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 2wws_1_A DATA FIRST_RESID 28 DATA SEQUENCE QSPAIVLPFQ FEATTFGTAE TAAQVSLQTA DPITKLTAPY RHAQIVECKA DATA SEQUENCE ILTPTDLAVS NPLTVYLAWV PANSPATPTQ ILRVYGGQSF VLGGAISAAK DATA SEQUENCE TIEVPLNLDS VNRMLKDSVT YTDTPKLLAY SRAPTNPSKI PTASIQISGR DATA SEQUENCE IRLSKPMLIA N 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.988 176.000 -0.019 0.000 1.003 28 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 28 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 29 S N 0.160 115.850 115.700 -0.016 0.000 2.806 29 S HA 0.751 5.221 4.470 0.000 0.000 0.306 29 S C -2.589 172.016 174.600 0.008 0.000 1.167 29 S CA -1.255 56.940 58.200 -0.008 0.000 0.847 29 S CB 1.035 64.224 63.200 -0.018 0.000 1.216 29 S HN 0.081 nan 8.310 nan 0.000 0.532 30 P HA 0.442 nan 4.420 nan 0.000 0.265 30 P C -1.617 175.709 177.300 0.044 0.000 1.222 30 P CA 0.110 63.227 63.100 0.029 0.000 0.767 30 P CB 0.477 32.197 31.700 0.034 0.000 0.801 31 A N 3.713 126.554 122.820 0.035 0.000 2.454 31 A HA 0.787 5.107 4.320 0.000 0.000 0.302 31 A C -1.242 176.349 177.584 0.012 0.000 1.079 31 A CA -0.655 51.401 52.037 0.031 0.000 0.731 31 A CB 1.542 20.557 19.000 0.024 0.000 1.299 31 A HN 0.546 nan 8.150 nan 0.000 0.413 32 I N 1.804 122.362 120.570 -0.020 0.000 2.582 32 I HA 0.558 4.728 4.170 0.000 0.000 0.292 32 I C -1.519 174.552 176.117 -0.077 0.000 1.066 32 I CA -0.658 60.623 61.300 -0.031 0.000 1.053 32 I CB 1.983 39.979 38.000 -0.007 0.000 1.241 32 I HN 0.369 nan 8.210 nan 0.000 0.421 33 V N 7.786 127.672 119.914 -0.045 0.000 2.370 33 V HA 0.467 4.587 4.120 0.000 0.000 0.283 33 V C -0.042 176.036 176.094 -0.028 0.000 1.023 33 V CA -0.497 61.775 62.300 -0.047 0.000 0.857 33 V CB 1.536 33.346 31.823 -0.021 0.000 0.985 33 V HN 0.582 nan 8.190 nan 0.000 0.443 34 L N 5.302 126.504 121.223 -0.034 0.000 2.371 34 L HA 0.879 5.219 4.340 0.000 0.000 0.262 34 L C -2.804 174.111 176.870 0.074 0.000 1.006 34 L CA -1.998 52.849 54.840 0.011 0.000 0.818 34 L CB 2.700 44.759 42.059 -0.001 0.000 1.354 34 L HN 0.337 nan 8.230 nan 0.000 0.415 35 P HA 0.468 nan 4.420 nan 0.000 0.278 35 P C -1.420 176.075 177.300 0.325 0.000 1.258 35 P CA -0.212 63.019 63.100 0.218 0.000 0.811 35 P CB 1.434 33.200 31.700 0.110 0.000 1.063 36 F N -2.268 117.714 119.950 0.054 0.000 2.668 36 F HA 0.676 5.203 4.527 0.000 0.000 0.309 36 F C -1.568 174.315 175.800 0.138 0.000 1.117 36 F CA -1.033 57.025 58.000 0.097 0.000 0.951 36 F CB 2.096 41.161 39.000 0.109 0.000 1.323 36 F HN 0.371 nan 8.300 nan 0.000 0.451 37 Q N 3.241 123.011 119.800 -0.051 0.000 2.429 37 Q HA 0.461 4.801 4.340 0.000 0.000 0.247 37 Q C -2.327 173.745 176.000 0.119 0.000 0.915 37 Q CA -0.616 55.080 55.803 -0.178 0.000 0.971 37 Q CB 2.361 30.991 28.738 -0.179 0.000 1.468 37 Q HN 0.838 nan 8.270 nan 0.000 0.439 38 F N 0.529 120.439 119.950 -0.067 0.000 2.626 38 F HA 0.639 5.166 4.527 0.000 0.000 0.311 38 F C -0.949 174.843 175.800 -0.014 0.000 1.088 38 F CA -1.155 56.845 58.000 0.000 0.000 0.949 38 F CB 1.016 40.056 39.000 0.066 0.000 1.322 38 F HN 0.440 nan 8.300 nan 0.000 0.461 39 E N 1.319 121.491 120.200 -0.047 0.000 2.227 39 E HA 0.666 5.016 4.350 0.000 0.000 0.282 39 E C -0.282 176.265 176.600 -0.088 0.000 1.015 39 E CA -0.548 55.755 56.400 -0.162 0.000 0.823 39 E CB 1.901 31.550 29.700 -0.085 0.000 1.081 39 E HN 0.897 nan 8.360 nan 0.000 0.396 40 A N 3.946 126.646 122.820 -0.201 0.000 1.942 40 A HA 0.174 4.494 4.320 0.000 0.000 0.209 40 A C 0.750 178.282 177.584 -0.086 0.000 1.214 40 A CA 0.770 52.773 52.037 -0.057 0.000 0.686 40 A CB 0.220 19.166 19.000 -0.090 0.000 0.871 40 A HN 0.633 nan 8.150 nan 0.000 0.460 41 T N -1.556 112.876 114.554 -0.202 0.000 2.865 41 T HA 0.578 4.928 4.350 0.000 0.000 0.294 41 T C -0.954 173.432 174.700 -0.523 0.000 1.119 41 T CA -0.147 61.747 62.100 -0.342 0.000 1.007 41 T CB 1.841 70.461 68.868 -0.413 0.000 1.225 41 T HN 0.158 nan 8.240 nan 0.000 0.515 42 T N 1.034 115.194 114.554 -0.656 0.000 2.916 42 T HA 0.728 5.078 4.350 0.000 0.000 0.298 42 T C -1.765 172.512 174.700 -0.706 0.000 1.031 42 T CA -0.518 61.231 62.100 -0.584 0.000 0.993 42 T CB 0.296 69.005 68.868 -0.264 0.000 1.045 42 T HN 0.315 nan 8.240 nan 0.000 0.454 43 F N 1.823 121.734 119.950 -0.064 0.000 2.575 43 F HA 0.764 5.291 4.527 0.000 0.000 0.330 43 F C 1.582 177.340 175.800 -0.071 0.000 1.056 43 F CA 0.083 58.036 58.000 -0.079 0.000 0.964 43 F CB 1.787 40.726 39.000 -0.102 0.000 1.258 43 F HN 0.845 nan 8.300 nan 0.000 0.484 44 G N -0.079 108.804 108.800 0.138 0.000 2.308 44 G HA2 -0.345 3.615 3.960 0.000 0.000 0.221 44 G HA3 -0.345 3.615 3.960 0.000 0.000 0.221 44 G C 1.203 176.112 174.900 0.017 0.000 1.032 44 G CA 0.485 45.613 45.100 0.046 0.000 0.623 44 G HN 0.867 nan 8.290 nan 0.000 0.506 45 T N 0.153 114.713 114.554 0.011 0.000 2.915 45 T HA 0.529 4.879 4.350 0.000 0.000 0.269 45 T C 0.978 175.679 174.700 0.001 0.000 1.071 45 T CA 2.898 64.997 62.100 -0.002 0.000 1.132 45 T CB -0.340 68.519 68.868 -0.014 0.000 0.878 45 T HN 2.141 nan 8.240 nan 0.000 0.479 46 A N -0.037 122.788 122.820 0.008 0.000 2.415 46 A HA 0.480 4.800 4.320 0.000 0.000 0.294 46 A C -0.935 176.654 177.584 0.009 0.000 1.019 46 A CA -0.613 51.428 52.037 0.006 0.000 0.603 46 A CB 0.078 19.084 19.000 0.009 0.000 1.382 46 A HN 0.342 nan 8.150 nan 0.000 0.483 47 E N 0.784 120.987 120.200 0.005 0.000 2.498 47 E HA 0.317 4.667 4.350 0.000 0.000 0.252 47 E C -0.630 175.997 176.600 0.044 0.000 1.025 47 E CA 0.627 57.023 56.400 -0.006 0.000 0.938 47 E CB 0.237 29.959 29.700 0.038 0.000 0.947 47 E HN 0.448 nan 8.360 nan 0.000 0.478 48 T N 3.766 118.348 114.554 0.047 0.000 2.779 48 T HA 0.566 4.916 4.350 0.000 0.000 0.280 48 T C -0.572 174.263 174.700 0.224 0.000 0.987 48 T CA -0.378 61.807 62.100 0.142 0.000 0.966 48 T CB 1.519 70.522 68.868 0.225 0.000 0.933 48 T HN 0.500 nan 8.240 nan 0.000 0.442 49 A N 2.415 125.392 122.820 0.262 0.000 3.370 49 A HA 0.737 5.057 4.320 0.000 0.000 0.295 49 A C 0.221 177.921 177.584 0.194 0.000 1.030 49 A CA -0.627 51.624 52.037 0.357 0.000 0.883 49 A CB -0.008 19.221 19.000 0.383 0.000 1.191 49 A HN 0.948 nan 8.150 nan 0.000 0.507 50 A N 0.952 123.871 122.820 0.165 0.000 2.269 50 A HA 0.786 5.106 4.320 0.000 0.000 0.319 50 A C -0.044 177.593 177.584 0.089 0.000 1.110 50 A CA -0.509 51.586 52.037 0.096 0.000 0.847 50 A CB 0.524 19.553 19.000 0.048 0.000 1.161 50 A HN 0.947 nan 8.150 nan 0.000 0.497 51 Q N 0.190 120.030 119.800 0.066 0.000 2.350 51 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 51 Q C -1.060 174.981 176.000 0.068 0.000 0.951 51 Q CA -0.849 54.990 55.803 0.060 0.000 0.751 51 Q CB 0.986 29.761 28.738 0.063 0.000 1.296 51 Q HN 0.753 nan 8.270 nan 0.000 0.453 52 V N 0.097 120.052 119.914 0.070 0.000 2.567 52 V HA 0.705 4.825 4.120 0.000 0.000 0.289 52 V C -0.066 176.126 176.094 0.162 0.000 1.049 52 V CA -0.374 61.996 62.300 0.117 0.000 0.969 52 V CB 1.489 33.400 31.823 0.146 0.000 0.995 52 V HN 0.743 nan 8.190 nan 0.000 0.471 53 S N 3.716 119.516 115.700 0.166 0.000 2.456 53 S HA 0.536 5.006 4.470 0.000 0.000 0.316 53 S C 0.729 175.447 174.600 0.196 0.000 1.089 53 S CA -0.832 57.474 58.200 0.176 0.000 1.101 53 S CB 1.112 64.384 63.200 0.120 0.000 0.995 53 S HN 0.782 nan 8.310 nan 0.000 0.468 54 L N 4.151 125.519 121.223 0.241 0.000 2.083 54 L HA -0.117 4.223 4.340 0.000 0.000 0.209 54 L C 2.735 179.658 176.870 0.090 0.000 1.083 54 L CA 1.318 56.290 54.840 0.220 0.000 0.752 54 L CB -0.379 41.813 42.059 0.223 0.000 0.899 54 L HN 0.789 nan 8.230 nan 0.000 0.433 55 Q N -0.011 119.833 119.800 0.074 0.000 2.368 55 Q HA -0.204 4.136 4.340 0.000 0.000 0.210 55 Q C 1.678 177.688 176.000 0.016 0.000 0.982 55 Q CA 1.984 57.807 55.803 0.033 0.000 0.884 55 Q CB 0.131 28.899 28.738 0.050 0.000 0.933 55 Q HN 0.630 nan 8.270 nan 0.000 0.460 56 T N -4.447 110.123 114.554 0.027 0.000 2.958 56 T HA 0.443 4.793 4.350 0.000 0.000 0.256 56 T C 0.479 175.169 174.700 -0.017 0.000 0.983 56 T CA 0.137 62.241 62.100 0.008 0.000 0.924 56 T CB 0.238 69.120 68.868 0.024 0.000 1.136 56 T HN 0.261 nan 8.240 nan 0.000 0.506 57 A N 2.360 125.170 122.820 -0.017 0.000 2.561 57 A HA 0.114 4.434 4.320 0.000 0.000 0.251 57 A C 1.383 178.852 177.584 -0.192 0.000 1.062 57 A CA 0.187 52.170 52.037 -0.090 0.000 0.761 57 A CB -0.339 18.587 19.000 -0.122 0.000 0.986 57 A HN 0.431 nan 8.150 nan 0.000 0.510 58 D N 3.397 123.706 120.400 -0.152 0.000 2.126 58 D HA -0.165 4.475 4.640 0.000 0.000 0.190 58 D C -0.613 175.573 176.300 -0.191 0.000 1.001 58 D CA 2.303 56.222 54.000 -0.135 0.000 0.841 58 D CB -1.003 39.750 40.800 -0.079 0.000 0.949 58 D HN 0.440 nan 8.370 nan 0.000 0.446 59 P HA -0.133 nan 4.420 nan 0.000 0.215 59 P C 1.745 178.908 177.300 -0.228 0.000 1.163 59 P CA 0.953 63.890 63.100 -0.273 0.000 0.894 59 P CB -0.083 31.334 31.700 -0.472 0.000 0.791 60 I N -1.588 118.774 120.570 -0.347 0.000 2.567 60 I HA -0.204 3.966 4.170 0.000 0.000 0.257 60 I C 1.825 177.840 176.117 -0.169 0.000 1.184 60 I CA 1.329 62.476 61.300 -0.254 0.000 1.451 60 I CB -0.715 37.124 38.000 -0.269 0.000 1.089 60 I HN 0.078 nan 8.210 nan 0.000 0.441 61 T N 0.540 115.010 114.554 -0.139 0.000 2.623 61 T HA -0.123 4.227 4.350 0.000 0.000 0.254 61 T C 1.800 176.471 174.700 -0.047 0.000 1.075 61 T CA 0.904 62.956 62.100 -0.079 0.000 1.177 61 T CB -0.191 68.637 68.868 -0.066 0.000 0.869 61 T HN 0.232 nan 8.240 nan 0.000 0.403 62 K N 0.765 121.139 120.400 -0.043 0.000 2.293 62 K HA -0.119 4.201 4.320 0.000 0.000 0.204 62 K C 2.037 178.642 176.600 0.008 0.000 1.045 62 K CA 0.769 57.048 56.287 -0.014 0.000 0.933 62 K CB -0.303 32.189 32.500 -0.013 0.000 0.736 62 K HN 0.105 nan 8.250 nan 0.000 0.463 63 L N 0.703 121.918 121.223 -0.013 0.000 2.068 63 L HA -0.096 4.244 4.340 0.000 0.000 0.204 63 L C 2.266 179.158 176.870 0.036 0.000 1.076 63 L CA 2.029 56.870 54.840 0.002 0.000 0.753 63 L CB -0.637 41.391 42.059 -0.051 0.000 0.910 63 L HN 0.239 nan 8.230 nan 0.000 0.439 64 T N -3.741 110.817 114.554 0.006 0.000 3.107 64 T HA 0.205 4.555 4.350 0.000 0.000 0.249 64 T C 1.789 176.575 174.700 0.144 0.000 1.096 64 T CA 0.424 62.563 62.100 0.065 0.000 1.012 64 T CB -0.323 68.528 68.868 -0.029 0.000 0.977 64 T HN 0.263 nan 8.240 nan 0.000 0.527 65 A N 3.062 125.934 122.820 0.086 0.000 1.917 65 A HA 0.018 4.338 4.320 0.000 0.000 0.219 65 A C 0.123 177.729 177.584 0.036 0.000 1.182 65 A CA 1.331 53.398 52.037 0.051 0.000 0.633 65 A CB -1.614 17.398 19.000 0.019 0.000 0.819 65 A HN 0.527 nan 8.150 nan 0.000 0.448 66 P HA 0.057 nan 4.420 nan 0.000 0.237 66 P C -0.488 176.540 177.300 -0.453 0.000 1.178 66 P CA 0.786 63.744 63.100 -0.235 0.000 0.766 66 P CB -0.037 31.451 31.700 -0.354 0.000 0.876 67 Y N -2.020 118.280 120.300 -0.000 0.000 2.598 67 Y HA 0.499 5.049 4.550 0.000 0.000 0.340 67 Y C 1.495 177.407 175.900 0.019 0.000 1.038 67 Y CA -1.050 57.058 58.100 0.013 0.000 1.100 67 Y CB 1.624 40.093 38.460 0.015 0.000 1.281 67 Y HN -0.446 nan 8.280 nan 0.000 0.488 68 R N 0.348 120.967 120.500 0.198 0.000 2.472 68 R HA 0.138 4.478 4.340 0.000 0.000 0.279 68 R C -1.069 175.351 176.300 0.200 0.000 0.953 68 R CA 0.116 56.302 56.100 0.143 0.000 1.088 68 R CB 0.168 30.527 30.300 0.098 0.000 1.197 68 R HN 0.821 nan 8.270 nan 0.000 0.536 69 H N -0.287 118.842 119.070 0.097 0.000 3.240 69 H HA 0.454 5.010 4.556 0.000 0.000 0.326 69 H C -1.668 173.671 175.328 0.019 0.000 1.015 69 H CA -0.286 55.798 56.048 0.060 0.000 1.504 69 H CB 1.504 31.299 29.762 0.055 0.000 1.754 69 H HN 0.193 nan 8.280 nan 0.000 0.505 70 A N 4.347 126.972 122.820 -0.325 0.000 2.342 70 A HA 0.630 4.950 4.320 0.000 0.000 0.323 70 A C -0.964 176.417 177.584 -0.339 0.000 1.125 70 A CA -0.697 51.178 52.037 -0.269 0.000 0.785 70 A CB 1.465 20.353 19.000 -0.187 0.000 1.221 70 A HN 0.674 nan 8.150 nan 0.000 0.463 71 Q N 2.425 122.080 119.800 -0.242 0.000 2.271 71 Q HA 0.541 4.881 4.340 0.000 0.000 0.268 71 Q C -1.581 174.331 176.000 -0.146 0.000 1.021 71 Q CA -0.528 55.160 55.803 -0.191 0.000 0.802 71 Q CB 1.454 30.114 28.738 -0.130 0.000 1.282 71 Q HN 0.746 nan 8.270 nan 0.000 0.431 72 I N 4.051 124.538 120.570 -0.138 0.000 2.588 72 I HA 0.014 4.184 4.170 0.000 0.000 0.283 72 I C 0.647 176.721 176.117 -0.072 0.000 1.119 72 I CA -0.037 61.199 61.300 -0.108 0.000 1.419 72 I CB 1.226 39.164 38.000 -0.103 0.000 1.394 72 I HN 0.617 nan 8.210 nan 0.000 0.562 73 V N 3.927 123.819 119.914 -0.038 0.000 3.048 73 V HA 0.150 4.270 4.120 0.000 0.000 0.241 73 V C 0.471 176.558 176.094 -0.012 0.000 1.129 73 V CA 0.532 62.818 62.300 -0.024 0.000 1.128 73 V CB 0.044 31.860 31.823 -0.010 0.000 0.849 73 V HN 0.823 nan 8.190 nan 0.000 0.475 74 E N -0.948 119.262 120.200 0.018 0.000 2.366 74 E HA 0.506 4.856 4.350 0.000 0.000 0.278 74 E C -2.180 174.453 176.600 0.054 0.000 0.923 74 E CA -0.368 56.043 56.400 0.017 0.000 0.761 74 E CB 2.674 32.390 29.700 0.027 0.000 1.231 74 E HN 0.206 nan 8.360 nan 0.000 0.443 75 C N 3.835 123.130 119.300 -0.007 0.000 2.931 75 C HA 0.583 5.043 4.460 0.000 0.000 0.370 75 C C -1.489 173.482 174.990 -0.032 0.000 1.071 75 C CA -0.410 58.609 59.018 0.002 0.000 1.266 75 C CB 0.636 28.336 27.740 -0.066 0.000 1.691 75 C HN 0.841 nan 8.230 nan 0.000 0.511 76 K N 2.871 123.306 120.400 0.059 0.000 2.349 76 K HA 0.918 5.238 4.320 0.000 0.000 0.243 76 K C -1.028 175.749 176.600 0.295 0.000 1.058 76 K CA -0.649 55.731 56.287 0.156 0.000 0.871 76 K CB 1.959 34.496 32.500 0.060 0.000 1.337 76 K HN 0.758 nan 8.250 nan 0.000 0.469 77 A N 1.873 124.855 122.820 0.270 0.000 2.569 77 A HA 0.428 4.748 4.320 0.000 0.000 0.282 77 A C -0.625 176.955 177.584 -0.006 0.000 1.165 77 A CA -0.719 51.392 52.037 0.124 0.000 0.747 77 A CB -0.066 18.960 19.000 0.043 0.000 1.215 77 A HN 0.739 nan 8.150 nan 0.000 0.431 78 I N 0.605 121.134 120.570 -0.068 0.000 2.396 78 I HA 0.665 4.835 4.170 0.000 0.000 0.292 78 I C -0.814 175.226 176.117 -0.128 0.000 0.999 78 I CA -0.723 60.516 61.300 -0.101 0.000 1.310 78 I CB 1.348 39.290 38.000 -0.096 0.000 1.404 78 I HN 0.542 nan 8.210 nan 0.000 0.496 79 L N 6.805 127.922 121.223 -0.177 0.000 2.280 79 L HA 0.509 4.849 4.340 0.000 0.000 0.287 79 L C -0.312 176.474 176.870 -0.140 0.000 1.023 79 L CA -0.254 54.484 54.840 -0.170 0.000 0.819 79 L CB 1.480 43.347 42.059 -0.321 0.000 1.212 79 L HN 0.900 nan 8.230 nan 0.000 0.420 80 T N 2.806 117.312 114.554 -0.079 0.000 2.864 80 T HA 0.581 4.931 4.350 0.000 0.000 0.299 80 T C -2.696 171.985 174.700 -0.032 0.000 1.011 80 T CA -1.733 60.329 62.100 -0.063 0.000 0.975 80 T CB 1.593 70.425 68.868 -0.060 0.000 0.962 80 T HN 0.317 nan 8.240 nan 0.000 0.448 81 P HA 0.478 nan 4.420 nan 0.000 0.281 81 P C -0.274 177.017 177.300 -0.015 0.000 1.264 81 P CA -0.308 62.784 63.100 -0.014 0.000 0.824 81 P CB 1.544 33.230 31.700 -0.022 0.000 1.092 82 T N -3.405 111.143 114.554 -0.009 0.000 2.927 82 T HA 0.301 4.651 4.350 0.000 0.000 0.286 82 T C 0.864 175.558 174.700 -0.010 0.000 1.040 82 T CA -0.375 61.719 62.100 -0.011 0.000 1.010 82 T CB 0.314 69.176 68.868 -0.010 0.000 1.177 82 T HN 0.353 nan 8.240 nan 0.000 0.546 83 D N 0.540 120.934 120.400 -0.010 0.000 2.190 83 D HA -0.167 4.473 4.640 0.000 0.000 0.200 83 D C 1.835 178.130 176.300 -0.009 0.000 0.992 83 D CA 1.035 55.030 54.000 -0.009 0.000 0.854 83 D CB -0.597 40.197 40.800 -0.009 0.000 0.936 83 D HN 0.442 nan 8.370 nan 0.000 0.462 84 L N 0.064 121.283 121.223 -0.008 0.000 2.265 84 L HA -0.098 4.242 4.340 0.000 0.000 0.215 84 L C 2.627 179.492 176.870 -0.009 0.000 1.117 84 L CA 0.834 55.669 54.840 -0.008 0.000 0.782 84 L CB -0.544 41.511 42.059 -0.006 0.000 0.914 84 L HN 0.196 nan 8.230 nan 0.000 0.441 85 A N 0.434 123.249 122.820 -0.009 0.000 1.933 85 A HA -0.165 4.155 4.320 0.000 0.000 0.218 85 A C 2.342 179.918 177.584 -0.013 0.000 1.175 85 A CA 1.740 53.770 52.037 -0.012 0.000 0.628 85 A CB -0.842 18.151 19.000 -0.012 0.000 0.814 85 A HN 0.336 nan 8.150 nan 0.000 0.444 86 V N -2.695 117.213 119.914 -0.011 0.000 2.688 86 V HA -0.157 3.963 4.120 0.000 0.000 0.256 86 V C 1.947 178.035 176.094 -0.010 0.000 1.084 86 V CA 2.643 64.938 62.300 -0.010 0.000 1.103 86 V CB -0.784 31.034 31.823 -0.008 0.000 0.688 86 V HN 0.352 nan 8.190 nan 0.000 0.480 87 S N 1.153 116.847 115.700 -0.010 0.000 2.441 87 S HA 0.159 4.629 4.470 0.000 0.000 0.224 87 S C 0.651 175.243 174.600 -0.013 0.000 1.043 87 S CA 0.803 58.997 58.200 -0.011 0.000 0.948 87 S CB -0.213 62.981 63.200 -0.009 0.000 0.810 87 S HN 0.770 nan 8.310 nan 0.000 0.504 88 N N 1.497 120.188 118.700 -0.015 0.000 2.844 88 N HA 0.385 5.125 4.740 0.000 0.000 0.268 88 N C -3.147 172.347 175.510 -0.027 0.000 1.574 88 N CA -1.217 51.822 53.050 -0.020 0.000 0.838 88 N CB 0.880 39.356 38.487 -0.018 0.000 1.177 88 N HN 0.110 nan 8.380 nan 0.000 0.495 89 P HA 0.083 nan 4.420 nan 0.000 0.267 89 P C -0.453 176.814 177.300 -0.055 0.000 1.201 89 P CA -0.004 63.075 63.100 -0.035 0.000 0.775 89 P CB 0.592 32.275 31.700 -0.028 0.000 0.854 90 L N -1.433 119.745 121.223 -0.074 0.000 2.479 90 L HA 0.886 5.226 4.340 0.000 0.000 0.255 90 L C -0.827 175.953 176.870 -0.150 0.000 1.026 90 L CA -0.895 53.869 54.840 -0.127 0.000 0.842 90 L CB 2.174 44.146 42.059 -0.145 0.000 1.444 90 L HN 0.315 nan 8.230 nan 0.000 0.409 91 T N -1.053 113.361 114.554 -0.234 0.000 2.841 91 T HA 0.799 5.149 4.350 0.000 0.000 0.283 91 T C -0.629 173.803 174.700 -0.446 0.000 1.000 91 T CA -0.727 61.232 62.100 -0.234 0.000 0.977 91 T CB 1.828 70.578 68.868 -0.196 0.000 0.979 91 T HN 0.525 nan 8.240 nan 0.000 0.446 92 V N 3.199 122.920 119.914 -0.322 0.000 2.628 92 V HA 0.539 4.659 4.120 0.000 0.000 0.306 92 V C -1.302 174.779 176.094 -0.020 0.000 1.045 92 V CA -0.919 61.104 62.300 -0.461 0.000 0.905 92 V CB 1.737 33.239 31.823 -0.536 0.000 0.997 92 V HN 0.855 nan 8.190 nan 0.000 0.436 93 Y N 4.562 124.793 120.300 -0.114 0.000 2.328 93 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 93 Y C -0.104 175.814 175.900 0.030 0.000 0.960 93 Y CA -1.384 56.721 58.100 0.008 0.000 1.134 93 Y CB 1.415 39.913 38.460 0.063 0.000 1.166 93 Y HN 0.390 nan 8.280 nan 0.000 0.464 94 L N 2.364 123.714 121.223 0.211 0.000 2.303 94 L HA 1.022 5.362 4.340 0.000 0.000 0.266 94 L C -0.496 176.382 176.870 0.014 0.000 1.011 94 L CA -1.153 53.730 54.840 0.072 0.000 0.818 94 L CB 2.120 44.223 42.059 0.073 0.000 1.326 94 L HN 0.712 nan 8.230 nan 0.000 0.435 95 A N 0.834 123.598 122.820 -0.093 0.000 2.590 95 A HA 0.404 4.724 4.320 0.000 0.000 0.309 95 A C -2.317 175.236 177.584 -0.052 0.000 1.039 95 A CA -0.631 51.387 52.037 -0.030 0.000 0.824 95 A CB 0.136 19.146 19.000 0.018 0.000 1.247 95 A HN 0.617 nan 8.150 nan 0.000 0.394 96 W N 1.797 123.141 121.300 0.074 0.000 2.390 96 W HA 0.622 5.282 4.660 0.000 0.000 0.312 96 W C -0.063 176.499 176.519 0.073 0.000 1.123 96 W CA -0.380 57.010 57.345 0.075 0.000 1.202 96 W CB 2.051 31.555 29.460 0.072 0.000 1.251 96 W HN 0.591 nan 8.180 nan 0.000 0.511 97 V N 4.483 124.618 119.914 0.369 0.000 3.007 97 V HA 0.242 4.362 4.120 0.000 0.000 0.311 97 V C -1.908 174.304 176.094 0.195 0.000 1.120 97 V CA -1.980 60.456 62.300 0.227 0.000 0.980 97 V CB 2.586 34.503 31.823 0.158 0.000 1.033 97 V HN 0.321 nan 8.190 nan 0.000 0.429 98 P HA -0.058 nan 4.420 nan 0.000 0.226 98 P C 0.788 178.146 177.300 0.097 0.000 1.146 98 P CA 1.646 64.804 63.100 0.097 0.000 0.773 98 P CB 0.118 31.860 31.700 0.070 0.000 0.772 99 A N -2.286 120.599 122.820 0.108 0.000 3.383 99 A HA -0.318 4.002 4.320 0.000 0.000 0.264 99 A C 1.390 179.019 177.584 0.074 0.000 1.154 99 A CA 1.790 53.885 52.037 0.096 0.000 1.179 99 A CB -2.784 16.276 19.000 0.101 0.000 1.133 99 A HN 0.415 nan 8.150 nan 0.000 0.933 100 N N -0.954 117.787 118.700 0.068 0.000 2.407 100 N HA 0.153 4.893 4.740 0.000 0.000 0.182 100 N C 0.664 176.204 175.510 0.049 0.000 1.079 100 N CA 0.552 53.634 53.050 0.054 0.000 0.882 100 N CB 0.358 38.875 38.487 0.051 0.000 1.106 100 N HN 0.433 nan 8.380 nan 0.000 0.461 101 S N 2.560 118.294 115.700 0.057 0.000 2.575 101 S HA 0.037 4.507 4.470 0.000 0.000 0.295 101 S C -1.470 173.157 174.600 0.044 0.000 1.267 101 S CA -1.135 57.096 58.200 0.052 0.000 1.074 101 S CB 0.640 63.879 63.200 0.064 0.000 0.829 101 S HN 0.181 nan 8.310 nan 0.000 0.497 102 P HA 0.097 nan 4.420 nan 0.000 0.242 102 P C 0.010 177.324 177.300 0.023 0.000 1.197 102 P CA 0.132 63.248 63.100 0.026 0.000 0.765 102 P CB -0.299 31.413 31.700 0.020 0.000 0.936 103 A N 0.992 123.830 122.820 0.030 0.000 2.492 103 A HA 0.394 4.714 4.320 0.000 0.000 0.254 103 A C 0.835 178.433 177.584 0.022 0.000 1.091 103 A CA 0.160 52.212 52.037 0.026 0.000 0.768 103 A CB -0.246 18.778 19.000 0.040 0.000 1.028 103 A HN 0.312 nan 8.150 nan 0.000 0.498 104 T N 0.262 114.818 114.554 0.004 0.000 2.949 104 T HA 0.602 4.952 4.350 0.000 0.000 0.287 104 T C -2.077 172.610 174.700 -0.021 0.000 1.034 104 T CA -1.838 60.259 62.100 -0.006 0.000 1.018 104 T CB 1.435 70.288 68.868 -0.024 0.000 1.135 104 T HN 0.211 nan 8.240 nan 0.000 0.532 105 P HA -0.117 nan 4.420 nan 0.000 0.217 105 P C 1.525 178.730 177.300 -0.158 0.000 1.148 105 P CA 1.647 64.735 63.100 -0.020 0.000 0.834 105 P CB -0.252 31.461 31.700 0.021 0.000 0.783 106 T N -4.252 110.128 114.554 -0.290 0.000 3.085 106 T HA -0.044 4.306 4.350 0.000 0.000 0.263 106 T C 1.359 175.976 174.700 -0.139 0.000 1.127 106 T CA 0.652 62.522 62.100 -0.383 0.000 1.103 106 T CB -0.618 68.036 68.868 -0.356 0.000 0.921 106 T HN 0.260 nan 8.240 nan 0.000 0.510 107 Q N 0.158 119.910 119.800 -0.080 0.000 2.220 107 Q HA 0.330 4.670 4.340 0.000 0.000 0.205 107 Q C 1.359 177.334 176.000 -0.041 0.000 0.865 107 Q CA -0.441 55.333 55.803 -0.049 0.000 0.960 107 Q CB 0.025 28.743 28.738 -0.033 0.000 1.097 107 Q HN 0.347 nan 8.270 nan 0.000 0.493 108 I N 0.455 121.011 120.570 -0.024 0.000 2.143 108 I HA -0.304 3.866 4.170 0.000 0.000 0.245 108 I C 1.724 177.771 176.117 -0.116 0.000 1.068 108 I CA 1.635 62.915 61.300 -0.033 0.000 1.326 108 I CB -0.686 37.331 38.000 0.027 0.000 1.028 108 I HN 0.333 nan 8.210 nan 0.000 0.412 109 L N -0.041 121.058 121.223 -0.207 0.000 2.465 109 L HA -0.050 4.290 4.340 0.000 0.000 0.224 109 L C 2.163 178.957 176.870 -0.126 0.000 1.145 109 L CA 1.245 55.946 54.840 -0.232 0.000 0.834 109 L CB -0.602 41.265 42.059 -0.320 0.000 0.944 109 L HN 0.146 nan 8.230 nan 0.000 0.451 110 R N -1.447 119.007 120.500 -0.076 0.000 2.427 110 R HA 0.273 4.613 4.340 0.000 0.000 0.262 110 R C -0.556 175.744 176.300 -0.001 0.000 0.943 110 R CA -0.098 55.981 56.100 -0.035 0.000 1.081 110 R CB 0.740 31.024 30.300 -0.026 0.000 1.166 110 R HN 0.004 nan 8.270 nan 0.000 0.534 111 V N 1.431 121.345 119.914 -0.001 0.000 2.384 111 V HA 0.105 4.225 4.120 0.000 0.000 0.287 111 V C -0.401 175.738 176.094 0.075 0.000 1.020 111 V CA -1.160 61.170 62.300 0.050 0.000 0.850 111 V CB 1.104 32.955 31.823 0.047 0.000 0.987 111 V HN 0.157 nan 8.190 nan 0.000 0.436 112 Y N 4.269 124.571 120.300 0.004 0.000 2.944 112 Y HA 0.245 4.795 4.550 0.000 0.000 0.340 112 Y C 1.342 177.257 175.900 0.026 0.000 1.275 112 Y CA 1.750 59.855 58.100 0.009 0.000 1.590 112 Y CB 0.287 38.756 38.460 0.016 0.000 1.218 112 Y HN 1.044 nan 8.280 nan 0.000 0.576 113 G N 3.620 112.091 108.800 -0.548 0.000 2.176 113 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 113 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 113 G C 0.282 175.115 174.900 -0.112 0.000 1.024 113 G CA 0.098 44.990 45.100 -0.347 0.000 0.755 113 G HN 1.269 nan 8.290 nan 0.000 0.507 114 G N -1.298 107.427 108.800 -0.125 0.000 2.412 114 G HA2 0.678 4.638 3.960 0.000 0.000 0.318 114 G HA3 0.678 4.638 3.960 0.000 0.000 0.318 114 G C -0.390 174.421 174.900 -0.148 0.000 1.146 114 G CA -0.329 44.718 45.100 -0.089 0.000 0.882 114 G HN 0.472 nan 8.290 nan 0.000 0.501 115 Q N -0.800 118.924 119.800 -0.127 0.000 2.456 115 Q HA 0.602 4.942 4.340 0.000 0.000 0.283 115 Q C -0.886 174.945 176.000 -0.282 0.000 1.084 115 Q CA -0.683 54.966 55.803 -0.257 0.000 0.801 115 Q CB 2.613 31.180 28.738 -0.286 0.000 1.434 115 Q HN 0.598 nan 8.270 nan 0.000 0.419 116 S N 1.028 116.446 115.700 -0.469 0.000 2.519 116 S HA 0.771 5.241 4.470 0.000 0.000 0.309 116 S C -1.644 172.668 174.600 -0.480 0.000 1.100 116 S CA -0.389 57.682 58.200 -0.215 0.000 1.059 116 S CB 0.355 63.476 63.200 -0.132 0.000 1.008 116 S HN 0.407 nan 8.310 nan 0.000 0.478 117 F N 2.592 122.584 119.950 0.069 0.000 2.546 117 F HA 0.585 5.112 4.527 0.000 0.000 0.320 117 F C -0.145 175.642 175.800 -0.021 0.000 1.076 117 F CA -0.943 57.059 58.000 0.004 0.000 0.928 117 F CB 2.150 41.138 39.000 -0.021 0.000 1.189 117 F HN 0.239 nan 8.300 nan 0.000 0.465 118 V N 4.340 124.348 119.914 0.157 0.000 2.250 118 V HA 0.257 4.377 4.120 0.000 0.000 0.268 118 V C -0.232 175.891 176.094 0.047 0.000 1.043 118 V CA -0.574 61.763 62.300 0.061 0.000 0.814 118 V CB 0.475 32.317 31.823 0.031 0.000 1.072 118 V HN 0.510 nan 8.190 nan 0.000 0.451 119 L N 4.301 125.535 121.223 0.019 0.000 2.369 119 L HA 0.693 5.033 4.340 0.000 0.000 0.279 119 L C 0.798 177.660 176.870 -0.013 0.000 1.108 119 L CA 0.289 55.127 54.840 -0.003 0.000 0.852 119 L CB 0.533 42.575 42.059 -0.029 0.000 1.169 119 L HN 0.716 nan 8.230 nan 0.000 0.452 120 G N 1.036 109.832 108.800 -0.006 0.000 2.030 120 G HA2 0.408 4.368 3.960 0.000 0.000 0.309 120 G HA3 0.408 4.368 3.960 0.000 0.000 0.309 120 G C 0.189 175.086 174.900 -0.005 0.000 1.668 120 G CA -0.143 44.951 45.100 -0.010 0.000 0.926 120 G HN 0.778 nan 8.290 nan 0.000 0.652 121 G N 0.563 109.359 108.800 -0.006 0.000 2.168 121 G HA2 0.024 3.984 3.960 0.000 0.000 0.257 121 G HA3 0.024 3.984 3.960 0.000 0.000 0.257 121 G C 1.801 176.699 174.900 -0.003 0.000 0.997 121 G CA 1.467 46.565 45.100 -0.004 0.000 0.708 121 G HN 2.404 nan 8.290 nan 0.000 0.520 122 A N 0.039 122.856 122.820 -0.004 0.000 1.865 122 A HA -0.254 4.066 4.320 0.000 0.000 0.244 122 A C 2.291 179.873 177.584 -0.003 0.000 1.984 122 A CA 3.250 55.285 52.037 -0.004 0.000 0.785 122 A CB -0.707 18.287 19.000 -0.010 0.000 0.849 122 A HN 1.650 nan 8.150 nan 0.000 0.501 123 I N -3.662 116.905 120.570 -0.005 0.000 3.899 123 I HA -0.364 3.806 4.170 0.000 0.000 0.144 123 I C 0.688 176.801 176.117 -0.006 0.000 0.379 123 I CA 0.737 62.034 61.300 -0.005 0.000 1.237 123 I CB -1.809 36.191 38.000 -0.002 0.000 1.087 123 I HN 0.552 nan 8.210 nan 0.000 0.213 124 S N 1.014 116.709 115.700 -0.007 0.000 3.275 124 S HA -0.157 4.313 4.470 0.000 0.000 0.385 124 S C 0.680 175.276 174.600 -0.006 0.000 0.887 124 S CA 0.493 58.687 58.200 -0.010 0.000 1.346 124 S CB -0.492 62.696 63.200 -0.019 0.000 0.955 124 S HN 0.945 nan 8.310 nan 0.000 0.587 125 A N 2.138 124.958 122.820 0.001 0.000 2.729 125 A HA 0.501 4.821 4.320 0.000 0.000 0.291 125 A C 1.525 179.110 177.584 0.001 0.000 1.574 125 A CA 1.109 53.147 52.037 0.002 0.000 1.194 125 A CB -1.538 17.467 19.000 0.008 0.000 1.047 125 A HN 2.423 nan 8.150 nan 0.000 0.578 126 A N 1.757 124.576 122.820 -0.003 0.000 4.957 126 A HA -0.300 4.020 4.320 0.000 0.000 0.317 126 A C 0.868 178.447 177.584 -0.007 0.000 1.940 126 A CA 1.933 53.967 52.037 -0.004 0.000 0.711 126 A CB -1.795 17.204 19.000 -0.001 0.000 1.328 126 A HN 1.619 nan 8.150 nan 0.000 0.369 127 K N 1.578 121.975 120.400 -0.005 0.000 2.336 127 K HA 0.462 4.782 4.320 0.000 0.000 0.262 127 K C 0.412 177.002 176.600 -0.017 0.000 0.992 127 K CA 0.414 56.695 56.287 -0.009 0.000 0.927 127 K CB -0.088 32.411 32.500 -0.002 0.000 0.956 127 K HN 1.041 nan 8.250 nan 0.000 0.495 128 T N -0.980 113.557 114.554 -0.029 0.000 2.912 128 T HA 0.411 4.761 4.350 0.000 0.000 0.280 128 T C 0.226 174.882 174.700 -0.073 0.000 0.989 128 T CA -1.047 61.021 62.100 -0.053 0.000 0.995 128 T CB 0.529 69.360 68.868 -0.061 0.000 1.077 128 T HN 0.368 nan 8.240 nan 0.000 0.531 129 I N 1.426 121.911 120.570 -0.142 0.000 2.471 129 I HA 0.329 4.499 4.170 0.000 0.000 0.286 129 I C 0.594 176.592 176.117 -0.198 0.000 1.079 129 I CA 0.401 61.547 61.300 -0.256 0.000 1.398 129 I CB 0.039 37.700 38.000 -0.565 0.000 1.403 129 I HN 0.717 nan 8.210 nan 0.000 0.530 130 E N 4.956 125.092 120.200 -0.107 0.000 2.274 130 E HA 0.542 4.892 4.350 0.000 0.000 0.269 130 E C -1.712 174.918 176.600 0.050 0.000 0.891 130 E CA -0.496 55.885 56.400 -0.032 0.000 0.784 130 E CB 1.797 31.495 29.700 -0.004 0.000 1.225 130 E HN 0.320 nan 8.360 nan 0.000 0.412 131 V N 6.727 126.697 119.914 0.093 0.000 2.326 131 V HA 0.387 4.507 4.120 0.000 0.000 0.281 131 V C -2.163 174.127 176.094 0.326 0.000 1.015 131 V CA -1.529 60.893 62.300 0.204 0.000 0.823 131 V CB 1.207 33.152 31.823 0.203 0.000 1.009 131 V HN 0.569 nan 8.190 nan 0.000 0.436 132 P HA 0.240 nan 4.420 nan 0.000 0.284 132 P C -0.683 176.668 177.300 0.086 0.000 1.253 132 P CA -0.543 62.649 63.100 0.153 0.000 0.800 132 P CB 2.004 33.747 31.700 0.072 0.000 0.961 133 L N 3.208 124.281 121.223 -0.251 0.000 2.315 133 L HA 0.322 4.662 4.340 0.000 0.000 0.283 133 L C 0.125 176.828 176.870 -0.278 0.000 1.089 133 L CA -0.198 54.239 54.840 -0.672 0.000 0.833 133 L CB -0.610 40.709 42.059 -1.234 0.000 1.170 133 L HN 0.295 nan 8.230 nan 0.000 0.442 134 N N 4.907 123.528 118.700 -0.131 0.000 2.405 134 N HA 0.039 4.779 4.740 0.000 0.000 0.260 134 N C 0.869 176.328 175.510 -0.086 0.000 1.152 134 N CA 0.193 53.212 53.050 -0.052 0.000 0.948 134 N CB 0.580 39.088 38.487 0.034 0.000 1.111 134 N HN 0.878 nan 8.380 nan 0.000 0.485 135 L N 2.284 123.453 121.223 -0.090 0.000 2.191 135 L HA -0.145 4.195 4.340 0.000 0.000 0.212 135 L C 1.216 178.047 176.870 -0.065 0.000 1.103 135 L CA 0.918 55.703 54.840 -0.092 0.000 0.769 135 L CB -0.131 41.879 42.059 -0.081 0.000 0.908 135 L HN 0.467 nan 8.230 nan 0.000 0.438 136 D N -0.800 119.576 120.400 -0.041 0.000 2.310 136 D HA -0.099 4.541 4.640 0.000 0.000 0.212 136 D C 2.306 178.591 176.300 -0.024 0.000 0.965 136 D CA 0.770 54.751 54.000 -0.031 0.000 0.879 136 D CB 0.175 40.964 40.800 -0.020 0.000 0.921 136 D HN 0.175 nan 8.370 nan 0.000 0.510 137 S N -0.454 115.237 115.700 -0.015 0.000 2.387 137 S HA -0.025 4.445 4.470 0.000 0.000 0.226 137 S C 1.349 175.949 174.600 -0.000 0.000 1.026 137 S CA 0.628 58.833 58.200 0.008 0.000 0.972 137 S CB 0.296 63.523 63.200 0.044 0.000 0.814 137 S HN 0.225 nan 8.310 nan 0.000 0.477 138 V N -0.854 119.042 119.914 -0.029 0.000 3.624 138 V HA 0.606 4.726 4.120 0.000 0.000 0.297 138 V C -0.622 175.430 176.094 -0.069 0.000 1.319 138 V CA -1.227 61.053 62.300 -0.034 0.000 0.990 138 V CB 0.841 32.645 31.823 -0.031 0.000 1.247 138 V HN 0.046 nan 8.190 nan 0.000 0.476 139 N N 0.009 118.656 118.700 -0.087 0.000 2.446 139 N HA 0.396 5.136 4.740 0.000 0.000 0.265 139 N C 0.644 176.052 175.510 -0.169 0.000 0.975 139 N CA -0.504 52.452 53.050 -0.157 0.000 0.928 139 N CB 2.005 40.369 38.487 -0.204 0.000 1.160 139 N HN 0.613 nan 8.380 nan 0.000 0.495 140 R N 1.841 122.234 120.500 -0.178 0.000 2.328 140 R HA 0.099 4.439 4.340 0.000 0.000 0.207 140 R C 0.253 176.442 176.300 -0.185 0.000 1.056 140 R CA 0.635 56.640 56.100 -0.159 0.000 1.016 140 R CB 0.029 30.251 30.300 -0.130 0.000 0.872 140 R HN 0.419 nan 8.270 nan 0.000 0.471 141 M N 1.366 120.813 119.600 -0.255 0.000 2.105 141 M HA 0.124 4.604 4.480 0.000 0.000 0.350 141 M C 0.860 177.099 176.300 -0.101 0.000 1.308 141 M CA 0.158 55.315 55.300 -0.237 0.000 1.108 141 M CB 1.120 33.487 32.600 -0.388 0.000 1.622 141 M HN 0.096 nan 8.290 nan 0.000 0.468 142 L N 1.786 122.948 121.223 -0.101 0.000 2.200 142 L HA 0.170 4.510 4.340 0.000 0.000 0.200 142 L C 0.948 177.815 176.870 -0.005 0.000 1.072 142 L CA 0.724 55.536 54.840 -0.048 0.000 0.787 142 L CB 0.125 42.124 42.059 -0.099 0.000 0.957 142 L HN 0.599 nan 8.230 nan 0.000 0.459 143 K N -0.029 120.342 120.400 -0.048 0.000 2.426 143 K HA 0.315 4.635 4.320 0.000 0.000 0.254 143 K C -1.405 175.194 176.600 -0.001 0.000 0.936 143 K CA -0.408 55.871 56.287 -0.012 0.000 0.801 143 K CB 2.147 34.634 32.500 -0.021 0.000 1.139 143 K HN -0.161 nan 8.250 nan 0.000 0.424 144 D N 0.744 121.182 120.400 0.064 0.000 3.561 144 D HA 0.293 4.933 4.640 0.000 0.000 0.302 144 D C 0.148 176.486 176.300 0.063 0.000 1.417 144 D CA -0.316 53.764 54.000 0.134 0.000 0.994 144 D CB 1.184 42.139 40.800 0.258 0.000 1.358 144 D HN 0.339 nan 8.370 nan 0.000 0.626 145 S N -0.820 114.904 115.700 0.042 0.000 2.503 145 S HA 0.209 4.679 4.470 0.000 0.000 0.217 145 S C 0.819 175.370 174.600 -0.083 0.000 0.999 145 S CA 0.159 58.354 58.200 -0.008 0.000 0.914 145 S CB 0.323 63.528 63.200 0.009 0.000 0.782 145 S HN 0.395 nan 8.310 nan 0.000 0.520 146 V N -0.021 119.776 119.914 -0.194 0.000 3.103 146 V HA 0.760 4.880 4.120 0.000 0.000 0.318 146 V C -0.541 175.336 176.094 -0.362 0.000 1.114 146 V CA -0.940 61.182 62.300 -0.297 0.000 1.020 146 V CB 1.407 32.960 31.823 -0.450 0.000 1.085 146 V HN 0.120 nan 8.190 nan 0.000 0.446 147 T N 0.387 114.768 114.554 -0.289 0.000 2.947 147 T HA 0.572 4.922 4.350 0.000 0.000 0.337 147 T C -0.601 174.001 174.700 -0.163 0.000 1.139 147 T CA -0.145 61.849 62.100 -0.177 0.000 0.992 147 T CB -0.415 68.410 68.868 -0.072 0.000 1.043 147 T HN 0.556 nan 8.240 nan 0.000 0.498 148 Y N 1.762 122.064 120.300 0.002 0.000 2.511 148 Y HA 0.182 4.732 4.550 0.000 0.000 0.347 148 Y C 2.312 178.218 175.900 0.009 0.000 1.257 148 Y CA 0.027 58.130 58.100 0.005 0.000 1.469 148 Y CB 0.545 39.004 38.460 -0.001 0.000 1.353 148 Y HN 0.720 nan 8.280 nan 0.000 0.617 149 T N -2.937 111.730 114.554 0.188 0.000 2.988 149 T HA -0.072 4.278 4.350 0.000 0.000 0.240 149 T C 0.439 175.200 174.700 0.101 0.000 1.014 149 T CA 0.389 62.556 62.100 0.111 0.000 1.155 149 T CB -0.230 68.686 68.868 0.080 0.000 0.872 149 T HN 0.672 nan 8.240 nan 0.000 0.440 150 D N 4.379 124.836 120.400 0.096 0.000 2.671 150 D HA 0.096 4.736 4.640 0.000 0.000 0.228 150 D C 0.260 176.585 176.300 0.042 0.000 1.102 150 D CA -0.202 53.836 54.000 0.063 0.000 1.044 150 D CB -0.558 40.268 40.800 0.043 0.000 1.113 150 D HN 0.547 nan 8.370 nan 0.000 0.480 151 T N -2.982 111.609 114.554 0.061 0.000 2.952 151 T HA 0.537 4.887 4.350 0.000 0.000 0.286 151 T C -2.878 171.867 174.700 0.074 0.000 1.024 151 T CA -2.515 59.610 62.100 0.042 0.000 1.029 151 T CB 1.750 70.650 68.868 0.054 0.000 1.094 151 T HN -0.180 nan 8.240 nan 0.000 0.515 152 P HA 0.220 nan 4.420 nan 0.000 0.264 152 P C -0.865 176.605 177.300 0.284 0.000 1.183 152 P CA -0.012 63.173 63.100 0.142 0.000 0.763 152 P CB 0.274 31.965 31.700 -0.014 0.000 0.807 153 K N 3.239 123.881 120.400 0.403 0.000 2.581 153 K HA 0.401 4.721 4.320 0.000 0.000 0.249 153 K C -1.621 175.176 176.600 0.327 0.000 0.966 153 K CA -0.888 55.594 56.287 0.325 0.000 0.811 153 K CB 0.900 33.517 32.500 0.195 0.000 1.223 153 K HN 0.199 nan 8.250 nan 0.000 0.438 154 L N 5.881 127.179 121.223 0.125 0.000 2.290 154 L HA 0.419 4.759 4.340 0.000 0.000 0.284 154 L C -1.444 175.346 176.870 -0.134 0.000 1.078 154 L CA -0.064 54.586 54.840 -0.317 0.000 0.815 154 L CB 0.717 42.380 42.059 -0.661 0.000 1.162 154 L HN 0.635 nan 8.230 nan 0.000 0.435 155 L N 6.011 127.159 121.223 -0.125 0.000 2.296 155 L HA 0.806 5.146 4.340 0.000 0.000 0.286 155 L C -0.186 176.690 176.870 0.009 0.000 1.023 155 L CA -0.465 54.368 54.840 -0.011 0.000 0.812 155 L CB 1.406 43.482 42.059 0.028 0.000 1.223 155 L HN 0.840 nan 8.230 nan 0.000 0.421 156 A N 3.603 126.481 122.820 0.096 0.000 2.422 156 A HA 0.762 5.082 4.320 0.000 0.000 0.302 156 A C -1.912 175.849 177.584 0.296 0.000 1.041 156 A CA -0.394 51.754 52.037 0.185 0.000 0.708 156 A CB 1.670 20.813 19.000 0.237 0.000 1.257 156 A HN 0.597 nan 8.150 nan 0.000 0.414 157 Y N 1.040 121.388 120.300 0.080 0.000 2.625 157 Y HA 0.747 5.297 4.550 0.000 0.000 0.338 157 Y C -0.580 175.165 175.900 -0.257 0.000 1.123 157 Y CA -0.346 57.760 58.100 0.009 0.000 1.046 157 Y CB 2.058 40.556 38.460 0.063 0.000 1.299 157 Y HN 1.269 nan 8.280 nan 0.000 0.464 158 S N 3.747 118.609 115.700 -1.397 0.000 2.586 158 S HA 0.374 4.844 4.470 0.000 0.000 0.296 158 S C -1.456 172.431 174.600 -1.189 0.000 1.120 158 S CA -0.931 56.535 58.200 -1.223 0.000 0.927 158 S CB 0.526 63.228 63.200 -0.830 0.000 1.114 158 S HN 1.052 nan 8.310 nan 0.000 0.453 159 R N 3.135 123.097 120.500 -0.896 0.000 2.817 159 R HA 0.490 4.830 4.340 0.000 0.000 0.264 159 R C 0.446 176.599 176.300 -0.245 0.000 1.009 159 R CA 0.382 56.233 56.100 -0.414 0.000 1.133 159 R CB 0.046 30.236 30.300 -0.184 0.000 1.013 159 R HN 0.753 nan 8.270 nan 0.000 0.453 160 A N 4.185 126.943 122.820 -0.103 0.000 2.545 160 A HA 0.178 4.498 4.320 0.000 0.000 0.253 160 A C -1.680 175.865 177.584 -0.066 0.000 1.074 160 A CA -1.114 50.888 52.037 -0.058 0.000 0.760 160 A CB -0.510 18.484 19.000 -0.011 0.000 1.005 160 A HN 0.744 nan 8.150 nan 0.000 0.506 161 P HA -0.041 nan 4.420 nan 0.000 0.267 161 P C 1.087 178.365 177.300 -0.037 0.000 1.200 161 P CA 0.427 63.494 63.100 -0.056 0.000 0.772 161 P CB 0.658 32.334 31.700 -0.041 0.000 0.855 162 T N 1.074 115.606 114.554 -0.036 0.000 2.665 162 T HA -0.157 4.193 4.350 0.000 0.000 0.268 162 T C 0.873 175.562 174.700 -0.017 0.000 1.035 162 T CA 1.491 63.576 62.100 -0.024 0.000 1.151 162 T CB -0.678 68.176 68.868 -0.023 0.000 0.862 162 T HN 0.738 nan 8.240 nan 0.000 0.438 163 N N 1.263 119.952 118.700 -0.018 0.000 2.549 163 N HA 0.335 5.075 4.740 0.000 0.000 0.281 163 N C -3.025 172.478 175.510 -0.013 0.000 1.084 163 N CA -1.571 51.471 53.050 -0.013 0.000 0.862 163 N CB 1.703 40.183 38.487 -0.011 0.000 1.333 163 N HN 0.213 nan 8.380 nan 0.000 0.523 164 P HA 0.023 nan 4.420 nan 0.000 0.279 164 P C -0.350 176.945 177.300 -0.008 0.000 1.278 164 P CA -0.047 63.047 63.100 -0.009 0.000 0.846 164 P CB 0.480 32.176 31.700 -0.006 0.000 1.218 165 S N -2.757 112.939 115.700 -0.006 0.000 2.560 165 S HA 0.196 4.666 4.470 0.000 0.000 0.283 165 S C 0.304 174.900 174.600 -0.007 0.000 1.141 165 S CA -0.753 57.443 58.200 -0.006 0.000 0.902 165 S CB 1.038 64.235 63.200 -0.006 0.000 1.104 165 S HN 0.339 nan 8.310 nan 0.000 0.454 166 K N 2.324 122.720 120.400 -0.007 0.000 2.432 166 K HA 0.262 4.582 4.320 0.000 0.000 0.196 166 K C 0.037 176.631 176.600 -0.011 0.000 1.038 166 K CA 0.775 57.057 56.287 -0.009 0.000 0.986 166 K CB 0.027 32.522 32.500 -0.007 0.000 0.782 166 K HN 0.558 nan 8.250 nan 0.000 0.485 167 I N 2.916 123.479 120.570 -0.010 0.000 2.378 167 I HA 0.182 4.352 4.170 0.000 0.000 0.291 167 I C -2.237 173.872 176.117 -0.012 0.000 0.992 167 I CA -2.804 58.488 61.300 -0.012 0.000 1.154 167 I CB 1.716 39.710 38.000 -0.011 0.000 1.315 167 I HN -0.128 nan 8.210 nan 0.000 0.448 168 P HA -0.033 nan 4.420 nan 0.000 0.262 168 P C 0.584 177.883 177.300 -0.001 0.000 1.182 168 P CA 0.164 63.254 63.100 -0.017 0.000 0.761 168 P CB 0.580 32.256 31.700 -0.041 0.000 0.795 169 T N 0.651 115.218 114.554 0.021 0.000 3.014 169 T HA 0.353 4.703 4.350 0.000 0.000 0.263 169 T C 0.784 175.505 174.700 0.035 0.000 1.078 169 T CA 0.545 62.659 62.100 0.023 0.000 1.135 169 T CB 0.102 68.984 68.868 0.023 0.000 0.895 169 T HN 0.712 nan 8.240 nan 0.000 0.480 170 A N 0.753 123.617 122.820 0.074 0.000 2.597 170 A HA 0.692 5.012 4.320 0.000 0.000 0.292 170 A C -0.678 176.970 177.584 0.107 0.000 1.057 170 A CA -0.558 51.534 52.037 0.092 0.000 0.674 170 A CB 1.071 20.140 19.000 0.115 0.000 1.278 170 A HN 0.682 nan 8.150 nan 0.000 0.416 171 S N -0.080 115.645 115.700 0.041 0.000 2.627 171 S HA 0.880 5.350 4.470 0.000 0.000 0.283 171 S C -0.963 173.621 174.600 -0.028 0.000 1.127 171 S CA -0.672 57.492 58.200 -0.060 0.000 0.863 171 S CB 1.314 64.449 63.200 -0.109 0.000 1.121 171 S HN 0.859 nan 8.310 nan 0.000 0.479 172 I N 1.479 121.993 120.570 -0.094 0.000 2.436 172 I HA 0.429 4.599 4.170 0.000 0.000 0.289 172 I C -0.935 175.076 176.117 -0.177 0.000 1.010 172 I CA -0.574 60.671 61.300 -0.091 0.000 1.098 172 I CB 1.991 39.964 38.000 -0.045 0.000 1.266 172 I HN 0.567 nan 8.210 nan 0.000 0.434 173 Q N 5.516 125.201 119.800 -0.192 0.000 2.306 173 Q HA 0.591 4.931 4.340 0.000 0.000 0.265 173 Q C -0.936 174.869 176.000 -0.326 0.000 1.022 173 Q CA -0.499 55.131 55.803 -0.289 0.000 0.853 173 Q CB 2.693 31.296 28.738 -0.225 0.000 1.327 173 Q HN 0.403 nan 8.270 nan 0.000 0.449 174 I N 1.742 121.970 120.570 -0.571 0.000 2.354 174 I HA 0.495 4.665 4.170 0.000 0.000 0.292 174 I C -0.034 175.778 176.117 -0.508 0.000 0.989 174 I CA -0.298 60.757 61.300 -0.408 0.000 1.188 174 I CB 0.710 38.475 38.000 -0.392 0.000 1.342 174 I HN 0.711 nan 8.210 nan 0.000 0.457 175 S N 4.177 119.632 115.700 -0.409 0.000 2.661 175 S HA 1.023 5.493 4.470 0.000 0.000 0.285 175 S C -0.357 173.924 174.600 -0.532 0.000 1.138 175 S CA -0.076 57.734 58.200 -0.649 0.000 0.855 175 S CB 2.957 65.954 63.200 -0.338 0.000 1.136 175 S HN 1.165 nan 8.310 nan 0.000 0.484 176 G N 0.684 109.181 108.800 -0.506 0.000 2.350 176 G HA2 0.417 4.377 3.960 0.000 0.000 0.276 176 G HA3 0.417 4.377 3.960 0.000 0.000 0.276 176 G C -2.115 173.016 174.900 0.385 0.000 1.313 176 G CA -1.046 44.090 45.100 0.060 0.000 0.903 176 G HN 0.823 nan 8.290 nan 0.000 0.490 177 R N -0.531 120.196 120.500 0.377 0.000 2.575 177 R HA 0.655 4.995 4.340 0.000 0.000 0.293 177 R C -0.736 175.619 176.300 0.092 0.000 0.983 177 R CA -0.813 55.436 56.100 0.248 0.000 0.887 177 R CB 2.060 32.429 30.300 0.114 0.000 1.184 177 R HN 0.400 nan 8.270 nan 0.000 0.445 178 I N 1.822 122.380 120.570 -0.021 0.000 2.525 178 I HA 0.433 4.603 4.170 0.000 0.000 0.301 178 I C 0.032 176.072 176.117 -0.127 0.000 0.992 178 I CA -0.937 60.273 61.300 -0.149 0.000 1.162 178 I CB 1.712 39.536 38.000 -0.294 0.000 1.332 178 I HN 0.548 nan 8.210 nan 0.000 0.458 179 R N 5.462 125.882 120.500 -0.133 0.000 2.310 179 R HA 0.683 5.023 4.340 0.000 0.000 0.324 179 R C -1.593 174.622 176.300 -0.142 0.000 0.955 179 R CA -0.403 55.631 56.100 -0.110 0.000 0.830 179 R CB 0.846 31.115 30.300 -0.051 0.000 1.154 179 R HN 0.593 nan 8.270 nan 0.000 0.458 180 L N 3.248 124.334 121.223 -0.229 0.000 2.334 180 L HA 0.684 5.024 4.340 0.000 0.000 0.272 180 L C -0.207 176.620 176.870 -0.072 0.000 1.020 180 L CA -0.763 53.891 54.840 -0.311 0.000 0.812 180 L CB 1.964 43.404 42.059 -1.032 0.000 1.264 180 L HN 0.915 nan 8.230 nan 0.000 0.439 181 S N -0.282 115.505 115.700 0.145 0.000 2.636 181 S HA 0.426 4.896 4.470 0.000 0.000 0.266 181 S C -1.144 173.612 174.600 0.261 0.000 1.147 181 S CA -1.203 57.130 58.200 0.222 0.000 0.815 181 S CB 1.490 64.770 63.200 0.133 0.000 1.119 181 S HN 0.590 nan 8.310 nan 0.000 0.470 182 K N 0.528 121.021 120.400 0.156 0.000 4.361 182 K HA -0.097 4.223 4.320 0.000 0.000 0.294 182 K C -2.762 173.895 176.600 0.094 0.000 0.970 182 K CA 0.382 56.730 56.287 0.101 0.000 0.913 182 K CB -1.429 31.122 32.500 0.086 0.000 1.583 182 K HN 0.548 nan 8.250 nan 0.000 0.438 183 P HA -0.124 nan 4.420 nan 0.000 0.259 183 P C -0.121 177.129 177.300 -0.082 0.000 1.163 183 P CA 0.450 63.491 63.100 -0.099 0.000 0.760 183 P CB 0.442 32.087 31.700 -0.092 0.000 0.762 184 M N 4.978 124.502 119.600 -0.127 0.000 2.318 184 M HA 0.347 4.827 4.480 0.000 0.000 0.347 184 M C -1.301 174.948 176.300 -0.085 0.000 1.175 184 M CA -0.484 54.772 55.300 -0.073 0.000 1.075 184 M CB 0.521 33.091 32.600 -0.049 0.000 1.614 184 M HN -0.007 nan 8.290 nan 0.000 0.456 185 L N 6.868 128.059 121.223 -0.053 0.000 2.319 185 L HA 0.485 4.825 4.340 0.000 0.000 0.280 185 L C -0.029 176.814 176.870 -0.045 0.000 1.099 185 L CA 0.030 54.840 54.840 -0.050 0.000 0.828 185 L CB 0.211 42.249 42.059 -0.034 0.000 1.150 185 L HN 0.687 nan 8.230 nan 0.000 0.442 186 I N 0.384 120.925 120.570 -0.049 0.000 3.354 186 I HA 0.773 4.943 4.170 0.000 0.000 0.316 186 I C -0.400 175.698 176.117 -0.033 0.000 1.182 186 I CA -1.445 59.831 61.300 -0.039 0.000 0.942 186 I CB 1.499 39.471 38.000 -0.046 0.000 1.299 186 I HN 0.509 nan 8.210 nan 0.000 0.473 187 A N 2.936 125.741 122.820 -0.025 0.000 2.444 187 A HA 0.545 4.865 4.320 0.000 0.000 0.273 187 A C 0.274 177.845 177.584 -0.022 0.000 1.136 187 A CA 0.187 52.212 52.037 -0.020 0.000 0.799 187 A CB -1.089 17.902 19.000 -0.015 0.000 1.081 187 A HN 0.861 nan 8.150 nan 0.000 0.509 188 N N 0.000 118.687 118.700 -0.022 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 188 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667