.575 nan 8.280 nan 0.000 0.460 132 I N 3.612 124.338 120.570 0.259 0.000 2.363 132 I HA 0.171 4.341 4.170 -0.001 0.000 0.292 132 I C 1.005 177.108 176.117 -0.022 0.000 1.075 132 I CA -0.070 61.327 61.300 0.162 0.000 1.333 132 I CB 1.308 39.404 38.000 0.161 0.000 1.415 132 I HN 0.794 nan 8.210 nan 0.000 0.502 133 K N 4.825 125.094 120.400 -0.219 0.000 2.137 133 K HA -0.022 4.298 4.320 -0.001 0.000 0.202 133 K C -0.133 176.536 176.600 0.115 0.000 1.052 133 K CA 1.138 57.329 56.287 -0.161 0.000 0.961 133 K CB 0.399 32.740 32.500 -0.265 0.000 0.741 133 K HN 0.893 nan 8.250 nan 0.000 0.452 134 D N -2.766 117.642 120.400 0.014 0.000 2.779 134 D HA 0.002 4.642 4.640 -0.001 0.000 0.331 134 D C 0.300 176.535 176.300 -0.107 0.000 1.331 134 D CA -0.648 53.353 54.000 0.002 0.000 0.866 134 D CB 0.385 41.195 40.800 0.017 0.000 1.409 134 D HN -0.275 nan 8.370 nan 0.000 0.486 135 E N -1.042 119.048 120.200 -0.182 0.000 2.147 135 E HA -0.215 4.135 4.350 -0.001 0.000 0.199 135 E C 0.555 176.822 176.600 -0.555 0.000 1.005 135 E CA 1.779 57.937 56.400 -0.404 0.000 0.810 135 E CB -0.106 29.251 29.700 -0.571 0.000 0.736 135 E HN 0.517 nan 8.360 nan 0.000 0.460 136 H N -1.721 117.270 119.070 -0.130 0.000 2.662 136 H HA 0.376 4.931 4.556 -0.001 0.000 0.268 136 H C -0.280 174.897 175.328 -0.251 0.000 1.152 136 H CA 0.560 56.503 56.048 -0.176 0.000 1.072 136 H CB 0.124 29.822 29.762 -0.107 0.000 1.660 136 H HN 0.079 nan 8.280 nan 0.000 0.584 137 S N -0.155 115.405 115.700 -0.233 0.000 2.537 137 S HA 0.548 5.018 4.470 -0.001 0.000 0.270 137 S C -1.553 172.881 174.600 -0.276 0.000 1.142 137 S CA -0.847 57.206 58.200 -0.246 0.000 0.870 137 S CB 2.166 65.318 63.200 -0.079 0.000 1.112 137 S HN 0.014 nan 8.310 nan 0.000 0.466 138 Y N 0.485 120.761 120.300 -0.040 0.000 2.429 138 Y HA 0.809 5.359 4.550 -0.000 0.000 0.342 138 Y C 0.855 176.652 175.900 -0.173 0.000 1.004 138 Y CA -0.387 57.672 58.100 -0.069 0.000 1.075 138 Y CB 2.145 40.675 38.460 0.117 0.000 1.214 138 Y HN 1.147 nan 8.280 nan 0.000 0.455 139 G N 1.832 110.461 108.800 -0.284 0.000 2.644 139 G HA2 0.754 4.713 3.960 -0.001 0.000 0.307 139 G HA3 0.754 4.713 3.960 -0.001 0.000 0.307 139 G C -1.494 173.387 174.900 -0.031 0.000 1.250 139 G CA -0.868 44.049 45.100 -0.306 0.000 0.996 139 G HN 0.525 nan 8.290 nan 0.000 0.489 140 I N 0.237 120.949 120.570 0.237 0.000 2.447 140 I HA 0.209 4.379 4.170 -0.001 0.000 0.287 140 I C -1.465 174.925 176.117 0.454 0.000 1.023 140 I CA -0.682 60.795 61.300 0.294 0.000 1.083 140 I CB 2.194 40.294 38.000 0.168 0.000 1.245 140 I HN 0.400 nan 8.210 nan 0.000 0.434 141 Y N 6.485 126.948 120.300 0.271 0.000 2.404 141 Y HA 0.298 4.847 4.550 -0.001 0.000 0.344 141 Y C 0.832 176.768 175.900 0.060 0.000 0.970 141 Y CA -0.576 57.594 58.100 0.117 0.000 1.180 141 Y CB 1.048 39.418 38.460 -0.149 0.000 1.138 141 Y HN 0.643 nan 8.280 nan 0.000 0.510 142 S N 2.107 117.784 115.700 -0.038 0.000 2.608 142 S HA 0.262 4.732 4.470 -0.001 0.000 0.261 142 S C 1.484 176.066 174.600 -0.030 0.000 1.314 142 S CA -0.275 57.931 58.200 0.008 0.000 0.992 142 S CB 1.169 64.393 63.200 0.040 0.000 0.935 142 S HN 0.896 nan 8.310 nan 0.000 0.564 143 G N 0.487 109.313 108.800 0.043 0.000 2.442 143 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 143 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 143 G C 0.869 175.819 174.900 0.083 0.000 1.141 143 G CA 0.866 45.996 45.100 0.050 0.000 0.763 143 G HN 0.767 nan 8.290 nan 0.000 0.554 144 D N 1.137 121.616 120.400 0.131 0.000 2.117 144 D HA -0.084 4.556 4.640 -0.001 0.000 0.197 144 D C 2.047 178.372 176.300 0.041 0.000 0.987 144 D CA 1.044 55.158 54.000 0.191 0.000 0.829 144 D CB -0.265 40.594 40.800 0.098 0.000 0.961 144 D HN 0.205 nan 8.370 nan 0.000 0.460 145 D N 0.608 120.916 120.400 -0.154 0.000 2.097 145 D HA -0.054 4.586 4.640 -0.001 0.000 0.195 145 D C 1.475 177.662 176.300 -0.188 0.000 0.989 145 D CA 0.324 54.097 54.000 -0.378 0.000 0.827 145 D CB -0.075 40.032 40.800 -1.154 0.000 0.966 145 D HN 0.255 nan 8.370 nan 0.000 0.456 152 E N 0.006 120.204 120.200 -0.003 0.000 2.204 152 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 152 E C 1.730 178.330 176.600 -0.000 0.000 0.989 152 E CA 1.629 58.033 56.400 0.007 0.000 0.824 152 E CB -0.056 29.661 29.700 0.029 0.000 0.756 152 E HN 0.538 nan 8.360 nan 0.000 0.477 153 L N 0.100 121.310 121.223 -0.022 0.000 2.127 153 L HA 0.058 4.398 4.340 -0.001 0.000 0.203 153 L C 1.836 178.693 176.870 -0.023 0.000 1.080 153 L CA 1.271 56.097 54.840 -0.023 0.000 0.768 153 L CB 0.076 42.094 42.059 -0.067 0.000 0.924 153 L HN 0.173 nan 8.230 nan 0.000 0.444 154 L N -0.966 120.236 121.223 -0.034 0.000 2.463 154 L HA 0.128 4.467 4.340 -0.001 0.000 0.219 154 L C 0.282 177.144 176.870 -0.014 0.000 1.088 154 L CA -0.183 54.642 54.840 -0.025 0.000 0.849 154 L CB -0.098 41.939 42.059 -0.036 0.000 1.012 154 L HN 0.070 nan 8.230 nan 0.000 0.468 155 K N 0.129 120.521 120.400 -0.012 0.000 3.689 155 K HA -0.145 4.175 4.320 -0.001 0.000 0.276 155 K C -2.297 174.301 176.600 -0.004 0.000 0.932 155 K CA 0.231 56.515 56.287 -0.005 0.000 0.758 155 K CB -1.820 30.679 32.500 -0.001 0.000 1.500 155 K HN 0.277 nan 8.250 nan 0.000 0.448 156 P HA 0.146 nan 4.420 nan 0.000 0.275 156 P C 0.402 177.706 177.300 0.006 0.000 1.266 156 P CA -0.184 62.914 63.100 -0.004 0.000 0.793 156 P CB 0.685 32.379 31.700 -0.009 0.000 1.074 157 D N -1.105 119.300 120.400 0.008 0.000 2.213 157 D HA 0.063 4.703 4.640 -0.001 0.000 0.205 157 D C 0.351 176.676 176.300 0.041 0.000 0.961 157 D CA 1.097 55.107 54.000 0.017 0.000 0.853 157 D CB 0.183 40.987 40.800 0.007 0.000 0.967 157 D HN 0.041 nan 8.370 nan 0.000 0.496 158 V N -0.118 119.822 119.914 0.043 0.000 2.888 158 V HA 0.697 4.817 4.120 -0.001 0.000 0.309 158 V C -1.179 174.963 176.094 0.079 0.000 1.114 158 V CA -0.983 61.373 62.300 0.094 0.000 0.940 158 V CB 2.267 34.114 31.823 0.040 0.000 1.021 158 V HN 0.083 nan 8.190 nan 0.000 0.426 159 A N 3.752 126.656 122.820 0.140 0.000 2.393 159 A HA 0.924 5.244 4.320 -0.001 0.000 0.306 159 A C -1.485 176.188 177.584 0.149 0.000 1.050 159 A CA -0.528 51.550 52.037 0.070 0.000 0.724 159 A CB 1.970 21.004 19.000 0.058 0.000 1.248 159 A HN 0.720 nan 8.150 nan 0.000 0.424 160 V N 2.138 122.058 119.914 0.010 0.000 2.638 160 V HA 0.572 4.692 4.120 -0.001 0.000 0.306 160 V C -1.341 174.714 176.094 -0.065 0.000 1.052 160 V CA -0.342 62.028 62.300 0.116 0.000 0.885 160 V CB 1.629 33.500 31.823 0.080 0.000 0.999 160 V HN 0.762 nan 8.190 nan 0.000 0.424 161 F N 4.436 124.466 119.950 0.133 0.000 2.458 161 F HA 0.636 5.163 4.527 -0.000 0.000 0.336 161 F C -0.021 175.850 175.800 0.119 0.000 1.114 161 F CA -0.576 57.489 58.000 0.108 0.000 0.987 161 F CB 1.656 40.716 39.000 0.101 0.000 1.130 161 F HN 0.145 nan 8.300 nan 0.000 0.458 162 L N 3.031 124.393 121.223 0.232 0.000 2.307 162 L HA 0.642 4.981 4.340 -0.001 0.000 0.284 162 L C 0.076 177.053 176.870 0.177 0.000 1.023 162 L CA -0.305 54.641 54.840 0.177 0.000 0.810 162 L CB 1.942 44.065 42.059 0.107 0.000 1.231 162 L HN 0.635 nan 8.230 nan 0.000 0.423 163 T N -0.917 113.733 114.554 0.160 0.000 2.804 163 T HA 0.215 4.564 4.350 -0.001 0.000 0.290 163 T C -0.213 174.555 174.700 0.112 0.000 1.099 163 T CA -0.492 61.693 62.100 0.141 0.000 1.011 163 T CB 1.561 70.519 68.868 0.151 0.000 1.291 163 T HN 0.740 nan 8.240 nan 0.000 0.523 164 D N 0.842 121.299 120.400 0.095 0.000 2.325 164 D HA 0.146 4.785 4.640 -0.001 0.000 0.225 164 D C 0.761 177.115 176.300 0.090 0.000 1.096 164 D CA 0.012 54.058 54.000 0.077 0.000 0.844 164 D CB -0.496 40.339 40.800 0.058 0.000 0.925 164 D HN 0.390 nan 8.370 nan 0.000 0.513 165 V N -3.637 116.351 119.914 0.122 0.000 3.113 165 V HA 0.421 4.540 4.120 -0.001 0.000 0.316 165 V C 0.596 176.823 176.094 0.221 0.000 1.125 165 V CA -0.784 61.616 62.300 0.167 0.000 1.026 165 V CB 1.830 33.748 31.823 0.160 0.000 1.080 165 V HN -0.346 nan 8.190 nan 0.000 0.444 166 D N 0.987 121.563 120.400 0.293 0.000 2.178 166 D HA 0.304 4.943 4.640 -0.001 0.000 0.201 166 D C 0.862 177.214 176.300 0.087 0.000 0.980 166 D CA 2.438 56.543 54.000 0.175 0.000 0.842 166 D CB 0.098 40.986 40.800 0.148 0.000 0.948 166 D HN 1.169 nan 8.370 nan 0.000 0.472 167 G N -1.306 107.571 108.800 0.129 0.000 2.399 167 G HA2 0.189 4.148 3.960 -0.001 0.000 0.256 167 G HA3 0.189 4.148 3.960 -0.001 0.000 0.256 167 G C -1.406 173.542 174.900 0.080 0.000 1.236 167 G CA -0.809 44.328 45.100 0.061 0.000 0.914 167 G HN -0.053 nan 8.290 nan 0.000 0.482 168 I N 1.457 122.035 120.570 0.014 0.000 2.471 168 I HA 0.351 4.521 4.170 -0.001 0.000 0.286 168 I C -0.372 175.696 176.117 -0.082 0.000 1.079 168 I CA -0.011 61.303 61.300 0.023 0.000 1.398 168 I CB -0.021 37.971 38.000 -0.013 0.000 1.403 168 I HN 0.371 nan 8.210 nan 0.000 0.530 169 Y N 2.971 123.252 120.300 -0.032 0.000 2.534 169 Y HA 0.124 4.674 4.550 -0.001 0.000 0.329 169 Y C 1.732 177.598 175.900 -0.057 0.000 1.154 169 Y CA -0.442 57.639 58.100 -0.033 0.000 1.192 169 Y CB 1.561 40.008 38.460 -0.022 0.000 1.275 169 Y HN 0.634 nan 8.280 nan 0.000 0.491 170 S N -0.210 115.561 115.700 0.119 0.000 2.419 170 S HA 0.030 4.499 4.470 -0.001 0.000 0.233 170 S C 0.082 174.700 174.600 0.030 0.000 1.016 170 S CA 0.895 59.117 58.200 0.035 0.000 0.974 170 S CB -0.062 63.157 63.200 0.031 0.000 0.786 170 S HN 0.613 nan 8.310 nan 0.000 0.492 171 K N 0.023 120.464 120.400 0.068 0.000 2.578 171 K HA 0.242 4.561 4.320 -0.001 0.000 0.287 171 K C -1.999 174.603 176.600 0.004 0.000 1.010 171 K CA -0.866 55.432 56.287 0.019 0.000 0.889 171 K CB 0.990 33.489 32.500 -0.000 0.000 1.514 171 K HN -0.093 nan 8.250 nan 0.000 0.424 172 D N 3.313 123.694 120.400 -0.031 0.000 2.479 172 D HA -0.030 4.609 4.640 -0.001 0.000 0.257 172 D C -1.377 174.834 176.300 -0.149 0.000 1.230 172 D CA -1.224 52.733 54.000 -0.072 0.000 0.912 172 D CB 0.831 41.599 40.800 -0.054 0.000 1.130 172 D HN 0.137 nan 8.370 nan 0.000 0.515 173 P HA -0.122 nan 4.420 nan 0.000 0.226 173 P C 0.753 177.893 177.300 -0.266 0.000 1.153 173 P CA 0.870 63.691 63.100 -0.465 0.000 0.777 173 P CB 0.356 31.401 31.700 -1.092 0.000 0.794 174 K N -0.165 120.125 120.400 -0.184 0.000 2.228 174 K HA 0.040 4.359 4.320 -0.001 0.000 0.202 174 K C 2.160 178.713 176.600 -0.078 0.000 1.051 174 K CA 0.735 56.956 56.287 -0.111 0.000 0.960 174 K CB 0.064 32.518 32.500 -0.076 0.000 0.743 174 K HN 0.128 nan 8.250 nan 0.000 0.458 175 R N 0.064 120.519 120.500 -0.076 0.000 2.335 175 R HA 0.146 4.486 4.340 -0.001 0.000 0.210 175 R C -0.109 176.163 176.300 -0.047 0.000 0.892 175 R CA 0.146 56.216 56.100 -0.051 0.000 1.048 175 R CB 0.477 30.753 30.300 -0.040 0.000 1.067 175 R HN 0.106 nan 8.270 nan 0.000 0.524 176 N N 1.347 120.010 118.700 -0.062 0.000 2.577 176 N HA 0.171 4.910 4.740 -0.001 0.000 0.275 176 N C -2.505 172.975 175.510 -0.050 0.000 1.091 176 N CA -1.215 51.808 53.050 -0.046 0.000 0.843 176 N CB 2.274 40.739 38.487 -0.036 0.000 1.295 176 N HN -0.158 nan 8.380 nan 0.000 0.530 177 P HA -0.022 nan 4.420 nan 0.000 0.245 177 P C 0.790 178.086 177.300 -0.006 0.000 1.212 177 P CA 0.633 63.716 63.100 -0.029 0.000 0.774 177 P CB 0.230 31.918 31.700 -0.020 0.000 0.999 178 D N -0.674 119.725 120.400 -0.002 0.000 2.340 178 D HA 0.028 4.668 4.640 -0.001 0.000 0.220 178 D C 0.396 176.716 176.300 0.034 0.000 1.039 178 D CA -0.191 53.817 54.000 0.013 0.000 0.866 178 D CB 0.045 40.849 40.800 0.007 0.000 0.913 178 D HN -0.018 nan 8.370 nan 0.000 0.523 179 A N 0.952 123.796 122.820 0.040 0.000 2.371 179 A HA 0.472 4.791 4.320 -0.001 0.000 0.257 179 A C 0.301 178.019 177.584 0.224 0.000 1.089 179 A CA -0.458 51.639 52.037 0.100 0.000 0.794 179 A CB 1.110 20.143 19.000 0.055 0.000 1.029 179 A HN 0.288 nan 8.150 nan 0.000 0.488 180 V N 0.926 120.970 119.914 0.216 0.000 2.769 180 V HA 0.714 4.833 4.120 -0.001 0.000 0.312 180 V C -0.255 175.813 176.094 -0.043 0.000 1.061 180 V CA -1.113 61.270 62.300 0.139 0.000 0.931 180 V CB 1.329 33.172 31.823 0.035 0.000 1.010 180 V HN 0.964 nan 8.190 nan 0.000 0.433 181 L N 4.660 125.685 121.223 -0.331 0.000 2.410 181 L HA 0.442 4.782 4.340 -0.001 0.000 0.273 181 L C -0.280 176.414 176.870 -0.292 0.000 1.144 181 L CA 0.248 54.681 54.840 -0.679 0.000 0.863 181 L CB 0.245 41.908 42.059 -0.659 0.000 1.140 181 L HN 0.699 nan 8.230 nan 0.000 0.463 182 L N 6.778 127.860 121.223 -0.234 0.000 2.282 182 L HA 0.412 4.752 4.340 -0.001 0.000 0.287 182 L C 1.212 178.040 176.870 -0.071 0.000 1.075 182 L CA -0.271 54.504 54.840 -0.110 0.000 0.839 182 L CB 0.353 42.366 42.059 -0.076 0.000 1.219 182 L HN 0.691 nan 8.230 nan 0.000 0.434 183 R N 0.990 121.466 120.500 -0.040 0.000 2.276 183 R HA 0.015 4.355 4.340 -0.001 0.000 0.203 183 R C -0.050 176.294 176.300 0.073 0.000 1.017 183 R CA 0.549 56.660 56.100 0.018 0.000 1.010 183 R CB 0.103 30.416 30.300 0.021 0.000 0.900 183 R HN 0.604 nan 8.270 nan 0.000 0.469 184 D N 0.136 120.560 120.400 0.040 0.000 2.548 184 D HA 0.127 4.767 4.640 -0.001 0.000 0.214 184 D C -1.199 175.119 176.300 0.030 0.000 1.345 184 D CA -0.353 53.670 54.000 0.040 0.000 0.945 184 D CB 1.106 41.930 40.800 0.041 0.000 1.499 184 D HN -0.072 nan 8.370 nan 0.000 0.579 185 I N 2.677 123.268 120.570 0.035 0.000 2.405 185 I HA 0.161 4.331 4.170 -0.001 0.000 0.280 185 I C -0.036 176.101 176.117 0.032 0.000 1.027 185 I CA -0.814 60.523 61.300 0.062 0.000 1.161 185 I CB 1.407 39.497 38.000 0.150 0.000 1.300 185 I HN 0.212 nan 8.210 nan 0.000 0.463 186 D N 5.257 125.672 120.400 0.025 0.000 2.346 186 D HA 0.047 4.687 4.640 -0.001 0.000 0.260 186 D C 0.029 176.336 176.300 0.011 0.000 1.252 186 D CA 0.268 54.273 54.000 0.009 0.000 0.895 186 D CB 0.881 41.687 40.800 0.009 0.000 1.097 186 D HN 0.370 nan 8.370 nan 0.000 0.489 187 T N 4.810 119.356 114.554 -0.014 0.000 2.775 187 T HA 0.255 4.605 4.350 -0.001 0.000 0.287 187 T C 0.060 174.751 174.700 -0.015 0.000 0.909 187 T CA -0.417 61.669 62.100 -0.025 0.000 1.081 187 T CB -0.027 68.805 68.868 -0.060 0.000 0.891 187 T HN 0.314 nan 8.240 nan 0.000 0.544 202 I N 0.390 120.970 120.570 0.017 0.000 2.439 202 I HA 0.134 4.304 4.170 -0.001 0.000 0.251 202 I C 2.493 178.639 176.117 0.050 0.000 1.139 202 I CA 1.977 63.294 61.300 0.028 0.000 1.438 202 I CB 0.177 38.193 38.000 0.027 0.000 1.085 202 I HN 0.224 nan 8.210 nan 0.000 0.427 203 G N 0.617 109.440 108.800 0.038 0.000 2.446 203 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 203 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 203 G C 1.726 176.686 174.900 0.101 0.000 1.168 203 G CA 0.744 45.882 45.100 0.062 0.000 0.771 203 G HN 0.310 nan 8.290 nan 0.000 0.551 204 K N 0.249 120.684 120.400 0.058 0.000 2.217 204 K HA -0.008 4.312 4.320 -0.001 0.000 0.202 204 K C 2.380 178.987 176.600 0.011 0.000 1.051 204 K CA 0.865 57.177 56.287 0.041 0.000 0.952 204 K CB -0.084 32.435 32.500 0.032 0.000 0.736 204 K HN 0.316 nan 8.250 nan 0.000 0.453 205 K N 0.656 121.056 120.400 -0.001 0.000 2.057 205 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 205 K C 2.038 178.564 176.600 -0.123 0.000 1.050 205 K CA 0.964 57.189 56.287 -0.105 0.000 0.935 205 K CB -0.171 32.254 32.500 -0.125 0.000 0.715 205 K HN -0.033 nan 8.250 nan 0.000 0.439 206 F N 2.855 122.719 119.950 -0.143 0.000 2.095 206 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 206 F C 2.080 177.824 175.800 -0.092 0.000 1.104 206 F CA 1.712 59.641 58.000 -0.118 0.000 1.232 206 F CB -0.087 38.870 39.000 -0.071 0.000 0.987 206 F HN 0.115 nan 8.300 nan 0.000 0.475 207 E N 0.353 120.528 120.200 -0.042 0.000 2.049 207 E HA -0.145 4.205 4.350 -0.001 0.000 0.198 207 E C 1.547 178.038 176.600 -0.182 0.000 1.007 207 E CA 1.137 57.467 56.400 -0.117 0.000 0.809 207 E CB -1.089 28.605 29.700 -0.010 0.000 0.749 207 E HN 0.303 nan 8.360 nan 0.000 0.450 214 S N -0.421 115.262 115.700 -0.028 0.000 2.500 214 S HA 0.013 4.482 4.470 -0.001 0.000 0.239 214 S C 1.309 175.904 174.600 -0.008 0.000 0.989 214 S CA 1.403 59.592 58.200 -0.017 0.000 0.951 214 S CB -0.067 63.124 63.200 -0.016 0.000 0.759 214 S HN 0.203 nan 8.310 nan 0.000 0.523 215 S N -0.023 115.675 115.700 -0.005 0.000 2.526 215 S HA 0.343 4.813 4.470 -0.001 0.000 0.220 215 S C 0.002 174.604 174.600 0.003 0.000 1.017 215 S CA -0.323 57.878 58.200 0.001 0.000 0.930 215 S CB 0.761 63.963 63.200 0.004 0.000 0.856 215 S HN 0.359 nan 8.310 nan 0.000 0.497 216 V N 3.260 123.177 119.914 0.004 0.000 2.275 216 V HA 0.268 4.388 4.120 -0.001 0.000 0.272 216 V C 0.593 176.694 176.094 0.011 0.000 1.028 216 V CA -0.540 61.768 62.300 0.012 0.000 0.810 216 V CB 1.092 32.929 31.823 0.024 0.000 1.043 216 V HN 0.208 nan 8.190 nan 0.000 0.453 217 K N 2.422 122.829 120.400 0.012 0.000 2.089 217 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 217 K C 1.016 177.625 176.600 0.015 0.000 1.048 217 K CA 2.243 58.535 56.287 0.010 0.000 0.926 217 K CB -0.047 32.458 32.500 0.009 0.000 0.714 217 K HN 0.655 nan 8.250 nan 0.000 0.448 218 N N -0.761 117.960 118.700 0.035 0.000 2.235 218 N HA 0.189 4.928 4.740 -0.001 0.000 0.231 218 N C -0.920 174.652 175.510 0.104 0.000 1.177 218 N CA -0.078 53.007 53.050 0.058 0.000 0.874 218 N CB 1.740 40.265 38.487 0.064 0.000 1.097 218 N HN 0.255 nan 8.380 nan 0.000 0.518 219 G N -0.035 108.787 108.800 0.037 0.000 2.484 219 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.685 219 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.685 219 G C -1.411 173.417 174.900 -0.120 0.000 1.294 219 G CA -1.039 43.984 45.100 -0.129 0.000 0.879 219 G HN -0.018 nan 8.290 nan 0.000 0.646 220 V N 1.660 121.397 119.914 -0.295 0.000 2.378 220 V HA 0.636 4.756 4.120 -0.001 0.000 0.288 220 V C -0.665 175.306 176.094 -0.205 0.000 1.016 220 V CA -0.747 61.512 62.300 -0.069 0.000 0.840 220 V CB 1.070 32.895 31.823 0.004 0.000 0.994 220 V HN 0.662 nan 8.190 nan 0.000 0.431 221 Y N 4.502 124.899 120.300 0.161 0.000 2.409 221 Y HA 0.723 5.273 4.550 -0.000 0.000 0.339 221 Y C -0.215 175.855 175.900 0.283 0.000 1.033 221 Y CA -1.031 57.180 58.100 0.184 0.000 1.094 221 Y CB 1.913 40.444 38.460 0.118 0.000 1.210 221 Y HN 0.510 nan 8.280 nan 0.000 0.456 222 L N 4.648 126.106 121.223 0.392 0.000 2.325 222 L HA 0.694 5.034 4.340 -0.001 0.000 0.281 222 L C -1.348 175.714 176.870 0.321 0.000 1.004 222 L CA -0.490 54.547 54.840 0.329 0.000 0.823 222 L CB 0.612 42.793 42.059 0.204 0.000 1.236 222 L HN 0.574 nan 8.230 nan 0.000 0.415 223 I N 3.596 124.338 120.570 0.288 0.000 2.828 223 I HA 0.379 4.548 4.170 -0.001 0.000 0.302 223 I C -0.409 175.812 176.117 0.173 0.000 1.101 223 I CA -0.935 60.499 61.300 0.223 0.000 1.031 223 I CB 2.147 40.306 38.000 0.266 0.000 1.231 223 I HN 0.538 nan 8.210 nan 0.000 0.427 224 N N 2.724 121.513 118.700 0.147 0.000 2.420 224 N HA 0.091 4.831 4.740 -0.001 0.000 0.262 224 N C 0.919 176.507 175.510 0.130 0.000 1.144 224 N CA 0.241 53.387 53.050 0.160 0.000 0.952 224 N CB 1.658 40.284 38.487 0.231 0.000 1.081 224 N HN 0.843 nan 8.380 nan 0.000 0.480 225 G N 3.384 112.239 108.800 0.092 0.000 2.535 225 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 225 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 225 G C 1.126 176.020 174.900 -0.010 0.000 1.122 225 G CA 0.375 45.506 45.100 0.050 0.000 0.769 225 G HN 0.666 nan 8.290 nan 0.000 0.549 226 N N -0.490 118.169 118.700 -0.069 0.000 2.494 226 N HA 0.030 4.769 4.740 -0.001 0.000 0.182 226 N C 0.137 175.361 175.510 -0.477 0.000 1.076 226 N CA 0.412 53.307 53.050 -0.259 0.000 0.908 226 N CB 0.069 38.349 38.487 -0.345 0.000 0.967 226 N HN 0.463 nan 8.380 nan 0.000 0.449 227 H N -0.957 118.139 119.070 0.043 0.000 2.471 227 H HA 0.172 4.728 4.556 -0.000 0.000 0.234 227 H C -1.776 173.572 175.328 0.034 0.000 1.388 227 H CA -1.641 54.426 56.048 0.032 0.000 1.198 227 H CB 0.781 30.554 29.762 0.018 0.000 1.714 227 H HN 0.120 nan 8.280 nan 0.000 0.536 228 P HA -0.272 nan 4.420 nan 0.000 0.218 228 P C 1.395 178.742 177.300 0.078 0.000 1.146 228 P CA 1.312 64.456 63.100 0.073 0.000 0.820 228 P CB 0.516 32.240 31.700 0.038 0.000 0.778 229 E N 0.997 121.247 120.200 0.084 0.000 2.409 229 E HA -0.171 4.178 4.350 -0.001 0.000 0.198 229 E C 1.691 178.336 176.600 0.076 0.000 1.024 229 E CA 0.716 57.156 56.400 0.068 0.000 0.861 229 E CB -0.801 28.935 29.700 0.060 0.000 0.788 229 E HN 0.312 nan 8.360 nan 0.000 0.521 230 R N 0.338 120.895 120.500 0.095 0.000 2.237 230 R HA 0.062 4.402 4.340 -0.001 0.000 0.219 230 R C 2.427 178.838 176.300 0.184 0.000 1.080 230 R CA 0.984 57.148 56.100 0.106 0.000 0.995 230 R CB -0.438 29.889 30.300 0.045 0.000 0.875 230 R HN 0.238 nan 8.270 nan 0.000 0.462 231 I N 0.250 120.899 120.570 0.130 0.000 2.208 231 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 231 I C 2.428 178.560 176.117 0.024 0.000 1.097 231 I CA 1.585 62.936 61.300 0.084 0.000 1.363 231 I CB -0.502 37.522 38.000 0.039 0.000 1.051 231 I HN 0.248 nan 8.210 nan 0.000 0.413 232 G N -0.330 108.490 108.800 0.034 0.000 2.559 232 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 232 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 232 G C 1.017 175.930 174.900 0.023 0.000 1.126 232 G CA 0.512 45.617 45.100 0.010 0.000 0.778 232 G HN 0.302 nan 8.290 nan 0.000 0.543 233 D N 0.098 120.554 120.400 0.093 0.000 2.339 233 D HA 0.111 4.750 4.640 -0.001 0.000 0.217 233 D C 0.943 177.314 176.300 0.118 0.000 1.050 233 D CA -0.296 53.790 54.000 0.144 0.000 0.856 233 D CB 0.424 41.356 40.800 0.220 0.000 0.922 233 D HN 0.262 nan 8.370 nan 0.000 0.518 234 I N 0.546 121.057 120.570 -0.099 0.000 2.741 234 I HA 0.011 4.181 4.170 -0.001 0.000 0.288 234 I C 1.640 177.591 176.117 -0.278 0.000 1.192 234 I CA 0.892 61.891 61.300 -0.503 0.000 1.426 234 I CB 0.468 38.009 38.000 -0.766 0.000 1.367 234 I HN 0.203 nan 8.210 nan 0.000 0.563 235 G N 4.499 113.160 108.800 -0.232 0.000 2.176 235 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.253 235 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.253 235 G C 0.223 175.115 174.900 -0.015 0.000 0.979 235 G CA -0.322 44.726 45.100 -0.087 0.000 0.641 235 G HN 0.550 nan 8.290 nan 0.000 0.530 236 K N 0.029 120.443 120.400 0.024 0.000 2.123 236 K HA 0.476 4.795 4.320 -0.001 0.000 0.248 236 K C 0.906 177.566 176.600 0.100 0.000 0.969 236 K CA -0.792 55.530 56.287 0.058 0.000 0.882 236 K CB 1.294 33.833 32.500 0.065 0.000 1.080 236 K HN -0.019 nan 8.250 nan 0.000 0.441 237 E N 0.801 121.045 120.200 0.073 0.000 2.209 237 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 237 E C 1.506 178.161 176.600 0.091 0.000 0.993 237 E CA 1.601 58.046 56.400 0.076 0.000 0.819 237 E CB 0.051 29.779 29.700 0.046 0.000 0.745 237 E HN 0.638 nan 8.360 nan 0.000 0.477 238 S N 0.118 115.871 115.700 0.088 0.000 2.561 238 S HA -0.074 4.396 4.470 -0.001 0.000 0.225 238 S C 0.683 175.333 174.600 0.083 0.000 0.977 238 S CA -0.335 57.904 58.200 0.065 0.000 0.926 238 S CB -0.495 62.732 63.200 0.045 0.000 0.769 238 S HN 0.162 nan 8.310 nan 0.000 0.533 239 F N 2.843 122.798 119.950 0.008 0.000 2.543 239 F HA 0.455 4.981 4.527 -0.001 0.000 0.375 239 F C -0.252 175.561 175.800 0.022 0.000 1.075 239 F CA -1.286 56.724 58.000 0.016 0.000 1.225 239 F CB 0.161 39.182 39.000 0.034 0.000 1.099 239 F HN 0.021 nan 8.300 nan 0.000 0.561 240 I N 6.917 126.962 120.570 -0.875 0.000 2.328 240 I HA 0.650 4.819 4.170 -0.001 0.000 0.287 240 I C 0.393 175.871 176.117 -1.066 0.000 1.012 240 I CA -0.055 60.800 61.300 -0.741 0.000 1.195 240 I CB 0.669 38.439 38.000 -0.383 0.000 1.350 240 I HN 0.858 nan 8.210 nan 0.000 0.464 241 G N 3.812 112.173 108.800 -0.732 0.000 2.351 241 G HA2 0.195 4.155 3.960 -0.001 0.000 0.279 241 G HA3 0.195 4.155 3.960 -0.001 0.000 0.279 241 G C -1.288 173.673 174.900 0.102 0.000 1.297 241 G CA -0.616 44.324 45.100 -0.268 0.000 0.886 241 G HN 0.301 nan 8.290 nan 0.000 0.493 242 T N 0.481 115.198 114.554 0.272 0.000 2.812 242 T HA 0.604 4.953 4.350 -0.001 0.000 0.282 242 T C -0.276 174.556 174.700 0.219 0.000 0.990 242 T CA -0.315 61.910 62.100 0.209 0.000 0.960 242 T CB 1.603 70.535 68.868 0.108 0.000 0.948 242 T HN 0.800 nan 8.240 nan 0.000 0.438 243 V N 4.251 124.223 119.914 0.098 0.000 2.427 243 V HA 0.518 4.638 4.120 -0.001 0.000 0.286 243 V C -0.379 175.621 176.094 -0.157 0.000 1.034 243 V CA -0.899 61.269 62.300 -0.219 0.000 0.893 243 V CB 1.216 32.891 31.823 -0.248 0.000 0.982 243 V HN 0.724 nan 8.190 nan 0.000 0.452 244 I N 6.307 126.739 120.570 -0.229 0.000 2.328 244 I HA 0.657 4.827 4.170 -0.001 0.000 0.287 244 I C 0.193 176.199 176.117 -0.185 0.000 1.012 244 I CA -0.059 61.154 61.300 -0.144 0.000 1.195 244 I CB 1.052 38.970 38.000 -0.137 0.000 1.350 244 I HN 0.826 nan 8.210 nan 0.000 0.464 245 R N 0.000 120.425 120.500 -0.125 0.000 2.786 245 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 245 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 245 R CB 0.000 30.236 30.300 -0.106 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535