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 2cvd_1_D DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.054 177.300 -0.409 0.000 1.155 2 P CA 0.000 62.915 63.100 -0.309 0.000 0.800 2 P CB 0.000 31.472 31.700 -0.380 0.000 0.726 3 N N -0.366 118.139 118.700 -0.324 0.000 2.426 3 N HA 0.382 5.093 4.740 -0.049 0.000 0.275 3 N C -1.078 174.288 175.510 -0.240 0.000 1.019 3 N CA -0.185 52.739 53.050 -0.209 0.000 0.941 3 N CB 0.947 39.376 38.487 -0.096 0.000 1.123 3 N HN 0.254 nan 8.380 nan 0.000 0.486 4 Y N 1.180 121.496 120.300 0.026 0.000 2.352 4 Y HA 0.308 4.829 4.550 -0.048 0.000 0.339 4 Y C 0.190 176.128 175.900 0.064 0.000 0.992 4 Y CA -0.792 57.344 58.100 0.059 0.000 1.100 4 Y CB 1.787 40.257 38.460 0.015 0.000 1.192 4 Y HN 0.256 nan 8.280 nan 0.000 0.458 5 K N 4.309 124.874 120.400 0.276 0.000 2.579 5 K HA 0.419 4.709 4.320 -0.049 0.000 0.250 5 K C -2.062 174.694 176.600 0.260 0.000 0.952 5 K CA -0.824 55.592 56.287 0.215 0.000 0.857 5 K CB 1.078 33.650 32.500 0.119 0.000 1.123 5 K HN 0.644 nan 8.250 nan 0.000 0.433 6 L N 3.534 124.949 121.223 0.320 0.000 2.276 6 L HA 0.446 4.757 4.340 -0.049 0.000 0.286 6 L C -1.006 176.032 176.870 0.281 0.000 1.061 6 L CA 0.513 55.528 54.840 0.293 0.000 0.807 6 L CB 1.669 43.931 42.059 0.340 0.000 1.177 6 L HN 0.570 nan 8.230 nan 0.000 0.429 7 T N 5.318 120.007 114.554 0.224 0.000 2.792 7 T HA 0.571 4.891 4.350 -0.049 0.000 0.280 7 T C -1.482 173.288 174.700 0.117 0.000 0.990 7 T CA -0.139 62.074 62.100 0.187 0.000 0.960 7 T CB 0.779 69.780 68.868 0.220 0.000 0.939 7 T HN 0.544 nan 8.240 nan 0.000 0.439 8 Y N 1.773 121.966 120.300 -0.177 0.000 2.788 8 Y HA 0.543 5.060 4.550 -0.055 0.000 0.335 8 Y C -1.493 174.198 175.900 -0.348 0.000 1.287 8 Y CA -2.167 55.736 58.100 -0.327 0.000 1.068 8 Y CB 0.795 39.174 38.460 -0.135 0.000 1.340 8 Y HN 0.609 nan 8.280 nan 0.000 0.449 9 F N 1.438 120.882 119.950 -0.843 0.000 2.426 9 F HA 0.159 4.656 4.527 -0.051 0.000 0.309 9 F C 0.888 176.545 175.800 -0.240 0.000 1.246 9 F CA -0.176 57.480 58.000 -0.573 0.000 1.229 9 F CB 0.299 38.853 39.000 -0.743 0.000 1.255 9 F HN 0.465 nan 8.300 nan 0.000 0.558 10 N N 2.771 121.518 118.700 0.078 0.000 2.895 10 N HA 0.229 4.940 4.740 -0.049 0.000 0.277 10 N C -1.315 174.244 175.510 0.081 0.000 1.185 10 N CA -0.033 53.066 53.050 0.081 0.000 1.106 10 N CB -0.456 38.059 38.487 0.047 0.000 1.422 10 N HN 0.573 nan 8.380 nan 0.000 0.521 11 M N -0.819 118.878 119.600 0.162 0.000 2.732 11 M HA 0.401 4.851 4.480 -0.049 0.000 0.272 11 M C -0.067 176.409 176.300 0.294 0.000 1.203 11 M CA -0.959 54.441 55.300 0.167 0.000 0.841 11 M CB 1.660 34.313 32.600 0.088 0.000 1.685 11 M HN -0.145 nan 8.290 nan 0.000 0.492 12 R N 0.968 121.598 120.500 0.217 0.000 2.060 12 R HA 0.239 4.549 4.340 -0.049 0.000 0.225 12 R C 1.384 177.801 176.300 0.194 0.000 1.155 12 R CA 1.813 58.038 56.100 0.208 0.000 0.930 12 R CB -0.900 29.484 30.300 0.140 0.000 0.829 12 R HN 1.038 nan 8.270 nan 0.000 0.433 13 G N 1.016 109.918 108.800 0.170 0.000 2.632 13 G HA2 -0.407 3.524 3.960 -0.049 0.000 0.322 13 G HA3 -0.407 3.524 3.960 -0.049 0.000 0.322 13 G C 0.541 175.431 174.900 -0.016 0.000 1.326 13 G CA 0.956 46.147 45.100 0.151 0.000 0.986 13 G HN 0.424 nan 8.290 nan 0.000 0.541 14 R N 0.751 121.169 120.500 -0.137 0.000 2.307 14 R HA 0.291 4.602 4.340 -0.049 0.000 0.199 14 R C 2.715 178.749 176.300 -0.444 0.000 1.000 14 R CA 1.004 56.968 56.100 -0.227 0.000 1.023 14 R CB -0.190 30.031 30.300 -0.130 0.000 0.908 14 R HN 0.526 nan 8.270 nan 0.000 0.473 15 A N 0.450 122.805 122.820 -0.776 0.000 2.147 15 A HA -0.039 4.252 4.320 -0.049 0.000 0.211 15 A C 1.789 179.251 177.584 -0.202 0.000 1.160 15 A CA 0.365 52.079 52.037 -0.537 0.000 0.781 15 A CB 0.114 18.744 19.000 -0.618 0.000 0.842 15 A HN 0.094 nan 8.150 nan 0.000 0.475 16 E N 0.251 120.387 120.200 -0.108 0.000 2.118 16 E HA -0.197 4.124 4.350 -0.049 0.000 0.195 16 E C 1.574 178.104 176.600 -0.117 0.000 0.992 16 E CA 1.294 57.690 56.400 -0.007 0.000 0.804 16 E CB -0.346 29.355 29.700 0.000 0.000 0.741 16 E HN 0.518 nan 8.360 nan 0.000 0.458 17 I N 0.163 120.669 120.570 -0.107 0.000 2.286 17 I HA -0.207 3.934 4.170 -0.049 0.000 0.248 17 I C 1.863 177.908 176.117 -0.120 0.000 1.115 17 I CA 1.255 62.520 61.300 -0.058 0.000 1.392 17 I CB -0.150 37.899 38.000 0.081 0.000 1.065 17 I HN 0.193 nan 8.210 nan 0.000 0.418 18 I N 0.065 120.499 120.570 -0.226 0.000 2.252 18 I HA -0.255 3.885 4.170 -0.049 0.000 0.245 18 I C 2.554 178.402 176.117 -0.449 0.000 1.102 18 I CA 1.106 62.154 61.300 -0.420 0.000 1.385 18 I CB -0.498 37.263 38.000 -0.400 0.000 1.064 18 I HN 0.147 nan 8.210 nan 0.000 0.414 19 R N -0.290 120.060 120.500 -0.250 0.000 2.096 19 R HA -0.183 4.128 4.340 -0.049 0.000 0.235 19 R C 2.328 178.420 176.300 -0.347 0.000 1.127 19 R CA 1.420 57.330 56.100 -0.317 0.000 0.968 19 R CB -0.478 29.701 30.300 -0.202 0.000 0.861 19 R HN 0.289 nan 8.270 nan 0.000 0.440 20 Y N 1.014 121.103 120.300 -0.353 0.000 2.200 20 Y HA -0.111 4.403 4.550 -0.059 0.000 0.290 20 Y C 2.177 177.983 175.900 -0.156 0.000 1.137 20 Y CA 0.614 58.525 58.100 -0.316 0.000 1.163 20 Y CB -0.355 37.910 38.460 -0.326 0.000 0.988 20 Y HN -0.027 nan 8.280 nan 0.000 0.518 21 I N -1.542 119.060 120.570 0.054 0.000 2.179 21 I HA -0.339 3.802 4.170 -0.049 0.000 0.242 21 I C 2.100 178.180 176.117 -0.062 0.000 1.088 21 I CA 1.403 62.714 61.300 0.018 0.000 1.357 21 I CB -0.580 37.252 38.000 -0.280 0.000 1.051 21 I HN 0.083 nan 8.210 nan 0.000 0.409 22 F N 0.792 120.593 119.950 -0.247 0.000 2.126 22 F HA -0.278 4.218 4.527 -0.052 0.000 0.299 22 F C 2.659 178.387 175.800 -0.119 0.000 1.096 22 F CA 0.922 58.752 58.000 -0.284 0.000 1.255 22 F CB -0.353 38.282 39.000 -0.610 0.000 0.997 22 F HN 0.051 nan 8.300 nan 0.000 0.479 23 A N -0.509 122.334 122.820 0.039 0.000 1.858 23 A HA -0.282 4.008 4.320 -0.049 0.000 0.216 23 A C 1.923 179.563 177.584 0.093 0.000 1.190 23 A CA 1.614 53.666 52.037 0.025 0.000 0.617 23 A CB -1.452 17.488 19.000 -0.100 0.000 0.827 23 A HN 0.511 nan 8.150 nan 0.000 0.443 24 Y N 0.526 120.844 120.300 0.029 0.000 2.165 24 Y HA -0.117 4.403 4.550 -0.051 0.000 0.286 24 Y C 1.777 177.725 175.900 0.081 0.000 1.155 24 Y CA 1.907 60.069 58.100 0.104 0.000 1.164 24 Y CB -0.167 38.471 38.460 0.296 0.000 0.978 24 Y HN 0.201 nan 8.280 nan 0.000 0.513 25 L N 0.131 121.444 121.223 0.149 0.000 2.599 25 L HA -0.015 4.296 4.340 -0.049 0.000 0.230 25 L C 0.420 177.302 176.870 0.019 0.000 1.141 25 L CA 0.939 55.809 54.840 0.051 0.000 0.877 25 L CB -0.476 41.639 42.059 0.094 0.000 1.009 25 L HN 0.185 nan 8.230 nan 0.000 0.447 26 D N 1.218 121.636 120.400 0.030 0.000 2.705 26 D HA -0.214 4.396 4.640 -0.049 0.000 0.240 26 D C -0.389 175.951 176.300 0.067 0.000 1.137 26 D CA 0.585 54.605 54.000 0.034 0.000 0.677 26 D CB -1.027 39.769 40.800 -0.007 0.000 1.049 26 D HN 0.250 nan 8.370 nan 0.000 0.427 27 I N 1.240 121.880 120.570 0.115 0.000 2.404 27 I HA 0.199 4.340 4.170 -0.049 0.000 0.293 27 I C 0.758 176.915 176.117 0.068 0.000 0.992 27 I CA -1.016 60.359 61.300 0.125 0.000 1.149 27 I CB 1.568 39.703 38.000 0.224 0.000 1.315 27 I HN -0.089 nan 8.210 nan 0.000 0.446 28 Q N 5.909 125.738 119.800 0.049 0.000 2.340 28 Q HA 0.379 4.689 4.340 -0.049 0.000 0.249 28 Q C -1.079 174.907 176.000 -0.023 0.000 0.957 28 Q CA -0.060 55.742 55.803 -0.002 0.000 0.882 28 Q CB 1.684 30.417 28.738 -0.008 0.000 1.235 28 Q HN 0.632 nan 8.270 nan 0.000 0.439 29 Y N -2.794 117.318 120.300 -0.313 0.000 2.677 29 Y HA 0.383 4.901 4.550 -0.053 0.000 0.334 29 Y C -1.026 174.769 175.900 -0.175 0.000 1.196 29 Y CA -1.225 56.666 58.100 -0.348 0.000 1.059 29 Y CB 1.215 39.090 38.460 -0.975 0.000 1.315 29 Y HN 0.533 nan 8.280 nan 0.000 0.455 30 E N 1.834 121.986 120.200 -0.081 0.000 2.089 30 E HA 0.108 4.428 4.350 -0.049 0.000 0.284 30 E C -1.269 175.330 176.600 -0.002 0.000 1.023 30 E CA -0.529 55.810 56.400 -0.100 0.000 0.819 30 E CB 0.616 30.316 29.700 0.001 0.000 1.076 30 E HN 0.643 nan 8.360 nan 0.000 0.396 31 D N 4.038 124.345 120.400 -0.154 0.000 2.517 31 D HA -0.015 4.595 4.640 -0.049 0.000 0.220 31 D C -0.818 175.602 176.300 0.201 0.000 1.158 31 D CA -0.102 53.958 54.000 0.100 0.000 0.992 31 D CB -0.180 40.631 40.800 0.019 0.000 1.058 31 D HN 0.494 nan 8.370 nan 0.000 0.516 32 H N 4.007 123.152 119.070 0.125 0.000 2.934 32 H HA 0.240 4.768 4.556 -0.048 0.000 0.273 32 H C -0.277 175.121 175.328 0.116 0.000 1.121 32 H CA -0.473 55.636 56.048 0.102 0.000 1.451 32 H CB 0.404 30.222 29.762 0.094 0.000 1.469 32 H HN 0.181 nan 8.280 nan 0.000 0.476 33 R N 6.479 126.957 120.500 -0.038 0.000 2.265 33 R HA 0.263 4.574 4.340 -0.049 0.000 0.328 33 R C -0.050 176.129 176.300 -0.201 0.000 0.969 33 R CA -0.654 55.399 56.100 -0.078 0.000 0.832 33 R CB 1.237 31.570 30.300 0.055 0.000 1.139 33 R HN 0.577 nan 8.270 nan 0.000 0.457 34 I N -1.199 119.217 120.570 -0.257 0.000 2.488 34 I HA 0.417 4.558 4.170 -0.049 0.000 0.299 34 I C 0.048 176.187 176.117 0.036 0.000 0.984 34 I CA -0.900 60.307 61.300 -0.156 0.000 1.250 34 I CB 1.426 39.325 38.000 -0.167 0.000 1.389 34 I HN 0.271 nan 8.210 nan 0.000 0.488 35 E N 3.789 124.030 120.200 0.068 0.000 2.349 35 E HA 0.082 4.402 4.350 -0.049 0.000 0.265 35 E C 0.578 177.274 176.600 0.160 0.000 1.064 35 E CA -0.441 56.013 56.400 0.089 0.000 0.886 35 E CB 1.010 30.747 29.700 0.061 0.000 1.036 35 E HN 0.648 nan 8.360 nan 0.000 0.413 36 Q N 1.404 121.269 119.800 0.108 0.000 2.133 36 Q HA -0.223 4.088 4.340 -0.049 0.000 0.208 36 Q C 1.763 177.887 176.000 0.207 0.000 0.991 36 Q CA 2.036 57.922 55.803 0.138 0.000 0.867 36 Q CB -0.320 28.406 28.738 -0.021 0.000 0.911 36 Q HN 0.641 nan 8.270 nan 0.000 0.417 37 A N 0.877 123.775 122.820 0.129 0.000 2.019 37 A HA -0.161 4.129 4.320 -0.049 0.000 0.219 37 A C 1.456 179.120 177.584 0.134 0.000 1.164 37 A CA 1.618 53.723 52.037 0.113 0.000 0.644 37 A CB -0.186 18.857 19.000 0.071 0.000 0.805 37 A HN 0.252 nan 8.150 nan 0.000 0.449 38 D N -1.921 118.578 120.400 0.165 0.000 2.339 38 D HA -0.040 4.570 4.640 -0.049 0.000 0.217 38 D C 1.363 177.807 176.300 0.241 0.000 1.050 38 D CA -0.109 53.988 54.000 0.161 0.000 0.856 38 D CB -0.240 40.642 40.800 0.137 0.000 0.922 38 D HN 0.823 nan 8.370 nan 0.000 0.518 39 W N 2.003 123.349 121.300 0.076 0.000 2.407 39 W HA -0.067 4.568 4.660 -0.043 0.000 0.305 39 W C -1.305 175.247 176.519 0.054 0.000 1.196 39 W CA 0.352 57.742 57.345 0.074 0.000 1.311 39 W CB -0.734 28.853 29.460 0.211 0.000 1.135 39 W HN -0.043 nan 8.180 nan 0.000 0.514 40 P HA -0.246 nan 4.420 nan 0.000 0.216 40 P C 0.957 178.085 177.300 -0.287 0.000 1.157 40 P CA 2.631 65.536 63.100 -0.324 0.000 0.880 40 P CB -0.388 31.241 31.700 -0.118 0.000 0.791 41 E N -1.411 118.709 120.200 -0.133 0.000 2.347 41 E HA -0.063 4.257 4.350 -0.049 0.000 0.196 41 E C 1.898 178.438 176.600 -0.100 0.000 1.008 41 E CA 0.566 56.909 56.400 -0.096 0.000 0.852 41 E CB -0.326 29.357 29.700 -0.028 0.000 0.783 41 E HN 0.323 nan 8.360 nan 0.000 0.505 42 I N 0.820 121.325 120.570 -0.108 0.000 2.494 42 I HA -0.158 3.982 4.170 -0.049 0.000 0.250 42 I C 2.489 178.475 176.117 -0.218 0.000 1.112 42 I CA 0.505 61.780 61.300 -0.041 0.000 1.438 42 I CB -0.052 38.054 38.000 0.176 0.000 1.111 42 I HN -0.039 nan 8.210 nan 0.000 0.431 43 K N 1.432 121.419 120.400 -0.689 0.000 2.074 43 K HA -0.245 4.046 4.320 -0.049 0.000 0.209 43 K C 2.186 178.550 176.600 -0.394 0.000 1.048 43 K CA 2.228 57.957 56.287 -0.931 0.000 0.926 43 K CB -0.114 31.455 32.500 -1.550 0.000 0.713 43 K HN 0.370 nan 8.250 nan 0.000 0.444 44 S N -0.417 115.098 115.700 -0.309 0.000 2.469 44 S HA -0.116 4.324 4.470 -0.049 0.000 0.238 44 S C 1.772 176.294 174.600 -0.130 0.000 0.998 44 S CA 1.466 59.555 58.200 -0.186 0.000 0.957 44 S CB -0.578 62.531 63.200 -0.150 0.000 0.764 44 S HN 0.559 nan 8.310 nan 0.000 0.514 45 T N -0.568 113.919 114.554 -0.112 0.000 3.081 45 T HA 0.386 4.706 4.350 -0.049 0.000 0.250 45 T C 0.417 175.082 174.700 -0.058 0.000 1.100 45 T CA -0.418 61.641 62.100 -0.068 0.000 1.038 45 T CB -0.482 68.365 68.868 -0.035 0.000 0.962 45 T HN 0.351 nan 8.240 nan 0.000 0.516 46 L N 1.624 122.810 121.223 -0.062 0.000 2.289 46 L HA 0.386 4.697 4.340 -0.049 0.000 0.285 46 L C -1.448 175.351 176.870 -0.118 0.000 1.049 46 L CA -2.433 52.385 54.840 -0.038 0.000 0.804 46 L CB 1.343 43.435 42.059 0.054 0.000 1.195 46 L HN -0.131 nan 8.230 nan 0.000 0.428 47 P HA -0.169 nan 4.420 nan 0.000 0.217 47 P C 0.685 177.558 177.300 -0.711 0.000 1.151 47 P CA 1.751 64.580 63.100 -0.452 0.000 0.849 47 P CB 0.127 31.549 31.700 -0.464 0.000 0.787 48 F N -3.258 116.612 119.950 -0.133 0.000 2.688 48 F HA 0.400 4.897 4.527 -0.050 0.000 0.310 48 F C 1.507 177.318 175.800 0.018 0.000 1.098 48 F CA 0.124 58.083 58.000 -0.070 0.000 1.228 48 F CB -0.181 38.751 39.000 -0.114 0.000 1.042 48 F HN -0.123 nan 8.300 nan 0.000 0.557 49 G N 1.286 110.157 108.800 0.119 0.000 2.283 49 G HA2 -0.270 3.661 3.960 -0.049 0.000 0.280 49 G HA3 -0.270 3.661 3.960 -0.049 0.000 0.280 49 G C 0.049 175.179 174.900 0.383 0.000 1.029 49 G CA 0.232 45.421 45.100 0.149 0.000 0.840 49 G HN 0.157 nan 8.290 nan 0.000 0.505 50 K N -0.444 120.199 120.400 0.405 0.000 2.443 50 K HA 0.761 5.051 4.320 -0.049 0.000 0.251 50 K C 0.453 177.222 176.600 0.282 0.000 0.972 50 K CA -0.801 55.720 56.287 0.390 0.000 0.833 50 K CB 2.280 34.946 32.500 0.276 0.000 1.317 50 K HN 0.498 nan 8.250 nan 0.000 0.441 51 I N -1.405 119.202 120.570 0.062 0.000 3.002 51 I HA 0.595 4.735 4.170 -0.049 0.000 0.310 51 I C -2.344 173.844 176.117 0.118 0.000 1.087 51 I CA -2.574 58.727 61.300 0.001 0.000 1.017 51 I CB 1.988 39.785 38.000 -0.338 0.000 1.226 51 I HN 0.287 nan 8.210 nan 0.000 0.443 52 P HA 0.331 nan 4.420 nan 0.000 0.272 52 P C -0.909 176.433 177.300 0.071 0.000 1.230 52 P CA 0.025 63.155 63.100 0.049 0.000 0.788 52 P CB 1.225 32.828 31.700 -0.162 0.000 0.949 53 I N -1.555 119.073 120.570 0.097 0.000 2.828 53 I HA 0.658 4.798 4.170 -0.049 0.000 0.302 53 I C -1.410 174.777 176.117 0.118 0.000 1.101 53 I CA -1.585 59.790 61.300 0.125 0.000 1.031 53 I CB 2.287 40.382 38.000 0.158 0.000 1.231 53 I HN 0.112 nan 8.210 nan 0.000 0.427 54 L N 3.367 124.658 121.223 0.112 0.000 2.404 54 L HA 0.521 4.832 4.340 -0.049 0.000 0.272 54 L C -0.790 176.171 176.870 0.151 0.000 0.980 54 L CA 0.109 55.039 54.840 0.149 0.000 0.836 54 L CB 1.792 43.930 42.059 0.131 0.000 1.238 54 L HN 0.670 nan 8.230 nan 0.000 0.408 55 E N 3.952 124.253 120.200 0.169 0.000 2.200 55 E HA 0.480 4.800 4.350 -0.049 0.000 0.283 55 E C -1.161 175.528 176.600 0.148 0.000 1.015 55 E CA -0.525 55.950 56.400 0.125 0.000 0.819 55 E CB 1.869 31.628 29.700 0.098 0.000 1.081 55 E HN 0.410 nan 8.360 nan 0.000 0.397 56 V N 4.080 124.048 119.914 0.089 0.000 2.349 56 V HA 0.070 4.160 4.120 -0.049 0.000 0.284 56 V C -0.457 175.617 176.094 -0.033 0.000 1.014 56 V CA -0.774 61.548 62.300 0.037 0.000 0.826 56 V CB 1.245 33.123 31.823 0.091 0.000 1.009 56 V HN 0.757 nan 8.190 nan 0.000 0.431 57 D N 4.612 124.965 120.400 -0.079 0.000 2.697 57 D HA -0.189 4.421 4.640 -0.049 0.000 0.235 57 D C 1.377 177.660 176.300 -0.029 0.000 1.167 57 D CA 1.947 55.909 54.000 -0.063 0.000 0.656 57 D CB -0.983 39.774 40.800 -0.070 0.000 1.025 57 D HN 1.356 nan 8.370 nan 0.000 0.419 58 G N -1.617 107.175 108.800 -0.014 0.000 2.225 58 G HA2 -0.315 3.616 3.960 -0.049 0.000 0.254 58 G HA3 -0.315 3.616 3.960 -0.049 0.000 0.254 58 G C 0.332 175.234 174.900 0.004 0.000 0.988 58 G CA 0.379 45.477 45.100 -0.004 0.000 0.625 58 G HN 0.501 nan 8.290 nan 0.000 0.527 59 L N 1.516 122.741 121.223 0.004 0.000 2.317 59 L HA 0.576 4.886 4.340 -0.049 0.000 0.281 59 L C 0.167 177.049 176.870 0.021 0.000 1.024 59 L CA -0.762 54.082 54.840 0.007 0.000 0.810 59 L CB 1.966 44.020 42.059 -0.008 0.000 1.240 59 L HN 0.048 nan 8.230 nan 0.000 0.427 60 T N 4.306 118.881 114.554 0.035 0.000 2.806 60 T HA 0.557 4.878 4.350 -0.049 0.000 0.290 60 T C -0.040 174.705 174.700 0.076 0.000 0.966 60 T CA -0.333 61.804 62.100 0.063 0.000 1.060 60 T CB 0.823 69.736 68.868 0.074 0.000 0.927 60 T HN 0.269 nan 8.240 nan 0.000 0.485 61 L N 3.889 125.154 121.223 0.070 0.000 2.334 61 L HA 0.673 4.983 4.340 -0.049 0.000 0.273 61 L C 0.202 177.159 176.870 0.144 0.000 1.013 61 L CA -1.115 53.756 54.840 0.052 0.000 0.816 61 L CB 1.526 43.533 42.059 -0.086 0.000 1.278 61 L HN 0.871 nan 8.230 nan 0.000 0.431 62 H N -0.187 118.883 119.070 -0.000 0.000 2.908 62 H HA 0.597 5.124 4.556 -0.050 0.000 0.350 62 H C -1.434 173.876 175.328 -0.030 0.000 1.217 62 H CA -0.915 55.143 56.048 0.018 0.000 1.168 62 H CB 1.387 31.201 29.762 0.086 0.000 1.891 62 H HN 0.368 nan 8.280 nan 0.000 0.566 63 Q N 0.493 120.247 119.800 -0.077 0.000 2.476 63 Q HA -0.155 4.156 4.340 -0.049 0.000 0.256 63 Q C 1.066 176.986 176.000 -0.134 0.000 1.269 63 Q CA 0.672 56.389 55.803 -0.142 0.000 0.627 63 Q CB -1.046 27.513 28.738 -0.298 0.000 0.751 63 Q HN 1.113 nan 8.270 nan 0.000 0.317 64 S N 1.761 117.401 115.700 -0.100 0.000 2.380 64 S HA -0.199 4.242 4.470 -0.049 0.000 0.229 64 S C 1.667 176.165 174.600 -0.169 0.000 1.043 64 S CA 1.764 59.881 58.200 -0.139 0.000 1.038 64 S CB -0.114 63.009 63.200 -0.129 0.000 0.872 64 S HN 0.624 nan 8.310 nan 0.000 0.456 65 L N 1.093 122.240 121.223 -0.127 0.000 2.179 65 L HA 0.122 4.433 4.340 -0.049 0.000 0.208 65 L C 3.168 179.964 176.870 -0.124 0.000 1.096 65 L CA 0.841 55.629 54.840 -0.088 0.000 0.779 65 L CB -0.864 41.189 42.059 -0.010 0.000 0.922 65 L HN 0.475 nan 8.230 nan 0.000 0.443 66 A N 0.705 123.441 122.820 -0.139 0.000 1.898 66 A HA -0.140 4.151 4.320 -0.049 0.000 0.216 66 A C 2.212 179.692 177.584 -0.173 0.000 1.181 66 A CA 1.336 53.285 52.037 -0.147 0.000 0.620 66 A CB -0.519 18.365 19.000 -0.194 0.000 0.819 66 A HN 0.313 nan 8.150 nan 0.000 0.442 67 I N -0.242 120.209 120.570 -0.197 0.000 2.252 67 I HA -0.254 3.887 4.170 -0.049 0.000 0.245 67 I C 2.978 178.917 176.117 -0.296 0.000 1.102 67 I CA 0.975 62.166 61.300 -0.183 0.000 1.385 67 I CB -0.349 37.544 38.000 -0.178 0.000 1.064 67 I HN 0.348 nan 8.210 nan 0.000 0.414 68 A N 0.811 123.356 122.820 -0.459 0.000 1.883 68 A HA -0.271 4.019 4.320 -0.049 0.000 0.217 68 A C 2.440 179.403 177.584 -1.036 0.000 1.186 68 A CA 1.971 53.538 52.037 -0.783 0.000 0.624 68 A CB -0.698 17.753 19.000 -0.915 0.000 0.822 68 A HN 0.352 nan 8.150 nan 0.000 0.444 69 R N -2.006 117.968 120.500 -0.877 0.000 2.081 69 R HA -0.201 4.109 4.340 -0.049 0.000 0.235 69 R C 2.103 178.190 176.300 -0.354 0.000 1.131 69 R CA 1.944 57.681 56.100 -0.604 0.000 0.960 69 R CB -0.530 29.670 30.300 -0.168 0.000 0.856 69 R HN 0.639 nan 8.270 nan 0.000 0.436 70 Y N 1.095 121.191 120.300 -0.340 0.000 2.128 70 Y HA -0.195 4.325 4.550 -0.050 0.000 0.284 70 Y C 1.739 177.490 175.900 -0.249 0.000 1.154 70 Y CA 1.757 59.720 58.100 -0.228 0.000 1.149 70 Y CB -0.301 38.056 38.460 -0.172 0.000 0.976 70 Y HN 0.049 nan 8.280 nan 0.000 0.505 71 L N -0.215 120.733 121.223 -0.459 0.000 2.201 71 L HA -0.143 4.168 4.340 -0.049 0.000 0.212 71 L C 2.232 178.812 176.870 -0.483 0.000 1.105 71 L CA 1.714 56.224 54.840 -0.550 0.000 0.775 71 L CB -0.782 40.908 42.059 -0.616 0.000 0.913 71 L HN 0.419 nan 8.230 nan 0.000 0.440 72 T N -4.303 109.947 114.554 -0.506 0.000 3.081 72 T HA 0.058 4.378 4.350 -0.049 0.000 0.250 72 T C 0.799 175.341 174.700 -0.263 0.000 1.100 72 T CA -0.323 61.540 62.100 -0.395 0.000 1.038 72 T CB -0.080 68.464 68.868 -0.539 0.000 0.962 72 T HN 0.083 nan 8.240 nan 0.000 0.516 73 K N 2.660 122.895 120.400 -0.276 0.000 2.451 73 K HA 0.108 4.399 4.320 -0.049 0.000 0.280 73 K C 0.099 176.611 176.600 -0.147 0.000 1.020 73 K CA 0.000 56.179 56.287 -0.181 0.000 1.008 73 K CB 0.136 32.528 32.500 -0.180 0.000 0.917 73 K HN 0.190 nan 8.250 nan 0.000 0.478 74 N N 0.335 118.981 118.700 -0.090 0.000 2.782 74 N HA -0.161 4.549 4.740 -0.049 0.000 0.251 74 N C -0.300 175.175 175.510 -0.057 0.000 1.101 74 N CA 1.672 54.683 53.050 -0.064 0.000 0.764 74 N CB -1.479 36.970 38.487 -0.064 0.000 1.122 74 N HN 0.863 nan 8.380 nan 0.000 0.561 75 T N -3.313 111.203 114.554 -0.063 0.000 2.926 75 T HA 0.405 4.726 4.350 -0.049 0.000 0.289 75 T C 0.931 175.616 174.700 -0.026 0.000 1.054 75 T CA -0.280 61.797 62.100 -0.038 0.000 1.015 75 T CB 2.098 70.938 68.868 -0.046 0.000 1.167 75 T HN 0.029 nan 8.240 nan 0.000 0.526 76 D N 0.327 120.730 120.400 0.005 0.000 2.371 76 D HA -0.048 4.563 4.640 -0.049 0.000 0.221 76 D C 1.482 177.737 176.300 -0.076 0.000 0.986 76 D CA 0.360 54.354 54.000 -0.010 0.000 0.899 76 D CB -0.114 40.707 40.800 0.035 0.000 0.902 76 D HN 0.515 nan 8.370 nan 0.000 0.530 77 L N 0.043 121.207 121.223 -0.098 0.000 2.529 77 L HA 0.189 4.500 4.340 -0.049 0.000 0.223 77 L C 2.564 179.427 176.870 -0.011 0.000 1.113 77 L CA 0.414 55.139 54.840 -0.192 0.000 0.861 77 L CB -0.017 41.871 42.059 -0.285 0.000 1.012 77 L HN 0.013 nan 8.230 nan 0.000 0.461 78 A N 0.173 122.999 122.820 0.010 0.000 1.968 78 A HA 0.347 4.638 4.320 -0.049 0.000 0.217 78 A C 1.184 178.815 177.584 0.078 0.000 1.169 78 A CA 1.066 53.166 52.037 0.106 0.000 0.638 78 A CB -0.218 18.796 19.000 0.023 0.000 0.812 78 A HN 0.415 nan 8.150 nan 0.000 0.446 79 G N -1.497 107.305 108.800 0.005 0.000 2.535 79 G HA2 0.016 3.946 3.960 -0.049 0.000 0.662 79 G HA3 0.016 3.946 3.960 -0.049 0.000 0.662 79 G C -0.290 174.606 174.900 -0.007 0.000 1.417 79 G CA -0.131 44.964 45.100 -0.008 0.000 0.866 79 G HN 0.081 nan 8.290 nan 0.000 0.647 80 N N -0.538 118.157 118.700 -0.008 0.000 2.463 80 N HA 0.054 4.764 4.740 -0.049 0.000 0.181 80 N C 1.279 176.792 175.510 0.004 0.000 1.078 80 N CA 1.527 54.574 53.050 -0.004 0.000 0.902 80 N CB 0.461 38.944 38.487 -0.006 0.000 0.970 80 N HN 1.145 nan 8.380 nan 0.000 0.451 81 T N -3.374 111.188 114.554 0.012 0.000 2.865 81 T HA 0.341 4.661 4.350 -0.049 0.000 0.294 81 T C 0.731 175.438 174.700 0.012 0.000 1.119 81 T CA -0.762 61.346 62.100 0.014 0.000 1.007 81 T CB 2.266 71.147 68.868 0.022 0.000 1.225 81 T HN -0.168 nan 8.240 nan 0.000 0.515 82 E N -0.090 120.113 120.200 0.005 0.000 2.110 82 E HA -0.132 4.189 4.350 -0.049 0.000 0.193 82 E C 1.684 178.275 176.600 -0.016 0.000 0.988 82 E CA 1.126 57.523 56.400 -0.005 0.000 0.804 82 E CB -0.197 29.497 29.700 -0.008 0.000 0.745 82 E HN 0.572 nan 8.360 nan 0.000 0.458 83 M N 0.980 120.576 119.600 -0.006 0.000 2.132 83 M HA -0.134 4.317 4.480 -0.049 0.000 0.263 83 M C 1.690 177.998 176.300 0.013 0.000 1.065 83 M CA 1.537 56.823 55.300 -0.024 0.000 1.122 83 M CB 0.192 32.811 32.600 0.031 0.000 1.365 83 M HN -0.036 nan 8.290 nan 0.000 0.411 84 E N -0.796 119.457 120.200 0.089 0.000 2.150 84 E HA -0.220 4.101 4.350 -0.049 0.000 0.193 84 E C 2.024 178.663 176.600 0.065 0.000 0.985 84 E CA 1.066 57.550 56.400 0.140 0.000 0.814 84 E CB -0.162 29.588 29.700 0.085 0.000 0.752 84 E HN 0.661 nan 8.360 nan 0.000 0.466 85 Q N -0.028 119.783 119.800 0.018 0.000 2.167 85 Q HA -0.149 4.161 4.340 -0.049 0.000 0.202 85 Q C 2.345 178.330 176.000 -0.026 0.000 0.970 85 Q CA 1.004 56.812 55.803 0.009 0.000 0.855 85 Q CB -0.192 28.556 28.738 0.017 0.000 0.911 85 Q HN 0.309 nan 8.270 nan 0.000 0.438 86 C N 0.271 119.524 119.300 -0.078 0.000 2.446 86 C HA -0.130 4.300 4.460 -0.049 0.000 0.277 86 C C 2.475 177.363 174.990 -0.170 0.000 1.275 86 C CA 0.575 59.504 59.018 -0.149 0.000 1.727 86 C CB -0.849 26.750 27.740 -0.235 0.000 2.010 86 C HN 0.533 nan 8.230 nan 0.000 0.486 87 H N -0.154 118.897 119.070 -0.030 0.000 2.387 87 H HA -0.063 4.464 4.556 -0.050 0.000 0.299 87 H C 2.366 177.634 175.328 -0.100 0.000 1.090 87 H CA 1.913 57.943 56.048 -0.030 0.000 1.332 87 H CB -0.593 29.199 29.762 0.051 0.000 1.386 87 H HN 0.404 nan 8.280 nan 0.000 0.516 88 V N 1.302 121.201 119.914 -0.026 0.000 2.295 88 V HA -0.224 3.866 4.120 -0.049 0.000 0.246 88 V C 2.070 177.959 176.094 -0.343 0.000 1.049 88 V CA 2.001 64.166 62.300 -0.226 0.000 1.024 88 V CB -0.315 31.343 31.823 -0.274 0.000 0.648 88 V HN 0.324 nan 8.190 nan 0.000 0.447 89 D N 0.266 120.535 120.400 -0.218 0.000 2.117 89 D HA -0.130 4.480 4.640 -0.049 0.000 0.197 89 D C 2.205 178.407 176.300 -0.163 0.000 0.987 89 D CA 1.684 55.574 54.000 -0.182 0.000 0.829 89 D CB -0.358 40.405 40.800 -0.062 0.000 0.961 89 D HN 0.438 nan 8.370 nan 0.000 0.460 90 A N 0.880 123.624 122.820 -0.126 0.000 1.902 90 A HA -0.138 4.152 4.320 -0.049 0.000 0.217 90 A C 2.183 179.689 177.584 -0.129 0.000 1.181 90 A CA 0.826 52.801 52.037 -0.104 0.000 0.623 90 A CB -0.456 18.498 19.000 -0.075 0.000 0.818 90 A HN 0.118 nan 8.150 nan 0.000 0.443 91 I N -0.047 120.422 120.570 -0.168 0.000 2.226 91 I HA -0.166 3.975 4.170 -0.049 0.000 0.245 91 I C 2.532 178.585 176.117 -0.108 0.000 1.100 91 I CA 1.116 62.302 61.300 -0.189 0.000 1.374 91 I CB -1.296 36.581 38.000 -0.204 0.000 1.057 91 I HN 0.132 nan 8.210 nan 0.000 0.413 92 V N 1.070 120.875 119.914 -0.182 0.000 2.332 92 V HA -0.277 3.813 4.120 -0.049 0.000 0.248 92 V C 2.147 178.243 176.094 0.003 0.000 1.055 92 V CA 1.954 64.173 62.300 -0.136 0.000 1.038 92 V CB -0.643 30.850 31.823 -0.549 0.000 0.651 92 V HN 0.308 nan 8.190 nan 0.000 0.450 93 D N -0.478 119.894 120.400 -0.046 0.000 2.178 93 D HA -0.107 4.504 4.640 -0.049 0.000 0.202 93 D C 2.305 178.636 176.300 0.051 0.000 0.974 93 D CA 1.483 55.490 54.000 0.011 0.000 0.841 93 D CB -0.265 40.525 40.800 -0.016 0.000 0.953 93 D HN 0.368 nan 8.370 nan 0.000 0.478 94 T N 0.585 115.151 114.554 0.018 0.000 2.777 94 T HA -0.043 4.277 4.350 -0.049 0.000 0.266 94 T C 2.136 176.898 174.700 0.104 0.000 1.040 94 T CA 0.549 62.664 62.100 0.027 0.000 1.141 94 T CB -0.126 68.709 68.868 -0.055 0.000 0.868 94 T HN 0.119 nan 8.240 nan 0.000 0.444 95 L N 0.579 121.886 121.223 0.141 0.000 2.027 95 L HA -0.070 4.241 4.340 -0.049 0.000 0.206 95 L C 2.518 179.547 176.870 0.266 0.000 1.074 95 L CA 1.361 56.330 54.840 0.215 0.000 0.745 95 L CB -0.471 41.729 42.059 0.236 0.000 0.898 95 L HN 0.198 nan 8.230 nan 0.000 0.433 96 D N -0.141 120.450 120.400 0.318 0.000 2.178 96 D HA -0.203 4.408 4.640 -0.049 0.000 0.201 96 D C 1.717 178.137 176.300 0.200 0.000 0.980 96 D CA 0.983 55.162 54.000 0.298 0.000 0.842 96 D CB 0.113 41.078 40.800 0.276 0.000 0.948 96 D HN 0.175 nan 8.370 nan 0.000 0.472 97 D N -0.792 119.713 120.400 0.175 0.000 2.123 97 D HA -0.175 4.435 4.640 -0.049 0.000 0.196 97 D C 1.664 178.079 176.300 0.191 0.000 0.992 97 D CA 0.615 54.703 54.000 0.148 0.000 0.833 97 D CB -0.382 40.491 40.800 0.122 0.000 0.954 97 D HN 0.261 nan 8.370 nan 0.000 0.455 98 F N 0.956 120.965 119.950 0.098 0.000 2.113 98 F HA -0.131 4.365 4.527 -0.053 0.000 0.297 98 F C 2.179 178.112 175.800 0.221 0.000 1.103 98 F CA 1.001 59.077 58.000 0.128 0.000 1.248 98 F CB -0.181 38.897 39.000 0.130 0.000 0.999 98 F HN -0.180 nan 8.300 nan 0.000 0.475 99 M N -0.293 119.389 119.600 0.135 0.000 2.149 99 M HA -0.179 4.272 4.480 -0.049 0.000 0.261 99 M C 2.189 178.544 176.300 0.092 0.000 1.064 99 M CA 1.398 56.713 55.300 0.025 0.000 1.102 99 M CB -1.803 30.823 32.600 0.043 0.000 1.369 99 M HN 0.070 nan 8.290 nan 0.000 0.408 100 S N -0.237 115.523 115.700 0.101 0.000 2.507 100 S HA -0.079 4.361 4.470 -0.049 0.000 0.235 100 S C 2.015 176.649 174.600 0.058 0.000 0.988 100 S CA 0.546 58.809 58.200 0.106 0.000 0.944 100 S CB -0.482 62.776 63.200 0.097 0.000 0.762 100 S HN 0.500 nan 8.310 nan 0.000 0.526 101 C N 0.834 120.110 119.300 -0.039 0.000 2.448 101 C HA 0.189 4.620 4.460 -0.049 0.000 0.280 101 C C 0.767 175.561 174.990 -0.327 0.000 1.398 101 C CA -0.593 58.305 59.018 -0.199 0.000 1.774 101 C CB -1.379 26.142 27.740 -0.366 0.000 1.888 101 C HN 0.409 nan 8.230 nan 0.000 0.519 102 F N 3.035 122.719 119.950 -0.444 0.000 2.543 102 F HA 0.204 4.707 4.527 -0.040 0.000 0.375 102 F C -1.298 174.284 175.800 -0.364 0.000 1.075 102 F CA -2.120 55.467 58.000 -0.688 0.000 1.225 102 F CB -0.062 38.241 39.000 -1.161 0.000 1.099 102 F HN 0.113 nan 8.300 nan 0.000 0.561 103 P HA -0.035 nan 4.420 nan 0.000 0.235 103 P C 0.256 177.662 177.300 0.177 0.000 1.765 103 P CA 0.055 63.184 63.100 0.048 0.000 1.034 103 P CB -0.346 31.363 31.700 0.014 0.000 1.984 104 W N 1.794 123.248 121.300 0.256 0.000 2.525 104 W HA -0.004 4.620 4.660 -0.061 0.000 0.259 104 W C 2.203 178.797 176.519 0.125 0.000 1.253 104 W CA 0.748 58.231 57.345 0.230 0.000 1.262 104 W CB -0.489 29.081 29.460 0.182 0.000 1.122 104 W HN 0.264 nan 8.180 nan 0.000 0.607 105 A N -0.073 122.926 122.820 0.297 0.000 2.208 105 A HA 0.003 4.294 4.320 -0.049 0.000 0.209 105 A C 0.760 178.421 177.584 0.129 0.000 1.161 105 A CA 0.223 52.377 52.037 0.193 0.000 0.782 105 A CB -0.528 18.568 19.000 0.160 0.000 0.816 105 A HN 0.076 nan 8.150 nan 0.000 0.477 106 E N 0.794 121.060 120.200 0.111 0.000 2.452 106 E HA 0.023 4.344 4.350 -0.049 0.000 0.261 106 E C 0.893 177.522 176.600 0.048 0.000 0.987 106 E CA 0.247 56.684 56.400 0.061 0.000 0.926 106 E CB 0.531 30.252 29.700 0.035 0.000 0.934 106 E HN 0.168 nan 8.360 nan 0.000 0.452 107 K N 3.551 123.973 120.400 0.036 0.000 2.005 107 K HA 0.015 4.306 4.320 -0.049 0.000 0.206 107 K C 0.068 176.676 176.600 0.013 0.000 1.044 107 K CA 1.056 57.360 56.287 0.028 0.000 0.942 107 K CB -0.276 32.239 32.500 0.027 0.000 0.727 107 K HN 0.444 nan 8.250 nan 0.000 0.439 108 K N 2.582 122.986 120.400 0.006 0.000 2.382 108 K HA -0.019 4.271 4.320 -0.049 0.000 0.286 108 K C 1.035 177.623 176.600 -0.021 0.000 1.062 108 K CA -0.027 56.257 56.287 -0.004 0.000 1.000 108 K CB 0.818 33.317 32.500 -0.002 0.000 0.954 108 K HN 0.000 nan 8.250 nan 0.000 0.470 109 Q N 2.882 122.666 119.800 -0.027 0.000 2.135 109 Q HA -0.217 4.093 4.340 -0.049 0.000 0.204 109 Q C 0.616 176.579 176.000 -0.062 0.000 0.981 109 Q CA 2.004 57.775 55.803 -0.053 0.000 0.856 109 Q CB 0.110 28.824 28.738 -0.040 0.000 0.902 109 Q HN 0.576 nan 8.270 nan 0.000 0.425 110 D N -0.881 119.498 120.400 -0.036 0.000 2.084 110 D HA -0.136 4.474 4.640 -0.049 0.000 0.194 110 D C 1.902 178.186 176.300 -0.027 0.000 0.990 110 D CA 1.634 55.618 54.000 -0.027 0.000 0.826 110 D CB -0.487 40.305 40.800 -0.013 0.000 0.971 110 D HN 0.197 nan 8.370 nan 0.000 0.453 111 V N 0.907 120.809 119.914 -0.020 0.000 2.407 111 V HA -0.226 3.864 4.120 -0.049 0.000 0.248 111 V C 2.414 178.497 176.094 -0.018 0.000 1.055 111 V CA 1.504 63.798 62.300 -0.010 0.000 1.049 111 V CB -0.502 31.319 31.823 -0.002 0.000 0.662 111 V HN 0.179 nan 8.190 nan 0.000 0.455 112 K N 0.300 120.668 120.400 -0.053 0.000 2.032 112 K HA -0.229 4.061 4.320 -0.049 0.000 0.209 112 K C 2.158 178.666 176.600 -0.154 0.000 1.048 112 K CA 1.955 58.179 56.287 -0.106 0.000 0.927 112 K CB -0.141 32.237 32.500 -0.202 0.000 0.712 112 K HN 0.582 nan 8.250 nan 0.000 0.441 113 E N 0.099 120.197 120.200 -0.171 0.000 2.110 113 E HA -0.256 4.065 4.350 -0.049 0.000 0.193 113 E C 2.143 178.750 176.600 0.011 0.000 0.988 113 E CA 1.154 57.479 56.400 -0.124 0.000 0.804 113 E CB -0.028 29.624 29.700 -0.079 0.000 0.745 113 E HN 0.303 nan 8.360 nan 0.000 0.458 114 Q N 1.008 120.814 119.800 0.010 0.000 2.061 114 Q HA -0.159 4.151 4.340 -0.049 0.000 0.204 114 Q C 2.021 178.050 176.000 0.048 0.000 0.984 114 Q CA 1.759 57.581 55.803 0.031 0.000 0.846 114 Q CB -0.125 28.626 28.738 0.023 0.000 0.902 114 Q HN 0.259 nan 8.270 nan 0.000 0.421 115 M N -1.080 118.554 119.600 0.056 0.000 2.117 115 M HA -0.106 4.344 4.480 -0.049 0.000 0.262 115 M C 1.688 177.987 176.300 -0.001 0.000 1.065 115 M CA 1.235 56.549 55.300 0.024 0.000 1.114 115 M CB -0.328 32.282 32.600 0.017 0.000 1.361 115 M HN 0.165 nan 8.290 nan 0.000 0.408 116 F N 1.297 121.139 119.950 -0.181 0.000 2.102 116 F HA -0.204 4.290 4.527 -0.055 0.000 0.298 116 F C 2.359 178.124 175.800 -0.058 0.000 1.105 116 F CA 1.326 59.243 58.000 -0.139 0.000 1.239 116 F CB -0.948 37.968 39.000 -0.140 0.000 0.991 116 F HN 0.215 nan 8.300 nan 0.000 0.474 117 N N 0.248 119.037 118.700 0.148 0.000 2.166 117 N HA -0.151 4.559 4.740 -0.049 0.000 0.186 117 N C 1.756 177.216 175.510 -0.083 0.000 1.019 117 N CA 1.245 54.326 53.050 0.052 0.000 0.856 117 N CB -0.440 38.066 38.487 0.032 0.000 0.993 117 N HN 0.445 nan 8.380 nan 0.000 0.426 118 E N 0.613 120.763 120.200 -0.082 0.000 2.072 118 E HA -0.038 4.283 4.350 -0.049 0.000 0.191 118 E C 2.054 178.598 176.600 -0.094 0.000 0.985 118 E CA 0.457 56.782 56.400 -0.126 0.000 0.801 118 E CB -0.059 29.710 29.700 0.114 0.000 0.750 118 E HN 0.272 nan 8.360 nan 0.000 0.452 119 L N 0.608 121.749 121.223 -0.137 0.000 2.046 119 L HA -0.186 4.125 4.340 -0.049 0.000 0.208 119 L C 2.360 179.278 176.870 0.080 0.000 1.077 119 L CA 0.894 55.637 54.840 -0.162 0.000 0.747 119 L CB -0.216 41.377 42.059 -0.776 0.000 0.896 119 L HN 0.162 nan 8.230 nan 0.000 0.432 120 L N -1.352 119.925 121.223 0.090 0.000 2.217 120 L HA -0.118 4.192 4.340 -0.049 0.000 0.211 120 L C 2.314 179.209 176.870 0.041 0.000 1.107 120 L CA 0.962 55.917 54.840 0.192 0.000 0.783 120 L CB -0.494 41.696 42.059 0.217 0.000 0.919 120 L HN 0.226 nan 8.230 nan 0.000 0.442 121 T N -2.046 112.431 114.554 -0.129 0.000 2.983 121 T HA -0.024 4.297 4.350 -0.049 0.000 0.250 121 T C 1.547 176.119 174.700 -0.212 0.000 1.037 121 T CA 0.855 62.797 62.100 -0.264 0.000 1.142 121 T CB -0.068 68.473 68.868 -0.545 0.000 0.876 121 T HN 0.247 nan 8.240 nan 0.000 0.455 122 Y N 1.141 121.458 120.300 0.029 0.000 2.476 122 Y HA 0.203 4.726 4.550 -0.046 0.000 0.283 122 Y C 2.118 178.053 175.900 0.059 0.000 1.109 122 Y CA 0.075 58.194 58.100 0.032 0.000 1.246 122 Y CB 0.063 38.552 38.460 0.049 0.000 1.068 122 Y HN 0.182 nan 8.280 nan 0.000 0.552 123 N N -0.105 118.723 118.700 0.213 0.000 2.545 123 N HA 0.066 4.776 4.740 -0.049 0.000 0.190 123 N C 1.866 177.384 175.510 0.013 0.000 1.043 123 N CA 0.771 53.954 53.050 0.222 0.000 0.879 123 N CB -0.392 38.278 38.487 0.306 0.000 1.210 123 N HN 0.153 nan 8.380 nan 0.000 0.437 124 A N 1.756 124.558 122.820 -0.030 0.000 1.917 124 A HA -0.084 4.206 4.320 -0.049 0.000 0.219 124 A C -0.330 177.126 177.584 -0.214 0.000 1.182 124 A CA 1.614 53.485 52.037 -0.277 0.000 0.633 124 A CB -1.575 17.433 19.000 0.013 0.000 0.819 124 A HN 0.186 nan 8.150 nan 0.000 0.448 125 P HA -0.178 nan 4.420 nan 0.000 0.216 125 P C 1.047 178.226 177.300 -0.202 0.000 1.150 125 P CA 1.512 64.506 63.100 -0.175 0.000 0.843 125 P CB -0.235 31.318 31.700 -0.245 0.000 0.787 126 H N -1.416 117.625 119.070 -0.048 0.000 2.389 126 H HA -0.045 4.482 4.556 -0.048 0.000 0.299 126 H C 1.925 177.178 175.328 -0.125 0.000 1.081 126 H CA 0.989 57.001 56.048 -0.060 0.000 1.345 126 H CB -0.931 28.805 29.762 -0.043 0.000 1.393 126 H HN 0.085 nan 8.280 nan 0.000 0.520 127 L N 0.403 121.561 121.223 -0.107 0.000 2.072 127 L HA -0.105 4.205 4.340 -0.049 0.000 0.205 127 L C 2.130 178.857 176.870 -0.238 0.000 1.079 127 L CA 1.251 55.969 54.840 -0.204 0.000 0.752 127 L CB -0.441 41.388 42.059 -0.384 0.000 0.906 127 L HN 0.013 nan 8.230 nan 0.000 0.436 128 M N -0.856 118.588 119.600 -0.261 0.000 2.117 128 M HA -0.199 4.251 4.480 -0.049 0.000 0.262 128 M C 2.344 178.293 176.300 -0.585 0.000 1.065 128 M CA 1.647 56.701 55.300 -0.409 0.000 1.114 128 M CB -1.413 30.980 32.600 -0.344 0.000 1.361 128 M HN 0.397 nan 8.290 nan 0.000 0.408 129 Q N 1.014 120.622 119.800 -0.319 0.000 2.084 129 Q HA -0.153 4.158 4.340 -0.049 0.000 0.202 129 Q C 1.446 177.376 176.000 -0.116 0.000 0.978 129 Q CA 1.792 57.518 55.803 -0.128 0.000 0.844 129 Q CB -0.255 28.522 28.738 0.066 0.000 0.898 129 Q HN 0.404 nan 8.270 nan 0.000 0.426 130 D N -0.429 119.904 120.400 -0.111 0.000 2.144 130 D HA -0.118 4.493 4.640 -0.049 0.000 0.199 130 D C 1.836 178.069 176.300 -0.113 0.000 0.984 130 D CA 0.912 54.862 54.000 -0.084 0.000 0.834 130 D CB -0.091 40.659 40.800 -0.083 0.000 0.955 130 D HN 0.303 nan 8.370 nan 0.000 0.465 131 L N 0.502 121.592 121.223 -0.222 0.000 2.056 131 L HA -0.154 4.157 4.340 -0.049 0.000 0.207 131 L C 2.195 178.935 176.870 -0.215 0.000 1.078 131 L CA 0.969 55.644 54.840 -0.276 0.000 0.749 131 L CB -0.248 41.505 42.059 -0.511 0.000 0.901 131 L HN -0.057 nan 8.230 nan 0.000 0.433 132 D N -0.338 119.910 120.400 -0.254 0.000 2.097 132 D HA -0.163 4.447 4.640 -0.049 0.000 0.195 132 D C 2.046 178.308 176.300 -0.063 0.000 0.989 132 D CA 1.656 55.565 54.000 -0.152 0.000 0.827 132 D CB 0.096 40.848 40.800 -0.081 0.000 0.966 132 D HN 0.127 nan 8.370 nan 0.000 0.456 133 T N -0.681 113.851 114.554 -0.036 0.000 2.746 133 T HA -0.188 4.132 4.350 -0.049 0.000 0.267 133 T C 1.689 176.384 174.700 -0.009 0.000 1.039 133 T CA 1.188 63.281 62.100 -0.012 0.000 1.142 133 T CB -0.584 68.287 68.868 0.004 0.000 0.866 133 T HN 0.263 nan 8.240 nan 0.000 0.444 134 Y N 1.440 121.666 120.300 -0.123 0.000 2.181 134 Y HA -0.074 4.446 4.550 -0.050 0.000 0.288 134 Y C 2.091 177.913 175.900 -0.130 0.000 1.146 134 Y CA 0.886 58.910 58.100 -0.127 0.000 1.164 134 Y CB -0.405 37.967 38.460 -0.147 0.000 0.982 134 Y HN 0.117 nan 8.280 nan 0.000 0.515 135 L N 0.049 121.223 121.223 -0.081 0.000 2.072 135 L HA 0.159 4.469 4.340 -0.049 0.000 0.205 135 L C 1.739 178.511 176.870 -0.164 0.000 1.079 135 L CA 1.613 56.365 54.840 -0.147 0.000 0.752 135 L CB -1.134 40.859 42.059 -0.109 0.000 0.906 135 L HN 0.510 nan 8.230 nan 0.000 0.436 136 G N -0.800 107.927 108.800 -0.121 0.000 2.596 136 G HA2 -0.358 3.573 3.960 -0.049 0.000 0.295 136 G HA3 -0.358 3.573 3.960 -0.049 0.000 0.295 136 G C 0.754 175.602 174.900 -0.088 0.000 1.240 136 G CA 0.078 45.117 45.100 -0.100 0.000 0.985 136 G HN 0.927 nan 8.290 nan 0.000 0.555 137 G N 0.198 108.947 108.800 -0.085 0.000 3.371 137 G HA2 0.453 4.384 3.960 -0.049 0.000 0.248 137 G HA3 0.453 4.384 3.960 -0.049 0.000 0.248 137 G C 0.786 175.632 174.900 -0.090 0.000 1.161 137 G CA 0.483 45.537 45.100 -0.077 0.000 0.796 137 G HN 0.650 nan 8.290 nan 0.000 0.539 138 R N -0.027 120.410 120.500 -0.106 0.000 2.637 138 R HA 0.255 4.566 4.340 -0.049 0.000 0.269 138 R C 0.709 176.920 176.300 -0.149 0.000 1.089 138 R CA -0.304 55.732 56.100 -0.106 0.000 1.177 138 R CB 1.075 31.315 30.300 -0.101 0.000 1.091 138 R HN 0.200 nan 8.270 nan 0.000 0.540 139 E N 0.549 120.634 120.200 -0.192 0.000 2.072 139 E HA -0.097 4.224 4.350 -0.049 0.000 0.190 139 E C -0.242 175.966 176.600 -0.654 0.000 0.982 139 E CA 1.161 57.283 56.400 -0.463 0.000 0.803 139 E CB 0.215 29.585 29.700 -0.551 0.000 0.755 139 E HN 0.377 nan 8.360 nan 0.000 0.453 140 W N -0.731 120.564 121.300 -0.008 0.000 2.902 140 W HA 0.353 4.981 4.660 -0.053 0.000 0.346 140 W C 0.841 177.342 176.519 -0.029 0.000 1.139 140 W CA -0.811 56.534 57.345 0.001 0.000 1.139 140 W CB 0.494 29.956 29.460 0.002 0.000 1.439 140 W HN -0.211 nan 8.180 nan 0.000 0.558 141 L N 1.065 122.439 121.223 0.252 0.000 2.042 141 L HA -0.071 4.240 4.340 -0.049 0.000 0.210 141 L C 0.265 177.211 176.870 0.125 0.000 1.076 141 L CA 1.443 56.377 54.840 0.157 0.000 0.749 141 L CB -0.403 41.753 42.059 0.161 0.000 0.893 141 L HN 0.272 nan 8.230 nan 0.000 0.432 142 I N -1.120 119.520 120.570 0.117 0.000 2.498 142 I HA 0.551 4.691 4.170 -0.049 0.000 0.290 142 I C 0.588 176.733 176.117 0.047 0.000 1.032 142 I CA -0.137 61.196 61.300 0.056 0.000 1.073 142 I CB 1.444 39.475 38.000 0.052 0.000 1.251 142 I HN 0.169 nan 8.210 nan 0.000 0.426 143 G N 5.610 114.423 108.800 0.022 0.000 2.601 143 G HA2 -0.209 3.722 3.960 -0.049 0.000 0.252 143 G HA3 -0.209 3.722 3.960 -0.049 0.000 0.252 143 G C 0.155 175.112 174.900 0.094 0.000 1.294 143 G CA 0.284 45.403 45.100 0.032 0.000 0.912 143 G HN 0.775 nan 8.290 nan 0.000 0.574 144 M N 0.124 119.779 119.600 0.092 0.000 2.484 144 M HA 0.601 5.052 4.480 -0.049 0.000 0.307 144 M C 0.518 176.938 176.300 0.200 0.000 1.149 144 M CA -0.251 55.155 55.300 0.178 0.000 0.972 144 M CB -0.408 32.257 32.600 0.108 0.000 1.400 144 M HN 1.578 nan 8.290 nan 0.000 0.508 145 S N -1.546 114.134 115.700 -0.033 0.000 2.579 145 S HA 0.750 5.190 4.470 -0.049 0.000 0.272 145 S C -0.560 173.462 174.600 -0.962 0.000 1.141 145 S CA -1.003 56.948 58.200 -0.415 0.000 0.843 145 S CB 1.685 64.757 63.200 -0.214 0.000 1.122 145 S HN 0.188 nan 8.310 nan 0.000 0.468 146 V N 2.575 121.562 119.914 -1.544 0.000 2.763 146 V HA 0.524 4.614 4.120 -0.049 0.000 0.306 146 V C 0.376 176.015 176.094 -0.759 0.000 1.059 146 V CA 1.235 62.667 62.300 -1.446 0.000 1.138 146 V CB 0.644 31.602 31.823 -1.441 0.000 0.940 146 V HN 1.338 nan 8.190 nan 0.000 0.489 147 T N 4.201 118.411 114.554 -0.572 0.000 2.864 147 T HA 0.395 4.715 4.350 -0.049 0.000 0.289 147 T C 0.680 175.058 174.700 -0.536 0.000 1.082 147 T CA -0.192 61.643 62.100 -0.441 0.000 1.009 147 T CB 1.382 70.097 68.868 -0.254 0.000 1.234 147 T HN 0.887 nan 8.240 nan 0.000 0.526 148 W N 0.200 121.157 121.300 -0.572 0.000 2.825 148 W HA 0.271 4.899 4.660 -0.053 0.000 0.243 148 W C 1.352 177.793 176.519 -0.131 0.000 1.293 148 W CA 0.375 57.422 57.345 -0.497 0.000 1.403 148 W CB -1.612 27.658 29.460 -0.317 0.000 1.134 148 W HN 0.797 nan 8.180 nan 0.000 0.666 149 A N 1.651 124.228 122.820 -0.405 0.000 1.929 149 A HA -0.176 4.114 4.320 -0.049 0.000 0.216 149 A C 1.864 179.505 177.584 0.094 0.000 1.176 149 A CA 1.748 53.627 52.037 -0.262 0.000 0.628 149 A CB -0.759 18.068 19.000 -0.289 0.000 0.816 149 A HN 0.127 nan 8.150 nan 0.000 0.444 150 D N -0.534 119.937 120.400 0.118 0.000 2.117 150 D HA -0.123 4.487 4.640 -0.049 0.000 0.197 150 D C 1.631 178.248 176.300 0.528 0.000 0.987 150 D CA 1.023 55.239 54.000 0.360 0.000 0.829 150 D CB -0.338 40.700 40.800 0.396 0.000 0.961 150 D HN 0.372 nan 8.370 nan 0.000 0.460 151 F N 0.585 120.685 119.950 0.249 0.000 2.095 151 F HA -0.195 4.306 4.527 -0.043 0.000 0.298 151 F C 2.406 178.332 175.800 0.210 0.000 1.104 151 F CA 0.405 58.572 58.000 0.278 0.000 1.232 151 F CB -1.364 37.807 39.000 0.284 0.000 0.987 151 F HN 0.010 nan 8.300 nan 0.000 0.475 152 Y N -0.467 119.996 120.300 0.272 0.000 2.224 152 Y HA -0.256 4.267 4.550 -0.045 0.000 0.289 152 Y C 2.504 178.494 175.900 0.150 0.000 1.146 152 Y CA 1.223 59.402 58.100 0.132 0.000 1.182 152 Y CB -0.816 37.692 38.460 0.080 0.000 0.983 152 Y HN 0.271 nan 8.280 nan 0.000 0.524 153 W N 0.966 122.334 121.300 0.114 0.000 2.355 153 W HA -0.209 4.432 4.660 -0.031 0.000 0.309 153 W C 2.019 178.556 176.519 0.029 0.000 1.206 153 W CA 1.871 59.234 57.345 0.030 0.000 1.284 153 W CB -0.259 29.248 29.460 0.079 0.000 1.145 153 W HN 0.103 nan 8.180 nan 0.000 0.502 154 E N 1.175 121.288 120.200 -0.143 0.000 2.110 154 E HA -0.220 4.100 4.350 -0.049 0.000 0.193 154 E C 2.128 178.570 176.600 -0.264 0.000 0.988 154 E CA 1.680 57.925 56.400 -0.259 0.000 0.804 154 E CB -0.602 29.163 29.700 0.109 0.000 0.745 154 E HN 0.429 nan 8.360 nan 0.000 0.458 155 I N 0.157 120.593 120.570 -0.223 0.000 2.202 155 I HA -0.325 3.815 4.170 -0.049 0.000 0.242 155 I C 2.731 178.663 176.117 -0.308 0.000 1.091 155 I CA 0.839 61.976 61.300 -0.272 0.000 1.368 155 I CB -0.270 37.528 38.000 -0.337 0.000 1.058 155 I HN 0.195 nan 8.210 nan 0.000 0.410 156 C N 0.453 119.495 119.300 -0.430 0.000 2.432 156 C HA -0.147 4.283 4.460 -0.049 0.000 0.277 156 C C 3.316 178.103 174.990 -0.340 0.000 1.249 156 C CA 1.435 60.221 59.018 -0.386 0.000 1.725 156 C CB -1.117 26.382 27.740 -0.401 0.000 2.028 156 C HN 0.647 nan 8.230 nan 0.000 0.477 157 S N 0.073 115.414 115.700 -0.598 0.000 2.399 157 S HA -0.175 4.266 4.470 -0.049 0.000 0.231 157 S C 1.557 175.965 174.600 -0.319 0.000 1.022 157 S CA 2.086 59.913 58.200 -0.623 0.000 0.983 157 S CB -0.979 61.423 63.200 -1.329 0.000 0.803 157 S HN 0.614 nan 8.310 nan 0.000 0.480 158 T N 2.222 116.613 114.554 -0.272 0.000 2.746 158 T HA -0.076 4.244 4.350 -0.049 0.000 0.267 158 T C 1.934 176.595 174.700 -0.064 0.000 1.039 158 T CA 2.041 64.061 62.100 -0.133 0.000 1.142 158 T CB -0.865 67.953 68.868 -0.085 0.000 0.866 158 T HN 0.600 nan 8.240 nan 0.000 0.444 159 T N 2.099 116.624 114.554 -0.048 0.000 2.857 159 T HA 0.156 4.477 4.350 -0.049 0.000 0.266 159 T C 1.985 176.783 174.700 0.164 0.000 1.048 159 T CA 0.585 62.722 62.100 0.062 0.000 1.139 159 T CB -0.291 68.627 68.868 0.082 0.000 0.874 159 T HN 0.239 nan 8.240 nan 0.000 0.455 160 L N 0.596 121.861 121.223 0.070 0.000 2.083 160 L HA -0.018 4.293 4.340 -0.049 0.000 0.209 160 L C 2.364 179.338 176.870 0.174 0.000 1.083 160 L CA 1.043 55.964 54.840 0.135 0.000 0.752 160 L CB -0.601 41.504 42.059 0.075 0.000 0.899 160 L HN 0.258 nan 8.230 nan 0.000 0.433 161 L N -0.898 120.365 121.223 0.066 0.000 2.265 161 L HA -0.186 4.125 4.340 -0.049 0.000 0.215 161 L C 2.414 179.299 176.870 0.026 0.000 1.117 161 L CA 0.545 55.411 54.840 0.044 0.000 0.782 161 L CB -0.343 41.712 42.059 -0.006 0.000 0.914 161 L HN 0.090 nan 8.230 nan 0.000 0.441 162 V N -0.906 119.006 119.914 -0.003 0.000 2.427 162 V HA -0.255 3.835 4.120 -0.049 0.000 0.248 162 V C 1.955 177.897 176.094 -0.253 0.000 1.051 162 V CA 1.812 64.009 62.300 -0.172 0.000 1.048 162 V CB -0.484 31.150 31.823 -0.314 0.000 0.666 162 V HN 0.292 nan 8.190 nan 0.000 0.456 163 F N -0.270 119.711 119.950 0.050 0.000 2.473 163 F HA 0.238 4.757 4.527 -0.013 0.000 0.294 163 F C 1.323 177.165 175.800 0.071 0.000 1.103 163 F CA 0.484 58.531 58.000 0.077 0.000 1.442 163 F CB 0.246 39.328 39.000 0.136 0.000 1.097 163 F HN -0.010 nan 8.300 nan 0.000 0.547 164 K N 0.150 120.683 120.400 0.223 0.000 2.752 164 K HA 0.337 4.628 4.320 -0.049 0.000 0.199 164 K C -2.396 174.260 176.600 0.094 0.000 1.069 164 K CA -2.031 54.346 56.287 0.149 0.000 1.033 164 K CB 0.772 33.374 32.500 0.170 0.000 1.229 164 K HN -0.246 nan 8.250 nan 0.000 0.572 165 P HA -0.196 nan 4.420 nan 0.000 0.217 165 P C 0.136 177.461 177.300 0.042 0.000 1.151 165 P CA 1.360 64.481 63.100 0.035 0.000 0.849 165 P CB 0.184 31.894 31.700 0.016 0.000 0.787 166 D N -1.465 118.963 120.400 0.046 0.000 2.325 166 D HA -0.035 4.576 4.640 -0.049 0.000 0.225 166 D C 1.566 177.906 176.300 0.067 0.000 1.096 166 D CA -0.182 53.845 54.000 0.045 0.000 0.844 166 D CB -1.076 39.742 40.800 0.030 0.000 0.925 166 D HN 0.012 nan 8.370 nan 0.000 0.513 167 L N -0.030 121.246 121.223 0.088 0.000 2.064 167 L HA -0.143 4.168 4.340 -0.049 0.000 0.216 167 L C 1.440 178.413 176.870 0.172 0.000 1.077 167 L CA 1.811 56.724 54.840 0.122 0.000 0.766 167 L CB -0.155 41.982 42.059 0.129 0.000 0.890 167 L HN 0.221 nan 8.230 nan 0.000 0.435 168 L N -1.181 120.142 121.223 0.166 0.000 2.910 168 L HA 0.155 4.466 4.340 -0.049 0.000 0.252 168 L C 1.084 178.033 176.870 0.132 0.000 1.195 168 L CA -0.341 54.635 54.840 0.227 0.000 1.003 168 L CB -0.251 41.952 42.059 0.240 0.000 1.328 168 L HN 0.063 nan 8.230 nan 0.000 0.540 169 D N 0.812 121.251 120.400 0.065 0.000 2.263 169 D HA -0.146 4.464 4.640 -0.049 0.000 0.208 169 D C 1.308 177.573 176.300 -0.059 0.000 0.971 169 D CA 1.302 55.307 54.000 0.010 0.000 0.867 169 D CB -0.009 40.792 40.800 0.003 0.000 0.929 169 D HN 0.420 nan 8.370 nan 0.000 0.492 170 N N -1.097 117.504 118.700 -0.163 0.000 2.270 170 N HA 0.027 4.737 4.740 -0.049 0.000 0.198 170 N C -0.414 174.722 175.510 -0.624 0.000 1.117 170 N CA 0.004 52.824 53.050 -0.384 0.000 0.845 170 N CB 0.379 38.571 38.487 -0.491 0.000 0.980 170 N HN 0.202 nan 8.380 nan 0.000 0.486 171 H N -0.613 118.472 119.070 0.026 0.000 2.439 171 H HA 0.150 4.676 4.556 -0.051 0.000 0.228 171 H C -1.824 173.528 175.328 0.040 0.000 1.423 171 H CA -1.492 54.571 56.048 0.025 0.000 1.386 171 H CB 0.915 30.694 29.762 0.029 0.000 1.641 171 H HN 0.101 nan 8.280 nan 0.000 0.508 172 P HA -0.214 nan 4.420 nan 0.000 0.219 172 P C 1.200 178.545 177.300 0.074 0.000 1.146 172 P CA 1.109 64.251 63.100 0.069 0.000 0.808 172 P CB 0.498 32.215 31.700 0.029 0.000 0.779 173 R N -0.467 120.073 120.500 0.066 0.000 2.115 173 R HA 0.027 4.338 4.340 -0.049 0.000 0.230 173 R C 2.561 178.893 176.300 0.054 0.000 1.111 173 R CA 0.874 56.994 56.100 0.034 0.000 0.976 173 R CB -0.696 29.607 30.300 0.004 0.000 0.870 173 R HN 0.285 nan 8.270 nan 0.000 0.445 174 L N 0.121 121.407 121.223 0.104 0.000 2.240 174 L HA -0.081 4.230 4.340 -0.049 0.000 0.211 174 L C 2.199 179.279 176.870 0.349 0.000 1.106 174 L CA 0.549 55.494 54.840 0.176 0.000 0.793 174 L CB -0.150 42.007 42.059 0.163 0.000 0.927 174 L HN 0.005 nan 8.230 nan 0.000 0.446 175 V N -0.713 119.341 119.914 0.234 0.000 2.379 175 V HA -0.223 3.867 4.120 -0.049 0.000 0.245 175 V C 2.520 178.698 176.094 0.140 0.000 1.044 175 V CA 2.111 64.522 62.300 0.185 0.000 1.036 175 V CB -0.548 31.348 31.823 0.123 0.000 0.664 175 V HN 0.428 nan 8.190 nan 0.000 0.453 176 T N 0.743 115.355 114.554 0.096 0.000 2.759 176 T HA -0.196 4.125 4.350 -0.049 0.000 0.269 176 T C 1.890 176.619 174.700 0.049 0.000 1.042 176 T CA 1.817 63.944 62.100 0.046 0.000 1.140 176 T CB -0.329 68.540 68.868 0.001 0.000 0.864 176 T HN 0.289 nan 8.240 nan 0.000 0.455 177 L N 1.231 122.512 121.223 0.098 0.000 2.046 177 L HA 0.016 4.326 4.340 -0.049 0.000 0.208 177 L C 2.425 179.446 176.870 0.251 0.000 1.077 177 L CA 1.676 56.597 54.840 0.135 0.000 0.747 177 L CB -0.515 41.664 42.059 0.200 0.000 0.896 177 L HN 0.059 nan 8.230 nan 0.000 0.432 178 R N -0.328 120.349 120.500 0.294 0.000 2.083 178 R HA -0.182 4.129 4.340 -0.049 0.000 0.237 178 R C 2.280 178.673 176.300 0.155 0.000 1.137 178 R CA 2.001 58.222 56.100 0.202 0.000 0.951 178 R CB -0.334 30.028 30.300 0.103 0.000 0.851 178 R HN 0.393 nan 8.270 nan 0.000 0.434 179 K N 0.552 121.023 120.400 0.118 0.000 2.097 179 K HA -0.155 4.136 4.320 -0.049 0.000 0.206 179 K C 2.027 178.691 176.600 0.106 0.000 1.049 179 K CA 1.333 57.674 56.287 0.089 0.000 0.933 179 K CB -0.043 32.492 32.500 0.059 0.000 0.717 179 K HN 0.157 nan 8.250 nan 0.000 0.442 180 K N 0.579 121.039 120.400 0.100 0.000 2.057 180 K HA -0.104 4.186 4.320 -0.049 0.000 0.207 180 K C 2.106 178.890 176.600 0.306 0.000 1.049 180 K CA 1.169 57.524 56.287 0.114 0.000 0.931 180 K CB -0.105 32.320 32.500 -0.125 0.000 0.714 180 K HN -0.065 nan 8.250 nan 0.000 0.440 181 V N 1.713 121.850 119.914 0.371 0.000 2.358 181 V HA -0.256 3.834 4.120 -0.049 0.000 0.246 181 V C 2.091 178.335 176.094 0.250 0.000 1.047 181 V CA 1.706 64.268 62.300 0.437 0.000 1.035 181 V CB -0.456 31.646 31.823 0.465 0.000 0.658 181 V HN 0.351 nan 8.190 nan 0.000 0.452 182 Q N -0.306 119.600 119.800 0.177 0.000 2.291 182 Q HA -0.073 4.237 4.340 -0.049 0.000 0.206 182 Q C 2.150 178.203 176.000 0.087 0.000 0.976 182 Q CA 1.410 57.270 55.803 0.095 0.000 0.875 182 Q CB -0.278 28.506 28.738 0.077 0.000 0.927 182 Q HN 0.686 nan 8.270 nan 0.000 0.450 183 A N 0.452 123.348 122.820 0.127 0.000 2.132 183 A HA 0.091 4.381 4.320 -0.049 0.000 0.213 183 A C 0.871 178.539 177.584 0.140 0.000 1.154 183 A CA -0.200 51.906 52.037 0.115 0.000 0.753 183 A CB 0.001 19.069 19.000 0.113 0.000 0.826 183 A HN 0.214 nan 8.150 nan 0.000 0.469 184 I N 1.179 121.865 120.570 0.193 0.000 2.742 184 I HA -0.008 4.132 4.170 -0.049 0.000 0.287 184 I C -1.400 174.800 176.117 0.139 0.000 1.186 184 I CA -1.188 60.243 61.300 0.218 0.000 1.417 184 I CB 0.764 38.957 38.000 0.321 0.000 1.377 184 I HN 0.102 nan 8.210 nan 0.000 0.556 185 P HA -0.326 nan 4.420 nan 0.000 0.218 185 P C 1.437 178.772 177.300 0.059 0.000 1.165 185 P CA 2.041 65.182 63.100 0.069 0.000 0.922 185 P CB 0.189 31.922 31.700 0.054 0.000 0.794 186 A N -1.157 121.699 122.820 0.060 0.000 1.933 186 A HA -0.167 4.123 4.320 -0.049 0.000 0.218 186 A C 2.326 179.946 177.584 0.060 0.000 1.175 186 A CA 1.996 54.065 52.037 0.053 0.000 0.628 186 A CB -1.638 17.374 19.000 0.019 0.000 0.814 186 A HN 0.074 nan 8.150 nan 0.000 0.444 187 V N -0.379 119.554 119.914 0.031 0.000 2.379 187 V HA -0.158 3.933 4.120 -0.049 0.000 0.245 187 V C 3.028 179.080 176.094 -0.070 0.000 1.044 187 V CA 1.649 63.875 62.300 -0.122 0.000 1.036 187 V CB -1.199 30.483 31.823 -0.236 0.000 0.664 187 V HN 0.598 nan 8.190 nan 0.000 0.453 188 A N 0.733 123.548 122.820 -0.008 0.000 1.908 188 A HA -0.312 3.979 4.320 -0.049 0.000 0.218 188 A C 2.068 179.650 177.584 -0.004 0.000 1.181 188 A CA 2.463 54.497 52.037 -0.005 0.000 0.627 188 A CB -0.895 18.119 19.000 0.022 0.000 0.818 188 A HN 0.619 nan 8.150 nan 0.000 0.445 189 N N -1.089 117.631 118.700 0.032 0.000 2.120 189 N HA -0.199 4.511 4.740 -0.049 0.000 0.188 189 N C 1.655 177.205 175.510 0.067 0.000 1.024 189 N CA 1.894 54.971 53.050 0.046 0.000 0.852 189 N CB -0.383 38.147 38.487 0.071 0.000 1.003 189 N HN 0.729 nan 8.380 nan 0.000 0.424 190 W N 0.925 122.180 121.300 -0.075 0.000 2.381 190 W HA -0.095 4.547 4.660 -0.030 0.000 0.301 190 W C 1.496 177.978 176.519 -0.063 0.000 1.205 190 W CA 0.777 58.082 57.345 -0.067 0.000 1.285 190 W CB -0.310 29.082 29.460 -0.114 0.000 1.133 190 W HN 0.091 nan 8.180 nan 0.000 0.521 191 I N 1.131 121.539 120.570 -0.269 0.000 2.286 191 I HA -0.336 3.805 4.170 -0.049 0.000 0.248 191 I C 2.548 178.500 176.117 -0.275 0.000 1.115 191 I CA 1.710 62.827 61.300 -0.306 0.000 1.392 191 I CB -0.560 37.360 38.000 -0.134 0.000 1.065 191 I HN -0.059 nan 8.210 nan 0.000 0.418 192 K N 0.937 121.223 120.400 -0.191 0.000 2.167 192 K HA -0.062 4.229 4.320 -0.049 0.000 0.203 192 K C 2.177 178.669 176.600 -0.180 0.000 1.052 192 K CA 0.957 57.157 56.287 -0.145 0.000 0.956 192 K CB 0.150 32.602 32.500 -0.080 0.000 0.735 192 K HN 0.195 nan 8.250 nan 0.000 0.451 193 R N 0.651 121.011 120.500 -0.233 0.000 2.223 193 R HA 0.052 4.363 4.340 -0.049 0.000 0.198 193 R C 0.360 176.441 176.300 -0.364 0.000 0.984 193 R CA -0.075 55.893 56.100 -0.220 0.000 1.018 193 R CB 0.135 30.370 30.300 -0.107 0.000 0.945 193 R HN 0.205 nan 8.270 nan 0.000 0.479 194 R N 2.265 122.334 120.500 -0.718 0.000 2.756 194 R HA 0.120 4.430 4.340 -0.049 0.000 0.264 194 R C -2.446 173.635 176.300 -0.365 0.000 1.026 194 R CA -1.303 54.285 56.100 -0.854 0.000 1.121 194 R CB -0.622 28.875 30.300 -1.338 0.000 0.999 194 R HN -0.247 nan 8.270 nan 0.000 0.449 195 P HA -0.025 nan 4.420 nan 0.000 0.268 195 P C -0.997 176.253 177.300 -0.084 0.000 1.204 195 P CA 0.127 63.173 63.100 -0.089 0.000 0.768 195 P CB 0.582 32.275 31.700 -0.011 0.000 0.842 196 Q N 1.620 121.379 119.800 -0.068 0.000 2.323 196 Q HA 0.332 4.643 4.340 -0.049 0.000 0.257 196 Q C 0.170 176.152 176.000 -0.031 0.000 1.022 196 Q CA -0.026 55.743 55.803 -0.057 0.000 0.919 196 Q CB 0.450 29.154 28.738 -0.057 0.000 1.220 196 Q HN 0.498 nan 8.270 nan 0.000 0.427 197 T N -1.486 113.057 114.554 -0.019 0.000 2.906 197 T HA 0.336 4.657 4.350 -0.049 0.000 0.295 197 T C 0.558 175.252 174.700 -0.010 0.000 1.075 197 T CA -1.002 61.094 62.100 -0.007 0.000 1.005 197 T CB 1.831 70.709 68.868 0.017 0.000 1.136 197 T HN 0.320 nan 8.240 nan 0.000 0.498 198 K N 0.574 120.965 120.400 -0.015 0.000 2.002 198 K HA 0.206 4.496 4.320 -0.049 0.000 0.209 198 K C 0.560 177.163 176.600 0.004 0.000 1.048 198 K CA 1.260 57.534 56.287 -0.022 0.000 0.930 198 K CB -0.651 31.834 32.500 -0.024 0.000 0.714 198 K HN 0.690 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.240 121.223 0.028 0.000 2.949 199 L HA 0.000 4.310 4.340 -0.049 0.000 0.249 199 L CA 0.000 54.877 54.840 0.061 0.000 0.813 199 L CB 0.000 42.086 42.059 0.045 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502