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 3ghv_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFKRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKFRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.080 176.094 -0.023 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 2 G N 1.525 110.305 108.800 -0.033 0.000 2.666 2 G HA2 0.574 4.537 3.960 0.005 0.000 0.207 2 G HA3 0.574 4.537 3.960 0.005 0.000 0.207 2 G C 0.417 175.271 174.900 -0.076 0.000 1.481 2 G CA 0.300 45.376 45.100 -0.040 0.000 1.071 2 G HN 1.274 nan 8.290 nan 0.000 0.572 3 S N -1.129 114.503 115.700 -0.114 0.000 2.593 3 S HA 0.421 4.894 4.470 0.005 0.000 0.269 3 S C -0.351 174.102 174.600 -0.246 0.000 1.334 3 S CA -0.454 57.636 58.200 -0.183 0.000 1.015 3 S CB 1.326 64.399 63.200 -0.211 0.000 0.912 3 S HN 0.586 nan 8.310 nan 0.000 0.541 4 L N 2.242 123.324 121.223 -0.235 0.000 2.295 4 L HA 0.604 4.947 4.340 0.005 0.000 0.285 4 L C -0.821 175.898 176.870 -0.251 0.000 1.035 4 L CA -0.126 54.580 54.840 -0.224 0.000 0.806 4 L CB 0.849 42.840 42.059 -0.113 0.000 1.214 4 L HN 0.840 nan 8.230 nan 0.000 0.426 5 N N 3.380 121.893 118.700 -0.311 0.000 2.331 5 N HA 0.431 5.173 4.740 0.005 0.000 0.280 5 N C -1.639 173.874 175.510 0.004 0.000 1.155 5 N CA -0.462 52.416 53.050 -0.287 0.000 0.822 5 N CB 1.833 39.708 38.487 -1.020 0.000 1.619 5 N HN 0.474 nan 8.380 nan 0.000 0.476 6 C N 1.193 120.640 119.300 0.246 0.000 2.397 6 C HA 0.693 5.156 4.460 0.005 0.000 0.343 6 C C 0.436 175.787 174.990 0.601 0.000 1.188 6 C CA -0.629 58.662 59.018 0.454 0.000 1.992 6 C CB 0.577 28.581 27.740 0.439 0.000 2.358 6 C HN 0.699 nan 8.230 nan 0.000 0.518 7 I N 2.006 122.970 120.570 0.657 0.000 2.619 7 I HA 0.826 4.998 4.170 0.005 0.000 0.292 7 I C -1.232 175.152 176.117 0.446 0.000 1.100 7 I CA -0.220 61.415 61.300 0.559 0.000 1.043 7 I CB 1.534 39.811 38.000 0.461 0.000 1.239 7 I HN 0.510 nan 8.210 nan 0.000 0.420 8 V N 6.116 126.168 119.914 0.230 0.000 3.204 8 V HA 0.874 4.997 4.120 0.005 0.000 0.298 8 V C -1.374 174.741 176.094 0.036 0.000 1.328 8 V CA -0.192 62.139 62.300 0.052 0.000 1.035 8 V CB 2.222 33.721 31.823 -0.539 0.000 1.095 8 V HN 0.898 nan 8.190 nan 0.000 0.442 9 A N 3.589 126.453 122.820 0.073 0.000 2.331 9 A HA 0.908 5.231 4.320 0.005 0.000 0.320 9 A C -1.207 176.411 177.584 0.056 0.000 1.138 9 A CA -0.449 51.600 52.037 0.019 0.000 0.790 9 A CB 1.696 20.727 19.000 0.051 0.000 1.206 9 A HN 1.593 nan 8.150 nan 0.000 0.470 10 V N 2.822 122.665 119.914 -0.120 0.000 2.808 10 V HA 0.656 4.779 4.120 0.005 0.000 0.308 10 V C 0.298 176.361 176.094 -0.051 0.000 1.099 10 V CA 0.094 62.397 62.300 0.004 0.000 0.920 10 V CB 2.332 34.081 31.823 -0.122 0.000 1.014 10 V HN 1.440 nan 8.190 nan 0.000 0.425 11 S N 4.384 120.175 115.700 0.152 0.000 2.641 11 S HA 0.273 4.745 4.470 0.005 0.000 0.261 11 S C 0.807 175.488 174.600 0.134 0.000 1.257 11 S CA -0.052 58.249 58.200 0.168 0.000 0.983 11 S CB 0.913 64.391 63.200 0.463 0.000 0.990 11 S HN 0.809 nan 8.310 nan 0.000 0.572 12 Q N 1.037 120.908 119.800 0.118 0.000 2.170 12 Q HA -0.107 4.236 4.340 0.005 0.000 0.203 12 Q C 1.055 177.128 176.000 0.121 0.000 0.976 12 Q CA 1.300 57.154 55.803 0.086 0.000 0.858 12 Q CB -0.382 28.386 28.738 0.050 0.000 0.907 12 Q HN 0.847 nan 8.270 nan 0.000 0.433 13 N N -0.148 118.658 118.700 0.175 0.000 2.362 13 N HA -0.023 4.720 4.740 0.005 0.000 0.211 13 N C 0.090 175.805 175.510 0.342 0.000 1.170 13 N CA 0.245 53.427 53.050 0.219 0.000 0.828 13 N CB 0.425 39.052 38.487 0.233 0.000 1.034 13 N HN 0.093 nan 8.380 nan 0.000 0.475 14 M N -2.080 117.700 119.600 0.301 0.000 2.939 14 M HA -0.118 4.365 4.480 0.005 0.000 0.194 14 M C 0.478 177.026 176.300 0.414 0.000 0.617 14 M CA 0.644 56.166 55.300 0.371 0.000 0.734 14 M CB -2.288 30.542 32.600 0.382 0.000 2.637 14 M HN 0.374 nan 8.290 nan 0.000 0.316 15 G N 1.170 110.136 108.800 0.277 0.000 2.432 15 G HA2 0.519 4.481 3.960 0.005 0.000 0.257 15 G HA3 0.519 4.481 3.960 0.005 0.000 0.257 15 G C 1.031 175.972 174.900 0.069 0.000 1.238 15 G CA -0.006 45.050 45.100 -0.073 0.000 0.838 15 G HN 0.720 nan 8.290 nan 0.000 0.547 16 I N -0.284 120.230 120.570 -0.092 0.000 4.592 16 I HA 0.526 4.699 4.170 0.005 0.000 0.329 16 I C 0.678 176.657 176.117 -0.231 0.000 1.309 16 I CA -0.203 61.090 61.300 -0.011 0.000 1.243 16 I CB 0.938 39.031 38.000 0.155 0.000 1.241 16 I HN 0.555 nan 8.210 nan 0.000 0.434 17 G N 1.332 109.956 108.800 -0.295 0.000 2.704 17 G HA2 0.604 4.567 3.960 0.005 0.000 0.293 17 G HA3 0.604 4.567 3.960 0.005 0.000 0.293 17 G C -1.980 172.754 174.900 -0.275 0.000 1.421 17 G CA -0.658 44.268 45.100 -0.290 0.000 0.870 17 G HN 0.115 nan 8.290 nan 0.000 0.492 18 K N 0.570 120.832 120.400 -0.229 0.000 2.565 18 K HA 0.331 4.654 4.320 0.005 0.000 0.251 18 K C -0.314 176.216 176.600 -0.116 0.000 0.956 18 K CA -0.687 55.508 56.287 -0.153 0.000 0.809 18 K CB 0.849 33.262 32.500 -0.145 0.000 1.267 18 K HN 0.445 nan 8.250 nan 0.000 0.438 19 N N 2.479 121.136 118.700 -0.071 0.000 2.727 19 N HA -0.214 4.529 4.740 0.005 0.000 0.249 19 N C 0.474 175.948 175.510 -0.059 0.000 1.048 19 N CA 1.739 54.758 53.050 -0.052 0.000 0.714 19 N CB -1.365 37.095 38.487 -0.045 0.000 0.959 19 N HN 1.106 nan 8.380 nan 0.000 0.544 20 G N -1.852 106.911 108.800 -0.062 0.000 2.159 20 G HA2 -0.315 3.648 3.960 0.005 0.000 0.256 20 G HA3 -0.315 3.648 3.960 0.005 0.000 0.256 20 G C -0.193 174.660 174.900 -0.079 0.000 0.977 20 G CA 0.725 45.794 45.100 -0.051 0.000 0.652 20 G HN 0.697 nan 8.290 nan 0.000 0.531 21 D N -1.250 119.076 120.400 -0.123 0.000 2.781 21 D HA 0.616 5.259 4.640 0.005 0.000 0.295 21 D C 0.568 176.703 176.300 -0.275 0.000 1.143 21 D CA -0.699 53.203 54.000 -0.165 0.000 1.076 21 D CB 0.746 41.465 40.800 -0.135 0.000 1.444 21 D HN 0.100 nan 8.370 nan 0.000 0.567 22 L N 1.204 122.196 121.223 -0.386 0.000 2.436 22 L HA 0.266 4.609 4.340 0.005 0.000 0.265 22 L C -1.328 175.027 176.870 -0.857 0.000 1.168 22 L CA -1.389 52.994 54.840 -0.762 0.000 0.815 22 L CB 0.715 42.179 42.059 -0.992 0.000 1.109 22 L HN 0.321 nan 8.230 nan 0.000 0.462 23 P HA -0.068 nan 4.420 nan 0.000 0.225 23 P C -0.897 176.022 177.300 -0.634 0.000 1.156 23 P CA 0.760 63.459 63.100 -0.669 0.000 0.787 23 P CB 0.119 31.572 31.700 -0.411 0.000 0.802 24 W N -0.348 120.559 121.300 -0.656 0.000 2.647 24 W HA 0.655 5.318 4.660 0.005 0.000 0.353 24 W C -2.524 173.754 176.519 -0.402 0.000 1.080 24 W CA -2.992 53.827 57.345 -0.876 0.000 1.208 24 W CB -1.094 27.635 29.460 -1.219 0.000 1.396 24 W HN -0.330 nan 8.180 nan 0.000 0.573 25 P HA 0.186 nan 4.420 nan 0.000 0.273 25 P C -2.333 174.963 177.300 -0.007 0.000 1.250 25 P CA -1.115 61.975 63.100 -0.015 0.000 0.793 25 P CB -0.126 31.595 31.700 0.036 0.000 1.011 26 P HA 0.133 nan 4.420 nan 0.000 0.264 26 P C -0.590 176.622 177.300 -0.147 0.000 1.193 26 P CA 0.659 63.708 63.100 -0.085 0.000 0.763 26 P CB 0.137 31.890 31.700 0.088 0.000 0.810 27 L N 4.684 125.681 121.223 -0.376 0.000 2.313 27 L HA 0.326 4.668 4.340 0.005 0.000 0.273 27 L C 1.650 178.349 176.870 -0.284 0.000 1.028 27 L CA -0.824 53.840 54.840 -0.294 0.000 0.871 27 L CB 1.146 42.947 42.059 -0.430 0.000 1.242 27 L HN 0.309 nan 8.230 nan 0.000 0.434 28 R N 1.017 121.482 120.500 -0.058 0.000 2.092 28 R HA -0.086 4.256 4.340 0.005 0.000 0.231 28 R C 0.974 177.338 176.300 0.107 0.000 1.119 28 R CA 1.142 57.283 56.100 0.069 0.000 0.970 28 R CB -0.808 29.552 30.300 0.100 0.000 0.864 28 R HN 0.461 nan 8.270 nan 0.000 0.440 29 N N 1.014 119.780 118.700 0.109 0.000 2.396 29 N HA -0.093 4.650 4.740 0.005 0.000 0.180 29 N C 1.523 177.181 175.510 0.246 0.000 1.028 29 N CA 0.669 53.829 53.050 0.184 0.000 0.893 29 N CB -0.030 38.579 38.487 0.203 0.000 0.967 29 N HN 0.334 nan 8.380 nan 0.000 0.440 30 E N 0.294 120.565 120.200 0.118 0.000 2.072 30 E HA -0.055 4.298 4.350 0.005 0.000 0.190 30 E C 1.378 178.104 176.600 0.211 0.000 0.982 30 E CA 0.591 57.030 56.400 0.065 0.000 0.803 30 E CB -0.084 29.336 29.700 -0.467 0.000 0.755 30 E HN 0.154 nan 8.360 nan 0.000 0.453 31 F N 1.284 121.279 119.950 0.075 0.000 2.126 31 F HA -0.100 4.430 4.527 0.004 0.000 0.299 31 F C 2.558 178.415 175.800 0.095 0.000 1.096 31 F CA 0.989 59.016 58.000 0.046 0.000 1.255 31 F CB -0.615 38.339 39.000 -0.078 0.000 0.997 31 F HN -0.002 nan 8.300 nan 0.000 0.479 32 R N -1.435 119.234 120.500 0.280 0.000 2.115 32 R HA -0.209 4.134 4.340 0.005 0.000 0.230 32 R C 2.147 178.529 176.300 0.137 0.000 1.111 32 R CA 1.440 57.636 56.100 0.161 0.000 0.976 32 R CB -0.808 29.573 30.300 0.135 0.000 0.870 32 R HN 0.358 nan 8.270 nan 0.000 0.445 33 Y N 0.631 120.979 120.300 0.081 0.000 2.114 33 Y HA -0.320 4.233 4.550 0.004 0.000 0.284 33 Y C 2.090 177.948 175.900 -0.070 0.000 1.143 33 Y CA 1.808 59.891 58.100 -0.028 0.000 1.135 33 Y CB -0.439 38.008 38.460 -0.021 0.000 0.980 33 Y HN 0.025 nan 8.280 nan 0.000 0.499 34 F N 1.474 121.403 119.950 -0.034 0.000 2.091 34 F HA -0.285 4.244 4.527 0.003 0.000 0.299 34 F C 2.471 178.059 175.800 -0.352 0.000 1.103 34 F CA 2.530 60.410 58.000 -0.200 0.000 1.228 34 F CB -0.554 38.453 39.000 0.012 0.000 0.984 34 F HN 0.050 nan 8.300 nan 0.000 0.477 35 K N 0.375 120.662 120.400 -0.189 0.000 2.026 35 K HA -0.242 4.081 4.320 0.005 0.000 0.208 35 K C 2.523 178.871 176.600 -0.420 0.000 1.048 35 K CA 1.559 57.664 56.287 -0.303 0.000 0.929 35 K CB -0.371 32.075 32.500 -0.089 0.000 0.713 35 K HN 0.328 nan 8.250 nan 0.000 0.439 36 R N -0.155 120.136 120.500 -0.350 0.000 2.081 36 R HA -0.102 4.241 4.340 0.005 0.000 0.235 36 R C 2.209 178.204 176.300 -0.509 0.000 1.131 36 R CA 1.581 57.478 56.100 -0.337 0.000 0.960 36 R CB -0.058 30.100 30.300 -0.236 0.000 0.856 36 R HN 0.204 nan 8.270 nan 0.000 0.436 37 M N 0.427 119.549 119.600 -0.797 0.000 2.132 37 M HA -0.082 4.401 4.480 0.005 0.000 0.263 37 M C 2.369 177.917 176.300 -1.254 0.000 1.065 37 M CA 2.162 56.869 55.300 -0.988 0.000 1.122 37 M CB -1.159 30.643 32.600 -1.329 0.000 1.365 37 M HN 0.314 nan 8.290 nan 0.000 0.411 38 T N -3.226 110.424 114.554 -1.506 0.000 2.985 38 T HA -0.023 4.330 4.350 0.005 0.000 0.266 38 T C 1.701 175.956 174.700 -0.742 0.000 1.076 38 T CA 1.585 62.703 62.100 -1.637 0.000 1.135 38 T CB -0.565 67.406 68.868 -1.495 0.000 0.890 38 T HN 0.261 nan 8.240 nan 0.000 0.480 39 T N 1.699 115.937 114.554 -0.526 0.000 3.009 39 T HA 0.103 4.456 4.350 0.005 0.000 0.258 39 T C 0.809 175.413 174.700 -0.159 0.000 1.063 39 T CA 0.540 62.485 62.100 -0.258 0.000 1.139 39 T CB -0.221 68.524 68.868 -0.205 0.000 0.890 39 T HN 0.403 nan 8.240 nan 0.000 0.471 40 T N 2.950 117.399 114.554 -0.176 0.000 2.779 40 T HA 0.359 4.712 4.350 0.005 0.000 0.296 40 T C -0.054 174.639 174.700 -0.011 0.000 0.938 40 T CA -0.137 61.912 62.100 -0.085 0.000 1.119 40 T CB 0.760 69.569 68.868 -0.098 0.000 0.891 40 T HN 0.156 nan 8.240 nan 0.000 0.526 41 S N 1.807 117.509 115.700 0.004 0.000 2.482 41 S HA 0.376 4.849 4.470 0.005 0.000 0.303 41 S C 1.290 175.902 174.600 0.020 0.000 1.091 41 S CA -0.663 57.555 58.200 0.030 0.000 1.057 41 S CB 1.139 64.356 63.200 0.029 0.000 1.031 41 S HN 0.690 nan 8.310 nan 0.000 0.485 42 S N 3.081 118.797 115.700 0.027 0.000 2.562 42 S HA 0.149 4.622 4.470 0.005 0.000 0.221 42 S C 0.273 174.881 174.600 0.014 0.000 0.975 42 S CA -0.113 58.099 58.200 0.019 0.000 0.918 42 S CB -0.282 62.933 63.200 0.024 0.000 0.772 42 S HN 0.510 nan 8.310 nan 0.000 0.531 43 V N 2.525 122.448 119.914 0.014 0.000 2.370 43 V HA 0.337 4.460 4.120 0.005 0.000 0.283 43 V C 0.065 176.164 176.094 0.008 0.000 1.023 43 V CA -0.900 61.406 62.300 0.011 0.000 0.857 43 V CB 1.326 33.156 31.823 0.011 0.000 0.985 43 V HN 0.378 nan 8.190 nan 0.000 0.443 44 E N 3.025 123.229 120.200 0.006 0.000 2.414 44 E HA 0.338 4.691 4.350 0.005 0.000 0.263 44 E C 1.236 177.838 176.600 0.004 0.000 1.000 44 E CA 0.861 57.264 56.400 0.004 0.000 0.914 44 E CB 0.735 30.437 29.700 0.003 0.000 0.948 44 E HN 1.077 nan 8.360 nan 0.000 0.444 45 G N 2.942 111.744 108.800 0.003 0.000 2.162 45 G HA2 -0.310 3.653 3.960 0.005 0.000 0.260 45 G HA3 -0.310 3.653 3.960 0.005 0.000 0.260 45 G C 0.032 174.934 174.900 0.003 0.000 0.976 45 G CA 0.438 45.539 45.100 0.002 0.000 0.655 45 G HN 0.425 nan 8.290 nan 0.000 0.533 46 K N -0.422 119.982 120.400 0.005 0.000 2.281 46 K HA 0.675 4.998 4.320 0.005 0.000 0.242 46 K C 0.033 176.640 176.600 0.012 0.000 0.971 46 K CA -0.732 55.559 56.287 0.007 0.000 0.834 46 K CB 1.586 34.091 32.500 0.008 0.000 1.181 46 K HN 0.275 nan 8.250 nan 0.000 0.435 47 Q N 0.636 120.446 119.800 0.017 0.000 2.416 47 Q HA 0.354 4.696 4.340 0.005 0.000 0.279 47 Q C -0.854 175.172 176.000 0.044 0.000 1.101 47 Q CA -1.182 54.637 55.803 0.026 0.000 0.830 47 Q CB 1.608 30.361 28.738 0.026 0.000 1.402 47 Q HN 0.398 nan 8.270 nan 0.000 0.445 48 N N 0.809 119.549 118.700 0.067 0.000 2.493 48 N HA 0.371 5.114 4.740 0.005 0.000 0.275 48 N C -1.165 174.420 175.510 0.125 0.000 1.186 48 N CA -0.417 52.707 53.050 0.124 0.000 0.978 48 N CB 0.747 39.368 38.487 0.225 0.000 1.184 48 N HN 0.365 nan 8.380 nan 0.000 0.487 49 L N 1.164 122.470 121.223 0.139 0.000 2.322 49 L HA 0.525 4.867 4.340 0.005 0.000 0.281 49 L C -0.706 176.273 176.870 0.181 0.000 1.014 49 L CA -0.879 54.039 54.840 0.130 0.000 0.815 49 L CB 1.397 43.491 42.059 0.058 0.000 1.247 49 L HN 0.346 nan 8.230 nan 0.000 0.421 50 V N 3.414 123.437 119.914 0.182 0.000 2.435 50 V HA 0.636 4.759 4.120 0.005 0.000 0.290 50 V C -0.171 176.019 176.094 0.161 0.000 1.030 50 V CA -0.541 61.879 62.300 0.200 0.000 0.881 50 V CB 1.283 33.222 31.823 0.194 0.000 0.983 50 V HN 0.708 nan 8.190 nan 0.000 0.445 51 I N 6.676 127.330 120.570 0.141 0.000 2.406 51 I HA 0.668 4.841 4.170 0.005 0.000 0.290 51 I C -0.066 176.097 176.117 0.077 0.000 0.999 51 I CA -0.505 60.847 61.300 0.086 0.000 1.124 51 I CB 1.801 39.827 38.000 0.044 0.000 1.289 51 I HN 0.886 nan 8.210 nan 0.000 0.441 52 M N 4.282 123.917 119.600 0.060 0.000 2.520 52 M HA 0.692 5.174 4.480 0.005 0.000 0.283 52 M C -0.458 175.860 176.300 0.030 0.000 1.237 52 M CA -0.670 54.657 55.300 0.045 0.000 0.885 52 M CB 1.893 34.556 32.600 0.105 0.000 1.727 52 M HN 0.480 nan 8.290 nan 0.000 0.468 53 G N 1.267 110.073 108.800 0.011 0.000 2.667 53 G HA2 0.180 4.142 3.960 0.005 0.000 0.250 53 G HA3 0.180 4.142 3.960 0.005 0.000 0.250 53 G C 0.215 175.169 174.900 0.090 0.000 1.212 53 G CA -0.361 44.759 45.100 0.033 0.000 0.874 53 G HN 1.034 nan 8.290 nan 0.000 0.561 54 K N -0.075 120.390 120.400 0.107 0.000 2.057 54 K HA -0.090 4.233 4.320 0.005 0.000 0.207 54 K C 2.323 179.120 176.600 0.327 0.000 1.049 54 K CA 1.403 57.812 56.287 0.203 0.000 0.931 54 K CB -0.152 32.464 32.500 0.194 0.000 0.714 54 K HN 0.488 nan 8.250 nan 0.000 0.440 55 K N -0.338 120.192 120.400 0.218 0.000 2.097 55 K HA -0.072 4.251 4.320 0.005 0.000 0.205 55 K C 2.097 178.795 176.600 0.164 0.000 1.050 55 K CA 1.681 58.091 56.287 0.206 0.000 0.938 55 K CB -0.120 32.445 32.500 0.109 0.000 0.718 55 K HN 0.146 nan 8.250 nan 0.000 0.442 56 T N 1.116 115.737 114.554 0.111 0.000 2.746 56 T HA -0.199 4.154 4.350 0.005 0.000 0.267 56 T C 1.220 175.952 174.700 0.054 0.000 1.039 56 T CA 1.100 63.233 62.100 0.056 0.000 1.142 56 T CB -0.290 68.596 68.868 0.030 0.000 0.866 56 T HN 0.458 nan 8.240 nan 0.000 0.444 57 W N 1.325 122.567 121.300 -0.096 0.000 2.315 57 W HA -0.216 4.448 4.660 0.006 0.000 0.323 57 W C 1.459 177.816 176.519 -0.270 0.000 1.233 57 W CA 1.186 58.389 57.345 -0.238 0.000 1.267 57 W CB -0.747 28.483 29.460 -0.384 0.000 1.160 57 W HN 0.300 nan 8.180 nan 0.000 0.474 58 F N 1.639 121.601 119.950 0.020 0.000 2.604 58 F HA -0.156 4.374 4.527 0.005 0.000 0.298 58 F C 2.825 178.533 175.800 -0.153 0.000 1.131 58 F CA 1.477 59.413 58.000 -0.106 0.000 1.457 58 F CB -0.551 38.481 39.000 0.055 0.000 1.095 58 F HN -0.115 nan 8.300 nan 0.000 0.574 59 S N -0.018 115.674 115.700 -0.013 0.000 2.489 59 S HA 0.013 4.486 4.470 0.005 0.000 0.228 59 S C 0.677 175.182 174.600 -0.157 0.000 0.995 59 S CA 0.071 58.228 58.200 -0.070 0.000 0.934 59 S CB -0.758 62.405 63.200 -0.062 0.000 0.771 59 S HN 0.218 nan 8.310 nan 0.000 0.522 60 I N 3.046 123.457 120.570 -0.264 0.000 2.441 60 I HA 0.294 4.467 4.170 0.005 0.000 0.287 60 I C -2.361 173.603 176.117 -0.255 0.000 1.049 60 I CA -2.570 58.549 61.300 -0.302 0.000 1.381 60 I CB 0.671 38.429 38.000 -0.404 0.000 1.409 60 I HN 0.005 nan 8.210 nan 0.000 0.523 61 P HA -0.089 nan 4.420 nan 0.000 0.265 61 P C 0.701 177.890 177.300 -0.186 0.000 1.187 61 P CA 0.042 63.077 63.100 -0.108 0.000 0.766 61 P CB 0.546 32.244 31.700 -0.004 0.000 0.820 62 E N 4.365 124.448 120.200 -0.195 0.000 2.118 62 E HA -0.249 4.104 4.350 0.005 0.000 0.195 62 E C 1.379 177.831 176.600 -0.247 0.000 0.992 62 E CA 1.626 57.897 56.400 -0.216 0.000 0.804 62 E CB -0.003 29.617 29.700 -0.133 0.000 0.741 62 E HN 0.521 nan 8.360 nan 0.000 0.458 63 K N -0.920 119.281 120.400 -0.332 0.000 2.360 63 K HA -0.111 4.212 4.320 0.005 0.000 0.201 63 K C 1.206 177.462 176.600 -0.573 0.000 1.046 63 K CA 1.083 57.086 56.287 -0.474 0.000 0.945 63 K CB -0.272 31.835 32.500 -0.656 0.000 0.750 63 K HN 0.025 nan 8.250 nan 0.000 0.464 64 F N 1.662 121.503 119.950 -0.181 0.000 2.639 64 F HA 0.318 4.848 4.527 0.004 0.000 0.302 64 F C 0.231 175.893 175.800 -0.230 0.000 1.097 64 F CA -0.611 57.275 58.000 -0.189 0.000 1.294 64 F CB 0.383 39.247 39.000 -0.226 0.000 1.027 64 F HN -0.200 nan 8.300 nan 0.000 0.550 65 R N 1.670 122.069 120.500 -0.169 0.000 2.460 65 R HA 0.373 4.716 4.340 0.005 0.000 0.303 65 R C -2.387 173.858 176.300 -0.092 0.000 0.968 65 R CA -1.763 54.152 56.100 -0.308 0.000 0.889 65 R CB 0.829 30.693 30.300 -0.726 0.000 1.123 65 R HN -0.119 nan 8.270 nan 0.000 0.455 66 P HA 0.021 nan 4.420 nan 0.000 0.272 66 P C -0.261 177.082 177.300 0.071 0.000 1.230 66 P CA -0.234 62.935 63.100 0.114 0.000 0.788 66 P CB 0.717 32.455 31.700 0.064 0.000 0.949 67 L N 1.573 122.853 121.223 0.095 0.000 2.615 67 L HA -0.006 4.337 4.340 0.005 0.000 0.271 67 L C 1.470 178.403 176.870 0.104 0.000 1.183 67 L CA -0.074 54.821 54.840 0.091 0.000 0.933 67 L CB -0.509 41.618 42.059 0.114 0.000 1.199 67 L HN 0.461 nan 8.230 nan 0.000 0.487 68 K N 2.610 123.062 120.400 0.086 0.000 2.489 68 K HA 0.229 4.552 4.320 0.005 0.000 0.278 68 K C 0.997 177.630 176.600 0.055 0.000 1.000 68 K CA 0.242 56.577 56.287 0.080 0.000 1.012 68 K CB 0.417 32.960 32.500 0.071 0.000 0.903 68 K HN 0.751 nan 8.250 nan 0.000 0.485 69 G N 1.953 110.790 108.800 0.063 0.000 2.168 69 G HA2 -0.324 3.639 3.960 0.005 0.000 0.263 69 G HA3 -0.324 3.639 3.960 0.005 0.000 0.263 69 G C -0.252 174.669 174.900 0.037 0.000 0.977 69 G CA 0.567 45.687 45.100 0.034 0.000 0.659 69 G HN 0.686 nan 8.290 nan 0.000 0.533 70 R N -0.903 119.644 120.500 0.078 0.000 2.750 70 R HA 0.698 5.041 4.340 0.005 0.000 0.281 70 R C 0.131 176.546 176.300 0.191 0.000 0.972 70 R CA -1.001 55.157 56.100 0.096 0.000 0.912 70 R CB 1.499 31.837 30.300 0.064 0.000 1.187 70 R HN 0.188 nan 8.270 nan 0.000 0.464 71 I N 1.864 122.549 120.570 0.191 0.000 2.441 71 I HA 0.129 4.301 4.170 0.005 0.000 0.287 71 I C -0.027 176.323 176.117 0.388 0.000 1.049 71 I CA 0.023 61.509 61.300 0.310 0.000 1.381 71 I CB 0.687 38.813 38.000 0.210 0.000 1.409 71 I HN 0.368 nan 8.210 nan 0.000 0.523 72 N N 7.645 126.681 118.700 0.560 0.000 2.417 72 N HA 0.455 5.198 4.740 0.005 0.000 0.274 72 N C -1.208 174.400 175.510 0.163 0.000 0.987 72 N CA -0.544 52.653 53.050 0.246 0.000 0.912 72 N CB 2.503 41.060 38.487 0.117 0.000 1.177 72 N HN 0.410 nan 8.380 nan 0.000 0.490 73 L N 3.157 124.463 121.223 0.137 0.000 2.333 73 L HA 0.536 4.879 4.340 0.005 0.000 0.280 73 L C -1.121 175.743 176.870 -0.011 0.000 1.004 73 L CA -0.712 54.184 54.840 0.093 0.000 0.820 73 L CB 1.544 43.674 42.059 0.117 0.000 1.247 73 L HN 0.136 nan 8.230 nan 0.000 0.416 74 V N 5.748 125.596 119.914 -0.109 0.000 2.483 74 V HA 0.403 4.525 4.120 0.005 0.000 0.295 74 V C 0.022 176.076 176.094 -0.067 0.000 1.035 74 V CA -0.593 61.626 62.300 -0.136 0.000 0.896 74 V CB 1.757 33.365 31.823 -0.359 0.000 0.986 74 V HN 0.601 nan 8.190 nan 0.000 0.447 75 L N 3.970 125.176 121.223 -0.028 0.000 2.276 75 L HA 0.715 5.058 4.340 0.005 0.000 0.286 75 L C 0.138 177.007 176.870 -0.002 0.000 1.061 75 L CA 0.274 55.108 54.840 -0.011 0.000 0.807 75 L CB 1.507 43.565 42.059 -0.002 0.000 1.177 75 L HN 0.761 nan 8.230 nan 0.000 0.429 76 S N 2.399 118.099 115.700 -0.001 0.000 2.542 76 S HA 0.402 4.875 4.470 0.005 0.000 0.276 76 S C 0.026 174.632 174.600 0.010 0.000 1.148 76 S CA -0.758 57.450 58.200 0.012 0.000 0.886 76 S CB 1.528 64.739 63.200 0.018 0.000 1.109 76 S HN 0.710 nan 8.310 nan 0.000 0.458 77 R N 1.751 122.259 120.500 0.014 0.000 2.290 77 R HA 0.242 4.585 4.340 0.005 0.000 0.197 77 R C 1.251 177.557 176.300 0.011 0.000 0.913 77 R CA 0.407 56.514 56.100 0.011 0.000 1.040 77 R CB 0.220 30.527 30.300 0.012 0.000 0.992 77 R HN 0.668 nan 8.270 nan 0.000 0.500 78 E N 0.547 120.755 120.200 0.014 0.000 2.166 78 E HA 0.075 4.428 4.350 0.005 0.000 0.192 78 E C 0.136 176.743 176.600 0.012 0.000 0.967 78 E CA 0.098 56.505 56.400 0.013 0.000 0.840 78 E CB 0.300 30.009 29.700 0.015 0.000 0.795 78 E HN 0.130 nan 8.360 nan 0.000 0.470 79 L N 1.817 123.048 121.223 0.015 0.000 2.483 79 L HA 0.015 4.358 4.340 0.005 0.000 0.276 79 L C 1.255 178.125 176.870 -0.001 0.000 1.213 79 L CA -0.084 54.762 54.840 0.010 0.000 0.843 79 L CB 0.359 42.423 42.059 0.008 0.000 1.107 79 L HN -0.060 nan 8.230 nan 0.000 0.487 80 K N 1.383 121.782 120.400 -0.003 0.000 2.354 80 K HA 0.133 4.456 4.320 0.005 0.000 0.194 80 K C 0.016 176.607 176.600 -0.015 0.000 1.038 80 K CA 0.396 56.680 56.287 -0.006 0.000 1.052 80 K CB 0.383 32.881 32.500 -0.004 0.000 0.861 80 K HN 0.773 nan 8.250 nan 0.000 0.535 81 E N -0.502 119.682 120.200 -0.026 0.000 2.423 81 E HA 0.389 4.742 4.350 0.005 0.000 0.280 81 E C -3.019 173.531 176.600 -0.084 0.000 1.030 81 E CA -2.293 54.079 56.400 -0.046 0.000 0.812 81 E CB 1.280 30.955 29.700 -0.042 0.000 1.313 81 E HN -0.315 nan 8.360 nan 0.000 0.456 82 P HA 0.138 nan 4.420 nan 0.000 0.267 82 P C -2.402 174.759 177.300 -0.232 0.000 1.200 82 P CA -0.604 62.358 63.100 -0.229 0.000 0.772 82 P CB -0.322 31.215 31.700 -0.271 0.000 0.855 83 P HA -0.001 nan 4.420 nan 0.000 0.270 83 P C -0.290 176.925 177.300 -0.141 0.000 1.227 83 P CA -0.118 62.857 63.100 -0.208 0.000 0.788 83 P CB 0.216 31.618 31.700 -0.496 0.000 0.926 84 Q N 0.923 120.753 119.800 0.049 0.000 2.283 84 Q HA 0.125 4.468 4.340 0.005 0.000 0.301 84 Q C 1.132 177.219 176.000 0.145 0.000 1.063 84 Q CA 1.248 57.096 55.803 0.076 0.000 0.952 84 Q CB -0.677 28.134 28.738 0.121 0.000 1.166 84 Q HN 0.802 nan 8.270 nan 0.000 0.381 85 G N 2.150 110.992 108.800 0.069 0.000 2.267 85 G HA2 -0.343 3.619 3.960 0.005 0.000 0.257 85 G HA3 -0.343 3.619 3.960 0.005 0.000 0.257 85 G C 0.204 175.076 174.900 -0.046 0.000 0.998 85 G CA 0.154 45.318 45.100 0.105 0.000 0.620 85 G HN 1.044 nan 8.290 nan 0.000 0.529 86 A N -0.473 122.138 122.820 -0.348 0.000 2.287 86 A HA 0.714 5.037 4.320 0.005 0.000 0.273 86 A C 1.036 178.287 177.584 -0.556 0.000 1.091 86 A CA 0.606 52.179 52.037 -0.773 0.000 0.817 86 A CB 0.333 18.570 19.000 -1.271 0.000 1.069 86 A HN 0.380 nan 8.150 nan 0.000 0.492 87 H N -0.512 118.390 119.070 -0.281 0.000 2.506 87 H HA 0.309 4.868 4.556 0.004 0.000 0.289 87 H C -0.662 174.229 175.328 -0.729 0.000 1.009 87 H CA 0.667 56.456 56.048 -0.431 0.000 1.303 87 H CB 0.199 29.800 29.762 -0.268 0.000 1.453 87 H HN 0.537 nan 8.280 nan 0.000 0.526 88 F N 0.060 119.989 119.950 -0.036 0.000 2.613 88 F HA 0.417 4.946 4.527 0.004 0.000 0.314 88 F C -0.781 174.948 175.800 -0.120 0.000 1.075 88 F CA -1.170 56.798 58.000 -0.053 0.000 0.945 88 F CB 2.420 41.413 39.000 -0.012 0.000 1.310 88 F HN -0.214 nan 8.300 nan 0.000 0.467 89 L N 1.458 122.743 121.223 0.104 0.000 2.381 89 L HA 0.811 5.154 4.340 0.005 0.000 0.274 89 L C -1.028 175.868 176.870 0.042 0.000 0.988 89 L CA 0.011 54.858 54.840 0.012 0.000 0.824 89 L CB 1.789 43.826 42.059 -0.036 0.000 1.263 89 L HN 0.517 nan 8.230 nan 0.000 0.410 90 S N 3.683 119.393 115.700 0.018 0.000 2.599 90 S HA 0.577 5.050 4.470 0.005 0.000 0.287 90 S C 0.468 175.071 174.600 0.005 0.000 1.105 90 S CA -0.781 57.427 58.200 0.014 0.000 0.899 90 S CB 2.206 65.409 63.200 0.004 0.000 1.100 90 S HN 0.674 nan 8.310 nan 0.000 0.482 91 R N 0.708 121.212 120.500 0.007 0.000 2.334 91 R HA 0.242 4.585 4.340 0.005 0.000 0.216 91 R C 0.185 176.490 176.300 0.008 0.000 0.905 91 R CA 0.162 56.266 56.100 0.007 0.000 1.064 91 R CB 0.279 30.585 30.300 0.009 0.000 1.046 91 R HN 0.696 nan 8.270 nan 0.000 0.508 92 S N -1.604 114.100 115.700 0.006 0.000 2.587 92 S HA 0.123 4.596 4.470 0.005 0.000 0.269 92 S C 0.113 174.714 174.600 0.001 0.000 1.154 92 S CA -0.932 57.272 58.200 0.008 0.000 0.824 92 S CB 1.050 64.258 63.200 0.013 0.000 1.118 92 S HN -0.018 nan 8.310 nan 0.000 0.462 93 L N 1.247 122.471 121.223 0.002 0.000 2.046 93 L HA 0.084 4.427 4.340 0.005 0.000 0.208 93 L C 1.767 178.627 176.870 -0.017 0.000 1.077 93 L CA 2.226 57.057 54.840 -0.015 0.000 0.747 93 L CB -1.079 40.968 42.059 -0.019 0.000 0.896 93 L HN 0.839 nan 8.230 nan 0.000 0.432 94 D N -0.164 120.245 120.400 0.014 0.000 2.123 94 D HA -0.189 4.454 4.640 0.005 0.000 0.196 94 D C 1.780 178.085 176.300 0.010 0.000 0.992 94 D CA 1.485 55.504 54.000 0.032 0.000 0.833 94 D CB -0.196 40.636 40.800 0.052 0.000 0.954 94 D HN 0.407 nan 8.370 nan 0.000 0.455 95 D N 0.281 120.683 120.400 0.003 0.000 2.117 95 D HA -0.090 4.552 4.640 0.005 0.000 0.197 95 D C 2.016 178.301 176.300 -0.025 0.000 0.987 95 D CA 1.362 55.358 54.000 -0.006 0.000 0.829 95 D CB -0.383 40.416 40.800 -0.001 0.000 0.961 95 D HN 0.148 nan 8.370 nan 0.000 0.460 96 A N 0.553 123.355 122.820 -0.030 0.000 1.883 96 A HA -0.144 4.179 4.320 0.005 0.000 0.217 96 A C 2.350 179.892 177.584 -0.070 0.000 1.186 96 A CA 1.079 53.086 52.037 -0.051 0.000 0.624 96 A CB -0.837 18.139 19.000 -0.040 0.000 0.822 96 A HN 0.230 nan 8.150 nan 0.000 0.444 97 L N -1.015 120.173 121.223 -0.058 0.000 2.093 97 L HA -0.167 4.175 4.340 0.005 0.000 0.208 97 L C 2.556 179.399 176.870 -0.044 0.000 1.085 97 L CA 1.527 56.331 54.840 -0.060 0.000 0.755 97 L CB -0.421 41.598 42.059 -0.067 0.000 0.904 97 L HN 0.355 nan 8.230 nan 0.000 0.435 98 K N -0.078 120.304 120.400 -0.030 0.000 2.097 98 K HA -0.186 4.137 4.320 0.005 0.000 0.205 98 K C 2.019 178.587 176.600 -0.053 0.000 1.050 98 K CA 1.014 57.286 56.287 -0.026 0.000 0.938 98 K CB -0.186 32.306 32.500 -0.013 0.000 0.718 98 K HN 0.082 nan 8.250 nan 0.000 0.442 99 L N 1.468 122.642 121.223 -0.081 0.000 2.131 99 L HA -0.161 4.182 4.340 0.005 0.000 0.210 99 L C 2.235 179.005 176.870 -0.166 0.000 1.092 99 L CA 2.021 56.782 54.840 -0.130 0.000 0.759 99 L CB -0.862 41.091 42.059 -0.178 0.000 0.903 99 L HN 0.274 nan 8.230 nan 0.000 0.435 100 T N -4.154 110.314 114.554 -0.144 0.000 3.007 100 T HA -0.094 4.259 4.350 0.005 0.000 0.270 100 T C 1.488 176.134 174.700 -0.090 0.000 1.107 100 T CA 1.117 63.137 62.100 -0.133 0.000 1.118 100 T CB -0.383 68.424 68.868 -0.101 0.000 0.889 100 T HN 0.394 nan 8.240 nan 0.000 0.506 101 E N 0.662 120.821 120.200 -0.068 0.000 2.474 101 E HA 0.131 4.483 4.350 0.005 0.000 0.194 101 E C 0.553 177.128 176.600 -0.042 0.000 1.041 101 E CA 0.096 56.469 56.400 -0.044 0.000 0.874 101 E CB 0.024 29.709 29.700 -0.026 0.000 0.914 101 E HN 0.596 nan 8.360 nan 0.000 0.498 102 Q N 0.989 120.755 119.800 -0.056 0.000 2.454 102 Q HA 0.046 4.389 4.340 0.005 0.000 0.247 102 Q C -1.448 174.531 176.000 -0.036 0.000 1.028 102 Q CA -1.539 54.238 55.803 -0.043 0.000 0.910 102 Q CB -0.166 28.543 28.738 -0.048 0.000 1.276 102 Q HN -0.049 nan 8.270 nan 0.000 0.489 103 P HA -0.175 nan 4.420 nan 0.000 0.218 103 P C 0.967 178.263 177.300 -0.007 0.000 1.149 103 P CA 1.204 64.298 63.100 -0.011 0.000 0.817 103 P CB 0.273 31.972 31.700 -0.002 0.000 0.785 104 E N -0.356 119.843 120.200 -0.001 0.000 2.147 104 E HA -0.174 4.179 4.350 0.005 0.000 0.199 104 E C 1.606 178.203 176.600 -0.004 0.000 1.005 104 E CA 1.204 57.616 56.400 0.021 0.000 0.810 104 E CB -0.249 29.486 29.700 0.057 0.000 0.736 104 E HN 0.224 nan 8.360 nan 0.000 0.460 105 L N -1.595 119.594 121.223 -0.057 0.000 2.803 105 L HA 0.297 4.640 4.340 0.005 0.000 0.246 105 L C 2.226 179.061 176.870 -0.058 0.000 1.100 105 L CA 0.415 55.205 54.840 -0.083 0.000 0.919 105 L CB 0.067 42.008 42.059 -0.197 0.000 1.285 105 L HN 0.087 nan 8.230 nan 0.000 0.522 106 A N 2.188 124.979 122.820 -0.048 0.000 1.940 106 A HA -0.272 4.051 4.320 0.005 0.000 0.221 106 A C 1.718 179.288 177.584 -0.023 0.000 1.190 106 A CA 2.643 54.660 52.037 -0.034 0.000 0.647 106 A CB -0.655 18.330 19.000 -0.024 0.000 0.821 106 A HN 0.682 nan 8.150 nan 0.000 0.457 107 N N -1.735 116.955 118.700 -0.017 0.000 2.203 107 N HA 0.102 4.845 4.740 0.005 0.000 0.207 107 N C 0.796 176.302 175.510 -0.007 0.000 1.130 107 N CA 0.553 53.597 53.050 -0.010 0.000 0.861 107 N CB 0.117 38.601 38.487 -0.006 0.000 1.005 107 N HN 0.538 nan 8.380 nan 0.000 0.507 108 K N -0.234 120.159 120.400 -0.011 0.000 2.276 108 K HA 0.229 4.552 4.320 0.005 0.000 0.198 108 K C -0.120 176.478 176.600 -0.004 0.000 1.052 108 K CA 0.230 56.514 56.287 -0.004 0.000 0.984 108 K CB 0.866 33.366 32.500 0.000 0.000 0.836 108 K HN -0.051 nan 8.250 nan 0.000 0.490 109 V N 2.553 122.459 119.914 -0.014 0.000 2.432 109 V HA -0.003 4.120 4.120 0.005 0.000 0.275 109 V C 0.402 176.491 176.094 -0.008 0.000 1.043 109 V CA -0.105 62.188 62.300 -0.010 0.000 0.925 109 V CB 1.304 33.108 31.823 -0.032 0.000 0.985 109 V HN 0.171 nan 8.190 nan 0.000 0.466 110 D N 4.096 124.499 120.400 0.005 0.000 2.373 110 D HA 0.178 4.821 4.640 0.005 0.000 0.265 110 D C 0.690 176.980 176.300 -0.018 0.000 1.316 110 D CA 0.554 54.555 54.000 0.002 0.000 1.005 110 D CB 0.222 41.032 40.800 0.018 0.000 0.936 110 D HN 0.418 nan 8.370 nan 0.000 0.299 111 M N 0.599 120.195 119.600 -0.006 0.000 2.274 111 M HA 0.331 4.814 4.480 0.005 0.000 0.344 111 M C -0.753 175.481 176.300 -0.111 0.000 1.161 111 M CA -0.755 54.476 55.300 -0.114 0.000 1.126 111 M CB 2.298 34.802 32.600 -0.160 0.000 1.522 111 M HN -0.094 nan 8.290 nan 0.000 0.461 112 V N 1.992 121.764 119.914 -0.238 0.000 2.394 112 V HA 0.284 4.407 4.120 0.005 0.000 0.282 112 V C -1.331 174.581 176.094 -0.303 0.000 1.031 112 V CA -0.409 61.802 62.300 -0.148 0.000 0.881 112 V CB 1.028 32.783 31.823 -0.114 0.000 0.982 112 V HN 0.768 nan 8.190 nan 0.000 0.451 113 W N 5.035 126.323 121.300 -0.021 0.000 2.411 113 W HA 0.634 5.297 4.660 0.006 0.000 0.317 113 W C -0.228 176.323 176.519 0.053 0.000 1.030 113 W CA -0.458 56.887 57.345 -0.000 0.000 1.239 113 W CB 1.299 30.719 29.460 -0.065 0.000 1.304 113 W HN 0.377 nan 8.180 nan 0.000 0.437 114 I N 4.742 125.482 120.570 0.282 0.000 2.396 114 I HA 0.055 4.228 4.170 0.005 0.000 0.289 114 I C 1.023 177.346 176.117 0.343 0.000 1.056 114 I CA -0.276 61.164 61.300 0.233 0.000 1.365 114 I CB 0.670 38.776 38.000 0.177 0.000 1.407 114 I HN 0.385 nan 8.210 nan 0.000 0.509 115 V N 3.153 123.192 119.914 0.209 0.000 3.085 115 V HA 0.701 4.824 4.120 0.005 0.000 0.345 115 V C 0.511 176.567 176.094 -0.062 0.000 1.397 115 V CA 0.201 62.658 62.300 0.262 0.000 1.165 115 V CB -0.629 31.412 31.823 0.364 0.000 1.153 115 V HN 1.067 nan 8.190 nan 0.000 0.495 116 G N -0.433 107.999 108.800 -0.613 0.000 2.655 116 G HA2 0.303 4.266 3.960 0.005 0.000 0.680 116 G HA3 0.303 4.266 3.960 0.005 0.000 0.680 116 G C 0.139 174.824 174.900 -0.359 0.000 1.302 116 G CA -0.152 44.339 45.100 -1.015 0.000 0.872 116 G HN 1.259 nan 8.290 nan 0.000 0.540 117 G N -1.081 107.596 108.800 -0.205 0.000 2.829 117 G HA2 0.641 4.604 3.960 0.005 0.000 0.173 117 G HA3 0.641 4.604 3.960 0.005 0.000 0.173 117 G C 1.863 176.726 174.900 -0.062 0.000 1.476 117 G CA 1.355 46.381 45.100 -0.124 0.000 1.072 117 G HN 2.093 nan 8.290 nan 0.000 0.577 118 S N -0.754 115.029 115.700 0.138 0.000 2.368 118 S HA -0.174 4.298 4.470 0.005 0.000 0.225 118 S C 2.410 177.080 174.600 0.116 0.000 1.030 118 S CA 2.073 60.403 58.200 0.215 0.000 0.999 118 S CB -0.733 62.570 63.200 0.173 0.000 0.844 118 S HN 0.494 nan 8.310 nan 0.000 0.459 119 S N 0.363 116.099 115.700 0.060 0.000 2.383 119 S HA -0.018 4.454 4.470 0.005 0.000 0.227 119 S C 1.844 176.462 174.600 0.030 0.000 1.026 119 S CA 1.104 59.329 58.200 0.041 0.000 0.981 119 S CB -0.619 62.600 63.200 0.032 0.000 0.818 119 S HN 0.436 nan 8.310 nan 0.000 0.472 120 V N 0.496 120.405 119.914 -0.009 0.000 2.591 120 V HA -0.009 4.114 4.120 0.005 0.000 0.249 120 V C 1.643 177.763 176.094 0.043 0.000 1.053 120 V CA 1.476 63.766 62.300 -0.017 0.000 1.068 120 V CB -0.620 31.166 31.823 -0.061 0.000 0.689 120 V HN 0.723 nan 8.190 nan 0.000 0.462 121 Y N 0.591 120.916 120.300 0.042 0.000 2.128 121 Y HA -0.310 4.243 4.550 0.004 0.000 0.284 121 Y C 2.661 178.514 175.900 -0.078 0.000 1.154 121 Y CA 2.276 60.380 58.100 0.006 0.000 1.149 121 Y CB -0.181 38.262 38.460 -0.028 0.000 0.976 121 Y HN 0.199 nan 8.280 nan 0.000 0.505 122 K N 0.692 121.137 120.400 0.075 0.000 2.026 122 K HA -0.260 4.063 4.320 0.005 0.000 0.208 122 K C 2.066 178.695 176.600 0.048 0.000 1.048 122 K CA 1.818 58.106 56.287 0.002 0.000 0.929 122 K CB -0.170 32.328 32.500 -0.003 0.000 0.713 122 K HN 0.336 nan 8.250 nan 0.000 0.439 123 E N -0.167 120.070 120.200 0.062 0.000 2.047 123 E HA -0.185 4.168 4.350 0.005 0.000 0.191 123 E C 1.810 178.474 176.600 0.107 0.000 0.987 123 E CA 1.022 57.466 56.400 0.074 0.000 0.799 123 E CB -0.138 29.597 29.700 0.059 0.000 0.752 123 E HN 0.423 nan 8.360 nan 0.000 0.449 124 A N 0.839 123.719 122.820 0.100 0.000 1.908 124 A HA -0.210 4.112 4.320 0.005 0.000 0.218 124 A C 2.178 179.873 177.584 0.186 0.000 1.181 124 A CA 1.825 53.929 52.037 0.112 0.000 0.627 124 A CB -0.565 18.498 19.000 0.106 0.000 0.818 124 A HN 0.320 nan 8.150 nan 0.000 0.445 125 M N -0.984 118.718 119.600 0.170 0.000 2.279 125 M HA -0.107 4.376 4.480 0.005 0.000 0.264 125 M C 1.547 178.005 176.300 0.263 0.000 1.062 125 M CA 1.359 56.800 55.300 0.236 0.000 1.099 125 M CB -0.199 32.454 32.600 0.088 0.000 1.394 125 M HN 0.446 nan 8.290 nan 0.000 0.426 126 N N -0.562 118.242 118.700 0.174 0.000 2.268 126 N HA -0.036 4.706 4.740 0.005 0.000 0.204 126 N C -0.192 175.399 175.510 0.136 0.000 1.124 126 N CA 0.012 53.142 53.050 0.132 0.000 0.838 126 N CB 0.078 38.617 38.487 0.086 0.000 0.994 126 N HN 0.262 nan 8.380 nan 0.000 0.489 127 H N 1.295 120.408 119.070 0.072 0.000 2.819 127 H HA 0.158 4.717 4.556 0.005 0.000 0.303 127 H C -2.241 173.113 175.328 0.043 0.000 1.058 127 H CA -1.635 54.445 56.048 0.053 0.000 1.471 127 H CB 0.803 30.601 29.762 0.059 0.000 1.480 127 H HN 0.132 nan 8.280 nan 0.000 0.517 128 P HA 0.181 nan 4.420 nan 0.000 0.267 128 P C 0.221 177.432 177.300 -0.148 0.000 1.200 128 P CA 0.422 63.440 63.100 -0.136 0.000 0.772 128 P CB 0.858 32.466 31.700 -0.155 0.000 0.855 129 G N 0.405 109.190 108.800 -0.024 0.000 2.331 129 G HA2 -0.025 3.938 3.960 0.005 0.000 0.479 129 G HA3 -0.025 3.938 3.960 0.005 0.000 0.479 129 G C -1.599 173.384 174.900 0.138 0.000 1.262 129 G CA -0.775 44.354 45.100 0.047 0.000 1.029 129 G HN 0.760 nan 8.290 nan 0.000 0.487 130 H N -0.125 118.970 119.070 0.041 0.000 2.668 130 H HA 0.779 5.337 4.556 0.005 0.000 0.303 130 H C -0.583 174.791 175.328 0.076 0.000 1.074 130 H CA -0.345 55.727 56.048 0.041 0.000 1.406 130 H CB 1.014 30.796 29.762 0.033 0.000 1.442 130 H HN 0.863 nan 8.280 nan 0.000 0.482 131 L N 4.686 126.021 121.223 0.187 0.000 2.445 131 L HA 0.454 4.797 4.340 0.005 0.000 0.262 131 L C -1.393 175.582 176.870 0.175 0.000 0.974 131 L CA -0.551 54.361 54.840 0.119 0.000 0.822 131 L CB 1.771 43.978 42.059 0.246 0.000 1.339 131 L HN 0.609 nan 8.230 nan 0.000 0.409 132 K N 4.816 125.265 120.400 0.081 0.000 2.203 132 K HA 0.724 5.047 4.320 0.005 0.000 0.251 132 K C -1.522 175.157 176.600 0.133 0.000 0.944 132 K CA -0.718 55.621 56.287 0.088 0.000 0.829 132 K CB 2.061 34.543 32.500 -0.029 0.000 1.125 132 K HN 0.515 nan 8.250 nan 0.000 0.430 133 L N 2.921 124.189 121.223 0.075 0.000 2.333 133 L HA 0.473 4.816 4.340 0.005 0.000 0.280 133 L C -0.922 175.984 176.870 0.058 0.000 1.004 133 L CA -0.790 54.124 54.840 0.122 0.000 0.820 133 L CB 0.686 42.724 42.059 -0.036 0.000 1.247 133 L HN 0.447 nan 8.230 nan 0.000 0.416 134 F N 3.075 123.150 119.950 0.209 0.000 2.313 134 F HA 0.405 4.934 4.527 0.004 0.000 0.369 134 F C 0.071 176.003 175.800 0.219 0.000 1.109 134 F CA -0.600 57.551 58.000 0.252 0.000 1.132 134 F CB 1.451 40.661 39.000 0.350 0.000 1.291 134 F HN 0.051 nan 8.300 nan 0.000 0.496 135 V N 2.697 122.775 119.914 0.272 0.000 2.384 135 V HA 0.356 4.479 4.120 0.005 0.000 0.287 135 V C 0.005 176.195 176.094 0.160 0.000 1.020 135 V CA -0.713 61.658 62.300 0.119 0.000 0.850 135 V CB 1.750 33.610 31.823 0.062 0.000 0.987 135 V HN 0.628 nan 8.190 nan 0.000 0.436 136 T N 5.902 120.517 114.554 0.102 0.000 2.728 136 T HA 0.347 4.700 4.350 0.005 0.000 0.296 136 T C 0.197 174.828 174.700 -0.115 0.000 0.940 136 T CA -0.572 61.543 62.100 0.025 0.000 1.013 136 T CB 0.245 69.107 68.868 -0.010 0.000 0.912 136 T HN 0.381 nan 8.240 nan 0.000 0.484 137 R N 3.597 124.036 120.500 -0.101 0.000 2.220 137 R HA 0.258 4.601 4.340 0.005 0.000 0.340 137 R C -0.101 176.105 176.300 -0.157 0.000 1.076 137 R CA -0.566 55.467 56.100 -0.111 0.000 0.920 137 R CB 0.222 30.492 30.300 -0.050 0.000 1.062 137 R HN 0.545 nan 8.270 nan 0.000 0.469 138 I N 4.993 125.407 120.570 -0.260 0.000 2.363 138 I HA 0.083 4.256 4.170 0.005 0.000 0.292 138 I C 1.228 177.285 176.117 -0.101 0.000 1.075 138 I CA 0.093 61.212 61.300 -0.302 0.000 1.333 138 I CB 0.397 37.971 38.000 -0.711 0.000 1.415 138 I HN 0.416 nan 8.210 nan 0.000 0.502 139 M N 6.620 126.190 119.600 -0.050 0.000 3.376 139 M HA 0.202 4.685 4.480 0.005 0.000 0.218 139 M C -0.029 176.260 176.300 -0.019 0.000 1.295 139 M CA 0.254 55.535 55.300 -0.031 0.000 1.386 139 M CB -0.278 32.293 32.600 -0.047 0.000 1.205 139 M HN 0.570 nan 8.290 nan 0.000 0.496 140 Q N -0.639 119.163 119.800 0.005 0.000 2.511 140 Q HA 0.331 4.674 4.340 0.005 0.000 0.289 140 Q C -1.400 174.559 176.000 -0.069 0.000 1.021 140 Q CA -1.073 54.676 55.803 -0.088 0.000 0.785 140 Q CB 2.398 31.001 28.738 -0.224 0.000 1.472 140 Q HN 0.135 nan 8.270 nan 0.000 0.411 141 D N 0.716 121.025 120.400 -0.151 0.000 2.302 141 D HA 0.425 5.068 4.640 0.005 0.000 0.248 141 D C -1.133 175.001 176.300 -0.277 0.000 1.094 141 D CA 0.532 54.490 54.000 -0.070 0.000 0.897 141 D CB 0.525 41.297 40.800 -0.047 0.000 1.200 141 D HN 0.185 nan 8.370 nan 0.000 0.429 142 F N 0.416 120.445 119.950 0.132 0.000 2.561 142 F HA 0.141 4.670 4.527 0.004 0.000 0.313 142 F C 0.682 176.542 175.800 0.100 0.000 1.126 142 F CA -1.003 57.076 58.000 0.131 0.000 0.918 142 F CB 1.577 40.711 39.000 0.222 0.000 1.199 142 F HN 0.154 nan 8.300 nan 0.000 0.444 143 E N 2.222 122.564 120.200 0.237 0.000 2.558 143 E HA 0.248 4.601 4.350 0.005 0.000 0.255 143 E C -0.917 175.745 176.600 0.104 0.000 0.968 143 E CA 0.516 57.012 56.400 0.161 0.000 0.939 143 E CB 0.534 30.304 29.700 0.116 0.000 0.921 143 E HN 0.618 nan 8.360 nan 0.000 0.477 144 S N 2.742 118.480 115.700 0.063 0.000 2.588 144 S HA 0.181 4.654 4.470 0.005 0.000 0.275 144 S C -0.776 173.759 174.600 -0.108 0.000 1.130 144 S CA -0.723 57.386 58.200 -0.151 0.000 0.855 144 S CB 1.434 64.357 63.200 -0.463 0.000 1.116 144 S HN 0.718 nan 8.310 nan 0.000 0.472 145 D N -0.553 119.738 120.400 -0.180 0.000 2.503 145 D HA 0.145 4.788 4.640 0.005 0.000 0.218 145 D C 0.075 176.349 176.300 -0.042 0.000 1.183 145 D CA -0.067 53.927 54.000 -0.010 0.000 0.827 145 D CB 0.168 40.981 40.800 0.021 0.000 1.034 145 D HN 0.505 nan 8.370 nan 0.000 0.510 146 T N -2.283 112.058 114.554 -0.356 0.000 3.032 146 T HA 0.670 5.023 4.350 0.005 0.000 0.312 146 T C -1.119 173.300 174.700 -0.469 0.000 1.078 146 T CA -0.760 61.233 62.100 -0.179 0.000 1.028 146 T CB 1.084 69.900 68.868 -0.086 0.000 1.091 146 T HN -0.071 nan 8.240 nan 0.000 0.457 147 F N 1.467 121.495 119.950 0.131 0.000 2.588 147 F HA 0.685 5.215 4.527 0.005 0.000 0.314 147 F C -0.282 175.649 175.800 0.219 0.000 1.069 147 F CA -1.533 56.566 58.000 0.165 0.000 0.931 147 F CB 1.702 40.772 39.000 0.116 0.000 1.260 147 F HN 0.677 nan 8.300 nan 0.000 0.465 148 F N 4.557 124.639 119.950 0.221 0.000 2.443 148 F HA 0.438 4.969 4.527 0.006 0.000 0.353 148 F C -2.092 173.772 175.800 0.107 0.000 1.101 148 F CA -2.447 55.618 58.000 0.110 0.000 1.226 148 F CB 0.441 39.438 39.000 -0.004 0.000 1.140 148 F HN 0.177 nan 8.300 nan 0.000 0.557 149 P HA 0.035 nan 4.420 nan 0.000 0.274 149 P C -1.083 176.045 177.300 -0.287 0.000 1.256 149 P CA -0.447 62.460 63.100 -0.321 0.000 0.795 149 P CB 0.367 31.860 31.700 -0.345 0.000 1.038 150 E N 0.718 120.844 120.200 -0.123 0.000 2.415 150 E HA 0.057 4.410 4.350 0.005 0.000 0.263 150 E C -0.514 176.035 176.600 -0.085 0.000 0.995 150 E CA -0.115 56.251 56.400 -0.057 0.000 0.915 150 E CB -0.020 29.667 29.700 -0.021 0.000 0.951 150 E HN 0.273 nan 8.360 nan 0.000 0.449 151 I N 4.336 124.870 120.570 -0.059 0.000 2.301 151 I HA 0.026 4.199 4.170 0.005 0.000 0.292 151 I C 0.104 176.234 176.117 0.022 0.000 1.046 151 I CA -0.408 60.830 61.300 -0.103 0.000 1.282 151 I CB 0.815 38.647 38.000 -0.280 0.000 1.409 151 I HN 0.468 nan 8.210 nan 0.000 0.484 152 D N 7.423 127.906 120.400 0.138 0.000 2.359 152 D HA 0.108 4.751 4.640 0.005 0.000 0.250 152 D C 0.870 177.289 176.300 0.198 0.000 1.264 152 D CA 0.032 54.123 54.000 0.150 0.000 0.911 152 D CB 0.805 41.689 40.800 0.140 0.000 1.056 152 D HN 0.455 nan 8.370 nan 0.000 0.499 153 L N 2.880 124.188 121.223 0.142 0.000 2.551 153 L HA -0.028 4.315 4.340 0.005 0.000 0.228 153 L C 1.955 178.896 176.870 0.119 0.000 1.153 153 L CA 0.343 55.281 54.840 0.163 0.000 0.851 153 L CB -0.107 42.037 42.059 0.142 0.000 0.959 153 L HN 0.347 nan 8.230 nan 0.000 0.451 154 E N 1.334 121.582 120.200 0.080 0.000 2.150 154 E HA -0.197 4.155 4.350 0.005 0.000 0.193 154 E C 1.954 178.566 176.600 0.020 0.000 0.985 154 E CA 1.248 57.674 56.400 0.044 0.000 0.814 154 E CB 0.098 29.815 29.700 0.027 0.000 0.752 154 E HN 0.666 nan 8.360 nan 0.000 0.466 155 K N -0.886 119.513 120.400 -0.001 0.000 2.329 155 K HA 0.037 4.359 4.320 0.005 0.000 0.198 155 K C 0.350 176.848 176.600 -0.170 0.000 1.085 155 K CA 0.031 56.245 56.287 -0.122 0.000 0.961 155 K CB -0.024 32.350 32.500 -0.211 0.000 0.971 155 K HN -0.074 nan 8.250 nan 0.000 0.502 156 Y N 3.151 123.502 120.300 0.085 0.000 2.425 156 Y HA 0.212 4.765 4.550 0.005 0.000 0.347 156 Y C -0.132 175.899 175.900 0.218 0.000 0.976 156 Y CA -0.801 57.387 58.100 0.146 0.000 1.190 156 Y CB 0.952 39.478 38.460 0.110 0.000 1.136 156 Y HN -0.180 nan 8.280 nan 0.000 0.517 157 K N 3.982 124.551 120.400 0.282 0.000 2.258 157 K HA 0.175 4.498 4.320 0.005 0.000 0.284 157 K C -0.640 176.035 176.600 0.125 0.000 1.051 157 K CA -0.871 55.525 56.287 0.182 0.000 0.923 157 K CB 1.636 34.190 32.500 0.089 0.000 1.046 157 K HN 0.502 nan 8.250 nan 0.000 0.474 158 L N 4.949 126.168 121.223 -0.007 0.000 2.418 158 L HA 0.120 4.462 4.340 0.005 0.000 0.274 158 L C -0.436 176.307 176.870 -0.212 0.000 1.135 158 L CA 0.213 54.818 54.840 -0.392 0.000 0.870 158 L CB -0.094 41.754 42.059 -0.352 0.000 1.154 158 L HN 0.440 nan 8.230 nan 0.000 0.462 159 L N 8.077 129.168 121.223 -0.221 0.000 2.397 159 L HA 0.312 4.655 4.340 0.005 0.000 0.271 159 L C -0.988 175.850 176.870 -0.054 0.000 1.148 159 L CA -1.329 53.464 54.840 -0.079 0.000 0.825 159 L CB 0.478 42.522 42.059 -0.025 0.000 1.117 159 L HN 0.580 nan 8.230 nan 0.000 0.456 160 P HA -0.006 nan 4.420 nan 0.000 0.241 160 P C -0.426 176.889 177.300 0.024 0.000 1.191 160 P CA 0.608 63.707 63.100 -0.001 0.000 0.771 160 P CB 0.369 32.071 31.700 0.004 0.000 0.929 161 E N -1.919 118.315 120.200 0.057 0.000 2.409 161 E HA 0.447 4.800 4.350 0.005 0.000 0.280 161 E C -1.894 174.816 176.600 0.183 0.000 1.079 161 E CA -0.979 55.472 56.400 0.087 0.000 0.840 161 E CB 1.025 30.755 29.700 0.051 0.000 1.309 161 E HN -0.160 nan 8.360 nan 0.000 0.447 162 Y N 0.424 120.747 120.300 0.038 0.000 2.436 162 Y HA 0.331 4.884 4.550 0.004 0.000 0.327 162 Y C -2.825 173.126 175.900 0.085 0.000 1.138 162 Y CA -1.664 56.476 58.100 0.066 0.000 1.042 162 Y CB 2.151 40.660 38.460 0.081 0.000 1.302 162 Y HN 0.443 nan 8.280 nan 0.000 0.439 163 P HA 0.269 nan 4.420 nan 0.000 0.264 163 P C 0.579 177.890 177.300 0.019 0.000 1.193 163 P CA 1.779 64.797 63.100 -0.137 0.000 0.763 163 P CB 0.702 32.273 31.700 -0.216 0.000 0.810 164 G N 1.250 110.087 108.800 0.062 0.000 2.179 164 G HA2 -0.201 3.762 3.960 0.005 0.000 0.260 164 G HA3 -0.201 3.762 3.960 0.005 0.000 0.260 164 G C -0.048 174.948 174.900 0.160 0.000 0.977 164 G CA -0.059 45.101 45.100 0.100 0.000 0.641 164 G HN 0.553 nan 8.290 nan 0.000 0.533 165 V N 2.405 122.446 119.914 0.212 0.000 2.384 165 V HA 0.534 4.657 4.120 0.005 0.000 0.287 165 V C 0.981 177.173 176.094 0.162 0.000 1.020 165 V CA -0.857 61.568 62.300 0.209 0.000 0.850 165 V CB 1.566 33.585 31.823 0.327 0.000 0.987 165 V HN 0.343 nan 8.190 nan 0.000 0.436 166 L N 3.554 124.867 121.223 0.151 0.000 2.456 166 L HA 0.175 4.518 4.340 0.005 0.000 0.272 166 L C 1.281 178.276 176.870 0.209 0.000 1.189 166 L CA 0.280 55.231 54.840 0.184 0.000 0.846 166 L CB 0.753 42.945 42.059 0.222 0.000 1.111 166 L HN 0.697 nan 8.230 nan 0.000 0.475 167 S N -0.763 115.005 115.700 0.113 0.000 2.502 167 S HA 0.003 4.476 4.470 0.005 0.000 0.215 167 S C 0.221 174.831 174.600 0.016 0.000 1.009 167 S CA -0.321 57.921 58.200 0.071 0.000 0.908 167 S CB -0.061 63.167 63.200 0.048 0.000 0.801 167 S HN 0.827 nan 8.310 nan 0.000 0.505 168 D N 1.012 121.409 120.400 -0.005 0.000 2.432 168 D HA 0.267 4.910 4.640 0.005 0.000 0.258 168 D C -0.043 176.174 176.300 -0.139 0.000 1.146 168 D CA -0.619 53.346 54.000 -0.059 0.000 1.015 168 D CB 0.463 41.234 40.800 -0.050 0.000 1.107 168 D HN -0.134 nan 8.370 nan 0.000 0.529 169 V N 1.281 121.097 119.914 -0.163 0.000 2.572 169 V HA 0.056 4.179 4.120 0.005 0.000 0.291 169 V C 0.555 176.443 176.094 -0.345 0.000 1.039 169 V CA -0.245 61.901 62.300 -0.256 0.000 1.055 169 V CB 0.591 32.298 31.823 -0.193 0.000 0.969 169 V HN 0.407 nan 8.190 nan 0.000 0.482 170 Q N 3.515 122.951 119.800 -0.606 0.000 2.205 170 Q HA 0.639 4.982 4.340 0.005 0.000 0.249 170 Q C -0.377 175.189 176.000 -0.722 0.000 0.948 170 Q CA -0.452 54.877 55.803 -0.790 0.000 0.895 170 Q CB 2.277 30.086 28.738 -1.550 0.000 1.249 170 Q HN 0.848 nan 8.270 nan 0.000 0.458 171 E N 0.558 120.478 120.200 -0.466 0.000 2.321 171 E HA 0.334 4.687 4.350 0.005 0.000 0.281 171 E C -1.552 174.999 176.600 -0.081 0.000 0.910 171 E CA -0.098 56.161 56.400 -0.235 0.000 0.770 171 E CB 1.450 31.061 29.700 -0.148 0.000 1.225 171 E HN 0.494 nan 8.360 nan 0.000 0.417 172 E N 3.166 123.393 120.200 0.045 0.000 2.308 172 E HA 0.289 4.642 4.350 0.005 0.000 0.275 172 E C -0.955 175.678 176.600 0.055 0.000 0.890 172 E CA -0.891 55.549 56.400 0.067 0.000 0.754 172 E CB 1.887 31.657 29.700 0.115 0.000 1.207 172 E HN 0.497 nan 8.360 nan 0.000 0.426 173 K N 0.846 121.270 120.400 0.039 0.000 3.069 173 K HA -0.277 4.045 4.320 0.005 0.000 0.267 173 K C 0.601 177.232 176.600 0.051 0.000 1.082 173 K CA 0.667 56.981 56.287 0.044 0.000 0.782 173 K CB -1.527 31.002 32.500 0.048 0.000 1.230 173 K HN 1.109 nan 8.250 nan 0.000 0.488 174 G N -0.004 108.817 108.800 0.034 0.000 2.162 174 G HA2 -0.301 3.662 3.960 0.005 0.000 0.260 174 G HA3 -0.301 3.662 3.960 0.005 0.000 0.260 174 G C 0.115 175.038 174.900 0.038 0.000 0.976 174 G CA 0.492 45.609 45.100 0.028 0.000 0.655 174 G HN 0.400 nan 8.290 nan 0.000 0.533 175 I N 0.841 121.446 120.570 0.058 0.000 2.355 175 I HA 0.343 4.516 4.170 0.005 0.000 0.288 175 I C 0.386 176.536 176.117 0.056 0.000 0.999 175 I CA -0.728 60.621 61.300 0.082 0.000 1.163 175 I CB 1.487 39.563 38.000 0.126 0.000 1.316 175 I HN -0.073 nan 8.210 nan 0.000 0.454 176 K N 6.408 126.807 120.400 -0.002 0.000 2.174 176 K HA 0.529 4.852 4.320 0.005 0.000 0.275 176 K C -1.174 175.400 176.600 -0.044 0.000 1.015 176 K CA -0.397 55.835 56.287 -0.091 0.000 0.933 176 K CB 1.246 33.681 32.500 -0.107 0.000 1.025 176 K HN 0.509 nan 8.250 nan 0.000 0.463 177 Y N -1.045 119.094 120.300 -0.268 0.000 2.670 177 Y HA 0.524 5.078 4.550 0.005 0.000 0.334 177 Y C -1.431 174.206 175.900 -0.439 0.000 1.185 177 Y CA -1.480 56.405 58.100 -0.358 0.000 1.053 177 Y CB 1.233 39.422 38.460 -0.452 0.000 1.298 177 Y HN 0.514 nan 8.280 nan 0.000 0.459 178 K N 0.857 121.090 120.400 -0.279 0.000 2.532 178 K HA 0.659 4.982 4.320 0.005 0.000 0.265 178 K C -2.137 174.255 176.600 -0.346 0.000 0.948 178 K CA -0.764 55.285 56.287 -0.396 0.000 0.842 178 K CB 2.389 34.764 32.500 -0.209 0.000 1.392 178 K HN 0.618 nan 8.250 nan 0.000 0.436 179 F N 0.998 120.908 119.950 -0.068 0.000 2.399 179 F HA 0.402 4.930 4.527 0.002 0.000 0.334 179 F C 0.174 175.952 175.800 -0.037 0.000 1.097 179 F CA -0.521 57.431 58.000 -0.081 0.000 1.076 179 F CB 1.792 40.686 39.000 -0.177 0.000 1.162 179 F HN 0.436 nan 8.300 nan 0.000 0.495 180 E N 1.335 121.648 120.200 0.189 0.000 2.367 180 E HA 0.635 4.988 4.350 0.005 0.000 0.273 180 E C -1.585 174.977 176.600 -0.064 0.000 0.903 180 E CA -1.017 55.388 56.400 0.010 0.000 0.764 180 E CB 3.244 32.943 29.700 -0.001 0.000 1.252 180 E HN 0.250 nan 8.360 nan 0.000 0.446 181 V N 2.386 122.118 119.914 -0.303 0.000 2.531 181 V HA 0.389 4.512 4.120 0.005 0.000 0.301 181 V C -1.313 174.489 176.094 -0.488 0.000 1.034 181 V CA -0.836 61.157 62.300 -0.511 0.000 0.865 181 V CB 0.658 32.008 31.823 -0.789 0.000 0.995 181 V HN 0.575 nan 8.190 nan 0.000 0.424 182 Y N 1.996 122.149 120.300 -0.245 0.000 2.487 182 Y HA 0.712 5.265 4.550 0.005 0.000 0.337 182 Y C 0.230 176.136 175.900 0.010 0.000 1.076 182 Y CA -0.758 57.316 58.100 -0.044 0.000 1.115 182 Y CB 1.963 40.432 38.460 0.016 0.000 1.235 182 Y HN 0.671 nan 8.280 nan 0.000 0.468 183 E N 2.386 122.757 120.200 0.285 0.000 2.290 183 E HA 0.407 4.760 4.350 0.005 0.000 0.274 183 E C -1.660 175.066 176.600 0.211 0.000 0.889 183 E CA -0.953 55.596 56.400 0.248 0.000 0.760 183 E CB 1.489 31.283 29.700 0.157 0.000 1.206 183 E HN 0.669 nan 8.360 nan 0.000 0.419 184 K N 2.631 123.104 120.400 0.122 0.000 2.352 184 K HA 0.546 4.868 4.320 0.005 0.000 0.240 184 K C -1.053 175.559 176.600 0.019 0.000 1.017 184 K CA -0.909 55.300 56.287 -0.129 0.000 0.851 184 K CB 1.942 34.050 32.500 -0.654 0.000 1.261 184 K HN 0.394 nan 8.250 nan 0.000 0.451 185 N N 1.143 119.807 118.700 -0.059 0.000 2.655 185 N HA 0.117 4.860 4.740 0.005 0.000 0.277 185 N C -2.219 173.250 175.510 -0.068 0.000 1.177 185 N CA -0.403 52.618 53.050 -0.048 0.000 0.882 185 N CB 1.127 39.521 38.487 -0.156 0.000 1.481 185 N HN 0.856 nan 8.380 nan 0.000 0.547 186 D N 0.000 120.368 120.400 -0.053 0.000 6.856 186 D HA 0.000 4.643 4.640 0.005 0.000 0.175 186 D CA 0.000 53.965 54.000 -0.057 0.000 0.868 186 D CB 0.000 40.755 40.800 -0.074 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683