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 3rp2_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGVESIPH SRPYMAHLDI VTERVIcGGF LISRQFVLTA AHcKXGREIT DATA SEQUENCE VILGAHDVRK RESTQQKIKV EKQIIHESYN SVPNLHDIML LKLEKKVELT DATA SEQUENCE PAVNVVPLPS PSDFIHPGAM cWAAGWGKTG VRDPTXSYTL REVELRIMDE DATA SEQUENCE KAcVRYYEYK FXXXQVcVSP TTRAAFMGDS GGPLLcXXAG VXXAHGIVSY DATA SEQUENCE GXXXXPDAPP AIFTRVSTYV PWINAVIN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.162 176.117 0.075 0.000 1.063 16 I CA 0.000 61.355 61.300 0.092 0.000 1.566 16 I CB 0.000 38.033 38.000 0.054 0.000 1.214 17 I N 4.738 125.344 120.570 0.060 0.000 2.315 17 I HA 0.510 4.681 4.170 0.002 0.000 0.291 17 I C 1.221 177.335 176.117 -0.004 0.000 1.006 17 I CA 0.091 61.397 61.300 0.011 0.000 1.265 17 I CB 1.510 39.478 38.000 -0.054 0.000 1.387 17 I HN 0.929 nan 8.210 nan 0.000 0.475 18 G N 4.068 112.865 108.800 -0.004 0.000 2.157 18 G HA2 -0.175 3.786 3.960 0.002 0.000 0.248 18 G HA3 -0.175 3.786 3.960 0.002 0.000 0.248 18 G C 0.327 175.228 174.900 0.001 0.000 0.979 18 G CA -0.038 45.056 45.100 -0.010 0.000 0.650 18 G HN 0.936 nan 8.290 nan 0.000 0.529 19 G N -1.419 107.393 108.800 0.020 0.000 3.008 19 G HA2 0.921 4.883 3.960 0.002 0.000 0.181 19 G HA3 0.921 4.883 3.960 0.002 0.000 0.181 19 G C 0.009 174.942 174.900 0.054 0.000 1.309 19 G CA 0.488 45.614 45.100 0.042 0.000 1.009 19 G HN 1.609 nan 8.290 nan 0.000 0.584 20 V N -3.307 116.656 119.914 0.081 0.000 3.074 20 V HA 0.653 4.775 4.120 0.002 0.000 0.314 20 V C -0.452 175.676 176.094 0.057 0.000 1.117 20 V CA -1.165 61.179 62.300 0.072 0.000 1.014 20 V CB 1.973 33.850 31.823 0.090 0.000 1.057 20 V HN 0.608 nan 8.190 nan 0.000 0.438 21 E N 1.707 121.936 120.200 0.049 0.000 2.384 21 E HA 0.255 4.606 4.350 0.002 0.000 0.266 21 E C 0.107 176.735 176.600 0.047 0.000 1.012 21 E CA 0.205 56.639 56.400 0.058 0.000 0.901 21 E CB 1.312 31.058 29.700 0.076 0.000 0.967 21 E HN 0.854 nan 8.360 nan 0.000 0.435 22 S N 2.425 118.162 115.700 0.062 0.000 2.600 22 S HA 0.183 4.654 4.470 0.002 0.000 0.265 22 S C 0.798 175.354 174.600 -0.073 0.000 1.325 22 S CA -0.525 57.675 58.200 0.000 0.000 1.002 22 S CB 0.470 63.663 63.200 -0.013 0.000 0.921 22 S HN 0.382 nan 8.310 nan 0.000 0.554 23 I N 3.695 124.180 120.570 -0.141 0.000 2.587 23 I HA 0.088 4.259 4.170 0.002 0.000 0.284 23 I C -2.032 173.890 176.117 -0.325 0.000 1.134 23 I CA -1.799 59.373 61.300 -0.214 0.000 1.410 23 I CB 0.312 38.223 38.000 -0.149 0.000 1.392 23 I HN 0.305 nan 8.210 nan 0.000 0.545 24 P HA -0.026 nan 4.420 nan 0.000 0.260 24 P C -0.393 176.608 177.300 -0.498 0.000 1.185 24 P CA 0.680 63.324 63.100 -0.760 0.000 0.763 24 P CB 0.054 31.267 31.700 -0.811 0.000 0.776 25 H N -0.041 119.011 119.070 -0.030 0.000 3.636 25 H HA -0.157 4.400 4.556 0.002 0.000 0.179 25 H C 1.144 176.432 175.328 -0.066 0.000 0.968 25 H CA 0.996 57.029 56.048 -0.025 0.000 1.220 25 H CB -2.123 27.631 29.762 -0.015 0.000 1.023 25 H HN 0.500 nan 8.280 nan 0.000 0.366 26 S N 0.359 116.017 115.700 -0.070 0.000 2.562 26 S HA 0.103 4.574 4.470 0.002 0.000 0.221 26 S C 1.059 175.576 174.600 -0.137 0.000 0.975 26 S CA 0.182 58.331 58.200 -0.085 0.000 0.918 26 S CB 0.360 63.496 63.200 -0.108 0.000 0.772 26 S HN 0.387 nan 8.310 nan 0.000 0.531 27 R N 1.650 122.015 120.500 -0.225 0.000 2.868 27 R HA 0.338 4.679 4.340 0.002 0.000 0.289 27 R C -2.395 173.466 176.300 -0.732 0.000 1.443 27 R CA -1.711 54.053 56.100 -0.560 0.000 1.651 27 R CB 0.882 30.900 30.300 -0.470 0.000 1.242 27 R HN 0.257 nan 8.270 nan 0.000 0.621 28 P HA -0.112 nan 4.420 nan 0.000 0.237 28 P C 0.237 177.480 177.300 -0.096 0.000 1.178 28 P CA 0.771 63.778 63.100 -0.155 0.000 0.766 28 P CB 0.047 31.735 31.700 -0.020 0.000 0.876 29 Y N -3.469 116.919 120.300 0.147 0.000 2.523 29 Y HA 0.272 4.823 4.550 0.002 0.000 0.279 29 Y C 1.066 177.105 175.900 0.231 0.000 1.139 29 Y CA -0.671 57.535 58.100 0.178 0.000 1.296 29 Y CB -1.240 37.329 38.460 0.181 0.000 1.045 29 Y HN -0.233 nan 8.280 nan 0.000 0.538 30 M N 2.267 121.900 119.600 0.055 0.000 2.303 30 M HA 0.263 4.744 4.480 0.002 0.000 0.350 30 M C -0.071 176.462 176.300 0.388 0.000 1.518 30 M CA -0.389 55.087 55.300 0.293 0.000 1.070 30 M CB -0.019 32.691 32.600 0.183 0.000 1.910 30 M HN 0.394 nan 8.290 nan 0.000 0.458 31 A N 4.871 127.927 122.820 0.394 0.000 2.258 31 A HA 0.356 4.678 4.320 0.002 0.000 0.316 31 A C -0.455 177.274 177.584 0.242 0.000 1.279 31 A CA -0.610 51.583 52.037 0.259 0.000 0.876 31 A CB 0.279 19.386 19.000 0.177 0.000 1.170 31 A HN 0.821 nan 8.150 nan 0.000 0.520 32 H N 4.120 123.135 119.070 -0.091 0.000 2.604 32 H HA 0.412 4.970 4.556 0.002 0.000 0.306 32 H C -1.446 173.773 175.328 -0.181 0.000 1.075 32 H CA -0.397 55.451 56.048 -0.334 0.000 1.357 32 H CB 0.789 29.947 29.762 -1.005 0.000 1.426 32 H HN 0.360 nan 8.280 nan 0.000 0.470 33 L N 5.832 126.819 121.223 -0.394 0.000 2.272 33 L HA 0.194 4.536 4.340 0.002 0.000 0.289 33 L C 0.369 177.074 176.870 -0.276 0.000 1.032 33 L CA -0.467 54.230 54.840 -0.238 0.000 0.810 33 L CB 1.155 43.116 42.059 -0.163 0.000 1.205 33 L HN 0.608 nan 8.230 nan 0.000 0.422 34 D N 4.801 125.145 120.400 -0.093 0.000 2.412 34 D HA 0.411 5.052 4.640 0.002 0.000 0.224 34 D C -0.234 176.039 176.300 -0.045 0.000 1.093 34 D CA -0.033 53.942 54.000 -0.042 0.000 0.850 34 D CB 1.488 42.299 40.800 0.019 0.000 1.046 34 D HN 0.305 nan 8.370 nan 0.000 0.507 35 I N 1.797 122.337 120.570 -0.051 0.000 2.404 35 I HA 0.232 4.403 4.170 0.002 0.000 0.293 35 I C 0.026 176.127 176.117 -0.026 0.000 0.992 35 I CA -1.002 60.272 61.300 -0.043 0.000 1.149 35 I CB 2.155 40.122 38.000 -0.055 0.000 1.315 35 I HN -0.084 nan 8.210 nan 0.000 0.446 36 V N 4.573 124.475 119.914 -0.021 0.000 2.350 36 V HA 0.292 4.413 4.120 0.002 0.000 0.276 36 V C 0.638 176.725 176.094 -0.011 0.000 1.028 36 V CA -0.585 61.707 62.300 -0.013 0.000 0.860 36 V CB 1.216 33.032 31.823 -0.011 0.000 0.990 36 V HN 0.910 nan 8.190 nan 0.000 0.453 37 T N 1.434 115.983 114.554 -0.007 0.000 2.788 37 T HA 0.191 4.542 4.350 0.002 0.000 0.287 37 T C 0.748 175.448 174.700 0.000 0.000 1.007 37 T CA -0.536 61.563 62.100 -0.002 0.000 1.005 37 T CB 0.781 69.650 68.868 0.002 0.000 1.012 37 T HN 0.576 nan 8.240 nan 0.000 0.530 38 E N 0.334 120.536 120.200 0.004 0.000 2.445 38 E HA 0.023 4.374 4.350 0.002 0.000 0.204 38 E C 0.006 176.607 176.600 0.003 0.000 1.194 38 E CA 0.269 56.671 56.400 0.004 0.000 0.950 38 E CB -0.295 29.410 29.700 0.008 0.000 0.976 38 E HN 0.380 nan 8.360 nan 0.000 0.519 39 R N -0.301 120.201 120.500 0.002 0.000 2.255 39 R HA 0.366 4.708 4.340 0.002 0.000 0.326 39 R C -0.555 175.745 176.300 -0.000 0.000 0.986 39 R CA -0.303 55.798 56.100 0.002 0.000 0.847 39 R CB 1.358 31.665 30.300 0.012 0.000 1.111 39 R HN -0.175 nan 8.270 nan 0.000 0.452 40 V N 4.749 124.656 119.914 -0.011 0.000 3.001 40 V HA 0.573 4.694 4.120 0.002 0.000 0.314 40 V C -0.177 175.890 176.094 -0.044 0.000 1.099 40 V CA -0.919 61.368 62.300 -0.021 0.000 0.989 40 V CB 2.310 34.122 31.823 -0.020 0.000 1.040 40 V HN 0.716 nan 8.190 nan 0.000 0.434 41 I N 0.118 120.653 120.570 -0.059 0.000 2.750 41 I HA 0.898 5.069 4.170 0.002 0.000 0.308 41 I C -0.703 175.335 176.117 -0.131 0.000 1.016 41 I CA -0.208 61.012 61.300 -0.134 0.000 1.098 41 I CB 2.029 39.943 38.000 -0.144 0.000 1.279 41 I HN 0.578 nan 8.210 nan 0.000 0.454 42 c N 1.827 120.314 118.600 -0.189 0.000 3.291 42 c HA 0.838 5.410 4.570 0.002 0.000 0.316 42 c C 0.568 174.599 174.090 -0.098 0.000 1.391 42 c CA -0.258 55.995 56.329 -0.126 0.000 1.394 42 c CB 1.664 44.087 42.510 -0.146 0.000 1.744 42 c HN 1.113 nan 8.230 nan 0.000 0.461 43 G N -0.392 108.419 108.800 0.020 0.000 2.531 43 G HA2 0.799 4.760 3.960 0.002 0.000 0.313 43 G HA3 0.799 4.760 3.960 0.002 0.000 0.313 43 G C -0.337 174.645 174.900 0.137 0.000 1.238 43 G CA 0.187 45.379 45.100 0.154 0.000 0.994 43 G HN 1.436 nan 8.290 nan 0.000 0.493 44 G N -1.974 106.974 108.800 0.246 0.000 2.451 44 G HA2 0.631 4.592 3.960 0.002 0.000 0.292 44 G HA3 0.631 4.592 3.960 0.002 0.000 0.292 44 G C -1.637 173.519 174.900 0.427 0.000 1.427 44 G CA -0.533 44.717 45.100 0.251 0.000 0.792 44 G HN 1.329 nan 8.290 nan 0.000 0.498 45 F N -0.923 119.124 119.950 0.161 0.000 2.561 45 F HA 0.766 5.295 4.527 0.003 0.000 0.313 45 F C -1.094 174.808 175.800 0.171 0.000 1.126 45 F CA -1.667 56.458 58.000 0.209 0.000 0.918 45 F CB 1.794 40.924 39.000 0.217 0.000 1.199 45 F HN 0.447 nan 8.300 nan 0.000 0.444 46 L N 6.154 127.556 121.223 0.298 0.000 2.315 46 L HA 0.421 4.762 4.340 0.002 0.000 0.283 46 L C 0.504 177.489 176.870 0.193 0.000 1.089 46 L CA 0.045 54.998 54.840 0.189 0.000 0.833 46 L CB 0.542 42.721 42.059 0.201 0.000 1.170 46 L HN 0.868 nan 8.230 nan 0.000 0.442 47 I N 0.912 121.551 120.570 0.116 0.000 4.181 47 I HA 0.399 4.570 4.170 0.002 0.000 0.331 47 I C 0.301 176.474 176.117 0.094 0.000 1.312 47 I CA 0.139 61.499 61.300 0.101 0.000 1.146 47 I CB 0.224 38.248 38.000 0.040 0.000 1.074 47 I HN 0.569 nan 8.210 nan 0.000 0.402 48 S N 0.020 115.792 115.700 0.121 0.000 2.656 48 S HA 0.488 4.959 4.470 0.002 0.000 0.273 48 S C 0.357 175.023 174.600 0.110 0.000 1.168 48 S CA -0.917 57.355 58.200 0.120 0.000 0.817 48 S CB 1.656 64.946 63.200 0.151 0.000 1.146 48 S HN 0.182 nan 8.310 nan 0.000 0.475 49 R N -0.002 120.550 120.500 0.087 0.000 2.241 49 R HA 0.026 4.367 4.340 0.002 0.000 0.224 49 R C 1.724 178.044 176.300 0.034 0.000 1.101 49 R CA 1.379 57.512 56.100 0.056 0.000 0.995 49 R CB -0.195 30.129 30.300 0.041 0.000 0.870 49 R HN 0.701 nan 8.270 nan 0.000 0.463 50 Q N -1.248 118.590 119.800 0.063 0.000 2.245 50 Q HA 0.181 4.522 4.340 0.002 0.000 0.236 50 Q C -0.806 175.049 176.000 -0.242 0.000 0.842 50 Q CA -0.124 55.632 55.803 -0.077 0.000 0.945 50 Q CB 0.809 29.470 28.738 -0.128 0.000 1.122 50 Q HN 0.046 nan 8.270 nan 0.000 0.506 51 F N 0.315 120.244 119.950 -0.035 0.000 2.467 51 F HA 0.399 4.928 4.527 0.002 0.000 0.336 51 F C -0.447 175.315 175.800 -0.063 0.000 1.123 51 F CA -0.933 57.032 58.000 -0.057 0.000 0.964 51 F CB 1.634 40.589 39.000 -0.076 0.000 1.136 51 F HN -0.332 nan 8.300 nan 0.000 0.447 52 V N 5.320 125.264 119.914 0.050 0.000 2.435 52 V HA 0.346 4.467 4.120 0.002 0.000 0.290 52 V C 0.012 176.047 176.094 -0.098 0.000 1.030 52 V CA -0.791 61.495 62.300 -0.023 0.000 0.881 52 V CB 1.689 33.497 31.823 -0.025 0.000 0.983 52 V HN 0.582 nan 8.190 nan 0.000 0.445 53 L N 4.028 125.052 121.223 -0.331 0.000 2.375 53 L HA 0.678 5.019 4.340 0.002 0.000 0.271 53 L C 0.393 177.027 176.870 -0.393 0.000 1.107 53 L CA 0.464 55.031 54.840 -0.455 0.000 0.806 53 L CB 1.870 43.363 42.059 -0.942 0.000 1.146 53 L HN 0.872 nan 8.230 nan 0.000 0.447 54 T N 1.508 115.946 114.554 -0.193 0.000 2.637 54 T HA 0.607 4.959 4.350 0.002 0.000 0.303 54 T C -1.567 173.069 174.700 -0.106 0.000 1.288 54 T CA -0.081 61.960 62.100 -0.098 0.000 1.040 54 T CB 1.253 70.068 68.868 -0.088 0.000 1.644 54 T HN 0.618 nan 8.240 nan 0.000 0.480 55 A N 0.567 123.295 122.820 -0.154 0.000 2.309 55 A HA 0.734 5.056 4.320 0.002 0.000 0.298 55 A C 1.427 178.827 177.584 -0.307 0.000 1.165 55 A CA 0.243 52.148 52.037 -0.220 0.000 0.821 55 A CB 0.410 19.253 19.000 -0.261 0.000 1.102 55 A HN 1.285 nan 8.150 nan 0.000 0.500 56 A N 1.356 123.946 122.820 -0.384 0.000 2.125 56 A HA -0.139 4.183 4.320 0.002 0.000 0.219 56 A C 1.636 178.973 177.584 -0.411 0.000 1.156 56 A CA 1.649 53.359 52.037 -0.545 0.000 0.671 56 A CB -0.867 17.379 19.000 -1.257 0.000 0.794 56 A HN 1.059 nan 8.150 nan 0.000 0.459 57 H N -2.542 116.352 119.070 -0.293 0.000 2.556 57 H HA 0.059 4.616 4.556 0.002 0.000 0.268 57 H C 0.963 176.257 175.328 -0.057 0.000 0.996 57 H CA 0.984 56.984 56.048 -0.079 0.000 1.157 57 H CB -0.596 29.186 29.762 0.033 0.000 1.355 57 H HN 0.382 nan 8.280 nan 0.000 0.597 58 c N 1.569 119.980 118.600 -0.315 0.000 2.673 58 c HA 0.188 4.759 4.570 0.002 0.000 0.274 58 c C 1.244 175.262 174.090 -0.119 0.000 1.276 58 c CA -0.533 55.657 56.329 -0.231 0.000 1.701 58 c CB -1.147 41.194 42.510 -0.283 0.000 1.836 58 c HN 0.442 nan 8.230 nan 0.000 0.596 62 R N -0.310 120.185 120.500 -0.008 0.000 2.057 62 R HA 0.208 4.549 4.340 0.002 0.000 0.229 62 R C 0.674 176.965 176.300 -0.014 0.000 1.136 62 R CA 1.780 57.875 56.100 -0.008 0.000 0.952 62 R CB 0.015 30.311 30.300 -0.006 0.000 0.848 62 R HN 0.530 nan 8.270 nan 0.000 0.430 63 E N -0.139 120.050 120.200 -0.018 0.000 2.314 63 E HA 0.352 4.704 4.350 0.002 0.000 0.272 63 E C -1.470 175.113 176.600 -0.029 0.000 0.884 63 E CA -0.663 55.724 56.400 -0.023 0.000 0.753 63 E CB 1.596 31.284 29.700 -0.020 0.000 1.213 63 E HN 0.175 nan 8.360 nan 0.000 0.432 64 I N 2.579 123.128 120.570 -0.035 0.000 2.466 64 I HA 0.308 4.479 4.170 0.002 0.000 0.289 64 I C -0.566 175.526 176.117 -0.041 0.000 1.026 64 I CA -0.763 60.511 61.300 -0.042 0.000 1.078 64 I CB 2.241 40.210 38.000 -0.051 0.000 1.249 64 I HN 0.376 nan 8.210 nan 0.000 0.429 65 T N 5.219 119.751 114.554 -0.036 0.000 2.794 65 T HA 0.446 4.797 4.350 0.002 0.000 0.280 65 T C -0.153 174.529 174.700 -0.030 0.000 0.987 65 T CA -0.481 61.600 62.100 -0.032 0.000 0.993 65 T CB 2.008 70.861 68.868 -0.025 0.000 0.939 65 T HN 0.191 nan 8.240 nan 0.000 0.449 66 V N 5.013 124.909 119.914 -0.030 0.000 2.370 66 V HA 0.421 4.542 4.120 0.002 0.000 0.279 66 V C 0.003 176.090 176.094 -0.012 0.000 1.029 66 V CA -0.724 61.564 62.300 -0.020 0.000 0.870 66 V CB 0.937 32.746 31.823 -0.022 0.000 0.984 66 V HN 0.770 nan 8.190 nan 0.000 0.451 67 I N 6.640 127.207 120.570 -0.006 0.000 2.328 67 I HA 0.439 4.611 4.170 0.002 0.000 0.287 67 I C -0.368 175.750 176.117 0.001 0.000 1.012 67 I CA -0.183 61.102 61.300 -0.025 0.000 1.195 67 I CB 1.046 38.994 38.000 -0.087 0.000 1.350 67 I HN 0.359 nan 8.210 nan 0.000 0.464 68 L N 4.649 125.889 121.223 0.027 0.000 2.322 68 L HA 0.656 4.997 4.340 0.002 0.000 0.269 68 L C 1.119 178.038 176.870 0.083 0.000 1.012 68 L CA -0.434 54.452 54.840 0.076 0.000 0.815 68 L CB 1.717 43.817 42.059 0.068 0.000 1.295 68 L HN 0.855 nan 8.230 nan 0.000 0.438 69 G N 1.082 109.961 108.800 0.131 0.000 2.143 69 G HA2 -0.187 3.774 3.960 0.002 0.000 0.248 69 G HA3 -0.187 3.774 3.960 0.002 0.000 0.248 69 G C 0.086 175.137 174.900 0.252 0.000 0.991 69 G CA 0.152 45.340 45.100 0.147 0.000 0.689 69 G HN 0.903 nan 8.290 nan 0.000 0.522 70 A N -1.358 121.625 122.820 0.270 0.000 2.269 70 A HA 0.849 5.170 4.320 0.002 0.000 0.319 70 A C 0.562 178.399 177.584 0.422 0.000 1.110 70 A CA 0.744 52.965 52.037 0.306 0.000 0.847 70 A CB 1.083 20.133 19.000 0.083 0.000 1.161 70 A HN 0.822 nan 8.150 nan 0.000 0.497 71 H N -0.561 118.650 119.070 0.235 0.000 2.247 71 H HA 0.226 4.784 4.556 0.003 0.000 0.267 71 H C -0.614 174.920 175.328 0.342 0.000 0.952 71 H CA 1.002 57.147 56.048 0.162 0.000 1.250 71 H CB 0.592 30.270 29.762 -0.139 0.000 1.441 71 H HN 0.555 nan 8.280 nan 0.000 0.553 72 D N 1.040 121.517 120.400 0.128 0.000 2.441 72 D HA 0.123 4.764 4.640 0.002 0.000 0.231 72 D C 0.929 177.229 176.300 -0.000 0.000 1.073 72 D CA -0.188 53.856 54.000 0.074 0.000 0.850 72 D CB 1.553 42.413 40.800 0.099 0.000 1.062 72 D HN 0.269 nan 8.370 nan 0.000 0.524 73 V N 2.538 122.387 119.914 -0.109 0.000 3.573 73 V HA 0.182 4.304 4.120 0.002 0.000 0.270 73 V C 1.739 177.708 176.094 -0.207 0.000 1.221 73 V CA 0.458 62.585 62.300 -0.288 0.000 1.163 73 V CB -0.478 30.911 31.823 -0.724 0.000 0.847 73 V HN 0.385 nan 8.190 nan 0.000 0.468 74 R N 0.536 120.939 120.500 -0.163 0.000 2.317 74 R HA 0.266 4.607 4.340 0.002 0.000 0.208 74 R C 0.407 176.627 176.300 -0.134 0.000 0.914 74 R CA 0.168 56.140 56.100 -0.213 0.000 1.060 74 R CB 0.251 30.332 30.300 -0.365 0.000 1.015 74 R HN 0.502 nan 8.270 nan 0.000 0.498 75 K N -0.712 119.639 120.400 -0.082 0.000 2.385 75 K HA 0.358 4.680 4.320 0.002 0.000 0.248 75 K C -0.686 175.898 176.600 -0.025 0.000 0.955 75 K CA -0.599 55.664 56.287 -0.040 0.000 0.816 75 K CB 1.857 34.356 32.500 -0.002 0.000 1.250 75 K HN -0.125 nan 8.250 nan 0.000 0.434 76 R N 2.452 122.941 120.500 -0.018 0.000 3.956 76 R HA 0.129 4.470 4.340 0.002 0.000 0.237 76 R C -0.353 175.947 176.300 -0.000 0.000 1.552 76 R CA -0.304 55.785 56.100 -0.018 0.000 1.529 76 R CB -0.975 29.310 30.300 -0.024 0.000 1.376 76 R HN 0.639 nan 8.270 nan 0.000 0.733 77 E N 0.263 120.475 120.200 0.020 0.000 2.384 77 E HA 0.082 4.433 4.350 0.002 0.000 0.266 77 E C 0.210 176.813 176.600 0.005 0.000 1.012 77 E CA -0.085 56.339 56.400 0.039 0.000 0.901 77 E CB 1.395 31.162 29.700 0.112 0.000 0.967 77 E HN 0.426 nan 8.360 nan 0.000 0.435 78 S N 1.594 117.286 115.700 -0.013 0.000 2.595 78 S HA -0.106 4.366 4.470 0.002 0.000 0.235 78 S C 1.696 176.263 174.600 -0.055 0.000 0.974 78 S CA 1.129 59.310 58.200 -0.031 0.000 0.942 78 S CB -0.224 62.959 63.200 -0.028 0.000 0.766 78 S HN 0.707 nan 8.310 nan 0.000 0.536 79 T N -0.981 113.522 114.554 -0.084 0.000 3.051 79 T HA 0.157 4.508 4.350 0.002 0.000 0.255 79 T C 0.608 175.278 174.700 -0.050 0.000 1.085 79 T CA -0.077 61.953 62.100 -0.116 0.000 1.109 79 T CB -0.097 68.598 68.868 -0.288 0.000 0.921 79 T HN 0.267 nan 8.240 nan 0.000 0.488 80 Q N 1.480 121.269 119.800 -0.018 0.000 2.364 80 Q HA 0.271 4.612 4.340 0.002 0.000 0.267 80 Q C -0.560 175.435 176.000 -0.007 0.000 0.999 80 Q CA 0.357 56.162 55.803 0.003 0.000 0.886 80 Q CB 0.503 29.242 28.738 0.001 0.000 1.243 80 Q HN 0.531 nan 8.270 nan 0.000 0.415 81 Q N 1.976 121.776 119.800 -0.001 0.000 2.320 81 Q HA 0.273 4.614 4.340 0.002 0.000 0.268 81 Q C -1.132 174.863 176.000 -0.009 0.000 1.023 81 Q CA -0.384 55.415 55.803 -0.006 0.000 0.744 81 Q CB 1.899 30.637 28.738 0.000 0.000 1.246 81 Q HN 0.261 nan 8.270 nan 0.000 0.462 82 K N 4.593 124.982 120.400 -0.018 0.000 2.299 82 K HA 0.439 4.761 4.320 0.002 0.000 0.268 82 K C -1.049 175.536 176.600 -0.025 0.000 1.075 82 K CA -0.141 56.132 56.287 -0.024 0.000 0.936 82 K CB 0.425 32.907 32.500 -0.030 0.000 1.228 82 K HN 0.565 nan 8.250 nan 0.000 0.454 83 I N 3.004 123.557 120.570 -0.027 0.000 2.646 83 I HA 0.310 4.481 4.170 0.002 0.000 0.299 83 I C -0.237 175.856 176.117 -0.040 0.000 1.036 83 I CA -1.241 60.038 61.300 -0.035 0.000 1.074 83 I CB 2.061 40.038 38.000 -0.039 0.000 1.258 83 I HN 0.328 nan 8.210 nan 0.000 0.430 84 K N 2.537 122.910 120.400 -0.044 0.000 2.154 84 K HA 0.411 4.732 4.320 0.002 0.000 0.264 84 K C -0.909 175.653 176.600 -0.063 0.000 1.008 84 K CA -0.312 55.946 56.287 -0.048 0.000 0.937 84 K CB 1.236 33.710 32.500 -0.042 0.000 1.002 84 K HN 0.294 nan 8.250 nan 0.000 0.469 85 V N 3.815 123.691 119.914 -0.064 0.000 2.432 85 V HA 0.033 4.155 4.120 0.002 0.000 0.271 85 V C 1.225 177.271 176.094 -0.079 0.000 1.046 85 V CA 0.026 62.277 62.300 -0.081 0.000 0.945 85 V CB 1.023 32.802 31.823 -0.072 0.000 0.992 85 V HN 0.833 nan 8.190 nan 0.000 0.471 86 E N 3.423 123.563 120.200 -0.100 0.000 2.001 86 E HA -0.052 4.300 4.350 0.002 0.000 0.193 86 E C 0.451 177.008 176.600 -0.072 0.000 0.994 86 E CA 1.048 57.397 56.400 -0.085 0.000 0.815 86 E CB 0.221 29.860 29.700 -0.102 0.000 0.770 86 E HN 0.565 nan 8.360 nan 0.000 0.453 87 K N 0.897 121.245 120.400 -0.087 0.000 2.164 87 K HA 0.281 4.603 4.320 0.002 0.000 0.258 87 K C -0.858 175.718 176.600 -0.040 0.000 0.951 87 K CA -0.236 56.020 56.287 -0.052 0.000 0.844 87 K CB 1.751 34.228 32.500 -0.038 0.000 1.099 87 K HN 0.035 nan 8.250 nan 0.000 0.435 88 Q N 2.574 122.366 119.800 -0.013 0.000 2.400 88 Q HA 0.312 4.653 4.340 0.002 0.000 0.255 88 Q C -0.723 175.300 176.000 0.040 0.000 1.008 88 Q CA -0.293 55.513 55.803 0.005 0.000 0.841 88 Q CB 0.932 29.667 28.738 -0.004 0.000 1.220 88 Q HN 0.426 nan 8.270 nan 0.000 0.474 89 I N 4.357 124.973 120.570 0.077 0.000 2.276 89 I HA 0.227 4.398 4.170 0.002 0.000 0.290 89 I C -0.252 175.999 176.117 0.223 0.000 1.109 89 I CA -0.225 61.152 61.300 0.127 0.000 1.229 89 I CB 0.184 38.243 38.000 0.097 0.000 1.452 89 I HN 0.442 nan 8.210 nan 0.000 0.497 90 I N 4.758 125.432 120.570 0.174 0.000 2.441 90 I HA 0.088 4.259 4.170 0.002 0.000 0.287 90 I C 1.069 177.320 176.117 0.223 0.000 1.049 90 I CA -0.473 60.912 61.300 0.142 0.000 1.381 90 I CB 0.303 38.339 38.000 0.060 0.000 1.409 90 I HN 0.495 nan 8.210 nan 0.000 0.523 91 H N 7.473 126.525 119.070 -0.030 0.000 3.167 91 H HA -0.090 4.468 4.556 0.002 0.000 0.306 91 H C 1.031 176.332 175.328 -0.045 0.000 0.965 91 H CA 0.646 56.518 56.048 -0.294 0.000 1.408 91 H CB 0.855 30.228 29.762 -0.648 0.000 1.406 91 H HN 0.738 nan 8.280 nan 0.000 0.576 92 E N 2.315 122.382 120.200 -0.222 0.000 2.478 92 E HA -0.067 4.285 4.350 0.002 0.000 0.198 92 E C 0.191 176.833 176.600 0.070 0.000 1.046 92 E CA 0.688 57.082 56.400 -0.009 0.000 0.870 92 E CB 0.218 29.902 29.700 -0.025 0.000 0.818 92 E HN 0.354 nan 8.360 nan 0.000 0.527 93 S N 0.163 115.990 115.700 0.211 0.000 2.650 93 S HA 0.032 4.503 4.470 0.002 0.000 0.240 93 S C -0.301 174.463 174.600 0.274 0.000 1.007 93 S CA -0.673 57.606 58.200 0.132 0.000 0.984 93 S CB -0.324 62.776 63.200 -0.167 0.000 0.910 93 S HN 0.348 nan 8.310 nan 0.000 0.509 94 Y N 4.655 125.048 120.300 0.156 0.000 2.828 94 Y HA 0.084 4.635 4.550 0.002 0.000 0.359 94 Y C 0.231 176.156 175.900 0.042 0.000 1.258 94 Y CA -0.419 57.729 58.100 0.080 0.000 1.652 94 Y CB -0.968 37.518 38.460 0.043 0.000 1.232 94 Y HN 0.220 nan 8.280 nan 0.000 0.513 95 N N 2.752 121.264 118.700 -0.312 0.000 2.434 95 N HA 0.138 4.880 4.740 0.002 0.000 0.266 95 N C -0.487 174.612 175.510 -0.685 0.000 1.223 95 N CA -0.299 52.537 53.050 -0.357 0.000 0.972 95 N CB 1.103 39.470 38.487 -0.200 0.000 1.207 95 N HN 0.477 nan 8.380 nan 0.000 0.525 96 S N 0.309 115.711 115.700 -0.497 0.000 2.422 96 S HA 0.451 4.922 4.470 0.002 0.000 0.226 96 S C 0.171 174.603 174.600 -0.280 0.000 1.242 96 S CA -0.257 57.642 58.200 -0.502 0.000 1.231 96 S CB -0.441 62.532 63.200 -0.379 0.000 1.067 96 S HN 0.539 nan 8.310 nan 0.000 0.462 97 V N 1.373 121.132 119.914 -0.260 0.000 3.930 97 V HA 0.363 4.485 4.120 0.002 0.000 0.172 97 V C -1.224 174.764 176.094 -0.176 0.000 1.399 97 V CA -0.239 61.952 62.300 -0.182 0.000 1.191 97 V CB -0.863 30.885 31.823 -0.124 0.000 1.204 97 V HN 0.360 nan 8.190 nan 0.000 0.584 98 P HA -0.020 nan 4.420 nan 0.000 0.225 98 P C 0.335 177.527 177.300 -0.181 0.000 1.148 98 P CA 1.487 64.516 63.100 -0.119 0.000 0.779 98 P CB -0.340 31.307 31.700 -0.088 0.000 0.780 99 N N -3.194 115.345 118.700 -0.270 0.000 2.782 99 N HA -0.173 4.568 4.740 0.002 0.000 0.251 99 N C -0.448 175.002 175.510 -0.100 0.000 1.101 99 N CA -0.100 52.785 53.050 -0.275 0.000 0.764 99 N CB -1.431 36.677 38.487 -0.632 0.000 1.122 99 N HN 0.108 nan 8.380 nan 0.000 0.561 100 L N 0.709 121.829 121.223 -0.172 0.000 2.350 100 L HA 0.322 4.663 4.340 0.002 0.000 0.275 100 L C 0.579 177.263 176.870 -0.309 0.000 1.099 100 L CA 0.259 54.926 54.840 -0.288 0.000 0.808 100 L CB 0.320 42.127 42.059 -0.420 0.000 1.149 100 L HN 0.351 nan 8.230 nan 0.000 0.442 101 H N 0.785 119.794 119.070 -0.102 0.000 2.880 101 H HA -0.162 4.395 4.556 0.002 0.000 0.304 101 H C -0.440 174.770 175.328 -0.197 0.000 1.259 101 H CA 0.702 56.567 56.048 -0.304 0.000 1.153 101 H CB -1.339 28.107 29.762 -0.528 0.000 1.395 101 H HN 0.599 nan 8.280 nan 0.000 0.420 102 D N 1.329 121.703 120.400 -0.044 0.000 2.600 102 D HA 0.309 4.950 4.640 0.002 0.000 0.226 102 D C -0.018 176.129 176.300 -0.254 0.000 1.119 102 D CA 0.172 54.115 54.000 -0.095 0.000 1.051 102 D CB -0.144 40.720 40.800 0.107 0.000 1.106 102 D HN 0.548 nan 8.370 nan 0.000 0.491 103 I N 1.731 122.078 120.570 -0.372 0.000 2.692 103 I HA 0.404 4.576 4.170 0.002 0.000 0.293 103 I C -1.883 174.108 176.117 -0.210 0.000 1.200 103 I CA -0.876 60.227 61.300 -0.328 0.000 1.036 103 I CB 1.765 39.430 38.000 -0.559 0.000 1.258 103 I HN 0.071 nan 8.210 nan 0.000 0.421 104 M N 7.922 127.489 119.600 -0.055 0.000 2.371 104 M HA 0.515 4.996 4.480 0.002 0.000 0.287 104 M C -2.168 174.216 176.300 0.139 0.000 1.149 104 M CA -0.572 54.778 55.300 0.083 0.000 0.929 104 M CB 2.205 34.768 32.600 -0.062 0.000 1.683 104 M HN 0.531 nan 8.290 nan 0.000 0.470 105 L N 5.120 126.482 121.223 0.231 0.000 2.312 105 L HA 0.525 4.866 4.340 0.002 0.000 0.281 105 L C -1.094 175.852 176.870 0.126 0.000 1.070 105 L CA -0.697 54.243 54.840 0.167 0.000 0.805 105 L CB 1.449 43.600 42.059 0.153 0.000 1.174 105 L HN 0.673 nan 8.230 nan 0.000 0.434 106 L N 4.068 125.338 121.223 0.079 0.000 2.280 106 L HA 0.423 4.765 4.340 0.002 0.000 0.287 106 L C 0.018 176.760 176.870 -0.212 0.000 1.023 106 L CA -0.490 54.329 54.840 -0.034 0.000 0.819 106 L CB 1.225 43.246 42.059 -0.064 0.000 1.212 106 L HN 0.509 nan 8.230 nan 0.000 0.420 107 K N 3.934 124.119 120.400 -0.358 0.000 2.297 107 K HA 0.457 4.778 4.320 0.002 0.000 0.286 107 K C -0.661 175.696 176.600 -0.406 0.000 1.053 107 K CA -0.431 55.425 56.287 -0.717 0.000 0.940 107 K CB 0.768 32.910 32.500 -0.597 0.000 1.019 107 K HN 0.511 nan 8.250 nan 0.000 0.475 108 L N 3.164 124.144 121.223 -0.405 0.000 2.399 108 L HA 0.151 4.492 4.340 0.002 0.000 0.266 108 L C 1.692 178.454 176.870 -0.180 0.000 1.114 108 L CA -0.182 54.524 54.840 -0.223 0.000 0.804 108 L CB 1.193 43.151 42.059 -0.167 0.000 1.146 108 L HN 0.809 nan 8.230 nan 0.000 0.451 109 E N 1.189 121.317 120.200 -0.120 0.000 2.118 109 E HA -0.125 4.226 4.350 0.002 0.000 0.195 109 E C -0.119 176.434 176.600 -0.078 0.000 0.992 109 E CA 1.328 57.674 56.400 -0.090 0.000 0.804 109 E CB 0.402 30.063 29.700 -0.065 0.000 0.741 109 E HN 0.476 nan 8.360 nan 0.000 0.458 110 K N -0.111 120.245 120.400 -0.075 0.000 2.400 110 K HA 0.359 4.680 4.320 0.002 0.000 0.246 110 K C -0.899 175.663 176.600 -0.063 0.000 0.995 110 K CA -0.874 55.378 56.287 -0.058 0.000 0.840 110 K CB 1.722 34.197 32.500 -0.041 0.000 1.293 110 K HN -0.185 nan 8.250 nan 0.000 0.445 111 K N 0.900 121.274 120.400 -0.043 0.000 2.382 111 K HA 0.137 4.459 4.320 0.002 0.000 0.275 111 K C -0.113 176.477 176.600 -0.016 0.000 1.009 111 K CA -0.417 55.854 56.287 -0.026 0.000 0.970 111 K CB 0.605 33.100 32.500 -0.008 0.000 0.934 111 K HN 0.175 nan 8.250 nan 0.000 0.479 112 V N 2.494 122.404 119.914 -0.006 0.000 2.924 112 V HA -0.037 4.084 4.120 0.002 0.000 0.305 112 V C 0.419 176.518 176.094 0.009 0.000 1.073 112 V CA -0.253 62.049 62.300 0.004 0.000 1.098 112 V CB 0.960 32.795 31.823 0.020 0.000 1.000 112 V HN 0.821 nan 8.190 nan 0.000 0.484 113 E N 4.349 124.553 120.200 0.007 0.000 2.052 113 E HA 0.343 4.695 4.350 0.002 0.000 0.283 113 E C -0.886 175.723 176.600 0.016 0.000 1.071 113 E CA -0.485 55.920 56.400 0.008 0.000 0.851 113 E CB 0.531 30.232 29.700 0.002 0.000 1.066 113 E HN 0.547 nan 8.360 nan 0.000 0.396 114 L N 4.154 125.390 121.223 0.022 0.000 2.477 114 L HA 0.171 4.513 4.340 0.002 0.000 0.272 114 L C 0.065 176.948 176.870 0.021 0.000 1.157 114 L CA 0.285 55.143 54.840 0.030 0.000 0.889 114 L CB 0.436 42.517 42.059 0.036 0.000 1.158 114 L HN 0.721 nan 8.230 nan 0.000 0.473 115 T N 3.250 117.816 114.554 0.021 0.000 2.865 115 T HA 0.323 4.674 4.350 0.002 0.000 0.294 115 T C -1.912 172.795 174.700 0.013 0.000 1.119 115 T CA -0.962 61.143 62.100 0.008 0.000 1.007 115 T CB 2.217 71.084 68.868 -0.003 0.000 1.225 115 T HN 0.236 nan 8.240 nan 0.000 0.515 116 P HA -0.018 nan 4.420 nan 0.000 0.219 116 P C 0.864 178.172 177.300 0.013 0.000 1.146 116 P CA 0.805 63.910 63.100 0.009 0.000 0.808 116 P CB 0.022 31.723 31.700 0.001 0.000 0.779 117 A N -1.496 121.319 122.820 -0.008 0.000 2.195 117 A HA 0.204 4.525 4.320 0.002 0.000 0.210 117 A C 0.731 178.338 177.584 0.038 0.000 1.165 117 A CA 0.483 52.521 52.037 0.001 0.000 0.806 117 A CB 0.154 19.080 19.000 -0.124 0.000 0.847 117 A HN 0.074 nan 8.150 nan 0.000 0.482 118 V N 1.623 121.558 119.914 0.035 0.000 2.439 118 V HA 0.407 4.529 4.120 0.002 0.000 0.277 118 V C -0.883 175.253 176.094 0.069 0.000 1.008 118 V CA -0.741 61.593 62.300 0.057 0.000 0.846 118 V CB 0.913 32.763 31.823 0.045 0.000 1.031 118 V HN 0.498 nan 8.190 nan 0.000 0.441 119 N N 1.288 120.048 118.700 0.101 0.000 2.972 119 N HA 0.586 5.327 4.740 0.002 0.000 0.262 119 N C -0.909 174.715 175.510 0.190 0.000 1.478 119 N CA -0.306 52.817 53.050 0.121 0.000 0.841 119 N CB 2.794 41.346 38.487 0.109 0.000 1.512 119 N HN 0.415 nan 8.380 nan 0.000 0.548 120 V N -0.990 119.029 119.914 0.175 0.000 2.904 120 V HA 0.632 4.753 4.120 0.002 0.000 0.305 120 V C 0.115 176.341 176.094 0.219 0.000 1.067 120 V CA -0.534 61.884 62.300 0.197 0.000 1.044 120 V CB 1.391 33.292 31.823 0.129 0.000 1.050 120 V HN 0.293 nan 8.190 nan 0.000 0.475 121 V N 4.634 124.649 119.914 0.168 0.000 2.483 121 V HA 0.599 4.721 4.120 0.002 0.000 0.295 121 V C -2.109 173.986 176.094 0.001 0.000 1.035 121 V CA -2.031 60.251 62.300 -0.030 0.000 0.896 121 V CB 1.686 33.255 31.823 -0.422 0.000 0.986 121 V HN 1.105 nan 8.190 nan 0.000 0.447 122 P HA 0.235 nan 4.420 nan 0.000 0.269 122 P C -0.850 176.427 177.300 -0.038 0.000 1.209 122 P CA 0.098 63.187 63.100 -0.018 0.000 0.776 122 P CB 0.552 32.240 31.700 -0.020 0.000 0.876 123 L N 3.760 124.973 121.223 -0.018 0.000 2.334 123 L HA 0.499 4.841 4.340 0.002 0.000 0.270 123 L C -1.792 175.027 176.870 -0.084 0.000 1.018 123 L CA -2.324 52.492 54.840 -0.039 0.000 0.811 123 L CB 1.348 43.417 42.059 0.018 0.000 1.271 123 L HN 0.273 nan 8.230 nan 0.000 0.443 124 P HA 0.042 nan 4.420 nan 0.000 0.275 124 P C -0.780 176.508 177.300 -0.020 0.000 1.270 124 P CA -0.435 62.592 63.100 -0.121 0.000 0.791 124 P CB 0.528 32.107 31.700 -0.201 0.000 1.089 125 S N -0.282 115.430 115.700 0.020 0.000 2.578 125 S HA 0.366 4.838 4.470 0.002 0.000 0.283 125 S C -1.746 172.887 174.600 0.056 0.000 1.195 125 S CA -1.606 56.617 58.200 0.038 0.000 1.050 125 S CB 0.403 63.629 63.200 0.045 0.000 1.012 125 S HN 0.170 nan 8.310 nan 0.000 0.511 126 P HA 0.021 nan 4.420 nan 0.000 0.228 126 P C 0.941 178.295 177.300 0.090 0.000 1.151 126 P CA 0.796 63.939 63.100 0.071 0.000 0.770 126 P CB -0.030 31.709 31.700 0.064 0.000 0.786 127 S N -1.033 114.717 115.700 0.084 0.000 2.496 127 S HA -0.001 4.470 4.470 0.002 0.000 0.224 127 S C 0.462 175.139 174.600 0.129 0.000 0.996 127 S CA 0.339 58.596 58.200 0.094 0.000 0.927 127 S CB -0.627 62.613 63.200 0.065 0.000 0.774 127 S HN 0.201 nan 8.310 nan 0.000 0.524 128 D N 1.120 121.599 120.400 0.131 0.000 2.358 128 D HA 0.299 4.940 4.640 0.002 0.000 0.258 128 D C -0.827 175.594 176.300 0.201 0.000 1.223 128 D CA 0.271 54.365 54.000 0.158 0.000 0.886 128 D CB 0.162 41.076 40.800 0.189 0.000 1.120 128 D HN 0.116 nan 8.370 nan 0.000 0.482 129 F N 2.273 122.208 119.950 -0.025 0.000 2.469 129 F HA 0.427 4.956 4.527 0.002 0.000 0.332 129 F C -0.116 175.549 175.800 -0.225 0.000 1.103 129 F CA -1.212 56.744 58.000 -0.073 0.000 0.979 129 F CB 0.917 39.883 39.000 -0.057 0.000 1.137 129 F HN 0.189 nan 8.300 nan 0.000 0.463 130 I N 2.387 122.723 120.570 -0.390 0.000 2.365 130 I HA 0.401 4.573 4.170 0.002 0.000 0.291 130 I C -0.715 175.318 176.117 -0.140 0.000 1.004 130 I CA -0.611 60.442 61.300 -0.412 0.000 1.311 130 I CB 0.897 38.603 38.000 -0.488 0.000 1.401 130 I HN 0.532 nan 8.210 nan 0.000 0.491 131 H N 4.672 123.760 119.070 0.029 0.000 2.551 131 H HA 0.376 4.934 4.556 0.002 0.000 0.358 131 H C -2.272 173.087 175.328 0.053 0.000 1.151 131 H CA -1.879 54.231 56.048 0.103 0.000 1.374 131 H CB -0.009 29.790 29.762 0.061 0.000 1.473 131 H HN 0.457 nan 8.280 nan 0.000 0.574 132 P HA -0.006 nan 4.420 nan 0.000 0.265 132 P C 1.013 178.364 177.300 0.085 0.000 1.193 132 P CA 1.016 64.197 63.100 0.134 0.000 0.765 132 P CB 0.682 32.462 31.700 0.133 0.000 0.823 133 G N 1.326 110.147 108.800 0.034 0.000 2.254 133 G HA2 -0.170 3.792 3.960 0.002 0.000 0.225 133 G HA3 -0.170 3.792 3.960 0.002 0.000 0.225 133 G C 0.458 175.361 174.900 0.005 0.000 1.003 133 G CA 0.055 45.161 45.100 0.010 0.000 0.622 133 G HN 0.857 nan 8.290 nan 0.000 0.507 134 A N 1.409 124.244 122.820 0.025 0.000 2.507 134 A HA 0.598 4.919 4.320 0.002 0.000 0.235 134 A C 0.662 178.209 177.584 -0.061 0.000 1.070 134 A CA 0.824 52.857 52.037 -0.007 0.000 0.768 134 A CB 0.095 19.078 19.000 -0.029 0.000 1.011 134 A HN 0.539 nan 8.150 nan 0.000 0.502 135 M N 1.574 121.135 119.600 -0.065 0.000 2.114 135 M HA 0.291 4.772 4.480 0.002 0.000 0.332 135 M C -1.049 175.173 176.300 -0.131 0.000 1.014 135 M CA -0.036 55.186 55.300 -0.130 0.000 0.956 135 M CB 0.923 33.448 32.600 -0.125 0.000 1.551 135 M HN 0.734 nan 8.290 nan 0.000 0.427 136 c N 1.928 120.404 118.600 -0.207 0.000 2.505 136 c HA 0.689 5.261 4.570 0.002 0.000 0.358 136 c C -0.855 173.081 174.090 -0.257 0.000 1.226 136 c CA -0.705 55.548 56.329 -0.126 0.000 1.900 136 c CB 1.411 43.849 42.510 -0.119 0.000 2.306 136 c HN 0.858 nan 8.230 nan 0.000 0.512 137 W N 0.787 122.051 121.300 -0.060 0.000 2.587 137 W HA 0.618 5.279 4.660 0.001 0.000 0.324 137 W C -0.065 176.443 176.519 -0.017 0.000 1.040 137 W CA -0.119 57.208 57.345 -0.031 0.000 1.222 137 W CB 1.145 30.601 29.460 -0.008 0.000 1.381 137 W HN 0.869 nan 8.180 nan 0.000 0.483 138 A N 2.218 125.156 122.820 0.197 0.000 2.330 138 A HA 0.983 5.304 4.320 0.002 0.000 0.327 138 A C -0.930 176.762 177.584 0.181 0.000 1.155 138 A CA -0.647 51.508 52.037 0.196 0.000 0.803 138 A CB 1.015 20.167 19.000 0.253 0.000 1.208 138 A HN 0.792 nan 8.150 nan 0.000 0.477 139 A N 0.965 123.866 122.820 0.136 0.000 2.454 139 A HA 1.002 5.324 4.320 0.002 0.000 0.302 139 A C -0.024 177.551 177.584 -0.015 0.000 1.079 139 A CA -0.088 51.975 52.037 0.042 0.000 0.731 139 A CB 1.765 20.765 19.000 0.001 0.000 1.299 139 A HN 2.414 nan 8.150 nan 0.000 0.413 140 G N -0.871 107.845 108.800 -0.140 0.000 2.451 140 G HA2 0.446 4.407 3.960 0.002 0.000 0.292 140 G HA3 0.446 4.407 3.960 0.002 0.000 0.292 140 G C -0.902 173.862 174.900 -0.226 0.000 1.427 140 G CA -0.453 44.579 45.100 -0.113 0.000 0.792 140 G HN 0.693 nan 8.290 nan 0.000 0.498 141 W N 1.129 122.477 121.300 0.080 0.000 3.102 141 W HA 0.366 5.027 4.660 0.003 0.000 0.401 141 W C 1.022 177.563 176.519 0.036 0.000 1.070 141 W CA -0.123 57.267 57.345 0.074 0.000 1.921 141 W CB 0.915 30.492 29.460 0.195 0.000 1.118 141 W HN 0.780 nan 8.180 nan 0.000 0.647 142 G N 1.385 110.289 108.800 0.173 0.000 2.553 142 G HA2 0.142 4.103 3.960 0.002 0.000 0.278 142 G HA3 0.142 4.103 3.960 0.002 0.000 0.278 142 G C -0.035 174.921 174.900 0.093 0.000 1.349 142 G CA -0.587 44.579 45.100 0.109 0.000 1.037 142 G HN -0.106 nan 8.290 nan 0.000 0.508 143 K N -0.386 120.070 120.400 0.094 0.000 2.448 143 K HA 0.102 4.423 4.320 0.002 0.000 0.278 143 K C 1.374 178.087 176.600 0.187 0.000 1.009 143 K CA 0.655 57.026 56.287 0.141 0.000 0.995 143 K CB 0.652 33.291 32.500 0.232 0.000 0.917 143 K HN 0.573 nan 8.250 nan 0.000 0.481 144 T N -1.051 113.573 114.554 0.117 0.000 3.169 144 T HA 0.212 4.564 4.350 0.002 0.000 0.250 144 T C 0.633 175.373 174.700 0.068 0.000 1.111 144 T CA -0.187 61.961 62.100 0.081 0.000 1.010 144 T CB 0.203 69.099 68.868 0.047 0.000 0.984 144 T HN 0.629 nan 8.240 nan 0.000 0.537 145 G N -0.464 108.400 108.800 0.107 0.000 2.579 145 G HA2 0.432 4.393 3.960 0.002 0.000 0.292 145 G HA3 0.432 4.393 3.960 0.002 0.000 0.292 145 G C 0.083 175.056 174.900 0.121 0.000 1.484 145 G CA -0.422 44.708 45.100 0.051 0.000 0.813 145 G HN -0.073 nan 8.290 nan 0.000 0.515 146 V N 0.383 120.294 119.914 -0.004 0.000 2.759 146 V HA -0.005 4.117 4.120 0.002 0.000 0.256 146 V C 1.923 178.148 176.094 0.219 0.000 1.080 146 V CA 1.396 63.756 62.300 0.100 0.000 1.101 146 V CB -0.404 31.378 31.823 -0.067 0.000 0.698 146 V HN 0.632 nan 8.190 nan 0.000 0.477 147 R N -0.511 120.063 120.500 0.123 0.000 2.616 147 R HA 0.281 4.622 4.340 0.002 0.000 0.427 147 R C -0.884 175.460 176.300 0.074 0.000 1.030 147 R CA -0.101 56.055 56.100 0.094 0.000 1.133 147 R CB 0.648 30.984 30.300 0.060 0.000 1.444 147 R HN 0.417 nan 8.270 nan 0.000 0.578 148 D N 1.478 121.932 120.400 0.089 0.000 2.252 148 D HA 0.341 4.982 4.640 0.002 0.000 0.245 148 D C -2.368 173.968 176.300 0.060 0.000 1.009 148 D CA -1.603 52.433 54.000 0.061 0.000 0.870 148 D CB 2.097 42.929 40.800 0.054 0.000 1.251 148 D HN -0.143 nan 8.370 nan 0.000 0.460 149 P HA 0.161 nan 4.420 nan 0.000 0.277 149 P C -0.032 177.246 177.300 -0.036 0.000 1.271 149 P CA -0.530 62.562 63.100 -0.013 0.000 0.795 149 P CB 0.195 31.869 31.700 -0.043 0.000 1.101 153 Y N 2.191 122.586 120.300 0.158 0.000 2.475 153 Y HA 0.142 4.693 4.550 0.001 0.000 0.289 153 Y C 1.769 177.794 175.900 0.209 0.000 1.121 153 Y CA 1.063 59.245 58.100 0.136 0.000 1.257 153 Y CB -0.065 38.424 38.460 0.048 0.000 1.026 153 Y HN 0.710 nan 8.280 nan 0.000 0.555 154 T N -1.987 112.723 114.554 0.261 0.000 2.885 154 T HA 0.477 4.828 4.350 0.002 0.000 0.285 154 T C -0.649 173.886 174.700 -0.275 0.000 1.019 154 T CA -1.020 61.055 62.100 -0.041 0.000 1.010 154 T CB 1.980 70.763 68.868 -0.142 0.000 1.022 154 T HN -0.057 nan 8.240 nan 0.000 0.466 155 L N 2.443 123.245 121.223 -0.702 0.000 2.455 155 L HA 0.392 4.733 4.340 0.002 0.000 0.272 155 L C 0.241 176.879 176.870 -0.388 0.000 1.174 155 L CA 0.480 54.758 54.840 -0.936 0.000 0.869 155 L CB -0.136 41.404 42.059 -0.865 0.000 1.130 155 L HN 0.674 nan 8.230 nan 0.000 0.474 156 R N 3.947 124.243 120.500 -0.340 0.000 2.854 156 R HA 0.640 4.981 4.340 0.002 0.000 0.271 156 R C -1.017 175.242 176.300 -0.068 0.000 0.996 156 R CA -0.894 55.133 56.100 -0.121 0.000 0.961 156 R CB 2.030 32.297 30.300 -0.055 0.000 1.182 156 R HN 0.618 nan 8.270 nan 0.000 0.479 157 E N 0.699 120.921 120.200 0.038 0.000 2.393 157 E HA 0.575 4.927 4.350 0.002 0.000 0.273 157 E C -1.919 174.814 176.600 0.220 0.000 0.918 157 E CA -0.914 55.576 56.400 0.151 0.000 0.773 157 E CB 2.979 32.773 29.700 0.157 0.000 1.275 157 E HN 0.191 nan 8.360 nan 0.000 0.451 158 V N 2.134 122.200 119.914 0.252 0.000 2.924 158 V HA 0.244 4.366 4.120 0.002 0.000 0.300 158 V C -1.632 174.299 176.094 -0.273 0.000 1.227 158 V CA -0.522 61.792 62.300 0.022 0.000 0.954 158 V CB 2.019 33.839 31.823 -0.006 0.000 1.055 158 V HN 0.771 nan 8.190 nan 0.000 0.429 159 E N 5.672 125.425 120.200 -0.745 0.000 2.146 159 E HA 0.648 5.000 4.350 0.002 0.000 0.282 159 E C -1.509 174.741 176.600 -0.583 0.000 0.989 159 E CA -0.437 55.261 56.400 -1.169 0.000 0.799 159 E CB 1.205 29.876 29.700 -1.716 0.000 1.088 159 E HN 0.642 nan 8.360 nan 0.000 0.397 160 L N 3.521 124.456 121.223 -0.479 0.000 2.370 160 L HA 0.568 4.910 4.340 0.002 0.000 0.266 160 L C -0.408 176.302 176.870 -0.267 0.000 1.002 160 L CA -1.206 53.456 54.840 -0.297 0.000 0.818 160 L CB 1.954 43.862 42.059 -0.251 0.000 1.325 160 L HN 0.460 nan 8.230 nan 0.000 0.418 161 R N 1.896 122.277 120.500 -0.199 0.000 2.460 161 R HA 0.566 4.908 4.340 0.002 0.000 0.303 161 R C -1.198 175.018 176.300 -0.140 0.000 0.968 161 R CA -0.346 55.660 56.100 -0.157 0.000 0.889 161 R CB 0.911 31.139 30.300 -0.121 0.000 1.123 161 R HN 0.368 nan 8.270 nan 0.000 0.455 162 I N 4.968 125.465 120.570 -0.121 0.000 2.452 162 I HA 0.142 4.314 4.170 0.002 0.000 0.287 162 I C 0.311 176.410 176.117 -0.030 0.000 1.079 162 I CA 0.286 61.531 61.300 -0.093 0.000 1.387 162 I CB 0.570 38.516 38.000 -0.090 0.000 1.404 162 I HN 0.566 nan 8.210 nan 0.000 0.522 163 M N 3.717 123.306 119.600 -0.018 0.000 2.368 163 M HA 0.229 4.711 4.480 0.002 0.000 0.311 163 M C 0.117 176.466 176.300 0.082 0.000 1.168 163 M CA -0.658 54.646 55.300 0.008 0.000 1.044 163 M CB 0.575 33.160 32.600 -0.025 0.000 1.506 163 M HN 0.458 nan 8.290 nan 0.000 0.475 164 D N 0.683 121.122 120.400 0.064 0.000 2.378 164 D HA -0.039 4.603 4.640 0.002 0.000 0.238 164 D C 1.085 177.437 176.300 0.087 0.000 1.180 164 D CA 0.422 54.471 54.000 0.080 0.000 0.895 164 D CB 0.880 41.689 40.800 0.015 0.000 1.192 164 D HN 0.656 nan 8.370 nan 0.000 0.438 165 E N 1.202 121.447 120.200 0.075 0.000 2.097 165 E HA -0.295 4.056 4.350 0.002 0.000 0.196 165 E C 1.236 177.851 176.600 0.024 0.000 1.000 165 E CA 1.311 57.779 56.400 0.112 0.000 0.804 165 E CB 0.154 29.717 29.700 -0.228 0.000 0.740 165 E HN 0.390 nan 8.360 nan 0.000 0.454 166 K N -0.301 120.089 120.400 -0.016 0.000 2.360 166 K HA -0.114 4.207 4.320 0.002 0.000 0.201 166 K C 1.819 178.408 176.600 -0.017 0.000 1.046 166 K CA 0.800 57.081 56.287 -0.010 0.000 0.940 166 K CB -0.018 32.471 32.500 -0.018 0.000 0.748 166 K HN 0.141 nan 8.250 nan 0.000 0.465 167 A N -0.116 122.682 122.820 -0.036 0.000 2.169 167 A HA -0.049 4.272 4.320 0.002 0.000 0.212 167 A C 1.715 179.268 177.584 -0.051 0.000 1.153 167 A CA 0.686 52.697 52.037 -0.043 0.000 0.756 167 A CB -0.082 18.893 19.000 -0.042 0.000 0.813 167 A HN 0.385 nan 8.150 nan 0.000 0.471 168 c N -2.021 116.518 118.600 -0.102 0.000 3.724 168 c HA 0.240 4.811 4.570 0.002 0.000 0.327 168 c C 1.028 175.181 174.090 0.104 0.000 1.490 168 c CA -0.099 56.206 56.329 -0.040 0.000 1.825 168 c CB -0.047 42.186 42.510 -0.461 0.000 2.613 168 c HN 0.240 nan 8.230 nan 0.000 0.692 169 V N 1.974 121.937 119.914 0.083 0.000 3.021 169 V HA 0.098 4.220 4.120 0.002 0.000 0.385 169 V C 1.541 177.701 176.094 0.110 0.000 1.303 169 V CA 0.403 62.808 62.300 0.175 0.000 1.471 169 V CB -1.390 30.556 31.823 0.204 0.000 1.419 169 V HN 0.529 nan 8.190 nan 0.000 0.551 170 R N 0.328 120.803 120.500 -0.042 0.000 3.326 170 R HA -0.279 4.062 4.340 0.002 0.000 0.498 170 R C 1.231 177.527 176.300 -0.006 0.000 0.551 170 R CA 3.088 59.086 56.100 -0.170 0.000 0.262 170 R CB -1.459 28.826 30.300 -0.024 0.000 0.586 170 R HN 0.948 nan 8.270 nan 0.000 0.234 171 Y N -5.370 114.975 120.300 0.074 0.000 2.613 171 Y HA 0.614 5.165 4.550 0.002 0.000 0.204 171 Y C 1.164 177.217 175.900 0.256 0.000 2.350 171 Y CA -1.072 57.115 58.100 0.146 0.000 1.082 171 Y CB -0.717 37.846 38.460 0.171 0.000 1.952 171 Y HN 0.704 nan 8.280 nan 0.000 0.363 172 Y N 0.825 121.279 120.300 0.257 0.000 2.688 172 Y HA -0.096 4.456 4.550 0.002 0.000 0.379 172 Y C -0.381 175.596 175.900 0.129 0.000 1.211 172 Y CA 0.703 58.854 58.100 0.085 0.000 1.627 172 Y CB -0.853 37.685 38.460 0.130 0.000 2.748 172 Y HN 0.799 nan 8.280 nan 0.000 0.470 173 E N -0.149 119.988 120.200 -0.104 0.000 2.486 173 E HA 0.028 4.379 4.350 0.002 0.000 0.217 173 E C -1.099 175.102 176.600 -0.666 0.000 1.196 173 E CA 0.419 56.638 56.400 -0.301 0.000 0.481 173 E CB -1.136 28.564 29.700 -0.001 0.000 0.928 173 E HN 0.502 nan 8.360 nan 0.000 0.433 174 Y N 3.868 123.654 120.300 -0.857 0.000 2.207 174 Y HA -0.153 4.398 4.550 0.002 0.000 0.287 174 Y C 1.644 177.377 175.900 -0.279 0.000 1.156 174 Y CA 2.184 59.904 58.100 -0.632 0.000 1.182 174 Y CB 0.312 38.651 38.460 -0.202 0.000 0.979 174 Y HN 0.353 nan 8.280 nan 0.000 0.521 175 K N -0.730 119.485 120.400 -0.309 0.000 2.147 175 K HA -0.124 4.197 4.320 0.002 0.000 0.205 175 K C 0.231 176.489 176.600 -0.570 0.000 1.049 175 K CA 0.827 56.831 56.287 -0.471 0.000 0.936 175 K CB -0.401 31.544 32.500 -0.925 0.000 0.722 175 K HN 0.145 nan 8.250 nan 0.000 0.446 181 V N 0.113 120.137 119.914 0.183 0.000 2.532 181 V HA 0.469 4.590 4.120 0.002 0.000 0.295 181 V C -0.264 175.946 176.094 0.193 0.000 1.041 181 V CA -0.813 61.568 62.300 0.135 0.000 0.926 181 V CB 1.680 33.498 31.823 -0.009 0.000 0.992 181 V HN 0.939 nan 8.190 nan 0.000 0.457 182 c N 5.416 124.081 118.600 0.109 0.000 2.246 182 c HA 0.680 5.251 4.570 0.002 0.000 0.329 182 c C -0.024 174.021 174.090 -0.075 0.000 1.221 182 c CA -0.140 56.130 56.329 -0.099 0.000 1.697 182 c CB -0.574 41.816 42.510 -0.201 0.000 2.312 182 c HN 0.724 nan 8.230 nan 0.000 0.509 183 V N 7.025 126.894 119.914 -0.075 0.000 2.380 183 V HA 0.437 4.559 4.120 0.002 0.000 0.286 183 V C 0.052 176.096 176.094 -0.083 0.000 1.015 183 V CA -0.214 61.993 62.300 -0.154 0.000 0.834 183 V CB 1.570 33.138 31.823 -0.425 0.000 1.009 183 V HN 0.940 nan 8.190 nan 0.000 0.428 184 S N 4.941 120.603 115.700 -0.063 0.000 2.456 184 S HA 0.528 4.999 4.470 0.002 0.000 0.316 184 S C -2.021 172.551 174.600 -0.046 0.000 1.089 184 S CA -1.713 56.456 58.200 -0.052 0.000 1.101 184 S CB 1.766 64.932 63.200 -0.057 0.000 0.995 184 S HN 0.477 nan 8.310 nan 0.000 0.468 185 P HA 0.007 nan 4.420 nan 0.000 0.250 185 P C 1.103 178.380 177.300 -0.038 0.000 1.239 185 P CA 0.654 63.731 63.100 -0.038 0.000 0.756 185 P CB -0.751 30.928 31.700 -0.034 0.000 1.013 186 T N -5.149 109.380 114.554 -0.041 0.000 3.107 186 T HA 0.146 4.497 4.350 0.002 0.000 0.249 186 T C 0.746 175.421 174.700 -0.041 0.000 1.096 186 T CA 0.597 62.674 62.100 -0.039 0.000 1.012 186 T CB -0.358 68.488 68.868 -0.038 0.000 0.977 186 T HN 0.172 nan 8.240 nan 0.000 0.527 187 T N -0.658 113.867 114.554 -0.047 0.000 2.626 187 T HA 0.598 4.950 4.350 0.002 0.000 0.240 187 T C -1.367 173.301 174.700 -0.053 0.000 0.943 187 T CA -1.259 60.811 62.100 -0.050 0.000 1.268 187 T CB 1.177 70.011 68.868 -0.058 0.000 1.702 187 T HN 0.296 nan 8.240 nan 0.000 0.442 188 R N -0.065 120.401 120.500 -0.058 0.000 1.006 188 R HA 0.394 4.735 4.340 0.002 0.000 0.432 188 R C -1.252 175.029 176.300 -0.032 0.000 1.343 188 R CA 0.291 56.360 56.100 -0.052 0.000 0.824 188 R CB -1.577 28.679 30.300 -0.073 0.000 2.802 188 R HN 1.397 nan 8.270 nan 0.000 0.525 189 A N 1.500 124.317 122.820 -0.005 0.000 2.612 189 A HA 0.886 5.207 4.320 0.002 0.000 0.293 189 A C -1.054 176.591 177.584 0.103 0.000 1.075 189 A CA -0.121 51.943 52.037 0.043 0.000 0.680 189 A CB 1.862 20.854 19.000 -0.015 0.000 1.279 189 A HN 1.071 nan 8.150 nan 0.000 0.411 190 A N 0.495 123.420 122.820 0.175 0.000 2.340 190 A HA 0.786 5.108 4.320 0.002 0.000 0.268 190 A C -0.583 177.166 177.584 0.275 0.000 1.100 190 A CA 0.037 52.187 52.037 0.189 0.000 0.803 190 A CB 0.226 19.313 19.000 0.145 0.000 1.043 190 A HN 1.490 nan 8.150 nan 0.000 0.488 191 F N 0.186 120.155 119.950 0.031 0.000 3.012 191 F HA 0.547 5.076 4.527 0.002 0.000 0.346 191 F C 0.078 175.902 175.800 0.040 0.000 1.239 191 F CA -1.620 56.400 58.000 0.032 0.000 1.028 191 F CB 0.823 39.842 39.000 0.032 0.000 1.497 191 F HN 0.513 nan 8.300 nan 0.000 0.521 192 M N 1.471 120.715 119.600 -0.593 0.000 2.327 192 M HA 0.254 4.736 4.480 0.002 0.000 0.353 192 M C 0.955 177.163 176.300 -0.153 0.000 1.539 192 M CA 1.509 56.550 55.300 -0.432 0.000 1.039 192 M CB -0.674 31.512 32.600 -0.690 0.000 1.967 192 M HN 0.841 nan 8.290 nan 0.000 0.459 193 G N 2.296 111.056 108.800 -0.067 0.000 2.213 193 G HA2 -0.211 3.751 3.960 0.002 0.000 0.236 193 G HA3 -0.211 3.751 3.960 0.002 0.000 0.236 193 G C 0.443 175.367 174.900 0.041 0.000 0.991 193 G CA 0.109 45.203 45.100 -0.009 0.000 0.629 193 G HN 0.715 nan 8.290 nan 0.000 0.517 194 D N 0.893 121.321 120.400 0.047 0.000 2.305 194 D HA 0.144 4.785 4.640 0.002 0.000 0.206 194 D C 1.376 177.700 176.300 0.040 0.000 0.974 194 D CA 0.729 54.771 54.000 0.071 0.000 0.871 194 D CB 0.016 40.867 40.800 0.085 0.000 0.947 194 D HN 0.348 nan 8.370 nan 0.000 0.516 195 S N -0.330 115.377 115.700 0.013 0.000 2.642 195 S HA 0.215 4.686 4.470 0.002 0.000 0.308 195 S C 1.513 176.075 174.600 -0.063 0.000 1.255 195 S CA 0.932 59.119 58.200 -0.021 0.000 1.057 195 S CB 0.604 63.794 63.200 -0.017 0.000 0.785 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.494 111.264 108.800 -0.049 0.000 2.184 196 G HA2 -0.206 3.755 3.960 0.002 0.000 0.264 196 G HA3 -0.206 3.755 3.960 0.002 0.000 0.264 196 G C 0.424 175.431 174.900 0.179 0.000 0.975 196 G CA 0.014 45.121 45.100 0.012 0.000 0.642 196 G HN 1.144 nan 8.290 nan 0.000 0.536 197 G N 0.479 109.374 108.800 0.158 0.000 2.594 197 G HA2 0.559 4.521 3.960 0.002 0.000 0.243 197 G HA3 0.559 4.521 3.960 0.002 0.000 0.243 197 G C -1.675 173.341 174.900 0.194 0.000 1.229 197 G CA -0.237 45.001 45.100 0.230 0.000 0.843 197 G HN 0.308 nan 8.290 nan 0.000 0.578 198 P HA 0.280 nan 4.420 nan 0.000 0.276 198 P C -0.812 176.472 177.300 -0.027 0.000 1.244 198 P CA -0.636 62.225 63.100 -0.398 0.000 0.801 198 P CB 1.492 32.714 31.700 -0.798 0.000 1.006 199 L N 2.425 123.626 121.223 -0.035 0.000 2.319 199 L HA 0.413 4.754 4.340 0.002 0.000 0.281 199 L C -1.116 175.716 176.870 -0.065 0.000 1.005 199 L CA -0.447 54.394 54.840 0.002 0.000 0.828 199 L CB 0.533 42.549 42.059 -0.071 0.000 1.227 199 L HN 0.148 nan 8.230 nan 0.000 0.415 200 L N 5.206 126.425 121.223 -0.007 0.000 2.282 200 L HA 0.630 4.971 4.340 0.002 0.000 0.288 200 L C -0.418 176.504 176.870 0.086 0.000 1.033 200 L CA -0.112 54.734 54.840 0.010 0.000 0.807 200 L CB 1.459 43.532 42.059 0.024 0.000 1.209 200 L HN 0.635 nan 8.230 nan 0.000 0.423 205 G N -1.183 107.644 108.800 0.046 0.000 2.168 205 G HA2 -0.123 3.839 3.960 0.002 0.000 0.263 205 G HA3 -0.123 3.839 3.960 0.002 0.000 0.263 205 G C 0.436 175.309 174.900 -0.045 0.000 0.977 205 G CA 0.674 45.777 45.100 0.005 0.000 0.659 205 G HN 1.451 nan 8.290 nan 0.000 0.533 210 H N 0.940 119.952 119.070 -0.097 0.000 2.547 210 H HA 0.238 4.796 4.556 0.002 0.000 0.272 210 H C 1.169 176.480 175.328 -0.030 0.000 0.971 210 H CA 1.540 57.547 56.048 -0.068 0.000 1.245 210 H CB 1.248 30.941 29.762 -0.115 0.000 1.440 210 H HN 0.763 nan 8.280 nan 0.000 0.540 211 G N 0.214 109.060 108.800 0.078 0.000 2.605 211 G HA2 0.568 4.529 3.960 0.002 0.000 0.296 211 G HA3 0.568 4.529 3.960 0.002 0.000 0.296 211 G C -1.150 173.908 174.900 0.263 0.000 1.304 211 G CA -0.564 44.651 45.100 0.192 0.000 0.941 211 G HN 0.045 nan 8.290 nan 0.000 0.475 212 I N 0.737 121.513 120.570 0.343 0.000 2.466 212 I HA 0.239 4.410 4.170 0.002 0.000 0.289 212 I C -0.028 176.099 176.117 0.016 0.000 1.026 212 I CA -1.062 60.395 61.300 0.261 0.000 1.078 212 I CB 2.347 40.476 38.000 0.215 0.000 1.249 212 I HN 0.131 nan 8.210 nan 0.000 0.429 213 V N 5.051 124.839 119.914 -0.211 0.000 2.475 213 V HA -0.036 4.085 4.120 0.002 0.000 0.292 213 V C 0.862 176.780 176.094 -0.294 0.000 1.003 213 V CA 0.699 62.580 62.300 -0.698 0.000 1.120 213 V CB 0.602 32.167 31.823 -0.430 0.000 0.937 213 V HN 0.992 nan 8.190 nan 0.000 0.476 214 S N 4.081 119.596 115.700 -0.309 0.000 3.036 214 S HA 0.353 4.825 4.470 0.002 0.000 0.194 214 S C -0.017 174.685 174.600 0.170 0.000 0.797 214 S CA 0.452 58.690 58.200 0.065 0.000 0.822 214 S CB 0.416 63.692 63.200 0.126 0.000 0.810 214 S HN 0.852 nan 8.310 nan 0.000 0.629 215 Y N -1.179 119.068 120.300 -0.088 0.000 2.744 215 Y HA 0.825 5.377 4.550 0.002 0.000 0.330 215 Y C -0.270 175.644 175.900 0.024 0.000 1.263 215 Y CA -0.709 57.364 58.100 -0.044 0.000 1.065 215 Y CB 0.698 39.122 38.460 -0.061 0.000 1.306 215 Y HN 0.476 nan 8.280 nan 0.000 0.459 222 D N 1.191 121.628 120.400 0.061 0.000 2.340 222 D HA 0.512 5.154 4.640 0.002 0.000 0.217 222 D C 0.534 176.718 176.300 -0.194 0.000 1.081 222 D CA 0.224 54.198 54.000 -0.043 0.000 0.842 222 D CB -0.141 40.638 40.800 -0.035 0.000 0.934 222 D HN 0.467 nan 8.370 nan 0.000 0.511 223 A N 0.440 123.125 122.820 -0.225 0.000 1.563 223 A HA 0.041 4.362 4.320 0.002 0.000 0.268 223 A C -2.765 174.721 177.584 -0.163 0.000 1.078 223 A CA -0.266 51.565 52.037 -0.343 0.000 0.560 223 A CB -1.446 17.049 19.000 -0.842 0.000 1.588 223 A HN 0.322 nan 8.150 nan 0.000 0.222 224 P HA 0.776 nan 4.420 nan 0.000 0.307 224 P C -2.750 174.551 177.300 0.001 0.000 1.385 224 P CA -1.540 61.558 63.100 -0.003 0.000 1.108 224 P CB 1.291 32.979 31.700 -0.021 0.000 1.505 225 P HA 0.523 nan 4.420 nan 0.000 0.276 225 P C -1.085 176.266 177.300 0.086 0.000 1.252 225 P CA -0.367 62.754 63.100 0.034 0.000 0.802 225 P CB 0.626 32.330 31.700 0.006 0.000 1.035 226 A N 1.120 123.985 122.820 0.075 0.000 2.346 226 A HA 0.703 5.024 4.320 0.002 0.000 0.313 226 A C -0.614 176.946 177.584 -0.039 0.000 1.140 226 A CA -0.681 51.383 52.037 0.045 0.000 0.826 226 A CB 0.744 19.830 19.000 0.143 0.000 1.332 226 A HN 0.383 nan 8.150 nan 0.000 0.457 227 I N 0.594 120.987 120.570 -0.294 0.000 2.353 227 I HA 0.439 4.610 4.170 0.002 0.000 0.293 227 I C -1.120 174.991 176.117 -0.011 0.000 0.992 227 I CA -0.292 60.840 61.300 -0.279 0.000 1.268 227 I CB 0.370 37.860 38.000 -0.850 0.000 1.387 227 I HN 0.386 nan 8.210 nan 0.000 0.478 228 F N 2.808 122.720 119.950 -0.063 0.000 2.520 228 F HA 0.378 4.906 4.527 0.002 0.000 0.322 228 F C 0.796 176.622 175.800 0.042 0.000 1.103 228 F CA -0.670 57.334 58.000 0.007 0.000 0.926 228 F CB 1.771 40.773 39.000 0.003 0.000 1.154 228 F HN 0.313 nan 8.300 nan 0.000 0.453 229 T N 2.435 117.104 114.554 0.193 0.000 2.926 229 T HA 0.120 4.471 4.350 0.002 0.000 0.307 229 T C 0.346 175.163 174.700 0.194 0.000 1.059 229 T CA -0.367 61.828 62.100 0.158 0.000 1.122 229 T CB 0.372 69.254 68.868 0.023 0.000 0.972 229 T HN 0.456 nan 8.240 nan 0.000 0.545 230 R N 3.003 123.634 120.500 0.219 0.000 2.408 230 R HA 0.269 4.611 4.340 0.002 0.000 0.308 230 R C 1.024 177.455 176.300 0.219 0.000 1.210 230 R CA -0.281 55.897 56.100 0.130 0.000 1.115 230 R CB -0.253 30.027 30.300 -0.033 0.000 1.127 230 R HN 0.535 nan 8.270 nan 0.000 0.523 231 V N 2.506 122.526 119.914 0.176 0.000 2.317 231 V HA -0.347 3.775 4.120 0.002 0.000 0.251 231 V C 2.348 178.554 176.094 0.186 0.000 1.065 231 V CA 2.322 64.746 62.300 0.206 0.000 1.049 231 V CB -0.580 31.327 31.823 0.139 0.000 0.651 231 V HN 0.874 nan 8.190 nan 0.000 0.450 232 S N -0.053 115.687 115.700 0.067 0.000 2.378 232 S HA -0.357 4.114 4.470 0.002 0.000 0.229 232 S C 2.056 176.697 174.600 0.068 0.000 1.052 232 S CA 2.809 61.032 58.200 0.038 0.000 1.084 232 S CB -0.688 62.487 63.200 -0.042 0.000 0.950 232 S HN 0.720 nan 8.310 nan 0.000 0.440 233 T N 0.112 114.683 114.554 0.028 0.000 2.737 233 T HA -0.135 4.216 4.350 0.002 0.000 0.269 233 T C 1.171 175.807 174.700 -0.107 0.000 1.040 233 T CA 1.943 63.991 62.100 -0.087 0.000 1.142 233 T CB -0.498 68.228 68.868 -0.237 0.000 0.861 233 T HN 0.698 nan 8.240 nan 0.000 0.456 234 Y N 0.010 120.414 120.300 0.173 0.000 2.457 234 Y HA 0.317 4.869 4.550 0.002 0.000 0.263 234 Y C 2.123 178.186 175.900 0.272 0.000 1.164 234 Y CA -0.578 57.669 58.100 0.246 0.000 1.274 234 Y CB -0.266 38.323 38.460 0.214 0.000 1.097 234 Y HN -0.041 nan 8.280 nan 0.000 0.523 235 V N 1.752 121.831 119.914 0.275 0.000 2.324 235 V HA -0.261 3.860 4.120 0.002 0.000 0.250 235 V C -0.371 175.819 176.094 0.160 0.000 1.060 235 V CA 2.088 64.501 62.300 0.188 0.000 1.042 235 V CB -1.420 30.466 31.823 0.107 0.000 0.650 235 V HN 0.296 nan 8.190 nan 0.000 0.450 236 P HA -0.194 nan 4.420 nan 0.000 0.216 236 P C 1.361 178.759 177.300 0.165 0.000 1.150 236 P CA 1.606 64.781 63.100 0.126 0.000 0.837 236 P CB -0.164 31.602 31.700 0.109 0.000 0.786 237 W N 0.722 122.066 121.300 0.073 0.000 2.355 237 W HA -0.147 4.514 4.660 0.002 0.000 0.309 237 W C 2.099 178.625 176.519 0.012 0.000 1.206 237 W CA 1.370 58.752 57.345 0.062 0.000 1.284 237 W CB -0.890 28.681 29.460 0.185 0.000 1.145 237 W HN -0.223 nan 8.180 nan 0.000 0.502 238 I N 0.729 121.391 120.570 0.152 0.000 2.179 238 I HA -0.384 3.788 4.170 0.002 0.000 0.242 238 I C 2.009 177.960 176.117 -0.277 0.000 1.088 238 I CA 2.166 63.394 61.300 -0.121 0.000 1.357 238 I CB -0.895 37.148 38.000 0.073 0.000 1.051 238 I HN 0.091 nan 8.210 nan 0.000 0.409 239 N N 0.719 119.333 118.700 -0.145 0.000 2.120 239 N HA -0.148 4.593 4.740 0.002 0.000 0.188 239 N C 1.975 177.359 175.510 -0.210 0.000 1.024 239 N CA 1.159 54.112 53.050 -0.162 0.000 0.852 239 N CB -0.223 38.217 38.487 -0.078 0.000 1.003 239 N HN 0.336 nan 8.380 nan 0.000 0.424 240 A N 0.705 123.404 122.820 -0.202 0.000 1.902 240 A HA -0.099 4.222 4.320 0.002 0.000 0.217 240 A C 2.334 179.729 177.584 -0.314 0.000 1.181 240 A CA 1.261 53.171 52.037 -0.212 0.000 0.623 240 A CB -0.658 18.245 19.000 -0.162 0.000 0.818 240 A HN 0.120 nan 8.150 nan 0.000 0.443 241 V N -0.636 118.981 119.914 -0.495 0.000 2.591 241 V HA -0.171 3.950 4.120 0.002 0.000 0.249 241 V C 2.540 178.344 176.094 -0.483 0.000 1.053 241 V CA 1.647 63.633 62.300 -0.522 0.000 1.068 241 V CB -0.305 31.022 31.823 -0.828 0.000 0.689 241 V HN 0.632 nan 8.190 nan 0.000 0.462 242 I N -0.508 119.710 120.570 -0.587 0.000 2.584 242 I HA 0.074 4.246 4.170 0.002 0.000 0.255 242 I C 1.046 176.939 176.117 -0.373 0.000 1.145 242 I CA 0.954 61.788 61.300 -0.778 0.000 1.462 242 I CB -0.814 36.695 38.000 -0.818 0.000 1.102 242 I HN 0.643 nan 8.210 nan 0.000 0.433 243 N N 0.000 118.543 118.700 -0.262 0.000 1.763 243 N HA 0.000 4.741 4.740 0.002 0.000 0.220 243 N CA 0.000 52.962 53.050 -0.146 0.000 0.885 243 N CB 0.000 38.419 38.487 -0.114 0.000 1.341 243 N HN 0.000 nan 8.380 nan 0.000 0.667