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 1pbq_1_B DATA FIRST_RESID 5 DATA SEQUENCE RLKIVTIHQE PFVYVKPTMS DGTcKEEFTV NGDPVKKVIc TXXXXXXXXX DATA SEQUENCE XXXXXPQccY GFCIDLLIKL ARTMNFTYEV HLVADGKFGT QEXXXXXXXK DATA SEQUENCE EWNGMMGELL SGQADMIVAP LTINNERAQY IEFSKPFKYQ GLTILVKKGT DATA SEQUENCE RITGINDPRL RNPSDKFIYA TVKQSSVDIY FRRQVELSTM YRHMEKHNYE DATA SEQUENCE SAAEAIQAVR DNKLHAFIWD SAVLEFEASQ KcDLVTTGEL FFRSGFGIGM DATA SEQUENCE RKDSPWKQNV SLSILKSHEN GFMEDLDKTW VRYQEcD 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.323 176.300 0.038 0.000 0.893 5 R CA 0.000 56.136 56.100 0.061 0.000 0.921 5 R CB 0.000 30.319 30.300 0.032 0.000 0.687 6 L N 3.781 125.005 121.223 0.002 0.000 2.426 6 L HA 0.340 4.680 4.340 0.001 0.000 0.271 6 L C 0.436 177.305 176.870 -0.003 0.000 1.169 6 L CA 0.003 54.787 54.840 -0.093 0.000 0.836 6 L CB 0.695 42.509 42.059 -0.408 0.000 1.112 6 L HN 0.409 nan 8.230 nan 0.000 0.465 7 K N 4.180 124.577 120.400 -0.006 0.000 2.263 7 K HA 0.393 4.713 4.320 0.001 0.000 0.282 7 K C -0.703 175.911 176.600 0.024 0.000 1.089 7 K CA -0.473 55.852 56.287 0.065 0.000 0.907 7 K CB 0.875 33.426 32.500 0.086 0.000 1.148 7 K HN 0.335 nan 8.250 nan 0.000 0.470 8 I N 3.654 124.241 120.570 0.029 0.000 2.331 8 I HA 0.189 4.359 4.170 0.001 0.000 0.292 8 I C 0.137 176.130 176.117 -0.206 0.000 0.998 8 I CA -0.666 60.583 61.300 -0.085 0.000 1.267 8 I CB 1.217 39.167 38.000 -0.083 0.000 1.386 8 I HN 0.258 nan 8.210 nan 0.000 0.476 9 V N 6.716 126.459 119.914 -0.286 0.000 2.547 9 V HA 0.699 4.820 4.120 0.001 0.000 0.299 9 V C -0.057 175.847 176.094 -0.317 0.000 1.040 9 V CA 0.143 62.147 62.300 -0.494 0.000 0.913 9 V CB 2.085 33.660 31.823 -0.412 0.000 0.992 9 V HN 0.998 nan 8.190 nan 0.000 0.449 10 T N 5.605 119.969 114.554 -0.317 0.000 2.654 10 T HA 0.659 5.009 4.350 0.001 0.000 0.289 10 T C -1.460 173.099 174.700 -0.236 0.000 1.062 10 T CA -0.407 61.554 62.100 -0.232 0.000 1.041 10 T CB 1.494 70.252 68.868 -0.183 0.000 1.417 10 T HN 0.754 nan 8.240 nan 0.000 0.510 11 I N 0.478 120.914 120.570 -0.224 0.000 2.827 11 I HA 0.385 4.555 4.170 0.001 0.000 0.298 11 I C -0.776 175.276 176.117 -0.108 0.000 1.235 11 I CA -0.926 60.231 61.300 -0.238 0.000 1.021 11 I CB 2.183 39.873 38.000 -0.516 0.000 1.259 11 I HN 0.836 nan 8.210 nan 0.000 0.427 12 H N 6.147 125.116 119.070 -0.169 0.000 3.086 12 H HA 0.224 4.781 4.556 0.001 0.000 0.265 12 H C -1.045 174.228 175.328 -0.092 0.000 1.092 12 H CA -0.117 55.858 56.048 -0.122 0.000 1.487 12 H CB 0.592 30.308 29.762 -0.078 0.000 1.514 12 H HN 0.450 nan 8.280 nan 0.000 0.497 13 Q N 4.965 124.753 119.800 -0.020 0.000 2.759 13 Q HA 0.141 4.482 4.340 0.001 0.000 0.225 13 Q C -1.388 174.526 176.000 -0.142 0.000 0.823 13 Q CA -0.582 55.173 55.803 -0.081 0.000 0.828 13 Q CB 0.814 29.594 28.738 0.069 0.000 1.425 13 Q HN 0.741 nan 8.270 nan 0.000 0.449 14 E N 4.379 124.376 120.200 -0.338 0.000 2.398 14 E HA 0.102 4.452 4.350 0.001 0.000 0.263 14 E C -1.748 174.485 176.600 -0.612 0.000 1.046 14 E CA -1.351 54.614 56.400 -0.725 0.000 0.908 14 E CB 0.824 30.064 29.700 -0.766 0.000 0.963 14 E HN 0.444 nan 8.360 nan 0.000 0.431 15 P HA 0.038 nan 4.420 nan 0.000 0.261 15 P C 0.151 177.019 177.300 -0.720 0.000 1.352 15 P CA 0.294 62.763 63.100 -1.052 0.000 0.891 15 P CB 0.182 31.275 31.700 -1.012 0.000 1.383 16 F N 0.234 119.946 119.950 -0.396 0.000 2.187 16 F HA 0.009 4.536 4.527 0.001 0.000 0.295 16 F C 1.307 176.922 175.800 -0.308 0.000 1.091 16 F CA 1.109 58.930 58.000 -0.299 0.000 1.308 16 F CB -0.197 38.629 39.000 -0.290 0.000 1.030 16 F HN -0.298 nan 8.300 nan 0.000 0.487 17 V N -0.167 119.662 119.914 -0.141 0.000 2.509 17 V HA 0.240 4.360 4.120 0.001 0.000 0.289 17 V C -1.303 174.690 176.094 -0.168 0.000 1.026 17 V CA -1.119 61.089 62.300 -0.152 0.000 0.872 17 V CB 0.864 32.635 31.823 -0.087 0.000 1.017 17 V HN -0.075 nan 8.190 nan 0.000 0.436 18 Y N 2.993 123.034 120.300 -0.431 0.000 2.320 18 Y HA 0.684 5.234 4.550 0.001 0.000 0.324 18 Y C 0.259 175.827 175.900 -0.553 0.000 1.190 18 Y CA -0.682 57.122 58.100 -0.494 0.000 1.215 18 Y CB 1.890 39.717 38.460 -1.055 0.000 1.221 18 Y HN 0.366 nan 8.280 nan 0.000 0.486 19 V N 4.496 124.174 119.914 -0.393 0.000 2.525 19 V HA 0.481 4.602 4.120 0.001 0.000 0.299 19 V C -0.519 175.463 176.094 -0.185 0.000 1.034 19 V CA -1.071 61.001 62.300 -0.380 0.000 0.863 19 V CB 1.426 32.868 31.823 -0.635 0.000 0.999 19 V HN 0.623 nan 8.190 nan 0.000 0.423 20 K N 4.210 124.600 120.400 -0.016 0.000 2.480 20 K HA 0.659 4.980 4.320 0.001 0.000 0.258 20 K C -2.974 173.658 176.600 0.054 0.000 0.990 20 K CA -2.236 54.091 56.287 0.068 0.000 0.857 20 K CB 2.542 35.158 32.500 0.193 0.000 1.384 20 K HN 0.244 nan 8.250 nan 0.000 0.446 21 P HA 0.091 nan 4.420 nan 0.000 0.274 21 P C -0.292 177.034 177.300 0.044 0.000 1.231 21 P CA -0.144 62.979 63.100 0.039 0.000 0.790 21 P CB 0.355 32.077 31.700 0.037 0.000 0.951 22 T N -0.566 114.007 114.554 0.033 0.000 2.849 22 T HA 0.443 4.794 4.350 0.001 0.000 0.284 22 T C 0.716 175.431 174.700 0.024 0.000 1.004 22 T CA -0.707 61.410 62.100 0.029 0.000 1.021 22 T CB 0.174 69.055 68.868 0.021 0.000 1.013 22 T HN 0.166 nan 8.240 nan 0.000 0.527 23 M N 1.485 121.097 119.600 0.019 0.000 2.036 23 M HA 0.155 4.636 4.480 0.001 0.000 0.276 23 M C 2.275 178.583 176.300 0.014 0.000 1.262 23 M CA -0.288 55.022 55.300 0.016 0.000 1.097 23 M CB 0.362 32.970 32.600 0.012 0.000 1.386 23 M HN 1.007 nan 8.290 nan 0.000 0.482 24 S N 0.202 115.910 115.700 0.013 0.000 2.402 24 S HA -0.193 4.277 4.470 0.001 0.000 0.233 24 S C 0.984 175.589 174.600 0.009 0.000 1.030 24 S CA 1.774 59.980 58.200 0.011 0.000 1.003 24 S CB -0.702 62.504 63.200 0.010 0.000 0.813 24 S HN 0.840 nan 8.310 nan 0.000 0.477 25 D N 0.235 120.639 120.400 0.008 0.000 2.325 25 D HA 0.290 4.930 4.640 0.001 0.000 0.225 25 D C 1.346 177.649 176.300 0.005 0.000 1.096 25 D CA 0.484 54.488 54.000 0.006 0.000 0.844 25 D CB -0.610 40.193 40.800 0.004 0.000 0.925 25 D HN 0.627 nan 8.370 nan 0.000 0.513 26 G N 0.091 108.896 108.800 0.007 0.000 2.179 26 G HA2 -0.282 3.678 3.960 0.001 0.000 0.260 26 G HA3 -0.282 3.678 3.960 0.001 0.000 0.260 26 G C 0.526 175.430 174.900 0.007 0.000 0.977 26 G CA 0.673 45.778 45.100 0.007 0.000 0.641 26 G HN 0.792 nan 8.290 nan 0.000 0.533 27 T N -2.308 112.250 114.554 0.006 0.000 2.862 27 T HA 0.582 4.932 4.350 0.001 0.000 0.276 27 T C 0.402 175.106 174.700 0.007 0.000 0.974 27 T CA -0.158 61.944 62.100 0.004 0.000 0.966 27 T CB 2.064 70.932 68.868 0.000 0.000 1.072 27 T HN 0.605 nan 8.240 nan 0.000 0.538 28 c N 2.002 120.603 118.600 0.002 0.000 2.273 28 c HA 0.526 5.097 4.570 0.001 0.000 0.328 28 c C 0.693 174.770 174.090 -0.022 0.000 1.275 28 c CA -0.891 55.438 56.329 0.000 0.000 1.704 28 c CB -0.268 42.246 42.510 0.007 0.000 2.326 28 c HN 1.026 nan 8.230 nan 0.000 0.517 29 K N 2.446 122.834 120.400 -0.021 0.000 2.511 29 K HA 0.257 4.577 4.320 0.001 0.000 0.280 29 K C 0.602 177.163 176.600 -0.065 0.000 1.008 29 K CA 0.618 56.888 56.287 -0.028 0.000 1.050 29 K CB 0.462 32.952 32.500 -0.017 0.000 0.889 29 K HN 0.883 nan 8.250 nan 0.000 0.484 30 E N 4.398 124.573 120.200 -0.041 0.000 2.376 30 E HA 0.084 4.435 4.350 0.001 0.000 0.266 30 E C -0.686 175.882 176.600 -0.052 0.000 1.009 30 E CA 0.144 56.507 56.400 -0.062 0.000 0.902 30 E CB 0.310 30.026 29.700 0.027 0.000 0.972 30 E HN 0.691 nan 8.360 nan 0.000 0.439 31 E N 0.255 120.346 120.200 -0.182 0.000 2.366 31 E HA 0.677 5.028 4.350 0.001 0.000 0.278 31 E C -1.321 175.107 176.600 -0.285 0.000 0.923 31 E CA -0.704 55.627 56.400 -0.115 0.000 0.761 31 E CB 1.911 31.497 29.700 -0.190 0.000 1.231 31 E HN 0.467 nan 8.360 nan 0.000 0.443 32 F N 0.335 120.220 119.950 -0.108 0.000 2.593 32 F HA 0.357 4.884 4.527 0.001 0.000 0.320 32 F C 0.844 176.569 175.800 -0.126 0.000 1.060 32 F CA -0.682 57.254 58.000 -0.107 0.000 0.940 32 F CB 1.847 40.799 39.000 -0.079 0.000 1.268 32 F HN 0.363 nan 8.300 nan 0.000 0.475 33 T N -1.936 112.637 114.554 0.031 0.000 2.788 33 T HA 0.428 4.779 4.350 0.001 0.000 0.287 33 T C 1.295 175.989 174.700 -0.011 0.000 1.007 33 T CA -0.139 61.921 62.100 -0.067 0.000 1.005 33 T CB 0.786 69.557 68.868 -0.163 0.000 1.012 33 T HN 0.660 nan 8.240 nan 0.000 0.530 34 V N 0.734 120.625 119.914 -0.037 0.000 2.568 34 V HA -0.054 4.067 4.120 0.001 0.000 0.253 34 V C 2.702 178.783 176.094 -0.022 0.000 1.072 34 V CA 2.703 64.990 62.300 -0.022 0.000 1.084 34 V CB -2.121 29.688 31.823 -0.022 0.000 0.676 34 V HN 1.092 nan 8.190 nan 0.000 0.469 35 N N -0.228 118.454 118.700 -0.031 0.000 2.461 35 N HA 0.352 5.093 4.740 0.001 0.000 0.188 35 N C 1.921 177.427 175.510 -0.007 0.000 1.134 35 N CA 1.322 54.357 53.050 -0.025 0.000 0.878 35 N CB 0.052 38.516 38.487 -0.039 0.000 0.972 35 N HN 1.907 nan 8.380 nan 0.000 0.456 36 G N -2.325 106.486 108.800 0.018 0.000 2.175 36 G HA2 0.077 4.038 3.960 0.001 0.000 0.244 36 G HA3 0.077 4.038 3.960 0.001 0.000 0.244 36 G C 0.090 175.102 174.900 0.188 0.000 0.982 36 G CA 0.786 45.915 45.100 0.048 0.000 0.641 36 G HN 1.234 nan 8.290 nan 0.000 0.527 37 D N 2.126 122.598 120.400 0.120 0.000 2.308 37 D HA 0.636 5.276 4.640 0.001 0.000 0.251 37 D C -1.375 174.955 176.300 0.050 0.000 1.127 37 D CA -0.716 53.336 54.000 0.088 0.000 0.876 37 D CB 0.558 41.337 40.800 -0.036 0.000 1.176 37 D HN 0.334 nan 8.370 nan 0.000 0.446 38 P HA 0.189 nan 4.420 nan 0.000 0.269 38 P C -0.420 176.656 177.300 -0.374 0.000 1.209 38 P CA -0.315 62.415 63.100 -0.616 0.000 0.776 38 P CB 1.154 32.532 31.700 -0.536 0.000 0.876 39 V N 4.340 123.990 119.914 -0.440 0.000 2.318 39 V HA 0.157 4.278 4.120 0.001 0.000 0.271 39 V C 0.892 176.884 176.094 -0.170 0.000 1.030 39 V CA -0.456 61.709 62.300 -0.226 0.000 0.844 39 V CB 0.195 31.838 31.823 -0.298 0.000 1.015 39 V HN 0.437 nan 8.190 nan 0.000 0.460 40 K N 5.158 125.541 120.400 -0.028 0.000 2.383 40 K HA 0.349 4.669 4.320 0.001 0.000 0.286 40 K C -0.252 176.374 176.600 0.043 0.000 1.051 40 K CA -0.021 56.261 56.287 -0.008 0.000 0.974 40 K CB 0.690 33.211 32.500 0.034 0.000 0.968 40 K HN 0.565 nan 8.250 nan 0.000 0.475 41 K N 1.689 122.097 120.400 0.012 0.000 2.318 41 K HA 0.460 4.781 4.320 0.001 0.000 0.249 41 K C -0.626 176.016 176.600 0.070 0.000 0.942 41 K CA -0.991 55.339 56.287 0.071 0.000 0.808 41 K CB 2.066 34.582 32.500 0.026 0.000 1.189 41 K HN 0.358 nan 8.250 nan 0.000 0.428 42 V N -0.925 119.047 119.914 0.097 0.000 2.914 42 V HA 0.523 4.644 4.120 0.001 0.000 0.314 42 V C -0.291 175.849 176.094 0.078 0.000 1.084 42 V CA -1.203 61.154 62.300 0.093 0.000 0.963 42 V CB 1.556 33.468 31.823 0.148 0.000 1.025 42 V HN 0.563 nan 8.190 nan 0.000 0.432 43 I N 3.353 123.959 120.570 0.060 0.000 2.496 43 I HA 0.400 4.570 4.170 0.001 0.000 0.285 43 I C 0.344 176.493 176.117 0.054 0.000 1.080 43 I CA 0.324 61.651 61.300 0.045 0.000 1.404 43 I CB 0.672 38.687 38.000 0.025 0.000 1.403 43 I HN 1.102 nan 8.210 nan 0.000 0.539 44 c N 3.620 122.245 118.600 0.041 0.000 2.481 44 c HA 0.757 5.327 4.570 0.001 0.000 0.324 44 c C 0.509 174.621 174.090 0.036 0.000 1.170 44 c CA -0.703 55.651 56.329 0.041 0.000 1.361 44 c CB 0.455 42.973 42.510 0.012 0.000 1.977 44 c HN 0.877 nan 8.230 nan 0.000 0.459 61 Q N 0.025 119.833 119.800 0.014 0.000 2.552 61 Q HA 0.803 5.143 4.340 0.001 0.000 0.289 61 Q C -1.071 174.946 176.000 0.027 0.000 1.097 61 Q CA -0.894 54.917 55.803 0.013 0.000 0.812 61 Q CB 2.117 30.849 28.738 -0.009 0.000 1.460 61 Q HN 0.467 nan 8.270 nan 0.000 0.452 62 c N 0.821 119.448 118.600 0.047 0.000 2.295 62 c HA 0.624 5.194 4.570 0.001 0.000 0.331 62 c C -0.196 173.956 174.090 0.103 0.000 1.280 62 c CA -0.634 55.752 56.329 0.096 0.000 1.746 62 c CB -0.172 42.422 42.510 0.140 0.000 2.328 62 c HN 0.669 nan 8.230 nan 0.000 0.521 63 c N 3.568 122.230 118.600 0.103 0.000 2.417 63 c HA 0.911 5.482 4.570 0.001 0.000 0.324 63 c C -0.603 173.573 174.090 0.143 0.000 1.240 63 c CA -0.394 55.950 56.329 0.025 0.000 1.632 63 c CB 0.135 42.631 42.510 -0.023 0.000 2.241 63 c HN 0.945 nan 8.230 nan 0.000 0.499 64 Y N 0.619 120.909 120.300 -0.018 0.000 2.713 64 Y HA 0.900 5.451 4.550 0.001 0.000 0.335 64 Y C -0.143 175.625 175.900 -0.221 0.000 1.222 64 Y CA -0.152 57.898 58.100 -0.083 0.000 1.061 64 Y CB 0.883 39.337 38.460 -0.010 0.000 1.314 64 Y HN 1.247 nan 8.280 nan 0.000 0.453 65 G N 0.281 108.732 108.800 -0.582 0.000 2.346 65 G HA2 0.026 3.987 3.960 0.001 0.000 0.294 65 G HA3 0.026 3.987 3.960 0.001 0.000 0.294 65 G C -0.662 173.336 174.900 -1.503 0.000 1.294 65 G CA -0.358 43.880 45.100 -1.437 0.000 0.962 65 G HN 1.112 nan 8.290 nan 0.000 0.508 66 F N 0.448 119.464 119.950 -1.556 0.000 2.065 66 F HA -0.120 4.408 4.527 0.001 0.000 0.298 66 F C 2.811 178.373 175.800 -0.397 0.000 1.112 66 F CA 3.012 60.502 58.000 -0.851 0.000 1.212 66 F CB -0.553 38.184 39.000 -0.438 0.000 0.975 66 F HN 0.451 nan 8.300 nan 0.000 0.476 67 C N 0.176 119.532 119.300 0.094 0.000 2.446 67 C HA -0.082 4.379 4.460 0.001 0.000 0.279 67 C C 2.780 177.670 174.990 -0.166 0.000 1.366 67 C CA 0.268 59.269 59.018 -0.028 0.000 1.763 67 C CB -1.215 26.508 27.740 -0.029 0.000 1.929 67 C HN 0.461 nan 8.230 nan 0.000 0.509 68 I N 1.095 121.550 120.570 -0.191 0.000 2.353 68 I HA -0.091 4.079 4.170 0.001 0.000 0.248 68 I C 2.068 178.109 176.117 -0.127 0.000 1.119 68 I CA 1.630 62.837 61.300 -0.154 0.000 1.417 68 I CB -1.388 36.548 38.000 -0.106 0.000 1.078 68 I HN 0.286 nan 8.210 nan 0.000 0.421 69 D N 0.766 121.086 120.400 -0.133 0.000 2.144 69 D HA -0.155 4.486 4.640 0.001 0.000 0.199 69 D C 2.144 178.438 176.300 -0.010 0.000 0.984 69 D CA 0.830 54.816 54.000 -0.024 0.000 0.834 69 D CB -0.153 40.660 40.800 0.022 0.000 0.955 69 D HN 0.146 nan 8.370 nan 0.000 0.465 70 L N 0.557 121.707 121.223 -0.122 0.000 2.027 70 L HA -0.077 4.263 4.340 0.001 0.000 0.206 70 L C 2.074 178.866 176.870 -0.130 0.000 1.074 70 L CA 1.245 56.027 54.840 -0.096 0.000 0.745 70 L CB -0.840 41.061 42.059 -0.263 0.000 0.898 70 L HN 0.030 nan 8.230 nan 0.000 0.433 71 L N -0.273 120.834 121.223 -0.193 0.000 2.012 71 L HA -0.227 4.114 4.340 0.001 0.000 0.210 71 L C 2.379 179.066 176.870 -0.305 0.000 1.073 71 L CA 2.012 56.692 54.840 -0.266 0.000 0.748 71 L CB -0.676 41.169 42.059 -0.356 0.000 0.891 71 L HN 0.328 nan 8.230 nan 0.000 0.431 72 I N -0.132 120.307 120.570 -0.218 0.000 2.208 72 I HA -0.324 3.846 4.170 0.001 0.000 0.245 72 I C 2.874 178.886 176.117 -0.175 0.000 1.097 72 I CA 1.780 62.989 61.300 -0.153 0.000 1.363 72 I CB -0.827 37.147 38.000 -0.043 0.000 1.051 72 I HN 0.387 nan 8.210 nan 0.000 0.413 73 K N 1.101 121.407 120.400 -0.157 0.000 2.057 73 K HA -0.074 4.246 4.320 0.001 0.000 0.206 73 K C 1.875 178.329 176.600 -0.243 0.000 1.050 73 K CA 1.273 57.407 56.287 -0.253 0.000 0.935 73 K CB -1.218 31.036 32.500 -0.411 0.000 0.715 73 K HN 0.322 nan 8.250 nan 0.000 0.439 74 L N -0.051 121.057 121.223 -0.191 0.000 2.056 74 L HA -0.085 4.256 4.340 0.001 0.000 0.207 74 L C 3.130 179.807 176.870 -0.321 0.000 1.078 74 L CA 1.126 55.897 54.840 -0.116 0.000 0.749 74 L CB -0.428 41.649 42.059 0.029 0.000 0.901 74 L HN 0.462 nan 8.230 nan 0.000 0.433 75 A N 0.393 122.788 122.820 -0.710 0.000 1.930 75 A HA -0.202 4.118 4.320 0.001 0.000 0.217 75 A C 2.674 179.834 177.584 -0.706 0.000 1.175 75 A CA 2.012 53.162 52.037 -1.478 0.000 0.627 75 A CB -0.689 17.738 19.000 -0.955 0.000 0.815 75 A HN 0.398 nan 8.150 nan 0.000 0.443 76 R N -0.393 119.881 120.500 -0.376 0.000 2.075 76 R HA -0.048 4.293 4.340 0.001 0.000 0.226 76 R C 2.415 178.619 176.300 -0.161 0.000 1.114 76 R CA 2.263 58.230 56.100 -0.221 0.000 0.972 76 R CB -2.088 28.110 30.300 -0.171 0.000 0.869 76 R HN 0.837 nan 8.270 nan 0.000 0.437 77 T N -2.293 112.167 114.554 -0.156 0.000 2.904 77 T HA 0.030 4.380 4.350 0.001 0.000 0.267 77 T C 1.904 176.605 174.700 0.002 0.000 1.059 77 T CA 1.502 63.554 62.100 -0.080 0.000 1.137 77 T CB -0.091 68.725 68.868 -0.088 0.000 0.879 77 T HN 0.407 nan 8.240 nan 0.000 0.467 78 M N 1.194 120.815 119.600 0.035 0.000 2.371 78 M HA 0.301 4.781 4.480 0.001 0.000 0.246 78 M C 0.381 176.842 176.300 0.269 0.000 1.103 78 M CA -0.222 55.219 55.300 0.235 0.000 1.010 78 M CB 0.007 32.887 32.600 0.467 0.000 1.457 78 M HN 0.256 nan 8.290 nan 0.000 0.486 79 N N 2.466 121.193 118.700 0.045 0.000 2.629 79 N HA -0.203 4.537 4.740 0.001 0.000 0.278 79 N C -1.705 173.910 175.510 0.175 0.000 1.102 79 N CA 0.734 53.808 53.050 0.041 0.000 0.759 79 N CB -0.565 37.972 38.487 0.083 0.000 0.911 79 N HN 0.409 nan 8.380 nan 0.000 0.553 80 F N -0.912 119.068 119.950 0.050 0.000 2.626 80 F HA 0.727 5.254 4.527 0.001 0.000 0.311 80 F C 0.007 175.824 175.800 0.029 0.000 1.088 80 F CA -0.651 57.356 58.000 0.012 0.000 0.949 80 F CB 0.750 39.605 39.000 -0.241 0.000 1.322 80 F HN 0.046 nan 8.300 nan 0.000 0.461 81 T N -0.294 114.449 114.554 0.315 0.000 2.952 81 T HA 0.814 5.164 4.350 0.001 0.000 0.286 81 T C -1.164 173.715 174.700 0.298 0.000 1.024 81 T CA -0.457 61.724 62.100 0.135 0.000 1.029 81 T CB 1.848 70.716 68.868 -0.000 0.000 1.094 81 T HN 1.153 nan 8.240 nan 0.000 0.515 82 Y N -1.733 118.637 120.300 0.116 0.000 2.670 82 Y HA 0.737 5.287 4.550 0.001 0.000 0.334 82 Y C -1.378 174.547 175.900 0.042 0.000 1.185 82 Y CA -1.380 56.775 58.100 0.092 0.000 1.053 82 Y CB 1.190 39.746 38.460 0.159 0.000 1.298 82 Y HN 0.941 nan 8.280 nan 0.000 0.459 83 E N 0.857 121.177 120.200 0.201 0.000 2.278 83 E HA 0.652 5.002 4.350 0.001 0.000 0.272 83 E C -1.986 174.744 176.600 0.218 0.000 0.890 83 E CA -1.139 55.342 56.400 0.135 0.000 0.770 83 E CB 2.693 32.429 29.700 0.061 0.000 1.212 83 E HN 0.509 nan 8.360 nan 0.000 0.415 84 V N 2.660 122.696 119.914 0.203 0.000 2.532 84 V HA 0.497 4.618 4.120 0.001 0.000 0.295 84 V C -0.513 175.658 176.094 0.129 0.000 1.041 84 V CA -0.560 61.815 62.300 0.126 0.000 0.926 84 V CB 0.899 32.774 31.823 0.086 0.000 0.992 84 V HN 0.894 nan 8.190 nan 0.000 0.457 85 H N 2.052 121.121 119.070 -0.001 0.000 2.930 85 H HA 0.732 5.289 4.556 0.001 0.000 0.371 85 H C -1.408 173.899 175.328 -0.035 0.000 1.169 85 H CA -1.113 54.926 56.048 -0.016 0.000 1.157 85 H CB 1.135 30.889 29.762 -0.014 0.000 1.789 85 H HN 0.464 nan 8.280 nan 0.000 0.547 86 L N 2.805 124.027 121.223 -0.002 0.000 2.349 86 L HA 0.216 4.557 4.340 0.001 0.000 0.275 86 L C 0.442 177.307 176.870 -0.009 0.000 1.115 86 L CA -1.247 53.551 54.840 -0.069 0.000 0.820 86 L CB 1.338 43.378 42.059 -0.032 0.000 1.135 86 L HN 0.603 nan 8.230 nan 0.000 0.445 87 V N 4.385 124.239 119.914 -0.099 0.000 2.625 87 V HA -0.118 4.002 4.120 0.001 0.000 0.305 87 V C 1.441 177.548 176.094 0.022 0.000 1.055 87 V CA 0.817 63.095 62.300 -0.036 0.000 1.209 87 V CB 0.923 32.681 31.823 -0.107 0.000 0.877 87 V HN 1.029 nan 8.190 nan 0.000 0.489 88 A N 5.056 127.917 122.820 0.068 0.000 1.892 88 A HA -0.171 4.150 4.320 0.001 0.000 0.218 88 A C 1.609 179.210 177.584 0.029 0.000 1.188 88 A CA 1.921 53.988 52.037 0.049 0.000 0.631 88 A CB -0.534 18.493 19.000 0.045 0.000 0.822 88 A HN 1.141 nan 8.150 nan 0.000 0.447 89 D N -2.178 118.237 120.400 0.024 0.000 2.339 89 D HA 0.287 4.928 4.640 0.001 0.000 0.217 89 D C 1.110 177.420 176.300 0.016 0.000 1.050 89 D CA 0.756 54.771 54.000 0.025 0.000 0.856 89 D CB -0.802 40.018 40.800 0.033 0.000 0.922 89 D HN 0.832 nan 8.370 nan 0.000 0.518 90 G N -0.744 108.052 108.800 -0.008 0.000 2.203 90 G HA2 -0.164 3.796 3.960 0.001 0.000 0.263 90 G HA3 -0.164 3.796 3.960 0.001 0.000 0.263 90 G C 0.391 175.257 174.900 -0.056 0.000 1.012 90 G CA 0.765 45.845 45.100 -0.034 0.000 0.749 90 G HN 0.866 nan 8.290 nan 0.000 0.512 91 K N -1.148 119.224 120.400 -0.048 0.000 2.281 91 K HA 0.886 5.207 4.320 0.001 0.000 0.242 91 K C 0.610 177.170 176.600 -0.067 0.000 0.971 91 K CA -0.257 56.031 56.287 0.002 0.000 0.834 91 K CB 0.708 33.262 32.500 0.091 0.000 1.181 91 K HN 0.157 nan 8.250 nan 0.000 0.435 92 F N 0.876 120.851 119.950 0.042 0.000 2.187 92 F HA 0.301 4.829 4.527 0.001 0.000 0.295 92 F C 1.426 177.267 175.800 0.068 0.000 1.091 92 F CA 1.450 59.468 58.000 0.030 0.000 1.308 92 F CB 0.549 39.562 39.000 0.022 0.000 1.030 92 F HN 0.912 nan 8.300 nan 0.000 0.487 93 G N 0.329 109.314 108.800 0.309 0.000 3.162 93 G HA2 0.325 4.285 3.960 0.001 0.000 0.599 93 G HA3 0.325 4.285 3.960 0.001 0.000 0.599 93 G C -0.821 174.346 174.900 0.445 0.000 1.335 93 G CA -0.612 44.684 45.100 0.327 0.000 1.091 93 G HN 0.329 nan 8.290 nan 0.000 0.570 94 T N -0.716 114.030 114.554 0.321 0.000 2.864 94 T HA 0.766 5.117 4.350 0.001 0.000 0.299 94 T C -0.443 174.112 174.700 -0.242 0.000 1.166 94 T CA -0.819 61.327 62.100 0.076 0.000 1.007 94 T CB 2.246 71.133 68.868 0.032 0.000 1.219 94 T HN 0.621 nan 8.240 nan 0.000 0.506 95 Q N 0.926 120.318 119.800 -0.679 0.000 2.274 95 Q HA 0.555 4.896 4.340 0.001 0.000 0.256 95 Q C -0.376 175.420 176.000 -0.340 0.000 0.927 95 Q CA -0.374 54.993 55.803 -0.726 0.000 0.939 95 Q CB 1.219 29.332 28.738 -1.043 0.000 1.201 95 Q HN 0.661 nan 8.270 nan 0.000 0.426 105 E N 0.958 121.103 120.200 -0.091 0.000 2.367 105 E HA 0.755 5.105 4.350 0.001 0.000 0.273 105 E C -1.206 175.349 176.600 -0.074 0.000 0.903 105 E CA -0.885 55.483 56.400 -0.054 0.000 0.764 105 E CB 0.833 30.554 29.700 0.034 0.000 1.252 105 E HN 0.921 nan 8.360 nan 0.000 0.446 106 W N 2.195 123.440 121.300 -0.090 0.000 2.210 106 W HA 0.342 5.002 4.660 0.001 0.000 0.330 106 W C 0.970 177.465 176.519 -0.041 0.000 1.334 106 W CA 0.558 57.847 57.345 -0.092 0.000 1.227 106 W CB 0.683 30.059 29.460 -0.140 0.000 1.178 106 W HN 0.911 nan 8.180 nan 0.000 0.560 107 N N 1.502 120.338 118.700 0.227 0.000 2.823 107 N HA 0.766 5.507 4.740 0.001 0.000 0.324 107 N C 0.733 176.335 175.510 0.153 0.000 1.336 107 N CA -0.009 53.128 53.050 0.144 0.000 0.861 107 N CB -0.415 38.128 38.487 0.093 0.000 1.157 107 N HN 0.651 nan 8.380 nan 0.000 0.585 108 G N -0.508 108.351 108.800 0.097 0.000 2.578 108 G HA2 -0.331 3.629 3.960 0.001 0.000 0.275 108 G HA3 -0.331 3.629 3.960 0.001 0.000 0.275 108 G C 0.689 175.608 174.900 0.031 0.000 1.271 108 G CA 0.754 45.891 45.100 0.063 0.000 0.941 108 G HN 0.656 nan 8.290 nan 0.000 0.564 109 M N -0.380 119.213 119.600 -0.011 0.000 2.229 109 M HA -0.011 4.470 4.480 0.001 0.000 0.264 109 M C 2.923 179.190 176.300 -0.055 0.000 1.063 109 M CA 1.675 56.944 55.300 -0.051 0.000 1.114 109 M CB -0.359 32.184 32.600 -0.095 0.000 1.387 109 M HN 0.508 nan 8.290 nan 0.000 0.420 110 M N 0.235 119.809 119.600 -0.044 0.000 2.080 110 M HA -0.114 4.366 4.480 0.001 0.000 0.260 110 M C 2.388 178.617 176.300 -0.118 0.000 1.068 110 M CA 1.929 57.122 55.300 -0.179 0.000 1.109 110 M CB -1.797 30.642 32.600 -0.268 0.000 1.342 110 M HN 0.408 nan 8.290 nan 0.000 0.405 111 G N -0.355 108.465 108.800 0.033 0.000 2.418 111 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 111 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 111 G C 1.489 176.407 174.900 0.030 0.000 1.158 111 G CA 0.554 45.697 45.100 0.073 0.000 0.771 111 G HN 0.535 nan 8.290 nan 0.000 0.545 112 E N -0.404 119.807 120.200 0.019 0.000 2.208 112 E HA -0.039 4.311 4.350 0.001 0.000 0.193 112 E C 2.340 178.943 176.600 0.004 0.000 0.988 112 E CA 0.400 56.817 56.400 0.028 0.000 0.828 112 E CB -0.055 29.681 29.700 0.059 0.000 0.763 112 E HN 0.382 nan 8.360 nan 0.000 0.478 113 L N 0.641 121.840 121.223 -0.040 0.000 2.109 113 L HA -0.083 4.258 4.340 0.001 0.000 0.207 113 L C 1.908 178.747 176.870 -0.052 0.000 1.086 113 L CA 1.375 56.176 54.840 -0.064 0.000 0.760 113 L CB -0.070 41.914 42.059 -0.124 0.000 0.910 113 L HN 0.056 nan 8.230 nan 0.000 0.437 114 L N -0.801 120.391 121.223 -0.052 0.000 2.179 114 L HA -0.047 4.293 4.340 0.001 0.000 0.208 114 L C 2.456 179.335 176.870 0.014 0.000 1.096 114 L CA 1.078 55.907 54.840 -0.020 0.000 0.779 114 L CB -0.627 41.425 42.059 -0.010 0.000 0.922 114 L HN 0.460 nan 8.230 nan 0.000 0.443 115 S N -0.839 114.872 115.700 0.019 0.000 2.527 115 S HA 0.116 4.587 4.470 0.001 0.000 0.222 115 S C 1.615 176.226 174.600 0.018 0.000 0.985 115 S CA 0.513 58.729 58.200 0.026 0.000 0.921 115 S CB 0.398 63.616 63.200 0.031 0.000 0.772 115 S HN 0.528 nan 8.310 nan 0.000 0.529 116 G N 1.022 109.830 108.800 0.012 0.000 2.195 116 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 116 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 116 G C 0.703 175.612 174.900 0.015 0.000 0.984 116 G CA 0.316 45.423 45.100 0.011 0.000 0.633 116 G HN 0.534 nan 8.290 nan 0.000 0.525 117 Q N 0.043 119.856 119.800 0.022 0.000 2.439 117 Q HA 0.384 4.724 4.340 0.001 0.000 0.211 117 Q C 1.183 177.241 176.000 0.096 0.000 0.978 117 Q CA 1.152 56.971 55.803 0.028 0.000 0.897 117 Q CB 0.033 28.790 28.738 0.031 0.000 0.956 117 Q HN 1.128 nan 8.270 nan 0.000 0.483 118 A N -0.385 122.480 122.820 0.074 0.000 2.572 118 A HA 0.361 4.682 4.320 0.001 0.000 0.295 118 A C -0.940 176.642 177.584 -0.004 0.000 1.072 118 A CA -0.795 51.283 52.037 0.069 0.000 0.691 118 A CB 1.379 20.402 19.000 0.039 0.000 1.291 118 A HN -0.038 nan 8.150 nan 0.000 0.404 119 D N 0.196 120.573 120.400 -0.038 0.000 2.423 119 D HA 0.206 4.847 4.640 0.001 0.000 0.208 119 D C 0.036 176.262 176.300 -0.123 0.000 1.068 119 D CA 0.937 54.896 54.000 -0.068 0.000 0.860 119 D CB 0.670 41.417 40.800 -0.087 0.000 0.992 119 D HN 0.536 nan 8.370 nan 0.000 0.504 120 M N 0.779 120.290 119.600 -0.150 0.000 2.413 120 M HA 0.335 4.815 4.480 0.001 0.000 0.287 120 M C -2.026 174.182 176.300 -0.153 0.000 1.186 120 M CA -0.472 54.723 55.300 -0.175 0.000 0.927 120 M CB 2.679 35.115 32.600 -0.273 0.000 1.715 120 M HN -0.316 nan 8.290 nan 0.000 0.478 121 I N 4.510 125.000 120.570 -0.133 0.000 2.321 121 I HA 0.401 4.572 4.170 0.001 0.000 0.291 121 I C -0.847 175.221 176.117 -0.081 0.000 0.998 121 I CA -0.823 60.408 61.300 -0.116 0.000 1.227 121 I CB 1.575 39.515 38.000 -0.099 0.000 1.368 121 I HN 0.348 nan 8.210 nan 0.000 0.466 122 V N 6.507 126.355 119.914 -0.109 0.000 2.289 122 V HA 0.787 4.907 4.120 0.001 0.000 0.272 122 V C 0.081 176.113 176.094 -0.103 0.000 1.026 122 V CA -0.180 62.056 62.300 -0.107 0.000 0.807 122 V CB 0.712 32.435 31.823 -0.166 0.000 1.044 122 V HN 0.894 nan 8.190 nan 0.000 0.443 123 A N 6.018 128.819 122.820 -0.032 0.000 2.564 123 A HA 0.866 5.187 4.320 0.001 0.000 0.291 123 A C -3.057 174.483 177.584 -0.072 0.000 1.102 123 A CA -1.044 50.951 52.037 -0.072 0.000 0.660 123 A CB 1.679 20.619 19.000 -0.100 0.000 1.283 123 A HN 0.348 nan 8.150 nan 0.000 0.430 124 P HA 0.283 nan 4.420 nan 0.000 0.237 124 P C -0.795 176.114 177.300 -0.651 0.000 1.788 124 P CA 0.127 62.502 63.100 -1.208 0.000 1.061 124 P CB -0.308 30.140 31.700 -2.086 0.000 1.967 125 L N 2.791 123.956 121.223 -0.096 0.000 2.278 125 L HA 0.280 4.621 4.340 0.001 0.000 0.287 125 L C 0.123 177.130 176.870 0.230 0.000 1.072 125 L CA 0.257 55.198 54.840 0.168 0.000 0.819 125 L CB 0.506 42.727 42.059 0.270 0.000 1.176 125 L HN 0.018 nan 8.230 nan 0.000 0.435 126 T N 6.484 121.117 114.554 0.131 0.000 2.870 126 T HA 0.320 4.670 4.350 0.001 0.000 0.300 126 T C 0.460 175.035 174.700 -0.207 0.000 0.989 126 T CA 0.062 62.152 62.100 -0.016 0.000 1.139 126 T CB -0.011 68.778 68.868 -0.132 0.000 0.920 126 T HN 0.413 nan 8.240 nan 0.000 0.537 127 I N 5.053 125.332 120.570 -0.485 0.000 2.441 127 I HA 0.300 4.471 4.170 0.001 0.000 0.287 127 I C 0.805 176.616 176.117 -0.511 0.000 1.049 127 I CA -0.209 60.515 61.300 -0.961 0.000 1.381 127 I CB 0.239 37.691 38.000 -0.913 0.000 1.409 127 I HN 0.775 nan 8.210 nan 0.000 0.523 128 N N 3.660 122.126 118.700 -0.391 0.000 2.823 128 N HA 0.241 4.982 4.740 0.001 0.000 0.251 128 N C -0.382 175.129 175.510 0.001 0.000 1.392 128 N CA -0.882 52.092 53.050 -0.128 0.000 0.864 128 N CB 0.950 39.418 38.487 -0.032 0.000 1.481 128 N HN 0.309 nan 8.380 nan 0.000 0.508 129 N N 0.994 119.717 118.700 0.039 0.000 2.069 129 N HA -0.220 4.521 4.740 0.001 0.000 0.191 129 N C 1.182 176.803 175.510 0.186 0.000 1.031 129 N CA 1.450 54.556 53.050 0.094 0.000 0.852 129 N CB -0.315 38.212 38.487 0.067 0.000 1.018 129 N HN 0.711 nan 8.380 nan 0.000 0.423 130 E N 1.195 121.530 120.200 0.225 0.000 2.058 130 E HA -0.156 4.195 4.350 0.001 0.000 0.194 130 E C 1.957 178.871 176.600 0.524 0.000 0.997 130 E CA 0.998 57.613 56.400 0.358 0.000 0.801 130 E CB 0.118 30.018 29.700 0.333 0.000 0.746 130 E HN 0.305 nan 8.360 nan 0.000 0.450 131 R N -0.169 120.591 120.500 0.433 0.000 2.075 131 R HA -0.043 4.298 4.340 0.001 0.000 0.232 131 R C 2.340 178.832 176.300 0.320 0.000 1.126 131 R CA 1.031 57.303 56.100 0.286 0.000 0.963 131 R CB -0.276 30.236 30.300 0.353 0.000 0.858 131 R HN 0.132 nan 8.270 nan 0.000 0.435 132 A N 0.803 123.878 122.820 0.425 0.000 2.225 132 A HA -0.158 4.162 4.320 0.001 0.000 0.215 132 A C 2.182 179.883 177.584 0.194 0.000 1.164 132 A CA 1.714 53.958 52.037 0.345 0.000 0.710 132 A CB -0.653 18.526 19.000 0.297 0.000 0.780 132 A HN 0.495 nan 8.150 nan 0.000 0.473 133 Q N -2.072 117.868 119.800 0.234 0.000 2.398 133 Q HA 0.076 4.417 4.340 0.001 0.000 0.204 133 Q C 1.549 177.503 176.000 -0.076 0.000 0.932 133 Q CA 1.228 57.088 55.803 0.095 0.000 0.916 133 Q CB -0.754 28.066 28.738 0.137 0.000 1.024 133 Q HN 0.872 nan 8.270 nan 0.000 0.504 134 Y N -0.896 119.413 120.300 0.016 0.000 2.535 134 Y HA 0.382 4.932 4.550 0.001 0.000 0.264 134 Y C 1.052 176.859 175.900 -0.155 0.000 1.087 134 Y CA -0.340 57.721 58.100 -0.064 0.000 1.285 134 Y CB 0.872 39.246 38.460 -0.144 0.000 1.200 134 Y HN 0.461 nan 8.280 nan 0.000 0.514 135 I N -3.595 116.941 120.570 -0.057 0.000 3.343 135 I HA 0.945 5.116 4.170 0.001 0.000 0.315 135 I C -0.487 175.530 176.117 -0.166 0.000 1.153 135 I CA -1.396 59.794 61.300 -0.183 0.000 0.952 135 I CB 1.541 39.311 38.000 -0.384 0.000 1.287 135 I HN -0.179 nan 8.210 nan 0.000 0.472 136 E N 1.793 121.877 120.200 -0.193 0.000 2.171 136 E HA 0.632 4.982 4.350 0.001 0.000 0.271 136 E C -1.947 174.556 176.600 -0.161 0.000 0.916 136 E CA -0.591 55.757 56.400 -0.086 0.000 0.774 136 E CB 1.478 31.165 29.700 -0.022 0.000 1.128 136 E HN 0.435 nan 8.360 nan 0.000 0.403 137 F N 1.367 121.327 119.950 0.017 0.000 2.425 137 F HA 0.486 5.013 4.527 0.001 0.000 0.331 137 F C 1.493 177.322 175.800 0.049 0.000 1.085 137 F CA -0.238 57.779 58.000 0.028 0.000 1.028 137 F CB 2.361 41.371 39.000 0.016 0.000 1.177 137 F HN 0.577 nan 8.300 nan 0.000 0.487 138 S N 1.121 116.985 115.700 0.273 0.000 2.661 138 S HA 0.640 5.111 4.470 0.001 0.000 0.265 138 S C 0.005 174.726 174.600 0.200 0.000 1.225 138 S CA -0.832 57.493 58.200 0.208 0.000 0.986 138 S CB 0.544 63.872 63.200 0.213 0.000 1.008 138 S HN 0.783 nan 8.310 nan 0.000 0.565 139 K N 1.233 121.734 120.400 0.168 0.000 2.355 139 K HA 0.407 4.728 4.320 0.001 0.000 0.270 139 K C -2.416 174.270 176.600 0.143 0.000 1.003 139 K CA -1.740 54.629 56.287 0.137 0.000 0.957 139 K CB -1.498 31.090 32.500 0.146 0.000 0.939 139 K HN 0.735 nan 8.250 nan 0.000 0.482 140 P HA 0.040 nan 4.420 nan 0.000 0.265 140 P C 0.018 177.364 177.300 0.076 0.000 1.193 140 P CA 0.008 63.069 63.100 -0.066 0.000 0.765 140 P CB 0.150 31.742 31.700 -0.181 0.000 0.823 141 F N 1.351 121.390 119.950 0.148 0.000 2.776 141 F HA 0.450 4.978 4.527 0.001 0.000 0.300 141 F C 0.614 176.542 175.800 0.213 0.000 1.116 141 F CA -0.284 57.826 58.000 0.183 0.000 1.375 141 F CB 0.082 39.187 39.000 0.175 0.000 1.109 141 F HN 0.169 nan 8.300 nan 0.000 0.585 142 K N -0.052 120.270 120.400 -0.131 0.000 2.583 142 K HA 0.236 4.557 4.320 0.001 0.000 0.260 142 K C -1.757 174.615 176.600 -0.381 0.000 0.931 142 K CA -0.688 55.534 56.287 -0.108 0.000 0.849 142 K CB 1.185 33.783 32.500 0.163 0.000 1.347 142 K HN -0.089 nan 8.250 nan 0.000 0.425 143 Y N 1.496 121.704 120.300 -0.154 0.000 2.326 143 Y HA 0.176 4.727 4.550 0.001 0.000 0.333 143 Y C 0.844 176.441 175.900 -0.505 0.000 1.240 143 Y CA 0.028 57.941 58.100 -0.313 0.000 1.365 143 Y CB 0.703 39.042 38.460 -0.202 0.000 1.289 143 Y HN 0.414 nan 8.280 nan 0.000 0.548 144 Q N 0.987 120.471 119.800 -0.526 0.000 2.359 144 Q HA 0.761 5.102 4.340 0.001 0.000 0.275 144 Q C -0.733 174.986 176.000 -0.468 0.000 1.082 144 Q CA -0.657 54.670 55.803 -0.793 0.000 0.849 144 Q CB 2.409 30.315 28.738 -1.387 0.000 1.377 144 Q HN 0.944 nan 8.270 nan 0.000 0.452 145 G N 0.995 109.539 108.800 -0.427 0.000 2.356 145 G HA2 0.394 4.354 3.960 0.001 0.000 0.294 145 G HA3 0.394 4.354 3.960 0.001 0.000 0.294 145 G C -1.810 172.831 174.900 -0.431 0.000 1.423 145 G CA -0.744 44.119 45.100 -0.394 0.000 0.806 145 G HN 0.496 nan 8.290 nan 0.000 0.527 146 L N -0.092 120.764 121.223 -0.613 0.000 2.330 146 L HA 0.867 5.207 4.340 0.001 0.000 0.271 146 L C 0.561 176.998 176.870 -0.721 0.000 1.013 146 L CA -0.762 53.646 54.840 -0.720 0.000 0.816 146 L CB 2.188 43.652 42.059 -0.991 0.000 1.287 146 L HN 0.721 nan 8.230 nan 0.000 0.435 147 T N 0.984 115.318 114.554 -0.366 0.000 2.654 147 T HA 0.696 5.046 4.350 0.001 0.000 0.289 147 T C -1.428 173.323 174.700 0.084 0.000 1.062 147 T CA -0.430 61.631 62.100 -0.065 0.000 1.041 147 T CB 1.444 70.311 68.868 -0.001 0.000 1.417 147 T HN 0.377 nan 8.240 nan 0.000 0.510 148 I N 2.273 122.938 120.570 0.158 0.000 2.466 148 I HA 0.489 4.659 4.170 0.001 0.000 0.289 148 I C -1.224 174.980 176.117 0.144 0.000 1.026 148 I CA -0.913 60.488 61.300 0.170 0.000 1.078 148 I CB 1.960 40.090 38.000 0.217 0.000 1.249 148 I HN 0.360 nan 8.210 nan 0.000 0.429 149 L N 8.987 130.300 121.223 0.149 0.000 2.275 149 L HA 0.758 5.099 4.340 0.001 0.000 0.288 149 L C -0.357 176.607 176.870 0.158 0.000 1.046 149 L CA -0.134 54.802 54.840 0.159 0.000 0.805 149 L CB 1.366 43.551 42.059 0.210 0.000 1.193 149 L HN 0.487 nan 8.230 nan 0.000 0.426 150 V N 1.438 121.429 119.914 0.128 0.000 3.182 150 V HA 0.660 4.780 4.120 0.001 0.000 0.308 150 V C -0.642 175.501 176.094 0.081 0.000 1.240 150 V CA -1.243 61.128 62.300 0.118 0.000 1.063 150 V CB 1.700 33.633 31.823 0.184 0.000 1.076 150 V HN 0.554 nan 8.190 nan 0.000 0.446 151 K N 1.627 122.068 120.400 0.069 0.000 2.326 151 K HA 0.241 4.562 4.320 0.001 0.000 0.275 151 K C 0.031 176.669 176.600 0.063 0.000 1.018 151 K CA -0.073 56.244 56.287 0.049 0.000 0.962 151 K CB 0.757 33.281 32.500 0.039 0.000 0.953 151 K HN 0.873 nan 8.250 nan 0.000 0.475 152 K N 0.313 120.741 120.400 0.046 0.000 2.550 152 K HA -0.097 4.224 4.320 0.001 0.000 0.280 152 K C 0.847 177.477 176.600 0.051 0.000 0.987 152 K CA 1.454 57.769 56.287 0.045 0.000 1.048 152 K CB -0.007 32.513 32.500 0.032 0.000 0.879 152 K HN 0.784 nan 8.250 nan 0.000 0.491 153 G N 2.396 111.228 108.800 0.052 0.000 2.258 153 G HA2 -0.233 3.727 3.960 0.001 0.000 0.233 153 G HA3 -0.233 3.727 3.960 0.001 0.000 0.233 153 G C 0.127 175.066 174.900 0.065 0.000 1.006 153 G CA 0.288 45.419 45.100 0.051 0.000 0.620 153 G HN 0.668 nan 8.290 nan 0.000 0.511 154 T N 2.122 116.731 114.554 0.091 0.000 2.897 154 T HA 0.619 4.969 4.350 0.001 0.000 0.294 154 T C 0.299 175.057 174.700 0.097 0.000 1.004 154 T CA 0.016 62.190 62.100 0.125 0.000 1.106 154 T CB 1.084 70.076 68.868 0.207 0.000 0.949 154 T HN 0.387 nan 8.240 nan 0.000 0.520 155 R N 2.493 123.031 120.500 0.062 0.000 2.476 155 R HA 0.548 4.889 4.340 0.001 0.000 0.305 155 R C -1.125 175.159 176.300 -0.026 0.000 0.965 155 R CA -0.803 55.312 56.100 0.024 0.000 0.867 155 R CB 1.440 31.742 30.300 0.003 0.000 1.176 155 R HN 0.403 nan 8.270 nan 0.000 0.447 156 I N 2.502 123.066 120.570 -0.009 0.000 2.499 156 I HA 0.090 4.260 4.170 0.001 0.000 0.288 156 I C 1.584 177.681 176.117 -0.034 0.000 1.048 156 I CA -0.424 60.842 61.300 -0.057 0.000 1.062 156 I CB 2.037 40.031 38.000 -0.010 0.000 1.238 156 I HN 0.719 nan 8.210 nan 0.000 0.426 157 T N 1.768 116.283 114.554 -0.066 0.000 2.995 157 T HA 0.294 4.644 4.350 0.001 0.000 0.269 157 T C 0.854 175.527 174.700 -0.044 0.000 1.091 157 T CA 0.805 62.876 62.100 -0.049 0.000 1.128 157 T CB 0.319 69.148 68.868 -0.064 0.000 0.891 157 T HN 1.031 nan 8.240 nan 0.000 0.492 158 G N 0.471 109.226 108.800 -0.076 0.000 2.320 158 G HA2 0.190 4.151 3.960 0.001 0.000 0.274 158 G HA3 0.190 4.151 3.960 0.001 0.000 0.274 158 G C -0.076 174.645 174.900 -0.298 0.000 1.324 158 G CA -0.311 44.721 45.100 -0.114 0.000 0.957 158 G HN 0.162 nan 8.290 nan 0.000 0.481 159 I N 1.015 121.225 120.570 -0.600 0.000 2.700 159 I HA 0.059 4.230 4.170 0.001 0.000 0.261 159 I C 1.567 177.483 176.117 -0.335 0.000 1.219 159 I CA 1.092 61.984 61.300 -0.680 0.000 1.463 159 I CB -0.179 37.170 38.000 -1.084 0.000 1.092 159 I HN 0.397 nan 8.210 nan 0.000 0.452 160 N N 0.390 118.944 118.700 -0.243 0.000 2.270 160 N HA -0.009 4.732 4.740 0.001 0.000 0.198 160 N C 0.114 175.540 175.510 -0.140 0.000 1.117 160 N CA 0.083 53.039 53.050 -0.156 0.000 0.845 160 N CB -0.226 38.191 38.487 -0.117 0.000 0.980 160 N HN 0.397 nan 8.380 nan 0.000 0.486 161 D N 1.599 121.898 120.400 -0.169 0.000 2.458 161 D HA 0.019 4.660 4.640 0.001 0.000 0.243 161 D C -1.510 174.695 176.300 -0.158 0.000 1.146 161 D CA -1.403 52.499 54.000 -0.163 0.000 0.877 161 D CB 1.956 42.638 40.800 -0.196 0.000 1.176 161 D HN -0.006 nan 8.370 nan 0.000 0.461 162 P HA -0.100 nan 4.420 nan 0.000 0.218 162 P C 1.158 178.383 177.300 -0.125 0.000 1.146 162 P CA 1.000 64.034 63.100 -0.109 0.000 0.813 162 P CB 0.227 31.870 31.700 -0.094 0.000 0.778 163 R N -1.529 118.851 120.500 -0.199 0.000 2.189 163 R HA 0.011 4.351 4.340 0.001 0.000 0.218 163 R C 1.601 177.813 176.300 -0.148 0.000 1.074 163 R CA 0.741 56.703 56.100 -0.230 0.000 0.991 163 R CB -0.481 29.515 30.300 -0.507 0.000 0.883 163 R HN 0.210 nan 8.270 nan 0.000 0.457 164 L N -0.417 120.676 121.223 -0.216 0.000 2.221 164 L HA 0.016 4.356 4.340 0.001 0.000 0.202 164 L C 2.933 179.752 176.870 -0.085 0.000 1.074 164 L CA 1.582 56.225 54.840 -0.327 0.000 0.795 164 L CB -0.639 41.124 42.059 -0.494 0.000 0.960 164 L HN 0.004 nan 8.230 nan 0.000 0.458 165 R N 0.206 120.662 120.500 -0.073 0.000 2.120 165 R HA -0.005 4.336 4.340 0.001 0.000 0.234 165 R C 0.718 177.037 176.300 0.031 0.000 1.123 165 R CA 1.742 57.837 56.100 -0.008 0.000 0.975 165 R CB -1.612 28.666 30.300 -0.036 0.000 0.866 165 R HN 0.594 nan 8.270 nan 0.000 0.446 166 N N 0.745 119.453 118.700 0.015 0.000 2.851 166 N HA 0.259 5.000 4.740 0.001 0.000 0.248 166 N C -2.918 172.612 175.510 0.033 0.000 1.221 166 N CA -1.397 51.669 53.050 0.026 0.000 0.847 166 N CB 2.119 40.608 38.487 0.003 0.000 1.150 166 N HN 0.335 nan 8.380 nan 0.000 0.507 167 P HA 0.158 nan 4.420 nan 0.000 0.271 167 P C -0.492 176.818 177.300 0.017 0.000 1.218 167 P CA -0.050 63.037 63.100 -0.023 0.000 0.780 167 P CB 1.367 32.943 31.700 -0.207 0.000 0.901 168 S N -1.244 114.473 115.700 0.028 0.000 2.615 168 S HA 0.466 4.936 4.470 0.001 0.000 0.269 168 S C 0.859 175.540 174.600 0.135 0.000 1.161 168 S CA 0.066 58.322 58.200 0.092 0.000 0.817 168 S CB 0.311 63.548 63.200 0.061 0.000 1.131 168 S HN 0.332 nan 8.310 nan 0.000 0.467 169 D N 0.437 120.917 120.400 0.133 0.000 2.351 169 D HA 0.029 4.670 4.640 0.001 0.000 0.216 169 D C 1.449 177.798 176.300 0.081 0.000 0.968 169 D CA 1.285 55.359 54.000 0.124 0.000 0.899 169 D CB -0.599 40.263 40.800 0.104 0.000 0.907 169 D HN 0.639 nan 8.370 nan 0.000 0.514 170 K N -1.949 118.484 120.400 0.056 0.000 2.365 170 K HA 0.137 4.458 4.320 0.001 0.000 0.199 170 K C -0.281 176.248 176.600 -0.119 0.000 1.045 170 K CA 0.286 56.573 56.287 0.000 0.000 0.962 170 K CB 0.288 32.798 32.500 0.018 0.000 0.759 170 K HN 0.490 nan 8.250 nan 0.000 0.469 171 F N 1.151 120.971 119.950 -0.217 0.000 3.090 171 F HA 0.326 4.853 4.527 0.001 0.000 0.381 171 F C -1.021 174.817 175.800 0.063 0.000 1.231 171 F CA -0.835 56.989 58.000 -0.295 0.000 1.177 171 F CB 0.770 39.674 39.000 -0.161 0.000 1.598 171 F HN -0.250 nan 8.300 nan 0.000 0.589 172 I N 6.426 127.067 120.570 0.119 0.000 2.371 172 I HA 0.210 4.381 4.170 0.001 0.000 0.290 172 I C -0.779 175.407 176.117 0.115 0.000 1.028 172 I CA -0.630 60.715 61.300 0.075 0.000 1.345 172 I CB 0.622 38.496 38.000 -0.210 0.000 1.407 172 I HN 0.496 nan 8.210 nan 0.000 0.501 173 Y N 4.946 125.418 120.300 0.286 0.000 2.545 173 Y HA 0.950 5.500 4.550 0.001 0.000 0.348 173 Y C -0.507 175.538 175.900 0.241 0.000 1.002 173 Y CA -1.031 57.191 58.100 0.205 0.000 1.039 173 Y CB 1.432 40.033 38.460 0.235 0.000 1.271 173 Y HN 0.633 nan 8.280 nan 0.000 0.467 174 A N 0.850 123.898 122.820 0.379 0.000 2.467 174 A HA 0.780 5.101 4.320 0.001 0.000 0.301 174 A C -1.086 176.722 177.584 0.374 0.000 1.126 174 A CA -0.057 52.157 52.037 0.295 0.000 0.632 174 A CB 1.223 20.381 19.000 0.264 0.000 1.331 174 A HN 1.116 nan 8.150 nan 0.000 0.482 175 T N -1.700 113.057 114.554 0.338 0.000 2.590 175 T HA 0.589 4.939 4.350 0.001 0.000 0.282 175 T C -1.382 173.538 174.700 0.367 0.000 0.989 175 T CA 0.111 62.478 62.100 0.447 0.000 1.091 175 T CB 1.065 70.142 68.868 0.348 0.000 1.460 175 T HN 1.158 nan 8.240 nan 0.000 0.499 176 V N 2.863 122.980 119.914 0.340 0.000 2.465 176 V HA 0.407 4.528 4.120 0.001 0.000 0.279 176 V C 0.296 176.540 176.094 0.250 0.000 1.045 176 V CA -0.659 61.758 62.300 0.196 0.000 0.938 176 V CB 1.063 32.904 31.823 0.031 0.000 0.986 176 V HN 0.714 nan 8.190 nan 0.000 0.467 177 K N 4.079 124.581 120.400 0.170 0.000 2.524 177 K HA 0.010 4.330 4.320 0.001 0.000 0.279 177 K C 0.616 177.323 176.600 0.178 0.000 0.993 177 K CA 0.163 56.540 56.287 0.149 0.000 1.030 177 K CB 0.063 32.613 32.500 0.083 0.000 0.891 177 K HN 0.619 nan 8.250 nan 0.000 0.488 178 Q N -1.031 118.878 119.800 0.182 0.000 2.377 178 Q HA -0.223 4.117 4.340 0.001 0.000 0.234 178 Q C 0.147 176.269 176.000 0.204 0.000 0.847 178 Q CA 1.590 57.497 55.803 0.173 0.000 1.280 178 Q CB -2.245 26.571 28.738 0.131 0.000 1.717 178 Q HN 0.881 nan 8.270 nan 0.000 0.579 179 S N -1.933 113.929 115.700 0.270 0.000 2.641 179 S HA 0.376 4.847 4.470 0.001 0.000 0.261 179 S C 1.312 176.049 174.600 0.228 0.000 1.257 179 S CA 0.145 58.531 58.200 0.311 0.000 0.983 179 S CB 1.659 65.190 63.200 0.550 0.000 0.990 179 S HN 0.209 nan 8.310 nan 0.000 0.572 180 S N -0.424 115.355 115.700 0.132 0.000 2.382 180 S HA -0.097 4.373 4.470 0.001 0.000 0.228 180 S C 1.673 176.350 174.600 0.129 0.000 1.027 180 S CA 1.259 59.495 58.200 0.060 0.000 0.991 180 S CB -0.841 62.297 63.200 -0.102 0.000 0.823 180 S HN 0.552 nan 8.310 nan 0.000 0.469 181 V N 1.717 121.728 119.914 0.162 0.000 2.307 181 V HA -0.117 4.004 4.120 0.001 0.000 0.245 181 V C 2.393 178.787 176.094 0.500 0.000 1.045 181 V CA 2.131 64.620 62.300 0.314 0.000 1.024 181 V CB -0.834 31.191 31.823 0.338 0.000 0.651 181 V HN 0.532 nan 8.190 nan 0.000 0.449 182 D N 0.228 120.880 120.400 0.419 0.000 2.149 182 D HA -0.165 4.475 4.640 0.001 0.000 0.198 182 D C 1.938 178.467 176.300 0.380 0.000 0.990 182 D CA 1.498 55.753 54.000 0.424 0.000 0.839 182 D CB -0.177 40.830 40.800 0.346 0.000 0.948 182 D HN 0.452 nan 8.370 nan 0.000 0.460 183 I N -0.578 120.159 120.570 0.278 0.000 2.252 183 I HA -0.244 3.927 4.170 0.001 0.000 0.245 183 I C 2.070 178.278 176.117 0.152 0.000 1.102 183 I CA 0.791 62.194 61.300 0.172 0.000 1.385 183 I CB -0.369 37.712 38.000 0.135 0.000 1.064 183 I HN 0.078 nan 8.210 nan 0.000 0.414 184 Y N 1.139 121.502 120.300 0.106 0.000 2.128 184 Y HA -0.295 4.255 4.550 0.001 0.000 0.284 184 Y C 2.262 178.159 175.900 -0.005 0.000 1.154 184 Y CA 1.715 59.829 58.100 0.023 0.000 1.149 184 Y CB -0.506 37.951 38.460 -0.004 0.000 0.976 184 Y HN -0.024 nan 8.280 nan 0.000 0.505 185 F N -0.083 119.961 119.950 0.157 0.000 2.171 185 F HA -0.157 4.370 4.527 0.001 0.000 0.300 185 F C 2.713 178.368 175.800 -0.242 0.000 1.090 185 F CA 1.792 59.849 58.000 0.094 0.000 1.293 185 F CB -0.395 38.828 39.000 0.371 0.000 1.013 185 F HN -0.071 nan 8.300 nan 0.000 0.486 186 R N 0.381 120.715 120.500 -0.278 0.000 2.148 186 R HA -0.062 4.278 4.340 0.001 0.000 0.227 186 R C 1.867 177.909 176.300 -0.429 0.000 1.103 186 R CA 1.048 56.650 56.100 -0.829 0.000 0.983 186 R CB -0.025 29.942 30.300 -0.555 0.000 0.874 186 R HN 0.199 nan 8.270 nan 0.000 0.451 187 R N -0.407 119.918 120.500 -0.292 0.000 2.300 187 R HA 0.083 4.423 4.340 0.001 0.000 0.199 187 R C -0.125 176.002 176.300 -0.288 0.000 0.920 187 R CA 0.099 56.048 56.100 -0.252 0.000 1.046 187 R CB 0.553 30.729 30.300 -0.208 0.000 0.984 187 R HN 0.075 nan 8.270 nan 0.000 0.493 188 Q N 1.323 120.915 119.800 -0.346 0.000 2.503 188 Q HA 0.057 4.397 4.340 0.001 0.000 0.227 188 Q C 1.459 177.361 176.000 -0.164 0.000 1.109 188 Q CA -0.062 55.554 55.803 -0.312 0.000 0.922 188 Q CB 1.251 29.722 28.738 -0.445 0.000 1.249 188 Q HN 0.078 nan 8.270 nan 0.000 0.530 189 V N 0.328 120.170 119.914 -0.121 0.000 2.317 189 V HA -0.327 3.794 4.120 0.001 0.000 0.251 189 V C 1.828 177.907 176.094 -0.024 0.000 1.065 189 V CA 2.499 64.764 62.300 -0.059 0.000 1.049 189 V CB -1.341 30.453 31.823 -0.049 0.000 0.651 189 V HN 0.644 nan 8.190 nan 0.000 0.450 190 E N 0.473 120.649 120.200 -0.040 0.000 2.463 190 E HA 0.094 4.444 4.350 0.001 0.000 0.201 190 E C 1.841 178.452 176.600 0.018 0.000 1.045 190 E CA 1.440 57.830 56.400 -0.016 0.000 0.872 190 E CB -0.679 29.000 29.700 -0.034 0.000 0.797 190 E HN 0.812 nan 8.360 nan 0.000 0.538 191 L N 0.357 121.600 121.223 0.034 0.000 2.857 191 L HA 0.100 4.441 4.340 0.001 0.000 0.249 191 L C 2.432 179.444 176.870 0.235 0.000 1.172 191 L CA 0.657 55.579 54.840 0.137 0.000 0.980 191 L CB 0.336 42.475 42.059 0.133 0.000 1.299 191 L HN 0.366 nan 8.230 nan 0.000 0.535 192 S N -0.434 115.365 115.700 0.165 0.000 2.372 192 S HA -0.288 4.183 4.470 0.001 0.000 0.227 192 S C 2.144 176.892 174.600 0.246 0.000 1.044 192 S CA 2.177 60.501 58.200 0.207 0.000 1.050 192 S CB -0.985 62.291 63.200 0.125 0.000 0.901 192 S HN 0.599 nan 8.310 nan 0.000 0.447 193 T N 0.287 114.956 114.554 0.192 0.000 2.746 193 T HA -0.007 4.343 4.350 0.001 0.000 0.267 193 T C 1.908 176.755 174.700 0.246 0.000 1.039 193 T CA 1.457 63.666 62.100 0.181 0.000 1.142 193 T CB -0.668 68.281 68.868 0.136 0.000 0.866 193 T HN 0.401 nan 8.240 nan 0.000 0.444 194 M N -0.318 119.472 119.600 0.316 0.000 2.086 194 M HA 0.031 4.512 4.480 0.001 0.000 0.261 194 M C 2.334 178.892 176.300 0.430 0.000 1.067 194 M CA 1.899 57.467 55.300 0.447 0.000 1.116 194 M CB -0.566 32.339 32.600 0.508 0.000 1.348 194 M HN 0.310 nan 8.290 nan 0.000 0.407 195 Y N 1.318 121.808 120.300 0.318 0.000 2.181 195 Y HA -0.294 4.256 4.550 0.001 0.000 0.288 195 Y C 2.665 178.658 175.900 0.155 0.000 1.146 195 Y CA 2.643 60.892 58.100 0.249 0.000 1.164 195 Y CB -0.755 37.855 38.460 0.251 0.000 0.982 195 Y HN 0.192 nan 8.280 nan 0.000 0.515 196 R N 0.028 120.582 120.500 0.090 0.000 2.127 196 R HA -0.194 4.147 4.340 0.001 0.000 0.238 196 R C 2.281 178.532 176.300 -0.081 0.000 1.134 196 R CA 1.986 58.066 56.100 -0.034 0.000 0.975 196 R CB -2.071 28.276 30.300 0.078 0.000 0.865 196 R HN 0.773 nan 8.270 nan 0.000 0.447 197 H N -0.171 118.841 119.070 -0.096 0.000 2.317 197 H HA 0.101 4.658 4.556 0.001 0.000 0.304 197 H C 2.213 177.440 175.328 -0.169 0.000 1.067 197 H CA 1.816 57.785 56.048 -0.132 0.000 1.352 197 H CB -0.104 29.535 29.762 -0.205 0.000 1.398 197 H HN 0.439 nan 8.280 nan 0.000 0.510 198 M N 0.964 120.478 119.600 -0.143 0.000 2.080 198 M HA -0.175 4.306 4.480 0.001 0.000 0.260 198 M C 2.781 178.929 176.300 -0.253 0.000 1.068 198 M CA 2.335 57.543 55.300 -0.153 0.000 1.109 198 M CB -0.561 32.010 32.600 -0.049 0.000 1.342 198 M HN 0.463 nan 8.290 nan 0.000 0.405 199 E N 1.063 121.004 120.200 -0.433 0.000 2.233 199 E HA -0.235 4.116 4.350 0.001 0.000 0.199 199 E C 2.032 178.431 176.600 -0.334 0.000 1.004 199 E CA 2.297 58.434 56.400 -0.438 0.000 0.819 199 E CB -1.225 28.111 29.700 -0.607 0.000 0.738 199 E HN 0.729 nan 8.360 nan 0.000 0.478 200 K N -0.091 120.053 120.400 -0.426 0.000 2.400 200 K HA 0.064 4.385 4.320 0.001 0.000 0.194 200 K C 1.612 177.758 176.600 -0.758 0.000 1.033 200 K CA 0.972 56.916 56.287 -0.572 0.000 1.021 200 K CB -0.266 31.827 32.500 -0.678 0.000 0.808 200 K HN 0.757 nan 8.250 nan 0.000 0.505 201 H N -0.970 117.926 119.070 -0.290 0.000 3.233 201 H HA 0.176 4.733 4.556 0.001 0.000 0.263 201 H C -0.375 174.876 175.328 -0.128 0.000 1.168 201 H CA -0.755 55.154 56.048 -0.232 0.000 1.159 201 H CB 0.213 29.831 29.762 -0.239 0.000 1.593 201 H HN 0.457 nan 8.280 nan 0.000 0.580 202 N N 1.189 119.884 118.700 -0.008 0.000 2.353 202 N HA -0.062 4.679 4.740 0.001 0.000 0.248 202 N C -0.748 174.767 175.510 0.008 0.000 1.240 202 N CA 0.452 53.553 53.050 0.086 0.000 0.862 202 N CB 0.587 39.104 38.487 0.051 0.000 1.086 202 N HN 0.081 nan 8.380 nan 0.000 0.453 203 Y N 0.702 120.966 120.300 -0.060 0.000 2.458 203 Y HA 0.139 4.690 4.550 0.001 0.000 0.322 203 Y C 1.495 177.346 175.900 -0.082 0.000 1.259 203 Y CA -0.731 57.305 58.100 -0.107 0.000 1.302 203 Y CB 0.794 39.130 38.460 -0.206 0.000 1.314 203 Y HN 0.490 nan 8.280 nan 0.000 0.509 204 E N 0.283 120.512 120.200 0.048 0.000 2.152 204 E HA -0.018 4.333 4.350 0.001 0.000 0.192 204 E C 0.021 176.636 176.600 0.025 0.000 0.983 204 E CA 0.901 57.315 56.400 0.023 0.000 0.818 204 E CB -0.034 29.665 29.700 -0.002 0.000 0.758 204 E HN 0.513 nan 8.360 nan 0.000 0.467 205 S N -2.129 113.565 115.700 -0.010 0.000 2.579 205 S HA 0.644 5.114 4.470 0.001 0.000 0.272 205 S C 0.686 175.139 174.600 -0.245 0.000 1.141 205 S CA -0.288 57.869 58.200 -0.071 0.000 0.843 205 S CB 1.759 64.936 63.200 -0.039 0.000 1.122 205 S HN -0.019 nan 8.310 nan 0.000 0.468 206 A N 1.423 124.049 122.820 -0.323 0.000 1.933 206 A HA 0.237 4.557 4.320 0.001 0.000 0.218 206 A C 2.307 179.607 177.584 -0.472 0.000 1.175 206 A CA 2.007 53.704 52.037 -0.566 0.000 0.628 206 A CB -1.602 17.119 19.000 -0.465 0.000 0.814 206 A HN 1.580 nan 8.150 nan 0.000 0.444 207 A N -0.059 122.614 122.820 -0.245 0.000 1.908 207 A HA -0.205 4.115 4.320 0.001 0.000 0.218 207 A C 1.920 179.356 177.584 -0.245 0.000 1.181 207 A CA 1.740 53.665 52.037 -0.186 0.000 0.627 207 A CB -0.534 18.413 19.000 -0.087 0.000 0.818 207 A HN 0.660 nan 8.150 nan 0.000 0.445 208 E N -0.349 119.710 120.200 -0.235 0.000 2.106 208 E HA -0.034 4.316 4.350 0.001 0.000 0.192 208 E C 2.305 178.623 176.600 -0.470 0.000 0.984 208 E CA 0.791 57.076 56.400 -0.192 0.000 0.806 208 E CB -0.269 29.433 29.700 0.003 0.000 0.750 208 E HN 0.621 nan 8.360 nan 0.000 0.458 209 A N 1.328 123.641 122.820 -0.844 0.000 1.898 209 A HA -0.153 4.167 4.320 0.001 0.000 0.216 209 A C 2.181 179.122 177.584 -1.071 0.000 1.181 209 A CA 0.994 52.147 52.037 -1.473 0.000 0.620 209 A CB -0.552 17.264 19.000 -1.974 0.000 0.819 209 A HN 0.123 nan 8.150 nan 0.000 0.442 210 I N -0.809 119.263 120.570 -0.830 0.000 2.286 210 I HA -0.270 3.900 4.170 0.001 0.000 0.248 210 I C 2.733 178.669 176.117 -0.301 0.000 1.115 210 I CA 1.727 62.770 61.300 -0.429 0.000 1.392 210 I CB -0.236 37.625 38.000 -0.231 0.000 1.065 210 I HN 0.381 nan 8.210 nan 0.000 0.418 211 Q N 1.256 120.882 119.800 -0.291 0.000 2.119 211 Q HA -0.129 4.211 4.340 0.001 0.000 0.201 211 Q C 2.153 178.032 176.000 -0.201 0.000 0.972 211 Q CA 2.022 57.710 55.803 -0.192 0.000 0.847 211 Q CB -0.272 28.379 28.738 -0.144 0.000 0.903 211 Q HN 0.489 nan 8.270 nan 0.000 0.433 212 A N -0.710 121.932 122.820 -0.298 0.000 1.972 212 A HA -0.105 4.215 4.320 0.001 0.000 0.219 212 A C 2.222 179.655 177.584 -0.251 0.000 1.169 212 A CA 1.514 53.395 52.037 -0.260 0.000 0.635 212 A CB -0.669 18.095 19.000 -0.394 0.000 0.810 212 A HN 0.266 nan 8.150 nan 0.000 0.446 213 V N 0.210 119.958 119.914 -0.276 0.000 2.358 213 V HA -0.230 3.891 4.120 0.001 0.000 0.246 213 V C 2.626 178.636 176.094 -0.140 0.000 1.047 213 V CA 2.014 64.195 62.300 -0.198 0.000 1.035 213 V CB -0.760 30.984 31.823 -0.132 0.000 0.658 213 V HN 0.511 nan 8.190 nan 0.000 0.452 214 R N 0.221 120.647 120.500 -0.124 0.000 2.115 214 R HA -0.098 4.242 4.340 0.001 0.000 0.230 214 R C 1.422 177.674 176.300 -0.080 0.000 1.111 214 R CA 1.341 57.391 56.100 -0.084 0.000 0.976 214 R CB -0.383 29.872 30.300 -0.074 0.000 0.870 214 R HN 0.520 nan 8.270 nan 0.000 0.445 215 D N 0.334 120.676 120.400 -0.097 0.000 2.328 215 D HA 0.020 4.660 4.640 0.001 0.000 0.226 215 D C -0.201 176.042 176.300 -0.095 0.000 1.066 215 D CA 0.106 54.058 54.000 -0.080 0.000 0.861 215 D CB -0.222 40.535 40.800 -0.071 0.000 0.912 215 D HN 0.128 nan 8.370 nan 0.000 0.521 216 N N -1.061 117.561 118.700 -0.130 0.000 2.741 216 N HA -0.239 4.501 4.740 0.001 0.000 0.250 216 N C 1.074 176.433 175.510 -0.251 0.000 1.115 216 N CA 1.198 54.140 53.050 -0.180 0.000 0.724 216 N CB -1.461 36.968 38.487 -0.096 0.000 1.090 216 N HN 0.422 nan 8.380 nan 0.000 0.558 217 K N -0.503 119.761 120.400 -0.227 0.000 2.352 217 K HA 0.457 4.778 4.320 0.001 0.000 0.194 217 K C 0.354 176.799 176.600 -0.258 0.000 1.038 217 K CA 0.962 57.139 56.287 -0.184 0.000 1.023 217 K CB 0.598 33.057 32.500 -0.068 0.000 0.840 217 K HN 0.261 nan 8.250 nan 0.000 0.519 218 L N 0.432 121.446 121.223 -0.349 0.000 2.409 218 L HA 0.487 4.827 4.340 0.001 0.000 0.272 218 L C 0.212 176.799 176.870 -0.472 0.000 0.980 218 L CA -0.619 54.014 54.840 -0.345 0.000 0.826 218 L CB 1.836 43.733 42.059 -0.270 0.000 1.268 218 L HN 0.328 nan 8.230 nan 0.000 0.407 219 H N 3.377 122.252 119.070 -0.325 0.000 2.448 219 H HA 0.584 5.141 4.556 0.001 0.000 0.292 219 H C 0.167 175.265 175.328 -0.383 0.000 1.035 219 H CA 0.789 56.523 56.048 -0.523 0.000 1.349 219 H CB 0.287 29.318 29.762 -1.219 0.000 1.425 219 H HN 0.608 nan 8.280 nan 0.000 0.539 220 A N 0.446 123.202 122.820 -0.106 0.000 2.459 220 A HA 0.449 4.769 4.320 0.001 0.000 0.296 220 A C -1.863 175.873 177.584 0.252 0.000 1.039 220 A CA -0.585 51.533 52.037 0.135 0.000 0.698 220 A CB 1.045 20.227 19.000 0.302 0.000 1.261 220 A HN 0.141 nan 8.150 nan 0.000 0.405 221 F N 3.457 123.442 119.950 0.058 0.000 2.427 221 F HA 0.683 5.210 4.527 0.001 0.000 0.348 221 F C -0.834 175.056 175.800 0.151 0.000 1.125 221 F CA -1.588 56.436 58.000 0.040 0.000 0.989 221 F CB 0.911 39.860 39.000 -0.086 0.000 1.165 221 F HN 0.447 nan 8.300 nan 0.000 0.442 222 I N 6.881 127.406 120.570 -0.074 0.000 2.325 222 I HA 0.240 4.410 4.170 0.001 0.000 0.291 222 I C -0.519 175.442 176.117 -0.260 0.000 1.019 222 I CA -0.069 61.197 61.300 -0.057 0.000 1.302 222 I CB 0.699 38.809 38.000 0.182 0.000 1.401 222 I HN 0.645 nan 8.210 nan 0.000 0.485 223 W N 5.035 126.001 121.300 -0.557 0.000 2.826 223 W HA 0.151 4.811 4.660 0.001 0.000 0.410 223 W C -1.232 175.114 176.519 -0.289 0.000 1.128 223 W CA -0.718 56.319 57.345 -0.513 0.000 1.176 223 W CB 1.404 30.339 29.460 -0.875 0.000 1.475 223 W HN 0.390 nan 8.180 nan 0.000 0.588 224 D N 1.024 121.073 120.400 -0.586 0.000 2.525 224 D HA -0.001 4.639 4.640 0.001 0.000 0.235 224 D C 1.476 177.700 176.300 -0.127 0.000 1.137 224 D CA 1.395 55.155 54.000 -0.401 0.000 0.868 224 D CB 1.531 42.072 40.800 -0.432 0.000 1.180 224 D HN 0.343 nan 8.370 nan 0.000 0.465 225 S N 2.948 118.577 115.700 -0.118 0.000 2.383 225 S HA -0.198 4.273 4.470 0.001 0.000 0.227 225 S C 2.021 176.663 174.600 0.070 0.000 1.026 225 S CA 0.742 58.922 58.200 -0.033 0.000 0.981 225 S CB -0.478 62.677 63.200 -0.076 0.000 0.818 225 S HN 0.568 nan 8.310 nan 0.000 0.472 226 A N 1.648 124.543 122.820 0.125 0.000 1.873 226 A HA 0.098 4.418 4.320 0.001 0.000 0.215 226 A C 2.444 180.145 177.584 0.194 0.000 1.186 226 A CA 1.588 53.733 52.037 0.180 0.000 0.616 226 A CB -1.190 18.015 19.000 0.341 0.000 0.823 226 A HN 0.450 nan 8.150 nan 0.000 0.442 227 V N 0.357 120.405 119.914 0.224 0.000 2.287 227 V HA -0.275 3.846 4.120 0.001 0.000 0.248 227 V C 2.576 178.878 176.094 0.347 0.000 1.053 227 V CA 2.036 64.523 62.300 0.311 0.000 1.027 227 V CB -0.810 31.236 31.823 0.371 0.000 0.646 227 V HN 0.560 nan 8.190 nan 0.000 0.447 228 L N 0.009 121.394 121.223 0.270 0.000 2.056 228 L HA -0.133 4.207 4.340 0.001 0.000 0.207 228 L C 3.023 179.999 176.870 0.176 0.000 1.078 228 L CA 1.854 56.826 54.840 0.220 0.000 0.749 228 L CB -1.096 41.059 42.059 0.160 0.000 0.901 228 L HN 0.528 nan 8.230 nan 0.000 0.433 229 E N 0.359 120.661 120.200 0.170 0.000 2.153 229 E HA -0.295 4.055 4.350 0.001 0.000 0.194 229 E C 1.881 178.595 176.600 0.191 0.000 0.988 229 E CA 1.513 58.003 56.400 0.151 0.000 0.811 229 E CB -0.914 28.869 29.700 0.138 0.000 0.746 229 E HN 0.471 nan 8.360 nan 0.000 0.466 230 F N 1.724 121.722 119.950 0.078 0.000 2.084 230 F HA -0.058 4.469 4.527 0.001 0.000 0.296 230 F C 2.219 178.072 175.800 0.089 0.000 1.111 230 F CA 1.949 59.997 58.000 0.080 0.000 1.224 230 F CB -0.029 39.008 39.000 0.061 0.000 0.991 230 F HN 0.112 nan 8.300 nan 0.000 0.471 231 E N 0.721 120.889 120.200 -0.053 0.000 2.118 231 E HA -0.209 4.141 4.350 0.001 0.000 0.195 231 E C 2.388 178.921 176.600 -0.112 0.000 0.992 231 E CA 1.236 57.541 56.400 -0.158 0.000 0.804 231 E CB -0.843 28.882 29.700 0.042 0.000 0.741 231 E HN 0.503 nan 8.360 nan 0.000 0.458 232 A N 1.457 124.267 122.820 -0.016 0.000 1.877 232 A HA -0.180 4.140 4.320 0.001 0.000 0.216 232 A C 2.408 179.978 177.584 -0.023 0.000 1.186 232 A CA 2.220 54.259 52.037 0.002 0.000 0.620 232 A CB -0.660 18.368 19.000 0.046 0.000 0.822 232 A HN 0.351 nan 8.150 nan 0.000 0.443 233 S N -0.434 115.249 115.700 -0.027 0.000 2.442 233 S HA -0.230 4.240 4.470 0.001 0.000 0.236 233 S C 1.806 176.366 174.600 -0.067 0.000 1.007 233 S CA 1.492 59.680 58.200 -0.020 0.000 0.965 233 S CB -0.441 62.777 63.200 0.029 0.000 0.773 233 S HN 0.713 nan 8.310 nan 0.000 0.504 234 Q N 0.793 120.501 119.800 -0.152 0.000 2.204 234 Q HA 0.179 4.520 4.340 0.001 0.000 0.198 234 Q C 0.139 176.089 176.000 -0.084 0.000 0.946 234 Q CA 0.659 56.371 55.803 -0.152 0.000 0.859 234 Q CB 0.081 28.654 28.738 -0.275 0.000 0.946 234 Q HN 0.524 nan 8.270 nan 0.000 0.474 235 K N 0.329 120.686 120.400 -0.073 0.000 2.213 235 K HA 0.230 4.551 4.320 0.001 0.000 0.270 235 K C 0.226 176.813 176.600 -0.022 0.000 1.002 235 K CA -0.548 55.714 56.287 -0.042 0.000 0.868 235 K CB 1.561 34.035 32.500 -0.043 0.000 1.093 235 K HN 0.056 nan 8.250 nan 0.000 0.454 236 c N 1.419 120.010 118.600 -0.014 0.000 2.419 236 c HA -0.107 4.463 4.570 0.001 0.000 0.281 236 c C 1.687 175.778 174.090 0.001 0.000 1.336 236 c CA 0.840 57.167 56.329 -0.004 0.000 1.770 236 c CB -0.740 41.769 42.510 -0.002 0.000 1.929 236 c HN 0.896 nan 8.230 nan 0.000 0.509 237 D N 0.071 120.469 120.400 -0.003 0.000 2.328 237 D HA 0.096 4.737 4.640 0.001 0.000 0.226 237 D C 0.373 176.678 176.300 0.008 0.000 1.066 237 D CA 0.408 54.409 54.000 0.002 0.000 0.861 237 D CB -0.099 40.698 40.800 -0.005 0.000 0.912 237 D HN 0.399 nan 8.370 nan 0.000 0.521 238 L N 0.311 121.539 121.223 0.009 0.000 2.341 238 L HA 0.643 4.984 4.340 0.001 0.000 0.267 238 L C -0.336 176.554 176.870 0.033 0.000 1.009 238 L CA -1.338 53.515 54.840 0.021 0.000 0.819 238 L CB 2.437 44.505 42.059 0.015 0.000 1.323 238 L HN -0.097 nan 8.230 nan 0.000 0.425 239 V N -2.163 117.782 119.914 0.051 0.000 3.178 239 V HA 0.733 4.854 4.120 0.001 0.000 0.302 239 V C -0.408 175.733 176.094 0.077 0.000 1.262 239 V CA -0.619 61.716 62.300 0.059 0.000 1.030 239 V CB 1.832 33.689 31.823 0.056 0.000 1.074 239 V HN 0.828 nan 8.190 nan 0.000 0.438 240 T N -0.540 114.061 114.554 0.079 0.000 2.934 240 T HA 0.807 5.157 4.350 0.001 0.000 0.283 240 T C -0.100 174.652 174.700 0.087 0.000 1.005 240 T CA -0.107 62.048 62.100 0.091 0.000 1.041 240 T CB 1.644 70.564 68.868 0.087 0.000 1.042 240 T HN 1.576 nan 8.240 nan 0.000 0.505 241 T N -0.494 114.119 114.554 0.099 0.000 2.894 241 T HA 0.659 5.009 4.350 0.001 0.000 0.309 241 T C 0.037 174.793 174.700 0.094 0.000 1.208 241 T CA 0.824 62.976 62.100 0.087 0.000 1.016 241 T CB 0.792 69.713 68.868 0.088 0.000 1.192 241 T HN 2.063 nan 8.240 nan 0.000 0.491 242 G N 0.808 109.649 108.800 0.068 0.000 2.795 242 G HA2 0.360 4.321 3.960 0.001 0.000 0.664 242 G HA3 0.360 4.321 3.960 0.001 0.000 0.664 242 G C -0.318 174.633 174.900 0.084 0.000 1.381 242 G CA 0.274 45.413 45.100 0.065 0.000 0.853 242 G HN 1.299 nan 8.290 nan 0.000 0.545 243 E N 0.222 120.469 120.200 0.079 0.000 2.343 243 E HA 0.639 4.989 4.350 0.001 0.000 0.269 243 E C 1.069 177.776 176.600 0.179 0.000 1.047 243 E CA -0.056 56.395 56.400 0.085 0.000 0.874 243 E CB 0.543 30.271 29.700 0.048 0.000 1.033 243 E HN 1.036 nan 8.360 nan 0.000 0.409 244 L N 1.251 122.543 121.223 0.116 0.000 2.467 244 L HA 0.578 4.918 4.340 0.001 0.000 0.270 244 L C 0.115 177.090 176.870 0.175 0.000 1.205 244 L CA -0.109 54.780 54.840 0.083 0.000 0.828 244 L CB -0.048 41.982 42.059 -0.048 0.000 1.101 244 L HN 0.834 nan 8.230 nan 0.000 0.479 245 F N -1.260 118.640 119.950 -0.084 0.000 2.650 245 F HA 0.717 5.244 4.527 0.001 0.000 0.320 245 F C 0.139 175.835 175.800 -0.173 0.000 1.091 245 F CA -1.764 56.174 58.000 -0.104 0.000 0.962 245 F CB 0.748 39.710 39.000 -0.063 0.000 1.363 245 F HN 0.478 nan 8.300 nan 0.000 0.482 246 F N 0.607 120.536 119.950 -0.035 0.000 2.797 246 F HA -0.089 4.439 4.527 0.001 0.000 0.273 246 F C -0.042 175.552 175.800 -0.343 0.000 1.020 246 F CA 0.269 58.104 58.000 -0.275 0.000 0.961 246 F CB -2.281 36.382 39.000 -0.561 0.000 1.020 246 F HN 0.714 nan 8.300 nan 0.000 0.840 247 R N 0.940 121.293 120.500 -0.246 0.000 2.560 247 R HA 0.872 5.213 4.340 0.001 0.000 0.270 247 R C 0.603 176.736 176.300 -0.278 0.000 1.074 247 R CA 0.509 56.447 56.100 -0.271 0.000 1.140 247 R CB 1.651 31.814 30.300 -0.229 0.000 1.073 247 R HN 1.310 nan 8.270 nan 0.000 0.527 248 S N -1.537 113.976 115.700 -0.311 0.000 3.319 248 S HA 0.691 5.162 4.470 0.001 0.000 0.310 248 S C -1.201 173.212 174.600 -0.311 0.000 1.223 248 S CA 0.026 58.046 58.200 -0.301 0.000 1.189 248 S CB 1.063 64.055 63.200 -0.348 0.000 1.514 248 S HN 0.776 nan 8.310 nan 0.000 0.554 249 G N 0.180 108.738 108.800 -0.404 0.000 2.684 249 G HA2 0.661 4.622 3.960 0.001 0.000 0.290 249 G HA3 0.661 4.622 3.960 0.001 0.000 0.290 249 G C -2.189 172.361 174.900 -0.582 0.000 1.425 249 G CA -0.462 44.364 45.100 -0.455 0.000 0.822 249 G HN 0.352 nan 8.290 nan 0.000 0.482 250 F N 0.141 119.757 119.950 -0.556 0.000 2.443 250 F HA 0.792 5.319 4.527 0.001 0.000 0.335 250 F C 0.812 176.113 175.800 -0.832 0.000 1.104 250 F CA -0.840 56.724 58.000 -0.727 0.000 1.013 250 F CB 2.315 40.688 39.000 -1.046 0.000 1.136 250 F HN 0.681 nan 8.300 nan 0.000 0.470 251 G N 2.796 111.543 108.800 -0.089 0.000 2.660 251 G HA2 0.582 4.542 3.960 0.001 0.000 0.294 251 G HA3 0.582 4.542 3.960 0.001 0.000 0.294 251 G C -1.373 173.814 174.900 0.479 0.000 1.369 251 G CA -0.829 44.394 45.100 0.206 0.000 0.912 251 G HN 0.339 nan 8.290 nan 0.000 0.479 252 I N 1.248 122.093 120.570 0.458 0.000 2.588 252 I HA 0.292 4.462 4.170 0.001 0.000 0.283 252 I C 1.189 177.366 176.117 0.100 0.000 1.119 252 I CA -0.009 61.444 61.300 0.255 0.000 1.419 252 I CB 0.627 38.723 38.000 0.161 0.000 1.394 252 I HN 0.472 nan 8.210 nan 0.000 0.562 253 G N 6.996 115.771 108.800 -0.043 0.000 2.356 253 G HA2 0.696 4.657 3.960 0.001 0.000 0.322 253 G HA3 0.696 4.657 3.960 0.001 0.000 0.322 253 G C -0.582 174.203 174.900 -0.191 0.000 1.125 253 G CA -0.558 44.387 45.100 -0.257 0.000 0.885 253 G HN 0.531 nan 8.290 nan 0.000 0.467 254 M N 0.833 120.309 119.600 -0.207 0.000 2.520 254 M HA 0.420 4.900 4.480 0.001 0.000 0.283 254 M C 0.040 176.268 176.300 -0.120 0.000 1.237 254 M CA -0.807 54.424 55.300 -0.116 0.000 0.885 254 M CB 2.914 35.495 32.600 -0.033 0.000 1.727 254 M HN 0.384 nan 8.290 nan 0.000 0.468 255 R N 0.911 121.368 120.500 -0.070 0.000 2.738 255 R HA 0.173 4.514 4.340 0.001 0.000 0.268 255 R C 0.848 177.124 176.300 -0.040 0.000 1.062 255 R CA -0.369 55.696 56.100 -0.059 0.000 1.158 255 R CB 0.570 30.854 30.300 -0.028 0.000 1.046 255 R HN 0.541 nan 8.270 nan 0.000 0.493 256 K N 1.489 121.866 120.400 -0.038 0.000 2.074 256 K HA -0.189 4.132 4.320 0.001 0.000 0.209 256 K C 1.411 178.001 176.600 -0.017 0.000 1.048 256 K CA 2.338 58.609 56.287 -0.027 0.000 0.926 256 K CB -0.474 32.010 32.500 -0.026 0.000 0.713 256 K HN 0.848 nan 8.250 nan 0.000 0.444 257 D N 1.032 121.423 120.400 -0.015 0.000 2.370 257 D HA 0.044 4.684 4.640 0.001 0.000 0.230 257 D C 0.389 176.677 176.300 -0.020 0.000 1.143 257 D CA 0.017 54.006 54.000 -0.018 0.000 0.834 257 D CB 0.018 40.808 40.800 -0.017 0.000 0.944 257 D HN 0.034 nan 8.370 nan 0.000 0.504 258 S N 0.387 116.086 115.700 -0.002 0.000 2.531 258 S HA 0.332 4.803 4.470 0.001 0.000 0.279 258 S C -1.654 172.914 174.600 -0.054 0.000 1.305 258 S CA -0.881 57.333 58.200 0.023 0.000 1.058 258 S CB 1.467 64.729 63.200 0.103 0.000 0.899 258 S HN 0.141 nan 8.310 nan 0.000 0.493 259 P HA 0.210 nan 4.420 nan 0.000 0.249 259 P C -0.160 176.865 177.300 -0.458 0.000 1.229 259 P CA 0.298 63.162 63.100 -0.392 0.000 0.788 259 P CB 0.073 31.427 31.700 -0.577 0.000 1.072 260 W N -0.403 120.871 121.300 -0.043 0.000 3.114 260 W HA 0.203 4.863 4.660 0.001 0.000 0.279 260 W C 2.391 178.901 176.519 -0.015 0.000 1.277 260 W CA 0.419 57.740 57.345 -0.039 0.000 1.630 260 W CB -0.889 28.510 29.460 -0.100 0.000 1.087 260 W HN -0.199 nan 8.180 nan 0.000 0.637 261 K N 1.238 121.730 120.400 0.154 0.000 2.001 261 K HA -0.299 4.021 4.320 0.001 0.000 0.223 261 K C 1.945 178.607 176.600 0.103 0.000 1.055 261 K CA 3.358 59.710 56.287 0.108 0.000 0.965 261 K CB -1.573 30.963 32.500 0.061 0.000 0.730 261 K HN 0.333 nan 8.250 nan 0.000 0.449 262 Q N -0.408 119.433 119.800 0.069 0.000 2.096 262 Q HA -0.285 4.056 4.340 0.001 0.000 0.208 262 Q C 2.472 178.524 176.000 0.087 0.000 0.993 262 Q CA 3.334 59.175 55.803 0.063 0.000 0.862 262 Q CB -2.135 26.622 28.738 0.033 0.000 0.915 262 Q HN 1.092 nan 8.270 nan 0.000 0.416 263 N N -0.218 118.548 118.700 0.109 0.000 2.244 263 N HA -0.004 4.736 4.740 0.001 0.000 0.183 263 N C 2.245 177.848 175.510 0.154 0.000 1.016 263 N CA 1.673 54.805 53.050 0.137 0.000 0.866 263 N CB -0.571 38.030 38.487 0.189 0.000 0.980 263 N HN 0.454 nan 8.380 nan 0.000 0.430 264 V N 0.757 120.775 119.914 0.174 0.000 2.261 264 V HA -0.190 3.930 4.120 0.001 0.000 0.246 264 V C 2.628 178.802 176.094 0.134 0.000 1.047 264 V CA 2.147 64.539 62.300 0.154 0.000 1.015 264 V CB -0.587 31.324 31.823 0.147 0.000 0.642 264 V HN 0.581 nan 8.190 nan 0.000 0.446 265 S N -0.107 115.671 115.700 0.131 0.000 2.382 265 S HA -0.172 4.298 4.470 0.001 0.000 0.228 265 S C 2.205 176.875 174.600 0.116 0.000 1.027 265 S CA 1.843 60.121 58.200 0.130 0.000 0.991 265 S CB -0.650 62.620 63.200 0.117 0.000 0.823 265 S HN 0.607 nan 8.310 nan 0.000 0.469 266 L N 0.942 122.225 121.223 0.099 0.000 2.017 266 L HA 0.016 4.356 4.340 0.001 0.000 0.208 266 L C 2.635 179.551 176.870 0.077 0.000 1.073 266 L CA 2.634 57.525 54.840 0.084 0.000 0.745 266 L CB -1.938 40.163 42.059 0.071 0.000 0.894 266 L HN 0.524 nan 8.230 nan 0.000 0.432 267 S N -1.128 114.616 115.700 0.074 0.000 2.356 267 S HA -0.160 4.311 4.470 0.001 0.000 0.223 267 S C 2.175 176.802 174.600 0.046 0.000 1.032 267 S CA 1.618 59.844 58.200 0.042 0.000 1.005 267 S CB -0.521 62.698 63.200 0.033 0.000 0.867 267 S HN 0.629 nan 8.310 nan 0.000 0.449 268 I N 1.571 122.188 120.570 0.079 0.000 2.179 268 I HA -0.192 3.978 4.170 0.001 0.000 0.242 268 I C 2.961 179.140 176.117 0.103 0.000 1.088 268 I CA 1.448 62.795 61.300 0.078 0.000 1.357 268 I CB -0.806 37.287 38.000 0.155 0.000 1.051 268 I HN 0.403 nan 8.210 nan 0.000 0.409 269 L N 0.906 122.229 121.223 0.167 0.000 2.042 269 L HA -0.222 4.118 4.340 0.001 0.000 0.210 269 L C 2.978 179.947 176.870 0.166 0.000 1.076 269 L CA 2.940 57.904 54.840 0.208 0.000 0.749 269 L CB -2.207 39.941 42.059 0.147 0.000 0.893 269 L HN 0.411 nan 8.230 nan 0.000 0.432 270 K N -0.940 119.522 120.400 0.104 0.000 2.057 270 K HA -0.144 4.176 4.320 0.001 0.000 0.207 270 K C 2.426 179.078 176.600 0.088 0.000 1.049 270 K CA 1.708 58.042 56.287 0.079 0.000 0.931 270 K CB -1.396 31.127 32.500 0.038 0.000 0.714 270 K HN 0.680 nan 8.250 nan 0.000 0.440 271 S N 0.137 115.881 115.700 0.073 0.000 2.399 271 S HA -0.118 4.352 4.470 0.001 0.000 0.231 271 S C 1.910 176.591 174.600 0.136 0.000 1.022 271 S CA 0.725 59.001 58.200 0.128 0.000 0.983 271 S CB -0.341 62.974 63.200 0.191 0.000 0.803 271 S HN 0.661 nan 8.310 nan 0.000 0.480 272 H N 0.965 120.124 119.070 0.149 0.000 2.462 272 H HA 0.066 4.623 4.556 0.001 0.000 0.292 272 H C 2.528 177.917 175.328 0.101 0.000 1.049 272 H CA 1.598 57.718 56.048 0.119 0.000 1.334 272 H CB -0.158 29.661 29.762 0.094 0.000 1.404 272 H HN 0.671 nan 8.280 nan 0.000 0.544 273 E N 1.367 121.694 120.200 0.212 0.000 2.276 273 E HA -0.041 4.309 4.350 0.001 0.000 0.193 273 E C 1.491 178.160 176.600 0.115 0.000 0.983 273 E CA 0.675 57.161 56.400 0.142 0.000 0.861 273 E CB -0.734 29.034 29.700 0.113 0.000 0.817 273 E HN 0.865 nan 8.360 nan 0.000 0.485 274 N N -1.351 117.420 118.700 0.119 0.000 2.322 274 N HA 0.268 5.009 4.740 0.001 0.000 0.194 274 N C 1.450 177.032 175.510 0.120 0.000 1.126 274 N CA 0.447 53.558 53.050 0.102 0.000 0.845 274 N CB 0.827 39.363 38.487 0.081 0.000 0.976 274 N HN 0.456 nan 8.380 nan 0.000 0.475 275 G N 0.930 109.812 108.800 0.136 0.000 2.179 275 G HA2 -0.364 3.596 3.960 0.001 0.000 0.260 275 G HA3 -0.364 3.596 3.960 0.001 0.000 0.260 275 G C 0.277 175.252 174.900 0.125 0.000 0.977 275 G CA 0.266 45.438 45.100 0.119 0.000 0.641 275 G HN 0.432 nan 8.290 nan 0.000 0.533 276 F N 1.125 121.080 119.950 0.010 0.000 2.102 276 F HA 0.056 4.584 4.527 0.001 0.000 0.298 276 F C 2.597 178.374 175.800 -0.039 0.000 1.105 276 F CA 2.456 60.441 58.000 -0.025 0.000 1.239 276 F CB -0.134 38.836 39.000 -0.050 0.000 0.991 276 F HN 0.183 nan 8.300 nan 0.000 0.474 277 M N 0.198 119.727 119.600 -0.119 0.000 2.175 277 M HA -0.160 4.321 4.480 0.001 0.000 0.264 277 M C 2.043 178.311 176.300 -0.053 0.000 1.063 277 M CA 1.450 56.647 55.300 -0.173 0.000 1.119 277 M CB -1.374 31.215 32.600 -0.020 0.000 1.377 277 M HN 0.271 nan 8.290 nan 0.000 0.415 278 E N 0.299 120.517 120.200 0.031 0.000 2.110 278 E HA -0.193 4.158 4.350 0.001 0.000 0.193 278 E C 1.594 178.197 176.600 0.004 0.000 0.988 278 E CA 1.031 57.471 56.400 0.067 0.000 0.804 278 E CB -0.049 29.701 29.700 0.083 0.000 0.745 278 E HN 0.494 nan 8.360 nan 0.000 0.458 279 D N 0.875 121.226 120.400 -0.083 0.000 2.097 279 D HA -0.129 4.511 4.640 0.001 0.000 0.197 279 D C 2.163 178.371 176.300 -0.155 0.000 0.984 279 D CA 0.766 54.697 54.000 -0.113 0.000 0.826 279 D CB -0.210 40.509 40.800 -0.136 0.000 0.973 279 D HN 0.161 nan 8.370 nan 0.000 0.460 280 L N 0.959 121.997 121.223 -0.308 0.000 2.042 280 L HA -0.187 4.154 4.340 0.001 0.000 0.210 280 L C 2.286 179.231 176.870 0.125 0.000 1.076 280 L CA 1.118 55.800 54.840 -0.263 0.000 0.749 280 L CB -0.329 41.190 42.059 -0.901 0.000 0.893 280 L HN 0.016 nan 8.230 nan 0.000 0.432 281 D N 0.400 120.921 120.400 0.200 0.000 2.097 281 D HA -0.204 4.437 4.640 0.001 0.000 0.195 281 D C 2.294 178.706 176.300 0.186 0.000 0.989 281 D CA 1.986 56.186 54.000 0.333 0.000 0.827 281 D CB 0.367 41.331 40.800 0.274 0.000 0.966 281 D HN 0.282 nan 8.370 nan 0.000 0.456 282 K N 0.206 120.655 120.400 0.082 0.000 2.097 282 K HA -0.100 4.221 4.320 0.001 0.000 0.206 282 K C 2.206 178.789 176.600 -0.028 0.000 1.049 282 K CA 1.794 58.099 56.287 0.031 0.000 0.933 282 K CB -1.299 31.201 32.500 0.001 0.000 0.717 282 K HN 0.182 nan 8.250 nan 0.000 0.442 283 T N -0.982 113.504 114.554 -0.114 0.000 2.812 283 T HA -0.061 4.290 4.350 0.001 0.000 0.264 283 T C 1.661 176.099 174.700 -0.437 0.000 1.042 283 T CA 1.362 63.243 62.100 -0.366 0.000 1.140 283 T CB -0.215 68.281 68.868 -0.620 0.000 0.870 283 T HN 0.784 nan 8.240 nan 0.000 0.445 284 W N 0.102 121.444 121.300 0.070 0.000 2.842 284 W HA 0.322 4.982 4.660 0.001 0.000 0.267 284 W C 2.127 178.685 176.519 0.065 0.000 1.219 284 W CA -0.396 57.002 57.345 0.088 0.000 1.458 284 W CB -0.545 28.974 29.460 0.099 0.000 1.006 284 W HN -0.105 nan 8.180 nan 0.000 0.603 285 V N 1.358 121.438 119.914 0.277 0.000 2.255 285 V HA -0.123 3.997 4.120 0.001 0.000 0.247 285 V C 1.524 177.781 176.094 0.272 0.000 1.051 285 V CA 2.325 64.740 62.300 0.192 0.000 1.018 285 V CB -1.371 30.550 31.823 0.163 0.000 0.641 285 V HN 0.161 nan 8.190 nan 0.000 0.445 286 R N -2.275 118.361 120.500 0.228 0.000 2.621 286 R HA 0.673 5.014 4.340 0.001 0.000 0.292 286 R C -0.568 175.836 176.300 0.173 0.000 0.969 286 R CA -0.113 56.115 56.100 0.213 0.000 0.887 286 R CB 0.022 30.404 30.300 0.136 0.000 1.180 286 R HN 0.498 nan 8.270 nan 0.000 0.450 287 Y N 1.168 121.567 120.300 0.164 0.000 2.627 287 Y HA 0.480 5.031 4.550 0.001 0.000 0.347 287 Y C 1.683 177.617 175.900 0.058 0.000 1.099 287 Y CA 0.280 58.448 58.100 0.113 0.000 1.408 287 Y CB -0.575 37.952 38.460 0.111 0.000 1.247 287 Y HN 1.667 nan 8.280 nan 0.000 0.506 288 Q N 0.912 120.738 119.800 0.044 0.000 2.564 288 Q HA -0.190 4.150 4.340 0.001 0.000 0.234 288 Q C 0.858 176.872 176.000 0.024 0.000 1.112 288 Q CA 4.401 60.221 55.803 0.027 0.000 1.012 288 Q CB -1.557 27.190 28.738 0.015 0.000 0.979 288 Q HN 2.455 nan 8.270 nan 0.000 0.557 289 E N -1.299 118.913 120.200 0.019 0.000 2.299 289 E HA 0.641 4.992 4.350 0.001 0.000 0.265 289 E C 0.293 176.897 176.600 0.007 0.000 0.911 289 E CA -0.328 56.080 56.400 0.013 0.000 0.789 289 E CB 0.990 30.696 29.700 0.010 0.000 1.246 289 E HN 1.701 nan 8.360 nan 0.000 0.427 290 c N 0.941 119.542 118.600 0.002 0.000 2.563 290 c HA 0.886 5.456 4.570 0.001 0.000 0.358 290 c C -0.079 174.009 174.090 -0.005 0.000 1.336 290 c CA 0.089 56.413 56.329 -0.007 0.000 2.454 290 c CB 0.058 42.564 42.510 -0.007 0.000 2.448 290 c HN 0.976 nan 8.230 nan 0.000 0.670 291 D N 0.000 120.394 120.400 -0.010 0.000 6.856 291 D HA 0.000 4.641 4.640 0.001 0.000 0.175 291 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 291 D CB 0.000 40.801 40.800 0.002 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683