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 1g7k_1_C DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFXRFK VRXEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VXNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV XQKKTXGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYXAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.533 175.510 0.039 0.000 1.280 6 N CA 0.000 53.088 53.050 0.063 0.000 0.885 6 N CB 0.000 38.536 38.487 0.082 0.000 1.341 7 V N 2.408 122.337 119.914 0.025 0.000 0.537 7 V HA -0.280 3.840 4.120 0.000 0.000 0.092 7 V C 0.030 176.110 176.094 -0.023 0.000 2.134 7 V CA 0.831 63.143 62.300 0.020 0.000 3.525 7 V CB -0.764 31.098 31.823 0.066 0.000 0.817 7 V HN 0.658 nan 8.190 nan 0.000 0.852 8 I N 2.504 123.099 120.570 0.041 0.000 2.307 8 I HA 0.292 4.462 4.170 0.000 0.000 0.287 8 I C 0.404 176.618 176.117 0.162 0.000 1.054 8 I CA -0.002 61.314 61.300 0.026 0.000 1.218 8 I CB 1.032 39.062 38.000 0.051 0.000 1.398 8 I HN 0.295 nan 8.210 nan 0.000 0.475 9 K N 4.769 125.209 120.400 0.068 0.000 2.102 9 K HA 0.232 4.552 4.320 0.000 0.000 0.244 9 K C 0.759 177.508 176.600 0.247 0.000 1.021 9 K CA -0.628 55.735 56.287 0.126 0.000 0.913 9 K CB 1.144 33.682 32.500 0.065 0.000 1.062 9 K HN 0.465 nan 8.250 nan 0.000 0.485 10 E N 0.113 120.438 120.200 0.208 0.000 2.209 10 E HA -0.159 4.191 4.350 0.000 0.000 0.196 10 E C 0.092 176.888 176.600 0.327 0.000 0.993 10 E CA 1.312 57.872 56.400 0.266 0.000 0.819 10 E CB 0.093 29.881 29.700 0.148 0.000 0.745 10 E HN 0.303 nan 8.360 nan 0.000 0.477 14 F N -1.008 118.947 119.950 0.007 0.000 2.631 14 F HA 0.692 5.219 4.527 0.000 0.000 0.308 14 F C -1.601 174.163 175.800 -0.060 0.000 1.097 14 F CA -1.103 56.870 58.000 -0.045 0.000 0.952 14 F CB 1.542 40.471 39.000 -0.118 0.000 1.307 14 F HN 0.000 nan 8.300 nan 0.000 0.450 15 K N 2.440 122.958 120.400 0.196 0.000 2.270 15 K HA 0.756 5.076 4.320 0.000 0.000 0.255 15 K C -1.572 175.206 176.600 0.297 0.000 0.936 15 K CA -0.932 55.454 56.287 0.164 0.000 0.809 15 K CB 2.646 35.203 32.500 0.094 0.000 1.131 15 K HN 0.737 nan 8.250 nan 0.000 0.427 16 V N 2.806 122.927 119.914 0.345 0.000 2.925 16 V HA 0.627 4.747 4.120 0.000 0.000 0.311 16 V C -1.229 175.057 176.094 0.320 0.000 1.104 16 V CA -0.639 61.922 62.300 0.435 0.000 0.954 16 V CB 2.327 34.567 31.823 0.695 0.000 1.022 16 V HN 0.815 nan 8.190 nan 0.000 0.427 20 G N 0.949 109.322 108.800 -0.712 0.000 2.733 20 G HA2 0.810 4.770 3.960 0.000 0.000 0.288 20 G HA3 0.810 4.770 3.960 0.000 0.000 0.288 20 G C -0.964 173.439 174.900 -0.828 0.000 1.373 20 G CA -0.487 44.141 45.100 -0.788 0.000 0.895 20 G HN 0.187 nan 8.290 nan 0.000 0.479 21 T N -0.335 114.114 114.554 -0.175 0.000 3.032 21 T HA 0.534 4.884 4.350 0.000 0.000 0.312 21 T C -1.167 173.710 174.700 0.295 0.000 1.078 21 T CA -0.317 61.829 62.100 0.077 0.000 1.028 21 T CB 1.862 70.744 68.868 0.023 0.000 1.091 21 T HN 0.468 nan 8.240 nan 0.000 0.457 22 V N 3.911 124.025 119.914 0.334 0.000 2.483 22 V HA 0.400 4.520 4.120 0.000 0.000 0.297 22 V C 0.014 176.192 176.094 0.141 0.000 1.027 22 V CA -0.976 61.393 62.300 0.114 0.000 0.855 22 V CB 1.460 32.974 31.823 -0.515 0.000 0.995 22 V HN 0.993 nan 8.190 nan 0.000 0.424 23 N N 4.035 122.830 118.700 0.158 0.000 2.710 23 N HA -0.222 4.518 4.740 0.000 0.000 0.249 23 N C 1.196 176.794 175.510 0.146 0.000 1.059 23 N CA 1.898 55.036 53.050 0.146 0.000 0.720 23 N CB -0.981 37.593 38.487 0.145 0.000 0.983 23 N HN 1.509 nan 8.380 nan 0.000 0.544 24 G N -1.562 107.322 108.800 0.140 0.000 2.205 24 G HA2 -0.363 3.597 3.960 0.000 0.000 0.261 24 G HA3 -0.363 3.597 3.960 0.000 0.000 0.261 24 G C -0.189 174.815 174.900 0.173 0.000 0.980 24 G CA 0.503 45.678 45.100 0.126 0.000 0.632 24 G HN 0.791 nan 8.290 nan 0.000 0.533 25 H N 1.458 120.631 119.070 0.171 0.000 2.705 25 H HA 0.518 5.074 4.556 0.000 0.000 0.291 25 H C -0.050 175.475 175.328 0.328 0.000 1.085 25 H CA -0.078 56.116 56.048 0.244 0.000 1.357 25 H CB 0.630 30.576 29.762 0.306 0.000 1.419 25 H HN 0.473 nan 8.280 nan 0.000 0.462 26 E N 4.650 124.763 120.200 -0.145 0.000 2.313 26 E HA 0.288 4.638 4.350 0.000 0.000 0.276 26 E C -0.913 175.701 176.600 0.022 0.000 1.031 26 E CA -0.268 56.080 56.400 -0.086 0.000 0.857 26 E CB 0.604 30.241 29.700 -0.106 0.000 1.040 26 E HN 0.486 nan 8.360 nan 0.000 0.408 27 F N -0.026 119.957 119.950 0.054 0.000 2.713 27 F HA 0.571 5.098 4.527 0.000 0.000 0.311 27 F C -1.205 174.662 175.800 0.112 0.000 1.141 27 F CA -1.030 57.039 58.000 0.115 0.000 0.939 27 F CB 1.316 40.465 39.000 0.248 0.000 1.325 27 F HN 0.240 nan 8.300 nan 0.000 0.453 28 E N 2.029 122.412 120.200 0.305 0.000 2.314 28 E HA 0.728 5.078 4.350 0.000 0.000 0.272 28 E C -1.485 175.304 176.600 0.316 0.000 0.884 28 E CA -0.803 55.723 56.400 0.211 0.000 0.753 28 E CB 3.339 33.109 29.700 0.116 0.000 1.213 28 E HN 0.624 nan 8.360 nan 0.000 0.432 29 I N 1.614 122.368 120.570 0.307 0.000 2.686 29 I HA 0.342 4.512 4.170 0.000 0.000 0.295 29 I C -0.660 175.600 176.117 0.237 0.000 1.114 29 I CA -0.626 60.859 61.300 0.308 0.000 1.038 29 I CB 2.312 40.576 38.000 0.439 0.000 1.238 29 I HN 0.411 nan 8.210 nan 0.000 0.420 30 E N 2.765 123.065 120.200 0.168 0.000 2.288 30 E HA 0.775 5.125 4.350 0.000 0.000 0.268 30 E C -0.681 175.968 176.600 0.081 0.000 0.885 30 E CA -0.799 55.681 56.400 0.133 0.000 0.767 30 E CB 3.156 32.917 29.700 0.103 0.000 1.220 30 E HN 0.808 nan 8.360 nan 0.000 0.427 31 G N 1.109 109.962 108.800 0.088 0.000 2.608 31 G HA2 0.502 4.463 3.960 0.000 0.000 0.291 31 G HA3 0.502 4.463 3.960 0.000 0.000 0.291 31 G C -1.675 173.240 174.900 0.025 0.000 1.425 31 G CA -0.750 44.368 45.100 0.031 0.000 0.787 31 G HN 0.545 nan 8.290 nan 0.000 0.484 32 E N -1.231 118.921 120.200 -0.079 0.000 2.340 32 E HA 0.764 5.114 4.350 0.000 0.000 0.273 32 E C -0.205 176.113 176.600 -0.470 0.000 0.891 32 E CA -0.959 55.306 56.400 -0.224 0.000 0.757 32 E CB 2.234 31.847 29.700 -0.144 0.000 1.231 32 E HN 1.085 nan 8.360 nan 0.000 0.439 33 G N 0.979 109.154 108.800 -1.042 0.000 2.727 33 G HA2 0.663 4.623 3.960 0.000 0.000 0.289 33 G HA3 0.663 4.623 3.960 0.000 0.000 0.289 33 G C -1.455 172.924 174.900 -0.868 0.000 1.418 33 G CA -0.618 43.764 45.100 -1.196 0.000 0.818 33 G HN 0.827 nan 8.290 nan 0.000 0.486 34 E N -2.010 117.923 120.200 -0.444 0.000 2.429 34 E HA 0.713 5.063 4.350 0.000 0.000 0.280 34 E C -0.391 176.151 176.600 -0.096 0.000 1.068 34 E CA -0.753 55.523 56.400 -0.208 0.000 0.837 34 E CB 1.635 31.301 29.700 -0.058 0.000 1.357 34 E HN 1.701 nan 8.360 nan 0.000 0.455 35 G N 0.187 108.962 108.800 -0.041 0.000 2.320 35 G HA2 0.350 4.310 3.960 0.000 0.000 0.296 35 G HA3 0.350 4.310 3.960 0.000 0.000 0.296 35 G C -1.649 173.453 174.900 0.338 0.000 1.306 35 G CA -1.074 44.128 45.100 0.170 0.000 0.836 35 G HN 0.368 nan 8.290 nan 0.000 0.517 36 R N 0.941 121.630 120.500 0.316 0.000 2.312 36 R HA 0.310 4.651 4.340 0.000 0.000 0.310 36 R C -2.271 174.113 176.300 0.139 0.000 1.064 36 R CA -1.622 54.602 56.100 0.207 0.000 0.983 36 R CB 2.254 32.608 30.300 0.089 0.000 1.139 36 R HN 0.208 nan 8.270 nan 0.000 0.536 37 P HA -0.156 nan 4.420 nan 0.000 0.218 37 P C 0.426 177.555 177.300 -0.284 0.000 1.146 37 P CA 1.414 64.372 63.100 -0.236 0.000 0.813 37 P CB 0.056 31.394 31.700 -0.602 0.000 0.778 38 Y N -0.941 119.357 120.300 -0.004 0.000 2.466 38 Y HA 0.133 4.683 4.550 0.000 0.000 0.272 38 Y C 1.903 177.796 175.900 -0.013 0.000 1.169 38 Y CA 0.383 58.485 58.100 0.003 0.000 1.285 38 Y CB -0.295 38.173 38.460 0.013 0.000 1.078 38 Y HN 0.047 nan 8.280 nan 0.000 0.523 39 E N -0.833 119.390 120.200 0.039 0.000 2.489 39 E HA 0.212 4.562 4.350 0.000 0.000 0.204 39 E C 1.269 177.797 176.600 -0.122 0.000 1.006 39 E CA 0.377 56.740 56.400 -0.061 0.000 0.936 39 E CB 0.614 30.236 29.700 -0.131 0.000 1.002 39 E HN 0.365 nan 8.360 nan 0.000 0.488 40 G N 2.563 111.303 108.800 -0.099 0.000 2.182 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 40 G C -0.385 174.517 174.900 0.004 0.000 1.042 40 G CA 0.782 45.862 45.100 -0.033 0.000 0.775 40 G HN 0.503 nan 8.290 nan 0.000 0.501 41 H N -1.474 117.649 119.070 0.088 0.000 2.930 41 H HA 0.799 5.356 4.556 0.000 0.000 0.371 41 H C -0.470 174.817 175.328 -0.068 0.000 1.169 41 H CA -0.955 55.076 56.048 -0.028 0.000 1.157 41 H CB 1.453 31.252 29.762 0.062 0.000 1.789 41 H HN 0.417 nan 8.280 nan 0.000 0.547 42 N N 0.897 119.546 118.700 -0.087 0.000 2.745 42 N HA 0.404 5.144 4.740 0.000 0.000 0.256 42 N C -1.451 173.990 175.510 -0.115 0.000 1.268 42 N CA -0.369 52.590 53.050 -0.153 0.000 0.887 42 N CB 2.626 40.779 38.487 -0.557 0.000 1.575 42 N HN 0.916 nan 8.380 nan 0.000 0.496 43 T N -2.668 111.894 114.554 0.013 0.000 2.916 43 T HA 0.795 5.145 4.350 0.000 0.000 0.292 43 T C -0.812 173.922 174.700 0.058 0.000 1.064 43 T CA -0.794 61.358 62.100 0.086 0.000 1.011 43 T CB 1.690 70.648 68.868 0.149 0.000 1.152 43 T HN 0.733 nan 8.240 nan 0.000 0.510 44 V N 0.096 120.062 119.914 0.087 0.000 3.098 44 V HA 0.716 4.836 4.120 0.000 0.000 0.294 44 V C -1.844 174.267 176.094 0.028 0.000 1.351 44 V CA -0.876 61.446 62.300 0.037 0.000 0.999 44 V CB 2.156 34.140 31.823 0.269 0.000 1.104 44 V HN 1.273 nan 8.190 nan 0.000 0.438 45 K N 5.998 126.373 120.400 -0.042 0.000 2.292 45 K HA 0.706 5.026 4.320 0.000 0.000 0.257 45 K C -1.874 174.684 176.600 -0.070 0.000 0.940 45 K CA -0.721 55.535 56.287 -0.051 0.000 0.811 45 K CB 1.569 34.033 32.500 -0.060 0.000 1.120 45 K HN 0.574 nan 8.250 nan 0.000 0.428 46 L N 2.946 124.117 121.223 -0.087 0.000 2.333 46 L HA 0.560 4.901 4.340 0.000 0.000 0.269 46 L C -0.789 176.052 176.870 -0.048 0.000 1.010 46 L CA -0.819 53.971 54.840 -0.083 0.000 0.818 46 L CB 1.457 43.493 42.059 -0.038 0.000 1.306 46 L HN 0.677 nan 8.230 nan 0.000 0.430 47 K N 0.502 120.914 120.400 0.021 0.000 2.535 47 K HA 0.485 4.805 4.320 0.000 0.000 0.250 47 K C -1.111 175.561 176.600 0.120 0.000 0.948 47 K CA -0.408 55.903 56.287 0.039 0.000 0.796 47 K CB 2.352 34.864 32.500 0.020 0.000 1.216 47 K HN 0.225 nan 8.250 nan 0.000 0.432 48 V N 3.605 123.604 119.914 0.142 0.000 2.415 48 V HA 0.030 4.150 4.120 0.000 0.000 0.267 48 V C 1.171 177.355 176.094 0.150 0.000 1.042 48 V CA 0.306 62.726 62.300 0.199 0.000 1.000 48 V CB 0.490 32.428 31.823 0.191 0.000 1.015 48 V HN 1.030 nan 8.190 nan 0.000 0.478 49 T N 1.488 116.139 114.554 0.162 0.000 3.065 49 T HA 0.258 4.609 4.350 0.000 0.000 0.252 49 T C 0.493 175.265 174.700 0.119 0.000 1.099 49 T CA 0.149 62.321 62.100 0.120 0.000 1.063 49 T CB 0.265 69.197 68.868 0.106 0.000 0.948 49 T HN 0.513 nan 8.240 nan 0.000 0.506 50 K N -0.297 120.199 120.400 0.160 0.000 2.542 50 K HA 0.504 4.824 4.320 0.000 0.000 0.259 50 K C 0.161 176.891 176.600 0.217 0.000 0.932 50 K CA -0.387 55.989 56.287 0.147 0.000 0.820 50 K CB 1.982 34.547 32.500 0.107 0.000 1.345 50 K HN 0.102 nan 8.250 nan 0.000 0.432 51 G N 0.963 109.873 108.800 0.183 0.000 2.143 51 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 51 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 51 G C 0.265 175.364 174.900 0.333 0.000 0.981 51 G CA 0.021 45.279 45.100 0.264 0.000 0.665 51 G HN 0.808 nan 8.290 nan 0.000 0.528 52 G N 0.039 108.955 108.800 0.193 0.000 2.451 52 G HA2 0.733 4.693 3.960 0.000 0.000 0.303 52 G HA3 0.733 4.693 3.960 0.000 0.000 0.303 52 G C -1.448 173.499 174.900 0.078 0.000 1.166 52 G CA -0.611 44.556 45.100 0.111 0.000 0.884 52 G HN 0.284 nan 8.290 nan 0.000 0.514 53 P HA 0.300 nan 4.420 nan 0.000 0.277 53 P C -0.047 177.178 177.300 -0.125 0.000 1.240 53 P CA -0.551 62.534 63.100 -0.025 0.000 0.798 53 P CB 1.062 32.742 31.700 -0.034 0.000 0.979 54 L N 3.202 124.266 121.223 -0.266 0.000 2.456 54 L HA 0.132 4.472 4.340 0.000 0.000 0.272 54 L C -1.300 175.188 176.870 -0.636 0.000 1.189 54 L CA -1.336 53.117 54.840 -0.645 0.000 0.846 54 L CB -0.048 41.318 42.059 -1.154 0.000 1.111 54 L HN 0.312 nan 8.230 nan 0.000 0.475 55 P HA 0.114 nan 4.420 nan 0.000 0.256 55 P C -0.823 176.358 177.300 -0.197 0.000 1.384 55 P CA 0.253 63.149 63.100 -0.341 0.000 0.879 55 P CB -0.173 31.373 31.700 -0.256 0.000 1.403 56 F N -2.903 116.877 119.950 -0.284 0.000 2.685 56 F HA 0.794 5.322 4.527 0.000 0.000 0.315 56 F C -0.699 174.933 175.800 -0.280 0.000 1.126 56 F CA -2.513 55.313 58.000 -0.290 0.000 0.950 56 F CB 0.361 39.155 39.000 -0.343 0.000 1.360 56 F HN -0.242 nan 8.300 nan 0.000 0.469 57 A N 2.565 125.363 122.820 -0.036 0.000 2.548 57 A HA 0.007 4.327 4.320 0.000 0.000 0.247 57 A C 0.814 178.387 177.584 -0.018 0.000 1.067 57 A CA -0.047 51.926 52.037 -0.108 0.000 0.757 57 A CB -0.427 18.507 19.000 -0.110 0.000 0.996 57 A HN 1.056 nan 8.150 nan 0.000 0.504 58 W N 2.849 123.973 121.300 -0.293 0.000 2.342 58 W HA -0.190 4.470 4.660 0.000 0.000 0.297 58 W C 0.549 177.119 176.519 0.085 0.000 1.213 58 W CA 2.083 59.350 57.345 -0.129 0.000 1.251 58 W CB -0.143 29.241 29.460 -0.127 0.000 1.136 58 W HN 0.863 nan 8.180 nan 0.000 0.526 59 D N 1.172 121.663 120.400 0.150 0.000 2.203 59 D HA -0.269 4.371 4.640 0.000 0.000 0.199 59 D C 1.960 178.457 176.300 0.329 0.000 0.997 59 D CA 2.361 56.453 54.000 0.154 0.000 0.863 59 D CB -0.769 39.915 40.800 -0.193 0.000 0.928 59 D HN 0.515 nan 8.370 nan 0.000 0.458 60 I N -2.245 118.475 120.570 0.250 0.000 2.756 60 I HA -0.120 4.051 4.170 0.000 0.000 0.262 60 I C 1.901 178.225 176.117 0.345 0.000 1.225 60 I CA 0.899 62.481 61.300 0.471 0.000 1.472 60 I CB -0.186 38.034 38.000 0.368 0.000 1.094 60 I HN -0.083 nan 8.210 nan 0.000 0.454 61 L N 0.996 122.202 121.223 -0.030 0.000 2.298 61 L HA 0.014 4.354 4.340 0.000 0.000 0.209 61 L C 2.915 179.672 176.870 -0.188 0.000 1.084 61 L CA 0.913 55.556 54.840 -0.329 0.000 0.816 61 L CB -0.559 41.075 42.059 -0.708 0.000 0.967 61 L HN 0.409 nan 8.230 nan 0.000 0.460 62 S N 1.236 116.998 115.700 0.104 0.000 2.381 62 S HA -0.151 4.319 4.470 0.000 0.000 0.230 62 S C -0.657 174.128 174.600 0.309 0.000 1.052 62 S CA 1.404 59.863 58.200 0.431 0.000 1.068 62 S CB -2.139 61.458 63.200 0.660 0.000 0.918 62 S HN 0.258 nan 8.310 nan 0.000 0.448 63 P HA 0.108 nan 4.420 nan 0.000 0.242 63 P C 0.691 178.012 177.300 0.036 0.000 1.197 63 P CA 0.570 63.714 63.100 0.072 0.000 0.765 63 P CB -0.101 31.605 31.700 0.009 0.000 0.936 64 Q N -1.454 118.315 119.800 -0.051 0.000 2.319 64 Q HA 0.177 4.517 4.340 0.000 0.000 0.202 64 Q C 0.613 176.578 176.000 -0.058 0.000 0.896 64 Q CA 0.174 55.993 55.803 0.027 0.000 0.942 64 Q CB -0.239 28.492 28.738 -0.010 0.000 1.083 64 Q HN 0.325 nan 8.270 nan 0.000 0.510 70 K N 0.664 121.009 120.400 -0.091 0.000 2.574 70 K HA 0.077 4.397 4.320 0.000 0.000 0.193 70 K C 1.665 178.210 176.600 -0.092 0.000 1.035 70 K CA 0.537 56.751 56.287 -0.123 0.000 0.982 70 K CB -0.354 31.965 32.500 -0.301 0.000 0.795 70 K HN 0.466 nan 8.250 nan 0.000 0.491 71 V N 0.277 120.170 119.914 -0.034 0.000 3.141 71 V HA -0.148 3.972 4.120 0.000 0.000 0.265 71 V C 0.787 176.697 176.094 -0.307 0.000 1.126 71 V CA 1.021 63.207 62.300 -0.190 0.000 1.141 71 V CB -0.451 31.167 31.823 -0.342 0.000 0.743 71 V HN 0.207 nan 8.190 nan 0.000 0.492 72 Y N -0.685 119.524 120.300 -0.152 0.000 2.461 72 Y HA 0.319 4.869 4.550 0.000 0.000 0.277 72 Y C 0.966 176.797 175.900 -0.115 0.000 1.182 72 Y CA -0.207 57.820 58.100 -0.123 0.000 1.276 72 Y CB 0.121 38.542 38.460 -0.066 0.000 1.087 72 Y HN 0.019 nan 8.280 nan 0.000 0.519 73 V N 1.879 121.800 119.914 0.011 0.000 2.555 73 V HA -0.024 4.096 4.120 0.000 0.000 0.286 73 V C 0.369 176.449 176.094 -0.023 0.000 1.044 73 V CA -0.831 61.446 62.300 -0.039 0.000 1.026 73 V CB 1.010 32.783 31.823 -0.083 0.000 0.981 73 V HN 0.136 nan 8.190 nan 0.000 0.480 74 K N 4.255 124.604 120.400 -0.085 0.000 2.349 74 K HA 0.239 4.559 4.320 0.000 0.000 0.288 74 K C -0.745 175.774 176.600 -0.135 0.000 1.058 74 K CA -0.191 56.071 56.287 -0.041 0.000 0.953 74 K CB 0.139 32.628 32.500 -0.019 0.000 0.997 74 K HN 0.780 nan 8.250 nan 0.000 0.477 75 H N 3.719 122.773 119.070 -0.027 0.000 2.495 75 H HA 0.342 4.899 4.556 0.000 0.000 0.348 75 H C -2.123 173.186 175.328 -0.031 0.000 1.113 75 H CA -1.698 54.321 56.048 -0.047 0.000 1.195 75 H CB 1.309 31.015 29.762 -0.095 0.000 1.521 75 H HN 0.591 nan 8.280 nan 0.000 0.509 76 P HA 0.092 nan 4.420 nan 0.000 0.272 76 P C 0.347 177.669 177.300 0.037 0.000 1.230 76 P CA -0.348 62.770 63.100 0.028 0.000 0.788 76 P CB 0.862 32.556 31.700 -0.010 0.000 0.949 77 A N 2.033 124.879 122.820 0.043 0.000 2.024 77 A HA -0.187 4.133 4.320 0.000 0.000 0.220 77 A C 1.400 178.997 177.584 0.022 0.000 1.164 77 A CA 1.871 53.930 52.037 0.037 0.000 0.643 77 A CB -1.106 17.917 19.000 0.039 0.000 0.806 77 A HN 0.677 nan 8.150 nan 0.000 0.451 78 D N -0.831 119.589 120.400 0.033 0.000 2.336 78 D HA 0.100 4.740 4.640 0.000 0.000 0.229 78 D C 0.202 176.506 176.300 0.007 0.000 1.061 78 D CA 0.108 54.137 54.000 0.048 0.000 0.875 78 D CB -0.288 40.585 40.800 0.121 0.000 0.904 78 D HN 0.443 nan 8.370 nan 0.000 0.525 79 I N 1.399 121.927 120.570 -0.070 0.000 2.420 79 I HA 0.220 4.390 4.170 0.000 0.000 0.282 79 I C -2.428 173.569 176.117 -0.200 0.000 1.019 79 I CA -2.451 58.734 61.300 -0.191 0.000 1.130 79 I CB 1.994 39.774 38.000 -0.366 0.000 1.262 79 I HN -0.388 nan 8.210 nan 0.000 0.454 80 P HA -0.099 nan 4.420 nan 0.000 0.260 80 P C -0.412 176.696 177.300 -0.321 0.000 1.172 80 P CA 0.173 63.165 63.100 -0.180 0.000 0.760 80 P CB 0.492 32.125 31.700 -0.112 0.000 0.773 81 D N 2.756 122.955 120.400 -0.335 0.000 2.741 81 D HA -0.004 4.636 4.640 0.000 0.000 0.233 81 D C 1.078 177.185 176.300 -0.322 0.000 1.160 81 D CA -0.562 53.097 54.000 -0.568 0.000 1.003 81 D CB -0.501 40.013 40.800 -0.477 0.000 1.064 81 D HN 0.279 nan 8.370 nan 0.000 0.503 82 Y N 2.766 122.828 120.300 -0.396 0.000 2.062 82 Y HA -0.362 4.188 4.550 0.000 0.000 0.273 82 Y C 1.830 177.534 175.900 -0.327 0.000 1.206 82 Y CA 2.120 60.043 58.100 -0.295 0.000 1.125 82 Y CB 0.136 38.432 38.460 -0.273 0.000 0.951 82 Y HN 0.162 nan 8.280 nan 0.000 0.501 83 K N -0.150 119.993 120.400 -0.429 0.000 2.063 83 K HA -0.199 4.121 4.320 0.000 0.000 0.208 83 K C 2.190 178.655 176.600 -0.225 0.000 1.048 83 K CA 1.911 57.821 56.287 -0.629 0.000 0.928 83 K CB -0.203 31.826 32.500 -0.785 0.000 0.713 83 K HN 0.315 nan 8.250 nan 0.000 0.442 84 K N 0.722 121.030 120.400 -0.153 0.000 2.097 84 K HA -0.035 4.285 4.320 0.000 0.000 0.205 84 K C 2.028 178.679 176.600 0.085 0.000 1.050 84 K CA 0.866 57.166 56.287 0.022 0.000 0.938 84 K CB -0.037 32.396 32.500 -0.111 0.000 0.718 84 K HN 0.097 nan 8.250 nan 0.000 0.442 85 L N 1.205 122.389 121.223 -0.064 0.000 2.265 85 L HA -0.151 4.189 4.340 0.000 0.000 0.215 85 L C 2.440 179.257 176.870 -0.088 0.000 1.117 85 L CA 1.043 55.848 54.840 -0.058 0.000 0.782 85 L CB -0.508 41.492 42.059 -0.099 0.000 0.914 85 L HN 0.252 nan 8.230 nan 0.000 0.441 86 S N -0.653 114.925 115.700 -0.204 0.000 2.453 86 S HA -0.053 4.418 4.470 0.000 0.000 0.231 86 S C 0.725 175.160 174.600 -0.276 0.000 1.005 86 S CA -0.013 58.001 58.200 -0.311 0.000 0.949 86 S CB -0.490 62.422 63.200 -0.481 0.000 0.774 86 S HN 0.125 nan 8.310 nan 0.000 0.510 87 F N 2.801 122.773 119.950 0.037 0.000 2.444 87 F HA 0.344 4.871 4.527 0.000 0.000 0.331 87 F C -0.980 174.849 175.800 0.049 0.000 1.167 87 F CA -2.039 56.014 58.000 0.089 0.000 1.262 87 F CB 0.367 39.466 39.000 0.165 0.000 1.196 87 F HN -0.031 nan 8.300 nan 0.000 0.583 88 P HA -0.072 nan 4.420 nan 0.000 0.229 88 P C 0.748 178.166 177.300 0.196 0.000 1.160 88 P CA 1.017 64.303 63.100 0.310 0.000 0.777 88 P CB 0.203 32.004 31.700 0.168 0.000 0.814 89 E N 0.537 120.756 120.200 0.032 0.000 2.049 89 E HA 0.081 4.431 4.350 0.000 0.000 0.198 89 E C 1.529 178.030 176.600 -0.165 0.000 1.007 89 E CA 1.671 58.044 56.400 -0.046 0.000 0.809 89 E CB -1.081 28.579 29.700 -0.067 0.000 0.749 89 E HN 0.359 nan 8.360 nan 0.000 0.450 90 G N -0.761 107.741 108.800 -0.496 0.000 2.500 90 G HA2 0.074 4.034 3.960 0.000 0.000 0.209 90 G HA3 0.074 4.034 3.960 0.000 0.000 0.209 90 G C -0.678 173.997 174.900 -0.374 0.000 1.283 90 G CA -0.521 44.046 45.100 -0.887 0.000 0.960 90 G HN 0.500 nan 8.290 nan 0.000 0.528 91 F N -1.765 117.945 119.950 -0.400 0.000 2.711 91 F HA 0.903 5.430 4.527 0.000 0.000 0.313 91 F C -0.669 175.105 175.800 -0.044 0.000 1.141 91 F CA -1.373 56.509 58.000 -0.196 0.000 0.941 91 F CB 1.279 40.161 39.000 -0.197 0.000 1.349 91 F HN 0.639 nan 8.300 nan 0.000 0.464 92 K N 1.491 121.927 120.400 0.059 0.000 2.281 92 K HA 0.521 4.841 4.320 0.000 0.000 0.242 92 K C -1.708 175.040 176.600 0.248 0.000 0.971 92 K CA -0.792 55.456 56.287 -0.065 0.000 0.834 92 K CB 2.506 34.967 32.500 -0.065 0.000 1.181 92 K HN 0.827 nan 8.250 nan 0.000 0.435 93 W N 1.328 122.624 121.300 -0.007 0.000 3.127 93 W HA 0.448 5.108 4.660 0.000 0.000 0.330 93 W C -1.297 175.163 176.519 -0.098 0.000 1.187 93 W CA -0.701 56.657 57.345 0.023 0.000 1.198 93 W CB 1.008 30.595 29.460 0.211 0.000 1.408 93 W HN 0.720 nan 8.180 nan 0.000 0.529 94 E N 2.449 122.758 120.200 0.181 0.000 2.369 94 E HA 0.828 5.178 4.350 0.000 0.000 0.270 94 E C -1.491 175.178 176.600 0.113 0.000 0.909 94 E CA -1.257 55.156 56.400 0.023 0.000 0.775 94 E CB 3.551 33.201 29.700 -0.083 0.000 1.270 94 E HN 0.567 nan 8.360 nan 0.000 0.445 95 R N 0.970 121.488 120.500 0.029 0.000 2.663 95 R HA 0.513 4.853 4.340 0.000 0.000 0.267 95 R C -1.825 174.397 176.300 -0.130 0.000 1.038 95 R CA -0.571 55.516 56.100 -0.022 0.000 0.886 95 R CB 2.066 32.431 30.300 0.107 0.000 1.249 95 R HN 0.473 nan 8.270 nan 0.000 0.463 99 F N 1.561 121.480 119.950 -0.051 0.000 2.384 99 F HA 0.192 4.719 4.527 0.000 0.000 0.338 99 F C 2.218 177.993 175.800 -0.041 0.000 1.103 99 F CA -0.707 57.254 58.000 -0.065 0.000 1.157 99 F CB 1.053 40.084 39.000 0.052 0.000 1.167 99 F HN 0.487 nan 8.300 nan 0.000 0.529 100 E N 0.177 120.425 120.200 0.081 0.000 2.267 100 E HA -0.240 4.110 4.350 0.000 0.000 0.197 100 E C 0.554 177.266 176.600 0.187 0.000 0.998 100 E CA 1.676 58.144 56.400 0.114 0.000 0.830 100 E CB -0.377 29.378 29.700 0.092 0.000 0.751 100 E HN 0.679 nan 8.360 nan 0.000 0.491 101 D N -0.685 119.899 120.400 0.306 0.000 2.358 101 D HA 0.137 4.777 4.640 0.000 0.000 0.224 101 D C 1.250 177.631 176.300 0.136 0.000 1.123 101 D CA 0.366 54.514 54.000 0.246 0.000 0.833 101 D CB 0.556 41.541 40.800 0.308 0.000 0.946 101 D HN 0.361 nan 8.370 nan 0.000 0.505 102 G N -0.711 108.149 108.800 0.099 0.000 2.232 102 G HA2 -0.169 3.792 3.960 0.000 0.000 0.226 102 G HA3 -0.169 3.792 3.960 0.000 0.000 0.226 102 G C 0.733 175.561 174.900 -0.120 0.000 0.996 102 G CA -0.136 44.964 45.100 -0.001 0.000 0.626 102 G HN 0.769 nan 8.290 nan 0.000 0.509 103 G N -0.388 108.294 108.800 -0.196 0.000 2.414 103 G HA2 0.542 4.502 3.960 0.000 0.000 0.236 103 G HA3 0.542 4.502 3.960 0.000 0.000 0.236 103 G C -0.280 174.395 174.900 -0.375 0.000 1.293 103 G CA 0.760 45.378 45.100 -0.803 0.000 0.869 103 G HN 1.172 nan 8.290 nan 0.000 0.556 104 V N 2.200 121.802 119.914 -0.521 0.000 2.733 104 V HA 0.474 4.594 4.120 0.000 0.000 0.306 104 V C -0.382 175.619 176.094 -0.156 0.000 1.084 104 V CA -0.651 61.551 62.300 -0.164 0.000 0.905 104 V CB 2.005 33.740 31.823 -0.147 0.000 1.010 104 V HN 0.622 nan 8.190 nan 0.000 0.424 105 V N 2.851 122.734 119.914 -0.051 0.000 2.735 105 V HA 0.675 4.796 4.120 0.000 0.000 0.310 105 V C -0.162 175.770 176.094 -0.270 0.000 1.061 105 V CA -0.353 61.823 62.300 -0.206 0.000 0.913 105 V CB 2.462 34.156 31.823 -0.216 0.000 1.005 105 V HN 0.892 nan 8.190 nan 0.000 0.428 106 T N 3.356 117.704 114.554 -0.345 0.000 2.848 106 T HA 0.719 5.069 4.350 0.000 0.000 0.285 106 T C -1.039 173.462 174.700 -0.332 0.000 0.995 106 T CA -0.265 61.671 62.100 -0.274 0.000 0.970 106 T CB 1.462 70.212 68.868 -0.196 0.000 0.976 106 T HN 0.421 nan 8.240 nan 0.000 0.441 107 V N 2.925 122.688 119.914 -0.252 0.000 2.735 107 V HA 0.764 4.885 4.120 0.000 0.000 0.310 107 V C 0.028 175.953 176.094 -0.281 0.000 1.061 107 V CA -0.800 61.358 62.300 -0.236 0.000 0.913 107 V CB 2.098 33.854 31.823 -0.112 0.000 1.005 107 V HN 0.873 nan 8.190 nan 0.000 0.428 108 T N 3.632 117.979 114.554 -0.344 0.000 2.881 108 T HA 0.543 4.893 4.350 0.000 0.000 0.290 108 T C -1.179 173.187 174.700 -0.557 0.000 1.000 108 T CA -0.335 61.524 62.100 -0.400 0.000 0.978 108 T CB 1.481 70.201 68.868 -0.248 0.000 0.997 108 T HN 0.766 nan 8.240 nan 0.000 0.443 109 Q N 2.992 122.326 119.800 -0.777 0.000 2.416 109 Q HA 0.360 4.700 4.340 0.000 0.000 0.281 109 Q C -2.084 173.559 176.000 -0.595 0.000 1.067 109 Q CA -0.611 54.695 55.803 -0.828 0.000 0.809 109 Q CB 2.573 30.314 28.738 -1.662 0.000 1.418 109 Q HN 0.782 nan 8.270 nan 0.000 0.411 110 D N 1.032 121.202 120.400 -0.384 0.000 2.629 110 D HA 0.414 5.054 4.640 0.000 0.000 0.250 110 D C -1.395 174.797 176.300 -0.180 0.000 1.126 110 D CA -0.152 53.691 54.000 -0.261 0.000 0.852 110 D CB 1.719 42.432 40.800 -0.145 0.000 1.335 110 D HN 0.377 nan 8.370 nan 0.000 0.518 111 S N 1.678 117.219 115.700 -0.265 0.000 2.530 111 S HA 0.532 5.002 4.470 0.000 0.000 0.322 111 S C -0.220 174.426 174.600 0.076 0.000 1.085 111 S CA -0.679 57.485 58.200 -0.060 0.000 1.096 111 S CB 1.376 64.338 63.200 -0.397 0.000 0.988 111 S HN 0.557 nan 8.310 nan 0.000 0.466 112 S N 2.599 118.473 115.700 0.290 0.000 2.740 112 S HA 0.853 5.323 4.470 0.000 0.000 0.300 112 S C -1.301 173.592 174.600 0.488 0.000 1.147 112 S CA -0.901 57.492 58.200 0.321 0.000 0.871 112 S CB 1.169 64.463 63.200 0.157 0.000 1.173 112 S HN 0.442 nan 8.310 nan 0.000 0.510 113 L N 1.050 122.503 121.223 0.384 0.000 2.381 113 L HA 0.617 4.957 4.340 0.000 0.000 0.274 113 L C -0.901 176.041 176.870 0.120 0.000 0.988 113 L CA -0.156 54.840 54.840 0.261 0.000 0.824 113 L CB 1.746 43.990 42.059 0.308 0.000 1.263 113 L HN 0.951 nan 8.230 nan 0.000 0.410 114 Q N 4.012 123.844 119.800 0.052 0.000 2.320 114 Q HA 0.329 4.669 4.340 0.000 0.000 0.268 114 Q C -1.071 174.926 176.000 -0.006 0.000 1.023 114 Q CA -0.473 55.349 55.803 0.031 0.000 0.744 114 Q CB 1.094 29.857 28.738 0.042 0.000 1.246 114 Q HN 0.718 nan 8.270 nan 0.000 0.462 115 D N 3.798 124.194 120.400 -0.007 0.000 2.697 115 D HA -0.218 4.423 4.640 0.000 0.000 0.235 115 D C 0.681 176.950 176.300 -0.051 0.000 1.167 115 D CA 1.694 55.683 54.000 -0.019 0.000 0.656 115 D CB -1.124 39.672 40.800 -0.007 0.000 1.025 115 D HN 1.129 nan 8.370 nan 0.000 0.419 116 G N -1.022 107.725 108.800 -0.089 0.000 2.189 116 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 116 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 116 G C 0.495 175.245 174.900 -0.251 0.000 0.975 116 G CA 0.527 45.529 45.100 -0.162 0.000 0.644 116 G HN 0.870 nan 8.290 nan 0.000 0.537 117 C N 0.376 119.557 119.300 -0.198 0.000 2.417 117 C HA 0.798 5.259 4.460 0.000 0.000 0.324 117 C C 0.606 175.500 174.990 -0.160 0.000 1.240 117 C CA -1.547 57.355 59.018 -0.193 0.000 1.632 117 C CB -0.010 27.689 27.740 -0.069 0.000 2.241 117 C HN 0.295 nan 8.230 nan 0.000 0.499 118 F N 5.519 125.427 119.950 -0.069 0.000 2.429 118 F HA 0.510 5.037 4.527 0.000 0.000 0.348 118 F C 0.723 176.427 175.800 -0.161 0.000 1.109 118 F CA -0.395 57.527 58.000 -0.130 0.000 1.232 118 F CB 0.660 39.508 39.000 -0.253 0.000 1.157 118 F HN 0.266 nan 8.300 nan 0.000 0.564 119 I N 4.098 124.751 120.570 0.139 0.000 2.418 119 I HA 0.227 4.397 4.170 0.000 0.000 0.287 119 I C -1.027 175.223 176.117 0.223 0.000 1.008 119 I CA -0.960 60.406 61.300 0.109 0.000 1.104 119 I CB 1.044 39.123 38.000 0.132 0.000 1.264 119 I HN 0.385 nan 8.210 nan 0.000 0.438 120 Y N 4.989 125.396 120.300 0.179 0.000 2.341 120 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 120 Y C 0.361 176.314 175.900 0.088 0.000 0.965 120 Y CA -1.327 56.835 58.100 0.103 0.000 1.108 120 Y CB 1.561 40.102 38.460 0.135 0.000 1.180 120 Y HN 0.326 nan 8.280 nan 0.000 0.458 121 K N 3.627 124.124 120.400 0.162 0.000 2.413 121 K HA 0.676 4.997 4.320 0.000 0.000 0.257 121 K C -1.541 175.040 176.600 -0.031 0.000 0.946 121 K CA -0.523 55.808 56.287 0.073 0.000 0.823 121 K CB 1.577 34.095 32.500 0.029 0.000 1.109 121 K HN 0.503 nan 8.250 nan 0.000 0.427 122 V N 3.676 123.591 119.914 0.002 0.000 2.769 122 V HA 0.534 4.654 4.120 0.000 0.000 0.312 122 V C -0.324 175.737 176.094 -0.054 0.000 1.061 122 V CA -0.990 61.260 62.300 -0.085 0.000 0.931 122 V CB 2.090 33.902 31.823 -0.018 0.000 1.010 122 V HN 0.568 nan 8.190 nan 0.000 0.433 123 K N 3.236 123.576 120.400 -0.100 0.000 2.397 123 K HA 0.634 4.955 4.320 0.000 0.000 0.253 123 K C -1.666 174.939 176.600 0.008 0.000 0.932 123 K CA -0.449 55.805 56.287 -0.054 0.000 0.795 123 K CB 2.814 35.262 32.500 -0.088 0.000 1.159 123 K HN 0.633 nan 8.250 nan 0.000 0.424 124 F N 3.857 123.722 119.950 -0.143 0.000 2.561 124 F HA 0.533 5.061 4.527 0.000 0.000 0.313 124 F C -1.361 174.387 175.800 -0.087 0.000 1.126 124 F CA -0.815 57.125 58.000 -0.101 0.000 0.918 124 F CB 1.121 40.094 39.000 -0.046 0.000 1.199 124 F HN 0.365 nan 8.300 nan 0.000 0.444 125 I N 5.488 125.899 120.570 -0.264 0.000 2.468 125 I HA 0.456 4.626 4.170 0.000 0.000 0.284 125 I C -0.207 175.765 176.117 -0.242 0.000 1.038 125 I CA -0.728 60.491 61.300 -0.135 0.000 1.083 125 I CB 1.850 39.785 38.000 -0.109 0.000 1.223 125 I HN 0.764 nan 8.210 nan 0.000 0.443 126 G N 5.940 114.728 108.800 -0.020 0.000 2.417 126 G HA2 0.686 4.646 3.960 0.000 0.000 0.320 126 G HA3 0.686 4.646 3.960 0.000 0.000 0.320 126 G C -0.717 174.262 174.900 0.132 0.000 1.204 126 G CA -0.483 44.678 45.100 0.100 0.000 0.923 126 G HN 0.479 nan 8.290 nan 0.000 0.466 127 V N 0.382 120.259 119.914 -0.062 0.000 3.160 127 V HA 0.774 4.894 4.120 0.000 0.000 0.310 127 V C 0.469 176.361 176.094 -0.336 0.000 1.181 127 V CA -1.051 61.187 62.300 -0.103 0.000 1.047 127 V CB 1.767 33.535 31.823 -0.090 0.000 1.068 127 V HN 0.804 nan 8.190 nan 0.000 0.441 128 N N -0.462 118.123 118.700 -0.192 0.000 2.776 128 N HA -0.194 4.546 4.740 0.000 0.000 0.250 128 N C -0.841 174.494 175.510 -0.291 0.000 1.112 128 N CA 1.033 53.953 53.050 -0.217 0.000 0.733 128 N CB -1.599 36.759 38.487 -0.215 0.000 1.097 128 N HN 0.748 nan 8.380 nan 0.000 0.558 129 F N 1.066 120.971 119.950 -0.074 0.000 2.438 129 F HA 0.361 4.889 4.527 0.000 0.000 0.356 129 F C -1.301 174.466 175.800 -0.054 0.000 1.099 129 F CA -1.687 56.259 58.000 -0.091 0.000 1.185 129 F CB 0.624 39.531 39.000 -0.155 0.000 1.115 129 F HN -0.060 nan 8.300 nan 0.000 0.526 130 P HA -0.023 nan 4.420 nan 0.000 0.265 130 P C 0.653 177.988 177.300 0.058 0.000 1.193 130 P CA 0.111 63.252 63.100 0.068 0.000 0.765 130 P CB 1.010 32.741 31.700 0.050 0.000 0.823 131 S N 1.946 117.670 115.700 0.040 0.000 2.402 131 S HA -0.205 4.265 4.470 0.000 0.000 0.233 131 S C 0.978 175.579 174.600 0.003 0.000 1.030 131 S CA 1.632 59.847 58.200 0.025 0.000 1.003 131 S CB -0.832 62.381 63.200 0.022 0.000 0.813 131 S HN 0.549 nan 8.310 nan 0.000 0.477 132 D N 0.608 121.007 120.400 -0.002 0.000 2.388 132 D HA 0.333 4.973 4.640 0.000 0.000 0.221 132 D C 0.814 177.090 176.300 -0.040 0.000 1.133 132 D CA 0.019 54.007 54.000 -0.019 0.000 0.831 132 D CB -0.468 40.325 40.800 -0.012 0.000 0.962 132 D HN 0.442 nan 8.370 nan 0.000 0.502 133 G N 1.210 109.984 108.800 -0.044 0.000 2.588 133 G HA2 0.353 4.313 3.960 0.000 0.000 0.281 133 G HA3 0.353 4.313 3.960 0.000 0.000 0.281 133 G C -1.550 173.243 174.900 -0.179 0.000 1.236 133 G CA -1.215 43.826 45.100 -0.099 0.000 0.969 133 G HN -0.113 nan 8.290 nan 0.000 0.504 134 P HA -0.020 nan 4.420 nan 0.000 0.221 134 P C 1.103 178.216 177.300 -0.312 0.000 1.150 134 P CA 0.174 63.058 63.100 -0.361 0.000 0.800 134 P CB 0.059 31.427 31.700 -0.554 0.000 0.787 138 K N 1.288 121.602 120.400 -0.145 0.000 3.077 138 K HA -0.224 4.096 4.320 0.000 0.000 0.264 138 K C 0.394 176.903 176.600 -0.151 0.000 1.008 138 K CA 1.375 57.562 56.287 -0.168 0.000 0.740 138 K CB -1.404 30.985 32.500 -0.185 0.000 1.273 138 K HN 0.439 nan 8.250 nan 0.000 0.477 139 K N -0.627 119.685 120.400 -0.147 0.000 2.397 139 K HA 0.032 4.353 4.320 0.000 0.000 0.202 139 K C 0.589 177.118 176.600 -0.117 0.000 1.022 139 K CA 0.123 56.336 56.287 -0.123 0.000 1.141 139 K CB 0.425 32.858 32.500 -0.112 0.000 0.857 139 K HN 0.297 nan 8.250 nan 0.000 0.514 143 W N 0.536 121.928 121.300 0.153 0.000 2.375 143 W HA 0.578 5.238 4.660 0.000 0.000 0.336 143 W C 0.643 177.223 176.519 0.102 0.000 1.160 143 W CA -0.583 56.838 57.345 0.126 0.000 1.266 143 W CB 1.165 30.683 29.460 0.095 0.000 1.195 143 W HN 0.295 nan 8.180 nan 0.000 0.599 144 E N 1.064 121.488 120.200 0.372 0.000 2.345 144 E HA 0.373 4.724 4.350 0.000 0.000 0.259 144 E C -0.017 176.676 176.600 0.154 0.000 1.117 144 E CA -0.339 56.196 56.400 0.224 0.000 0.913 144 E CB 0.941 30.739 29.700 0.163 0.000 1.057 144 E HN 0.487 nan 8.360 nan 0.000 0.432 145 A N 1.528 124.404 122.820 0.094 0.000 2.498 145 A HA 0.266 4.586 4.320 0.000 0.000 0.239 145 A C 0.346 177.919 177.584 -0.018 0.000 1.068 145 A CA 0.157 52.217 52.037 0.038 0.000 0.766 145 A CB 0.059 19.079 19.000 0.033 0.000 1.003 145 A HN 0.564 nan 8.150 nan 0.000 0.497 146 S N 0.464 116.116 115.700 -0.080 0.000 2.667 146 S HA 0.845 5.315 4.470 0.000 0.000 0.292 146 S C -0.551 173.972 174.600 -0.128 0.000 1.126 146 S CA -0.536 57.587 58.200 -0.127 0.000 0.881 146 S CB 1.867 64.924 63.200 -0.238 0.000 1.132 146 S HN 0.762 nan 8.310 nan 0.000 0.492 147 T N 1.333 115.816 114.554 -0.118 0.000 2.890 147 T HA 0.444 4.794 4.350 0.000 0.000 0.295 147 T C -1.041 173.624 174.700 -0.059 0.000 0.993 147 T CA -0.486 61.565 62.100 -0.081 0.000 0.979 147 T CB 1.239 70.063 68.868 -0.072 0.000 0.967 147 T HN 0.739 nan 8.240 nan 0.000 0.441 148 E N 2.552 122.696 120.200 -0.094 0.000 2.249 148 E HA 0.334 4.684 4.350 0.000 0.000 0.280 148 E C -0.261 176.240 176.600 -0.165 0.000 1.016 148 E CA -0.926 55.386 56.400 -0.147 0.000 0.830 148 E CB 0.799 30.368 29.700 -0.217 0.000 1.081 148 E HN 0.271 nan 8.360 nan 0.000 0.395 149 R N 5.337 125.700 120.500 -0.229 0.000 2.215 149 R HA 0.268 4.609 4.340 0.000 0.000 0.336 149 R C -1.421 174.578 176.300 -0.502 0.000 0.996 149 R CA -0.494 55.288 56.100 -0.530 0.000 0.847 149 R CB -0.227 29.895 30.300 -0.298 0.000 1.127 149 R HN 0.467 nan 8.270 nan 0.000 0.465 150 L N 5.815 126.601 121.223 -0.728 0.000 2.334 150 L HA 0.616 4.956 4.340 0.000 0.000 0.270 150 L C -0.646 176.011 176.870 -0.355 0.000 1.018 150 L CA -0.823 53.702 54.840 -0.526 0.000 0.811 150 L CB 1.272 42.935 42.059 -0.660 0.000 1.271 150 L HN 0.587 nan 8.230 nan 0.000 0.443 151 Y N -0.315 119.826 120.300 -0.266 0.000 2.620 151 Y HA 0.672 5.222 4.550 0.000 0.000 0.331 151 Y C -3.124 172.736 175.900 -0.067 0.000 1.173 151 Y CA -2.588 55.440 58.100 -0.120 0.000 1.076 151 Y CB 0.821 39.241 38.460 -0.065 0.000 1.336 151 Y HN 0.299 nan 8.280 nan 0.000 0.459 152 P HA 0.473 nan 4.420 nan 0.000 0.279 152 P C -1.101 176.214 177.300 0.026 0.000 1.239 152 P CA -0.144 62.905 63.100 -0.085 0.000 0.789 152 P CB 1.738 33.418 31.700 -0.033 0.000 0.933 153 R N 2.010 122.479 120.500 -0.052 0.000 2.579 153 R HA 0.321 4.662 4.340 0.000 0.000 0.260 153 R C -0.875 175.419 176.300 -0.010 0.000 1.103 153 R CA -0.201 55.920 56.100 0.036 0.000 0.942 153 R CB 0.077 30.464 30.300 0.145 0.000 1.251 153 R HN 0.394 nan 8.270 nan 0.000 0.450 154 D N 3.037 123.445 120.400 0.014 0.000 2.811 154 D HA -0.153 4.487 4.640 0.000 0.000 0.231 154 D C 0.766 177.063 176.300 -0.006 0.000 1.157 154 D CA 2.871 56.873 54.000 0.004 0.000 0.716 154 D CB -0.993 39.807 40.800 0.001 0.000 1.077 154 D HN 1.252 nan 8.370 nan 0.000 0.428 155 G N -2.388 106.405 108.800 -0.012 0.000 2.162 155 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 155 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 155 G C 0.538 175.426 174.900 -0.021 0.000 0.976 155 G CA 1.120 46.215 45.100 -0.008 0.000 0.655 155 G HN 1.494 nan 8.290 nan 0.000 0.533 156 V N -3.330 116.541 119.914 -0.073 0.000 3.156 156 V HA 0.925 5.045 4.120 0.000 0.000 0.311 156 V C -0.110 175.813 176.094 -0.285 0.000 1.208 156 V CA -1.327 60.901 62.300 -0.119 0.000 1.063 156 V CB 1.957 33.775 31.823 -0.009 0.000 1.098 156 V HN 0.860 nan 8.190 nan 0.000 0.452 157 L N 1.696 122.707 121.223 -0.353 0.000 2.282 157 L HA 0.683 5.023 4.340 0.000 0.000 0.288 157 L C -0.198 176.557 176.870 -0.191 0.000 1.033 157 L CA 0.057 54.694 54.840 -0.339 0.000 0.807 157 L CB 0.825 42.620 42.059 -0.440 0.000 1.209 157 L HN 0.818 nan 8.230 nan 0.000 0.423 158 K N 3.482 123.609 120.400 -0.456 0.000 2.340 158 K HA 0.898 5.218 4.320 0.000 0.000 0.244 158 K C -0.772 175.486 176.600 -0.569 0.000 0.973 158 K CA -0.984 54.968 56.287 -0.558 0.000 0.828 158 K CB 2.283 34.330 32.500 -0.755 0.000 1.226 158 K HN 0.793 nan 8.250 nan 0.000 0.437 159 G N 1.183 109.799 108.800 -0.306 0.000 2.742 159 G HA2 0.502 4.462 3.960 0.000 0.000 0.296 159 G HA3 0.502 4.462 3.960 0.000 0.000 0.296 159 G C -1.638 173.206 174.900 -0.092 0.000 1.436 159 G CA -0.489 44.508 45.100 -0.170 0.000 0.928 159 G HN 0.391 nan 8.290 nan 0.000 0.520 160 E N -0.340 119.816 120.200 -0.074 0.000 2.317 160 E HA 0.744 5.094 4.350 0.000 0.000 0.270 160 E C -0.468 176.036 176.600 -0.160 0.000 0.885 160 E CA -0.600 55.742 56.400 -0.096 0.000 0.760 160 E CB 2.759 32.405 29.700 -0.089 0.000 1.227 160 E HN 0.561 nan 8.360 nan 0.000 0.434 161 I N 0.248 120.693 120.570 -0.208 0.000 2.802 161 I HA 0.388 4.558 4.170 0.000 0.000 0.298 161 I C -0.881 175.025 176.117 -0.352 0.000 1.176 161 I CA -0.948 60.190 61.300 -0.270 0.000 1.025 161 I CB 2.041 39.823 38.000 -0.364 0.000 1.243 161 I HN 0.466 nan 8.210 nan 0.000 0.424 162 H N 4.223 123.231 119.070 -0.103 0.000 2.661 162 H HA 0.413 4.969 4.556 0.000 0.000 0.290 162 H C -0.749 174.506 175.328 -0.121 0.000 1.082 162 H CA -0.397 55.603 56.048 -0.080 0.000 1.234 162 H CB 0.951 30.683 29.762 -0.051 0.000 1.387 162 H HN 0.346 nan 8.280 nan 0.000 0.476 163 K N 1.631 122.003 120.400 -0.047 0.000 2.211 163 K HA 0.875 5.195 4.320 0.000 0.000 0.237 163 K C -0.825 175.862 176.600 0.144 0.000 1.002 163 K CA -1.154 55.097 56.287 -0.060 0.000 0.885 163 K CB 2.017 34.267 32.500 -0.418 0.000 1.136 163 K HN 0.512 nan 8.250 nan 0.000 0.448 164 A N 1.485 124.480 122.820 0.293 0.000 2.517 164 A HA 0.488 4.808 4.320 0.000 0.000 0.297 164 A C -1.536 176.274 177.584 0.375 0.000 1.050 164 A CA -0.716 51.496 52.037 0.291 0.000 0.694 164 A CB 0.827 19.896 19.000 0.115 0.000 1.277 164 A HN 0.561 nan 8.150 nan 0.000 0.400 165 L N 1.979 123.319 121.223 0.196 0.000 2.295 165 L HA 0.424 4.764 4.340 0.000 0.000 0.285 165 L C 0.205 177.148 176.870 0.122 0.000 1.035 165 L CA -0.573 54.254 54.840 -0.021 0.000 0.806 165 L CB 1.737 43.664 42.059 -0.220 0.000 1.214 165 L HN 0.718 nan 8.230 nan 0.000 0.426 166 K N 3.051 123.484 120.400 0.056 0.000 2.322 166 K HA 0.322 4.643 4.320 0.000 0.000 0.283 166 K C -0.907 175.660 176.600 -0.055 0.000 1.042 166 K CA -0.637 55.636 56.287 -0.024 0.000 0.958 166 K CB 0.752 33.243 32.500 -0.015 0.000 0.984 166 K HN 0.204 nan 8.250 nan 0.000 0.473 167 L N 3.904 125.074 121.223 -0.089 0.000 2.305 167 L HA 0.148 4.488 4.340 0.000 0.000 0.281 167 L C 1.367 178.194 176.870 -0.072 0.000 1.085 167 L CA 0.284 55.084 54.840 -0.068 0.000 0.813 167 L CB 1.116 43.144 42.059 -0.052 0.000 1.157 167 L HN 0.569 nan 8.230 nan 0.000 0.436 168 K N 1.075 121.439 120.400 -0.061 0.000 2.044 168 K HA -0.171 4.149 4.320 0.000 0.000 0.210 168 K C 0.664 177.239 176.600 -0.042 0.000 1.049 168 K CA 1.790 58.048 56.287 -0.048 0.000 0.927 168 K CB 0.168 32.640 32.500 -0.046 0.000 0.713 168 K HN 0.624 nan 8.250 nan 0.000 0.443 169 D N -0.302 120.072 120.400 -0.044 0.000 2.352 169 D HA 0.090 4.731 4.640 0.000 0.000 0.232 169 D C 0.368 176.646 176.300 -0.037 0.000 1.055 169 D CA 0.844 54.824 54.000 -0.035 0.000 0.891 169 D CB 0.272 41.054 40.800 -0.030 0.000 0.897 169 D HN 0.395 nan 8.370 nan 0.000 0.529 170 G N -0.672 108.095 108.800 -0.056 0.000 2.675 170 G HA2 0.390 4.350 3.960 0.000 0.000 0.686 170 G HA3 0.390 4.350 3.960 0.000 0.000 0.686 170 G C 0.219 175.067 174.900 -0.087 0.000 1.215 170 G CA -0.501 44.556 45.100 -0.072 0.000 0.777 170 G HN 0.724 nan 8.290 nan 0.000 0.638 171 G N 0.341 109.050 108.800 -0.151 0.000 2.631 171 G HA2 0.422 4.383 3.960 0.000 0.000 0.504 171 G HA3 0.422 4.383 3.960 0.000 0.000 0.504 171 G C -0.566 174.150 174.900 -0.308 0.000 1.306 171 G CA 0.573 45.594 45.100 -0.131 0.000 0.897 171 G HN 2.111 nan 8.290 nan 0.000 0.520 172 H N -1.722 117.400 119.070 0.087 0.000 2.797 172 H HA 0.641 5.197 4.556 0.000 0.000 0.372 172 H C -1.086 174.359 175.328 0.194 0.000 1.168 172 H CA -0.460 55.660 56.048 0.119 0.000 1.163 172 H CB 1.910 31.732 29.762 0.099 0.000 1.778 172 H HN 0.729 nan 8.280 nan 0.000 0.551 173 Y N 2.583 122.997 120.300 0.191 0.000 2.345 173 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 173 Y C -1.437 174.587 175.900 0.206 0.000 0.959 173 Y CA -1.169 57.034 58.100 0.171 0.000 1.204 173 Y CB 0.253 38.796 38.460 0.137 0.000 1.135 173 Y HN 0.468 nan 8.280 nan 0.000 0.477 174 L N 6.789 128.005 121.223 -0.011 0.000 2.349 174 L HA 0.636 4.976 4.340 0.000 0.000 0.275 174 L C -0.705 176.034 176.870 -0.218 0.000 1.115 174 L CA -0.969 53.839 54.840 -0.054 0.000 0.820 174 L CB 0.818 42.892 42.059 0.024 0.000 1.135 174 L HN 0.345 nan 8.230 nan 0.000 0.445 175 V N 1.859 121.706 119.914 -0.113 0.000 2.668 175 V HA 0.298 4.418 4.120 0.000 0.000 0.304 175 V C -0.376 175.716 176.094 -0.002 0.000 1.071 175 V CA -0.692 61.476 62.300 -0.219 0.000 0.894 175 V CB 1.901 33.566 31.823 -0.264 0.000 1.008 175 V HN 0.791 nan 8.190 nan 0.000 0.425 176 E N 3.428 123.604 120.200 -0.039 0.000 2.197 176 E HA 0.560 4.911 4.350 0.000 0.000 0.281 176 E C -1.771 174.875 176.600 0.077 0.000 0.995 176 E CA -0.509 55.893 56.400 0.002 0.000 0.808 176 E CB 1.163 30.834 29.700 -0.048 0.000 1.093 176 E HN 0.456 nan 8.360 nan 0.000 0.394 177 F N 2.737 122.534 119.950 -0.254 0.000 2.450 177 F HA 0.432 4.959 4.527 0.000 0.000 0.332 177 F C -0.076 175.601 175.800 -0.205 0.000 1.093 177 F CA -0.856 57.008 58.000 -0.227 0.000 1.003 177 F CB 1.729 40.581 39.000 -0.247 0.000 1.151 177 F HN 0.298 nan 8.300 nan 0.000 0.474 178 K N 2.054 122.430 120.400 -0.040 0.000 2.579 178 K HA 0.574 4.895 4.320 0.000 0.000 0.250 178 K C -1.033 175.496 176.600 -0.119 0.000 0.952 178 K CA -0.477 55.764 56.287 -0.076 0.000 0.857 178 K CB 2.027 34.480 32.500 -0.078 0.000 1.123 178 K HN 0.492 nan 8.250 nan 0.000 0.433 179 S N 2.138 117.736 115.700 -0.169 0.000 2.607 179 S HA 0.654 5.124 4.470 0.000 0.000 0.303 179 S C -0.681 173.637 174.600 -0.470 0.000 1.086 179 S CA -0.757 57.255 58.200 -0.313 0.000 0.995 179 S CB 0.985 63.935 63.200 -0.417 0.000 1.084 179 S HN 0.380 nan 8.310 nan 0.000 0.507 180 I N 1.999 122.246 120.570 -0.538 0.000 2.534 180 I HA 0.443 4.613 4.170 0.000 0.000 0.288 180 I C -1.198 174.651 176.117 -0.446 0.000 1.077 180 I CA -0.389 60.642 61.300 -0.447 0.000 1.051 180 I CB 1.156 39.043 38.000 -0.189 0.000 1.234 180 I HN 0.570 nan 8.210 nan 0.000 0.425 184 K N 0.361 120.724 120.400 -0.062 0.000 2.487 184 K HA 0.055 4.376 4.320 0.000 0.000 0.192 184 K C 0.459 177.032 176.600 -0.044 0.000 1.027 184 K CA 1.160 57.420 56.287 -0.045 0.000 1.054 184 K CB 0.015 32.477 32.500 -0.062 0.000 0.824 184 K HN 0.620 nan 8.250 nan 0.000 0.510 185 K N 0.177 120.541 120.400 -0.061 0.000 2.551 185 K HA 0.330 4.650 4.320 0.000 0.000 0.269 185 K C -3.241 173.337 176.600 -0.035 0.000 0.949 185 K CA -2.013 54.249 56.287 -0.042 0.000 0.849 185 K CB 1.771 34.244 32.500 -0.046 0.000 1.411 185 K HN -0.346 nan 8.250 nan 0.000 0.432 186 P HA 0.006 nan 4.420 nan 0.000 0.267 186 P C -0.631 176.677 177.300 0.012 0.000 1.209 186 P CA -0.354 62.761 63.100 0.025 0.000 0.763 186 P CB 0.886 32.600 31.700 0.025 0.000 0.816 187 V N 2.243 122.190 119.914 0.055 0.000 3.049 187 V HA 0.382 4.502 4.120 0.000 0.000 0.309 187 V C -0.568 175.616 176.094 0.151 0.000 1.148 187 V CA -1.170 61.155 62.300 0.041 0.000 0.990 187 V CB 2.116 33.869 31.823 -0.117 0.000 1.039 187 V HN 0.489 nan 8.190 nan 0.000 0.430 188 Q N 2.486 122.339 119.800 0.090 0.000 2.286 188 Q HA 0.335 4.675 4.340 0.000 0.000 0.290 188 Q C -1.101 174.967 176.000 0.114 0.000 1.049 188 Q CA 0.172 56.018 55.803 0.073 0.000 0.923 188 Q CB 0.616 29.369 28.738 0.025 0.000 1.183 188 Q HN 0.787 nan 8.270 nan 0.000 0.383 189 L N 6.493 127.731 121.223 0.026 0.000 2.344 189 L HA 0.581 4.921 4.340 0.000 0.000 0.272 189 L C -1.923 174.893 176.870 -0.090 0.000 1.035 189 L CA -2.112 52.667 54.840 -0.101 0.000 0.807 189 L CB 1.376 43.322 42.059 -0.188 0.000 1.237 189 L HN 0.716 nan 8.230 nan 0.000 0.442 190 P HA 0.314 nan 4.420 nan 0.000 0.284 190 P C -0.455 176.831 177.300 -0.023 0.000 1.292 190 P CA -0.392 62.636 63.100 -0.120 0.000 0.800 190 P CB 0.889 32.425 31.700 -0.273 0.000 1.188 191 G N -1.514 107.310 108.800 0.040 0.000 2.641 191 G HA2 0.256 4.216 3.960 0.000 0.000 0.239 191 G HA3 0.256 4.216 3.960 0.000 0.000 0.239 191 G C -1.091 173.969 174.900 0.265 0.000 1.402 191 G CA -0.556 44.629 45.100 0.142 0.000 1.046 191 G HN 0.408 nan 8.290 nan 0.000 0.565 192 Y N 1.019 121.414 120.300 0.158 0.000 2.620 192 Y HA 0.395 4.945 4.550 0.000 0.000 0.330 192 Y C 0.195 176.237 175.900 0.237 0.000 1.186 192 Y CA 0.588 58.780 58.100 0.153 0.000 1.467 192 Y CB -0.122 38.388 38.460 0.084 0.000 1.262 192 Y HN 0.525 nan 8.280 nan 0.000 0.550 193 Y N 2.457 122.593 120.300 -0.274 0.000 2.871 193 Y HA 0.631 5.181 4.550 0.000 0.000 0.331 193 Y C -2.338 173.258 175.900 -0.507 0.000 1.378 193 Y CA -1.906 56.087 58.100 -0.178 0.000 1.079 193 Y CB 1.106 39.547 38.460 -0.032 0.000 1.441 193 Y HN 0.372 nan 8.280 nan 0.000 0.446 194 Y N 0.318 120.451 120.300 -0.278 0.000 2.536 194 Y HA 0.717 5.267 4.550 0.000 0.000 0.347 194 Y C -0.994 174.664 175.900 -0.402 0.000 1.000 194 Y CA -1.263 56.613 58.100 -0.373 0.000 1.051 194 Y CB 2.606 40.981 38.460 -0.142 0.000 1.259 194 Y HN 0.533 nan 8.280 nan 0.000 0.468 195 V N 2.809 122.595 119.914 -0.214 0.000 2.482 195 V HA 0.287 4.407 4.120 0.000 0.000 0.295 195 V C -1.039 174.973 176.094 -0.136 0.000 1.026 195 V CA -0.960 61.216 62.300 -0.207 0.000 0.856 195 V CB 1.568 33.209 31.823 -0.302 0.000 1.001 195 V HN 0.693 nan 8.190 nan 0.000 0.424 196 D N 2.657 122.993 120.400 -0.107 0.000 2.210 196 D HA 0.686 5.326 4.640 0.000 0.000 0.249 196 D C -0.279 175.961 176.300 -0.100 0.000 1.062 196 D CA 0.118 54.062 54.000 -0.094 0.000 0.891 196 D CB 2.055 42.812 40.800 -0.071 0.000 1.186 196 D HN 0.520 nan 8.370 nan 0.000 0.432 197 S N 1.073 116.713 115.700 -0.101 0.000 2.564 197 S HA 0.508 4.978 4.470 0.000 0.000 0.274 197 S C -0.718 173.849 174.600 -0.056 0.000 1.124 197 S CA -0.870 57.273 58.200 -0.096 0.000 0.869 197 S CB 2.589 65.695 63.200 -0.157 0.000 1.105 197 S HN 0.319 nan 8.310 nan 0.000 0.472 198 K N 2.224 122.616 120.400 -0.013 0.000 2.687 198 K HA 0.428 4.748 4.320 0.000 0.000 0.249 198 K C -1.951 174.705 176.600 0.093 0.000 0.994 198 K CA -0.341 55.979 56.287 0.054 0.000 0.913 198 K CB 1.108 33.665 32.500 0.096 0.000 1.202 198 K HN 0.647 nan 8.250 nan 0.000 0.460 199 L N 4.321 125.614 121.223 0.115 0.000 2.287 199 L HA 0.498 4.838 4.340 0.000 0.000 0.287 199 L C -1.261 175.775 176.870 0.277 0.000 1.022 199 L CA -0.385 54.558 54.840 0.172 0.000 0.814 199 L CB 0.965 43.108 42.059 0.140 0.000 1.217 199 L HN 0.610 nan 8.230 nan 0.000 0.420 200 D N 5.926 126.511 120.400 0.308 0.000 2.481 200 D HA 0.385 5.025 4.640 0.000 0.000 0.244 200 D C -0.317 176.161 176.300 0.296 0.000 1.057 200 D CA -0.327 53.852 54.000 0.297 0.000 0.848 200 D CB 2.905 43.867 40.800 0.269 0.000 1.388 200 D HN 0.318 nan 8.370 nan 0.000 0.475 201 I N 2.058 122.790 120.570 0.270 0.000 2.337 201 I HA 0.019 4.189 4.170 0.000 0.000 0.291 201 I C 1.782 178.006 176.117 0.178 0.000 1.046 201 I CA 0.089 61.535 61.300 0.243 0.000 1.324 201 I CB 0.831 38.977 38.000 0.244 0.000 1.409 201 I HN 0.426 nan 8.210 nan 0.000 0.494 202 T N 1.087 115.726 114.554 0.141 0.000 3.057 202 T HA 0.153 4.503 4.350 0.000 0.000 0.254 202 T C 0.558 175.269 174.700 0.019 0.000 1.094 202 T CA -0.029 62.118 62.100 0.079 0.000 1.088 202 T CB 0.178 69.091 68.868 0.074 0.000 0.934 202 T HN 0.620 nan 8.240 nan 0.000 0.497 203 S N 0.928 116.630 115.700 0.004 0.000 2.597 203 S HA 0.562 5.032 4.470 0.000 0.000 0.274 203 S C -1.505 173.001 174.600 -0.157 0.000 1.132 203 S CA -1.190 56.938 58.200 -0.121 0.000 0.835 203 S CB 1.813 64.928 63.200 -0.141 0.000 1.092 203 S HN 0.889 nan 8.310 nan 0.000 0.457 204 H N -0.458 118.406 119.070 -0.342 0.000 3.020 204 H HA 0.435 4.991 4.556 0.000 0.000 0.303 204 H C -1.632 173.414 175.328 -0.469 0.000 1.332 204 H CA -0.786 54.937 56.048 -0.543 0.000 1.282 204 H CB 0.223 29.374 29.762 -1.017 0.000 1.928 204 H HN 0.724 nan 8.280 nan 0.000 0.519 205 N N 0.863 119.363 118.700 -0.333 0.000 2.379 205 N HA -0.023 4.717 4.740 0.000 0.000 0.260 205 N C 0.749 176.177 175.510 -0.136 0.000 1.254 205 N CA -0.329 52.579 53.050 -0.237 0.000 0.958 205 N CB 0.842 39.231 38.487 -0.163 0.000 1.208 205 N HN 0.614 nan 8.380 nan 0.000 0.532 206 E N -0.571 119.590 120.200 -0.065 0.000 2.118 206 E HA -0.189 4.161 4.350 0.000 0.000 0.195 206 E C 0.366 177.034 176.600 0.114 0.000 0.992 206 E CA 1.536 57.957 56.400 0.035 0.000 0.804 206 E CB -0.395 29.311 29.700 0.009 0.000 0.741 206 E HN 0.840 nan 8.360 nan 0.000 0.458 207 D N -2.306 118.132 120.400 0.063 0.000 2.340 207 D HA -0.086 4.554 4.640 0.000 0.000 0.217 207 D C -0.344 176.060 176.300 0.174 0.000 1.081 207 D CA -0.526 53.536 54.000 0.104 0.000 0.842 207 D CB -0.513 40.306 40.800 0.033 0.000 0.934 207 D HN 0.054 nan 8.370 nan 0.000 0.511 208 Y N 0.003 120.235 120.300 -0.113 0.000 3.477 208 Y HA -0.270 4.281 4.550 0.000 0.000 0.216 208 Y C 1.338 177.098 175.900 -0.232 0.000 1.296 208 Y CA 0.812 58.768 58.100 -0.241 0.000 1.535 208 Y CB -2.615 35.690 38.460 -0.259 0.000 1.482 208 Y HN 0.310 nan 8.280 nan 0.000 0.597 209 T N -3.368 111.138 114.554 -0.080 0.000 3.044 209 T HA 0.432 4.783 4.350 0.000 0.000 0.250 209 T C 0.418 175.057 174.700 -0.103 0.000 1.081 209 T CA 0.385 62.461 62.100 -0.040 0.000 1.040 209 T CB 0.659 69.525 68.868 -0.002 0.000 0.962 209 T HN 0.288 nan 8.240 nan 0.000 0.506 210 I N 1.746 122.192 120.570 -0.207 0.000 2.468 210 I HA 0.560 4.730 4.170 0.000 0.000 0.285 210 I C -1.286 174.619 176.117 -0.354 0.000 1.039 210 I CA -1.140 60.028 61.300 -0.221 0.000 1.074 210 I CB 2.480 40.389 38.000 -0.153 0.000 1.228 210 I HN -0.112 nan 8.210 nan 0.000 0.436 211 V N 4.824 124.507 119.914 -0.386 0.000 2.925 211 V HA 0.475 4.595 4.120 0.000 0.000 0.311 211 V C -0.657 175.318 176.094 -0.199 0.000 1.104 211 V CA -0.679 61.361 62.300 -0.435 0.000 0.954 211 V CB 2.561 33.812 31.823 -0.954 0.000 1.022 211 V HN 0.654 nan 8.190 nan 0.000 0.427 212 E N 2.030 122.161 120.200 -0.116 0.000 2.210 212 E HA 0.630 4.980 4.350 0.000 0.000 0.266 212 E C -1.316 175.338 176.600 0.090 0.000 0.883 212 E CA -0.577 55.819 56.400 -0.008 0.000 0.761 212 E CB 2.053 31.740 29.700 -0.021 0.000 1.156 212 E HN 0.734 nan 8.360 nan 0.000 0.412 213 Q N 2.049 121.946 119.800 0.163 0.000 2.413 213 Q HA 0.439 4.779 4.340 0.000 0.000 0.276 213 Q C -1.477 174.677 176.000 0.256 0.000 1.099 213 Q CA -1.062 54.888 55.803 0.244 0.000 0.814 213 Q CB 2.648 31.584 28.738 0.330 0.000 1.379 213 Q HN 0.542 nan 8.270 nan 0.000 0.436 214 Y N 0.329 120.716 120.300 0.145 0.000 2.406 214 Y HA 0.446 4.996 4.550 0.000 0.000 0.340 214 Y C -1.364 174.612 175.900 0.127 0.000 0.975 214 Y CA -0.506 57.663 58.100 0.115 0.000 1.056 214 Y CB 1.944 40.450 38.460 0.077 0.000 1.210 214 Y HN 0.738 nan 8.280 nan 0.000 0.448 215 E N 6.675 126.441 120.200 -0.723 0.000 2.292 215 E HA 0.371 4.721 4.350 0.000 0.000 0.272 215 E C -1.741 174.491 176.600 -0.613 0.000 0.881 215 E CA -1.078 55.049 56.400 -0.455 0.000 0.754 215 E CB 1.695 31.298 29.700 -0.161 0.000 1.201 215 E HN 0.832 nan 8.360 nan 0.000 0.425 216 R N 2.721 123.066 120.500 -0.259 0.000 2.494 216 R HA 0.453 4.793 4.340 0.000 0.000 0.305 216 R C -1.552 174.730 176.300 -0.031 0.000 0.959 216 R CA -0.219 55.849 56.100 -0.054 0.000 0.864 216 R CB 1.996 32.397 30.300 0.168 0.000 1.159 216 R HN 0.520 nan 8.270 nan 0.000 0.446 217 T N 2.962 117.498 114.554 -0.030 0.000 2.993 217 T HA 0.367 4.717 4.350 0.000 0.000 0.312 217 T C -1.853 172.801 174.700 -0.077 0.000 1.115 217 T CA -0.602 61.459 62.100 -0.066 0.000 1.027 217 T CB 1.209 70.017 68.868 -0.100 0.000 1.116 217 T HN 0.747 nan 8.240 nan 0.000 0.464 218 E N 1.997 122.135 120.200 -0.102 0.000 2.321 218 E HA 0.546 4.896 4.350 0.000 0.000 0.278 218 E C -0.389 176.110 176.600 -0.168 0.000 0.902 218 E CA -1.306 55.015 56.400 -0.131 0.000 0.758 218 E CB 1.979 31.642 29.700 -0.062 0.000 1.213 218 E HN 0.724 nan 8.360 nan 0.000 0.426 219 G N 1.968 110.601 108.800 -0.279 0.000 2.400 219 G HA2 0.662 4.622 3.960 0.000 0.000 0.301 219 G HA3 0.662 4.622 3.960 0.000 0.000 0.301 219 G C -0.339 174.541 174.900 -0.034 0.000 1.154 219 G CA -0.356 44.657 45.100 -0.145 0.000 0.852 219 G HN 0.572 nan 8.290 nan 0.000 0.511 220 R N -0.060 120.503 120.500 0.106 0.000 2.741 220 R HA 0.361 4.701 4.340 0.000 0.000 0.274 220 R C -1.269 175.114 176.300 0.138 0.000 1.029 220 R CA -1.039 55.081 56.100 0.035 0.000 0.880 220 R CB 0.850 31.169 30.300 0.032 0.000 1.264 220 R HN 0.490 nan 8.270 nan 0.000 0.465 221 H N 0.244 119.455 119.070 0.235 0.000 2.509 221 H HA 0.156 4.713 4.556 0.000 0.000 0.359 221 H C -0.175 175.330 175.328 0.294 0.000 1.253 221 H CA -0.178 56.053 56.048 0.306 0.000 1.373 221 H CB 0.600 30.497 29.762 0.225 0.000 1.555 221 H HN 0.437 nan 8.280 nan 0.000 0.586 222 H N 1.497 120.820 119.070 0.420 0.000 2.871 222 H HA -0.090 4.467 4.556 0.000 0.000 0.355 222 H C 0.643 176.013 175.328 0.069 0.000 1.092 222 H CA -0.350 55.767 56.048 0.116 0.000 1.420 222 H CB 0.886 30.741 29.762 0.155 0.000 1.400 222 H HN 0.287 nan 8.280 nan 0.000 0.604 223 L N 4.644 125.671 121.223 -0.326 0.000 2.191 223 L HA -0.188 4.152 4.340 0.000 0.000 0.212 223 L C 1.995 179.050 176.870 0.309 0.000 1.103 223 L CA 1.066 55.873 54.840 -0.056 0.000 0.769 223 L CB -0.902 41.035 42.059 -0.202 0.000 0.908 223 L HN 0.558 nan 8.230 nan 0.000 0.438 224 F N -1.065 119.113 119.950 0.380 0.000 2.780 224 F HA 0.104 4.631 4.527 0.000 0.000 0.299 224 F C 1.385 177.278 175.800 0.156 0.000 1.146 224 F CA -0.603 57.550 58.000 0.254 0.000 1.428 224 F CB -1.007 38.136 39.000 0.237 0.000 1.115 224 F HN -0.069 nan 8.300 nan 0.000 0.583 225 L N 0.000 121.433 121.223 0.350 0.000 2.949 225 L HA 0.000 4.340 4.340 0.000 0.000 0.249 225 L CA 0.000 54.941 54.840 0.169 0.000 0.813 225 L CB 0.000 42.129 42.059 0.116 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502