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 2j0v_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMSVSKFIK CVTVGDGAVG KTCMLICYTS NKFPTDYIPT VFDNFSANVA DATA SEQUENCE VDGQIVNLGL WDTAGQEDYS RXXPLSYRGA DIFVLAFSLI SKASYENVLK DATA SEQUENCE KWMPELRRFA PNVPIVLVGT KLDLRDDKGY LADHTNVITS TQGEELRKQI DATA SEQUENCE GAAAYIECSS KTQQNVKAVF DTAIKVVLQP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.335 174.600 -0.442 0.000 1.055 -1 S CA 0.000 58.027 58.200 -0.288 0.000 1.107 -1 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 0 H N 0.611 119.683 119.070 0.004 0.000 2.581 0 H HA 0.492 5.048 4.556 -0.000 0.000 0.275 0 H C -0.309 175.021 175.328 0.003 0.000 1.126 0 H CA 0.140 56.189 56.048 0.002 0.000 1.097 0 H CB 0.561 30.323 29.762 0.000 0.000 1.626 0 H HN 0.601 nan 8.280 nan 0.000 0.565 1 M N 0.665 120.303 119.600 0.063 0.000 2.380 1 M HA 0.123 4.603 4.480 -0.000 0.000 0.202 1 M C -0.482 175.834 176.300 0.027 0.000 0.975 1 M CA -0.019 55.311 55.300 0.050 0.000 0.971 1 M CB 0.973 33.609 32.600 0.060 0.000 2.685 1 M HN -0.190 nan 8.290 nan 0.000 0.431 2 S N 1.206 116.918 115.700 0.020 0.000 2.453 2 S HA 0.084 4.554 4.470 -0.000 0.000 0.231 2 S C 0.497 175.111 174.600 0.024 0.000 1.005 2 S CA 0.495 58.703 58.200 0.014 0.000 0.949 2 S CB 0.066 63.271 63.200 0.009 0.000 0.774 2 S HN 0.576 nan 8.310 nan 0.000 0.510 3 V N 2.555 122.489 119.914 0.034 0.000 2.334 3 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 3 V C 0.592 176.719 176.094 0.055 0.000 1.016 3 V CA -0.254 62.074 62.300 0.045 0.000 0.832 3 V CB 1.391 33.246 31.823 0.053 0.000 0.999 3 V HN 0.390 nan 8.190 nan 0.000 0.439 4 S N 3.233 118.966 115.700 0.055 0.000 2.603 4 S HA 0.346 4.816 4.470 -0.000 0.000 0.232 4 S C 0.300 174.946 174.600 0.077 0.000 1.016 4 S CA -0.438 57.797 58.200 0.059 0.000 0.976 4 S CB 0.084 63.310 63.200 0.043 0.000 0.921 4 S HN 0.614 nan 8.310 nan 0.000 0.516 5 K N 1.174 121.627 120.400 0.088 0.000 2.358 5 K HA 0.477 4.796 4.320 -0.000 0.000 0.260 5 K C -1.823 174.868 176.600 0.151 0.000 0.956 5 K CA -0.558 55.788 56.287 0.098 0.000 0.834 5 K CB 1.613 34.147 32.500 0.056 0.000 1.102 5 K HN 0.259 nan 8.250 nan 0.000 0.431 6 F N 4.060 124.027 119.950 0.028 0.000 2.443 6 F HA 0.526 5.053 4.527 -0.000 0.000 0.335 6 F C -0.730 175.090 175.800 0.034 0.000 1.104 6 F CA -0.892 57.131 58.000 0.039 0.000 1.013 6 F CB 0.766 39.791 39.000 0.041 0.000 1.136 6 F HN 0.359 nan 8.300 nan 0.000 0.470 7 I N 6.024 126.217 120.570 -0.629 0.000 2.468 7 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 7 I C -0.930 174.806 176.117 -0.635 0.000 1.039 7 I CA -0.858 60.189 61.300 -0.421 0.000 1.074 7 I CB 1.841 39.714 38.000 -0.212 0.000 1.228 7 I HN 0.501 nan 8.210 nan 0.000 0.436 8 K N 6.149 126.306 120.400 -0.405 0.000 2.262 8 K HA 0.404 4.724 4.320 -0.000 0.000 0.282 8 K C -1.044 175.427 176.600 -0.215 0.000 1.066 8 K CA -0.314 55.816 56.287 -0.262 0.000 0.901 8 K CB 1.091 33.432 32.500 -0.265 0.000 1.089 8 K HN 0.687 nan 8.250 nan 0.000 0.476 9 C N 5.844 125.106 119.300 -0.063 0.000 2.301 9 C HA 0.531 4.991 4.460 -0.000 0.000 0.323 9 C C -0.787 174.219 174.990 0.026 0.000 1.265 9 C CA -0.533 58.453 59.018 -0.053 0.000 1.503 9 C CB -0.039 27.737 27.740 0.061 0.000 2.195 9 C HN 0.610 nan 8.230 nan 0.000 0.477 10 V N 6.554 126.368 119.914 -0.167 0.000 2.398 10 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 10 V C 0.509 176.656 176.094 0.089 0.000 1.026 10 V CA -0.059 62.224 62.300 -0.029 0.000 0.868 10 V CB 1.873 33.552 31.823 -0.240 0.000 0.982 10 V HN 0.915 nan 8.190 nan 0.000 0.443 11 T N 5.261 119.916 114.554 0.168 0.000 2.744 11 T HA 0.605 4.955 4.350 -0.000 0.000 0.291 11 T C -0.150 174.586 174.700 0.060 0.000 0.957 11 T CA -0.316 61.850 62.100 0.110 0.000 1.002 11 T CB 1.216 70.159 68.868 0.124 0.000 0.919 11 T HN 0.737 nan 8.240 nan 0.000 0.468 12 V N 0.315 120.184 119.914 -0.075 0.000 3.102 12 V HA 1.108 5.228 4.120 -0.000 0.000 0.312 12 V C -0.015 175.676 176.094 -0.671 0.000 1.135 12 V CA -0.577 61.527 62.300 -0.327 0.000 1.022 12 V CB 1.532 33.146 31.823 -0.349 0.000 1.056 12 V HN 1.247 nan 8.190 nan 0.000 0.436 13 G N 0.595 108.642 108.800 -1.255 0.000 2.347 13 G HA2 0.270 4.230 3.960 -0.000 0.000 0.321 13 G HA3 0.270 4.230 3.960 -0.000 0.000 0.321 13 G C -1.550 173.150 174.900 -0.333 0.000 1.412 13 G CA -0.566 43.851 45.100 -1.139 0.000 0.990 13 G HN 0.998 nan 8.290 nan 0.000 0.637 14 D N 0.035 120.563 120.400 0.213 0.000 2.478 14 D HA 0.423 5.063 4.640 -0.000 0.000 0.234 14 D C 1.411 177.838 176.300 0.211 0.000 1.154 14 D CA 1.397 55.641 54.000 0.407 0.000 0.874 14 D CB 0.537 41.556 40.800 0.364 0.000 1.198 14 D HN 0.869 nan 8.370 nan 0.000 0.455 15 G N 0.208 109.133 108.800 0.209 0.000 2.391 15 G HA2 0.321 4.281 3.960 -0.000 0.000 0.234 15 G HA3 0.321 4.281 3.960 -0.000 0.000 0.234 15 G C 0.843 175.803 174.900 0.099 0.000 1.284 15 G CA 0.227 45.405 45.100 0.130 0.000 0.873 15 G HN 0.964 nan 8.290 nan 0.000 0.549 16 A N 0.150 123.010 122.820 0.066 0.000 3.383 16 A HA -0.232 4.088 4.320 -0.000 0.000 0.264 16 A C 2.023 179.632 177.584 0.041 0.000 1.154 16 A CA 2.160 54.226 52.037 0.048 0.000 1.179 16 A CB -2.267 16.765 19.000 0.053 0.000 1.133 16 A HN 2.271 nan 8.150 nan 0.000 0.933 17 V N -3.417 116.522 119.914 0.042 0.000 2.626 17 V HA 0.436 4.556 4.120 -0.000 0.000 0.252 17 V C 1.933 178.017 176.094 -0.016 0.000 1.067 17 V CA 2.025 64.336 62.300 0.017 0.000 1.081 17 V CB -0.250 31.585 31.823 0.020 0.000 0.686 17 V HN 2.540 nan 8.190 nan 0.000 0.468 18 G N -0.328 108.467 108.800 -0.008 0.000 2.148 18 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.120 18 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.120 18 G C 0.484 175.374 174.900 -0.018 0.000 1.034 18 G CA 0.201 45.299 45.100 -0.004 0.000 0.710 18 G HN 0.456 nan 8.290 nan 0.000 0.495 19 K N -0.155 120.232 120.400 -0.023 0.000 2.032 19 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 19 K C 2.528 179.115 176.600 -0.022 0.000 1.048 19 K CA 2.002 58.278 56.287 -0.019 0.000 0.927 19 K CB -0.261 32.232 32.500 -0.011 0.000 0.712 19 K HN 0.306 nan 8.250 nan 0.000 0.441 20 T N 0.841 115.378 114.554 -0.027 0.000 2.777 20 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 20 T C 2.175 176.792 174.700 -0.138 0.000 1.040 20 T CA 1.145 63.209 62.100 -0.059 0.000 1.141 20 T CB -0.389 68.463 68.868 -0.026 0.000 0.868 20 T HN 0.295 nan 8.240 nan 0.000 0.444 21 C N 1.312 120.563 119.300 -0.082 0.000 2.413 21 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 21 C C 2.816 177.785 174.990 -0.036 0.000 1.265 21 C CA 0.559 59.544 59.018 -0.055 0.000 1.752 21 C CB -1.150 26.649 27.740 0.098 0.000 1.998 21 C HN 0.550 nan 8.230 nan 0.000 0.489 22 M N 0.140 119.729 119.600 -0.019 0.000 2.106 22 M HA -0.191 4.288 4.480 -0.000 0.000 0.259 22 M C 2.089 178.356 176.300 -0.055 0.000 1.068 22 M CA 1.908 57.224 55.300 0.027 0.000 1.100 22 M CB -0.480 32.166 32.600 0.076 0.000 1.351 22 M HN 0.415 nan 8.290 nan 0.000 0.404 23 L N -0.506 120.560 121.223 -0.262 0.000 2.109 23 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 23 L C 2.276 178.578 176.870 -0.947 0.000 1.086 23 L CA 0.945 55.388 54.840 -0.662 0.000 0.760 23 L CB -0.486 41.077 42.059 -0.828 0.000 0.910 23 L HN 0.278 nan 8.230 nan 0.000 0.437 24 I N -0.954 119.134 120.570 -0.803 0.000 2.226 24 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 24 I C 2.842 178.793 176.117 -0.276 0.000 1.100 24 I CA 1.059 62.034 61.300 -0.541 0.000 1.374 24 I CB -0.410 37.426 38.000 -0.273 0.000 1.057 24 I HN 0.423 nan 8.210 nan 0.000 0.413 25 C N 0.364 119.575 119.300 -0.147 0.000 2.413 25 C HA -0.274 4.186 4.460 -0.000 0.000 0.277 25 C C 2.921 177.885 174.990 -0.044 0.000 1.228 25 C CA 1.084 60.084 59.018 -0.030 0.000 1.731 25 C CB -0.945 26.831 27.740 0.059 0.000 2.042 25 C HN 0.586 nan 8.230 nan 0.000 0.468 26 Y N 2.126 122.302 120.300 -0.207 0.000 2.128 26 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 26 Y C 2.772 178.514 175.900 -0.263 0.000 1.154 26 Y CA 2.756 60.725 58.100 -0.218 0.000 1.149 26 Y CB -0.806 37.421 38.460 -0.389 0.000 0.976 26 Y HN 0.549 nan 8.280 nan 0.000 0.505 27 T N -3.254 111.018 114.554 -0.469 0.000 3.014 27 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 27 T C 1.796 176.331 174.700 -0.274 0.000 1.078 27 T CA 1.086 62.871 62.100 -0.526 0.000 1.135 27 T CB -0.659 67.781 68.868 -0.714 0.000 0.895 27 T HN 0.388 nan 8.240 nan 0.000 0.480 28 S N 0.687 116.271 115.700 -0.194 0.000 2.526 28 S HA 0.194 4.664 4.470 -0.000 0.000 0.220 28 S C 0.795 175.353 174.600 -0.070 0.000 1.017 28 S CA -0.071 58.074 58.200 -0.092 0.000 0.930 28 S CB -0.376 62.797 63.200 -0.045 0.000 0.856 28 S HN 0.465 nan 8.310 nan 0.000 0.497 29 N N 0.653 119.305 118.700 -0.081 0.000 2.782 29 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 29 N C -0.152 175.355 175.510 -0.005 0.000 1.101 29 N CA 1.500 54.525 53.050 -0.041 0.000 0.764 29 N CB -1.812 36.649 38.487 -0.043 0.000 1.122 29 N HN 0.914 nan 8.380 nan 0.000 0.561 30 K N 0.193 120.595 120.400 0.004 0.000 2.422 30 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 30 K C -1.158 175.497 176.600 0.092 0.000 0.933 30 K CA -0.640 55.671 56.287 0.041 0.000 0.798 30 K CB 1.496 34.005 32.500 0.014 0.000 1.238 30 K HN 0.138 nan 8.250 nan 0.000 0.428 31 F N 4.909 124.836 119.950 -0.040 0.000 2.410 31 F HA 0.531 5.058 4.527 -0.000 0.000 0.349 31 F C -1.927 173.854 175.800 -0.031 0.000 1.117 31 F CA -2.786 55.188 58.000 -0.043 0.000 1.104 31 F CB 1.550 40.526 39.000 -0.040 0.000 1.122 31 F HN 0.413 nan 8.300 nan 0.000 0.483 32 P HA 0.142 nan 4.420 nan 0.000 0.271 32 P C 0.080 177.049 177.300 -0.551 0.000 1.216 32 P CA -0.076 62.760 63.100 -0.440 0.000 0.771 32 P CB 1.023 32.502 31.700 -0.369 0.000 0.864 33 T N -2.094 112.318 114.554 -0.237 0.000 2.990 33 T HA 0.019 4.369 4.350 -0.000 0.000 0.249 33 T C 0.812 175.464 174.700 -0.080 0.000 1.039 33 T CA 0.217 62.237 62.100 -0.133 0.000 1.036 33 T CB -0.077 68.780 68.868 -0.019 0.000 0.994 33 T HN 0.435 nan 8.240 nan 0.000 0.489 34 D N 0.445 120.812 120.400 -0.055 0.000 2.910 34 D HA 0.053 4.693 4.640 -0.000 0.000 0.241 34 D C 0.177 176.487 176.300 0.017 0.000 1.346 34 D CA -0.437 53.565 54.000 0.003 0.000 1.227 34 D CB -0.785 40.040 40.800 0.043 0.000 0.926 34 D HN 0.272 nan 8.370 nan 0.000 0.212 35 Y N 1.245 121.511 120.300 -0.058 0.000 2.442 35 Y HA 0.395 4.945 4.550 -0.000 0.000 0.330 35 Y C -0.301 175.561 175.900 -0.063 0.000 1.129 35 Y CA -0.104 57.968 58.100 -0.047 0.000 1.365 35 Y CB 0.219 38.661 38.460 -0.031 0.000 1.233 35 Y HN 0.067 nan 8.280 nan 0.000 0.529 36 I N 9.406 129.541 120.570 -0.725 0.000 2.447 36 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 36 I C -2.195 173.391 176.117 -0.885 0.000 1.023 36 I CA -2.225 58.688 61.300 -0.644 0.000 1.083 36 I CB 1.864 39.657 38.000 -0.345 0.000 1.245 36 I HN 0.543 nan 8.210 nan 0.000 0.434 37 P HA 0.159 nan 4.420 nan 0.000 0.274 37 P C 0.616 177.820 177.300 -0.160 0.000 1.231 37 P CA -0.192 62.688 63.100 -0.368 0.000 0.790 37 P CB 0.912 32.584 31.700 -0.046 0.000 0.951 38 T N 0.138 114.655 114.554 -0.062 0.000 2.624 38 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 38 T C 0.947 175.665 174.700 0.029 0.000 1.041 38 T CA 1.199 63.297 62.100 -0.004 0.000 1.159 38 T CB -0.244 68.643 68.868 0.031 0.000 0.863 38 T HN 0.271 nan 8.240 nan 0.000 0.434 39 V N 1.176 121.120 119.914 0.051 0.000 2.588 39 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 39 V C -0.582 175.583 176.094 0.118 0.000 1.042 39 V CA -1.361 60.993 62.300 0.090 0.000 0.877 39 V CB 1.805 33.678 31.823 0.084 0.000 0.996 39 V HN 0.305 nan 8.190 nan 0.000 0.425 40 F N 3.298 123.233 119.950 -0.026 0.000 2.563 40 F HA 0.201 4.728 4.527 -0.000 0.000 0.363 40 F C 0.790 176.570 175.800 -0.033 0.000 1.123 40 F CA -0.586 57.389 58.000 -0.041 0.000 1.307 40 F CB 0.333 39.295 39.000 -0.064 0.000 1.115 40 F HN 0.664 nan 8.300 nan 0.000 0.592 41 D N 3.148 123.187 120.400 -0.602 0.000 2.548 41 D HA -0.067 4.573 4.640 -0.000 0.000 0.231 41 D C -0.112 175.915 176.300 -0.454 0.000 1.142 41 D CA 0.431 54.130 54.000 -0.501 0.000 0.866 41 D CB 0.014 40.491 40.800 -0.538 0.000 1.190 41 D HN 0.477 nan 8.370 nan 0.000 0.469 42 N N 1.189 119.686 118.700 -0.339 0.000 2.411 42 N HA 0.097 4.837 4.740 -0.000 0.000 0.261 42 N C -1.408 173.935 175.510 -0.279 0.000 1.248 42 N CA 0.208 52.996 53.050 -0.436 0.000 0.885 42 N CB 0.098 38.228 38.487 -0.595 0.000 1.062 42 N HN 0.408 nan 8.380 nan 0.000 0.471 43 F N 2.467 122.209 119.950 -0.346 0.000 2.569 43 F HA 0.567 5.094 4.527 -0.000 0.000 0.312 43 F C -0.822 174.928 175.800 -0.083 0.000 1.109 43 F CA -0.639 57.248 58.000 -0.187 0.000 0.919 43 F CB 1.600 40.575 39.000 -0.041 0.000 1.211 43 F HN 0.385 nan 8.300 nan 0.000 0.446 44 S N 4.180 119.414 115.700 -0.777 0.000 2.548 44 S HA 0.940 5.410 4.470 -0.000 0.000 0.276 44 S C -1.508 172.676 174.600 -0.694 0.000 1.129 44 S CA 0.053 57.978 58.200 -0.459 0.000 0.931 44 S CB 1.396 64.562 63.200 -0.058 0.000 1.068 44 S HN 1.486 nan 8.310 nan 0.000 0.480 45 A N 3.528 126.131 122.820 -0.361 0.000 2.605 45 A HA 0.683 5.003 4.320 -0.000 0.000 0.294 45 A C -1.431 176.143 177.584 -0.016 0.000 1.062 45 A CA -0.934 50.973 52.037 -0.217 0.000 0.682 45 A CB 0.984 19.862 19.000 -0.203 0.000 1.278 45 A HN 0.702 nan 8.150 nan 0.000 0.410 46 N N 0.323 119.024 118.700 0.001 0.000 2.513 46 N HA 0.443 5.183 4.740 -0.000 0.000 0.268 46 N C -0.261 175.279 175.510 0.051 0.000 1.180 46 N CA 0.257 53.328 53.050 0.034 0.000 0.948 46 N CB 1.396 39.898 38.487 0.025 0.000 1.083 46 N HN 1.180 nan 8.380 nan 0.000 0.455 47 V N -1.476 118.477 119.914 0.066 0.000 2.841 47 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 47 V C -0.437 175.696 176.094 0.066 0.000 1.090 47 V CA -1.305 61.042 62.300 0.079 0.000 0.930 47 V CB 1.489 33.398 31.823 0.143 0.000 1.014 47 V HN 0.650 nan 8.190 nan 0.000 0.425 48 A N 3.603 126.457 122.820 0.056 0.000 2.289 48 A HA 0.790 5.110 4.320 -0.000 0.000 0.298 48 A C 0.555 178.171 177.584 0.054 0.000 1.208 48 A CA 0.158 52.222 52.037 0.046 0.000 0.845 48 A CB 1.154 20.173 19.000 0.032 0.000 1.125 48 A HN 2.011 nan 8.150 nan 0.000 0.517 49 V N 0.568 120.510 119.914 0.046 0.000 3.240 49 V HA 0.263 4.383 4.120 -0.000 0.000 0.218 49 V C 1.024 177.137 176.094 0.032 0.000 1.190 49 V CA 1.285 63.612 62.300 0.045 0.000 1.280 49 V CB -0.789 31.062 31.823 0.047 0.000 1.244 49 V HN 0.655 nan 8.190 nan 0.000 0.512 50 D N 0.703 121.118 120.400 0.025 0.000 3.061 50 D HA 0.325 4.965 4.640 -0.000 0.000 0.243 50 D C 1.803 178.113 176.300 0.016 0.000 1.572 50 D CA 0.911 54.922 54.000 0.019 0.000 1.269 50 D CB 0.178 40.987 40.800 0.015 0.000 1.023 50 D HN 0.436 nan 8.370 nan 0.000 0.280 51 G N -0.381 108.428 108.800 0.015 0.000 3.042 51 G HA2 0.127 4.087 3.960 -0.000 0.000 0.212 51 G HA3 0.127 4.087 3.960 -0.000 0.000 0.212 51 G C 0.162 175.071 174.900 0.015 0.000 1.166 51 G CA 0.139 45.247 45.100 0.013 0.000 0.767 51 G HN 0.128 nan 8.290 nan 0.000 0.546 52 Q N -0.738 119.074 119.800 0.019 0.000 2.433 52 Q HA 0.621 4.961 4.340 -0.000 0.000 0.279 52 Q C -1.183 174.833 176.000 0.027 0.000 1.105 52 Q CA -0.723 55.093 55.803 0.022 0.000 0.815 52 Q CB 2.766 31.517 28.738 0.022 0.000 1.403 52 Q HN 0.103 nan 8.270 nan 0.000 0.435 53 I N 1.953 122.540 120.570 0.028 0.000 2.406 53 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 53 I C -0.440 175.700 176.117 0.039 0.000 0.999 53 I CA -0.983 60.337 61.300 0.034 0.000 1.124 53 I CB 1.515 39.533 38.000 0.030 0.000 1.289 53 I HN 0.344 nan 8.210 nan 0.000 0.441 54 V N 2.487 122.427 119.914 0.043 0.000 2.960 54 V HA 0.598 4.718 4.120 -0.000 0.000 0.315 54 V C -0.502 175.623 176.094 0.051 0.000 1.087 54 V CA -0.802 61.524 62.300 0.044 0.000 0.982 54 V CB 2.015 33.854 31.823 0.026 0.000 1.039 54 V HN 0.716 nan 8.190 nan 0.000 0.437 55 N N 2.531 121.273 118.700 0.070 0.000 2.500 55 N HA 0.350 5.090 4.740 -0.000 0.000 0.236 55 N C -0.984 174.491 175.510 -0.059 0.000 1.022 55 N CA -0.304 52.809 53.050 0.106 0.000 0.935 55 N CB 0.739 39.405 38.487 0.299 0.000 1.147 55 N HN 0.853 nan 8.380 nan 0.000 0.512 56 L N 3.116 124.313 121.223 -0.043 0.000 2.276 56 L HA 0.645 4.985 4.340 -0.000 0.000 0.286 56 L C 0.416 177.242 176.870 -0.072 0.000 1.061 56 L CA -0.342 54.435 54.840 -0.105 0.000 0.807 56 L CB 0.962 43.070 42.059 0.081 0.000 1.177 56 L HN 0.539 nan 8.230 nan 0.000 0.429 57 G N 6.450 115.115 108.800 -0.224 0.000 2.370 57 G HA2 0.547 4.507 3.960 -0.000 0.000 0.317 57 G HA3 0.547 4.507 3.960 -0.000 0.000 0.317 57 G C -1.090 174.046 174.900 0.394 0.000 1.162 57 G CA -0.557 44.673 45.100 0.216 0.000 0.922 57 G HN 0.583 nan 8.290 nan 0.000 0.454 58 L N 2.537 123.978 121.223 0.363 0.000 2.272 58 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 58 L C -0.411 176.655 176.870 0.327 0.000 1.032 58 L CA -0.794 54.258 54.840 0.354 0.000 0.810 58 L CB 1.542 43.761 42.059 0.266 0.000 1.205 58 L HN 0.407 nan 8.230 nan 0.000 0.422 59 W N 3.027 124.408 121.300 0.135 0.000 2.361 59 W HA 0.216 4.876 4.660 -0.000 0.000 0.314 59 W C -0.282 176.325 176.519 0.146 0.000 1.041 59 W CA -0.499 56.930 57.345 0.141 0.000 1.241 59 W CB 2.230 31.758 29.460 0.114 0.000 1.279 59 W HN 0.458 nan 8.180 nan 0.000 0.436 60 D N 1.859 122.435 120.400 0.294 0.000 2.312 60 D HA 0.364 5.004 4.640 -0.000 0.000 0.248 60 D C -0.034 176.411 176.300 0.242 0.000 1.086 60 D CA 0.448 54.591 54.000 0.239 0.000 0.948 60 D CB 1.714 42.644 40.800 0.217 0.000 1.162 60 D HN 0.253 nan 8.370 nan 0.000 0.446 61 T N -1.448 113.226 114.554 0.200 0.000 2.901 61 T HA 0.846 5.196 4.350 -0.000 0.000 0.293 61 T C -0.973 173.822 174.700 0.157 0.000 1.084 61 T CA -0.940 61.285 62.100 0.208 0.000 1.008 61 T CB 1.600 70.626 68.868 0.263 0.000 1.170 61 T HN 0.420 nan 8.240 nan 0.000 0.509 62 A N 0.604 123.519 122.820 0.157 0.000 2.486 62 A HA 0.887 5.207 4.320 -0.000 0.000 0.300 62 A C 0.401 178.079 177.584 0.156 0.000 1.048 62 A CA -0.503 51.618 52.037 0.140 0.000 0.696 62 A CB 1.182 20.243 19.000 0.102 0.000 1.278 62 A HN 1.484 nan 8.150 nan 0.000 0.405 63 G N 0.236 109.143 108.800 0.178 0.000 2.474 63 G HA2 0.441 4.401 3.960 -0.000 0.000 0.233 63 G HA3 0.441 4.401 3.960 -0.000 0.000 0.233 63 G C -0.296 174.648 174.900 0.073 0.000 1.278 63 G CA 0.329 45.523 45.100 0.158 0.000 0.861 63 G HN 0.775 nan 8.290 nan 0.000 0.567 64 Q N -0.325 119.486 119.800 0.019 0.000 2.389 64 Q HA 0.266 4.606 4.340 -0.000 0.000 0.277 64 Q C -0.678 175.266 176.000 -0.093 0.000 1.082 64 Q CA -0.667 55.122 55.803 -0.022 0.000 0.810 64 Q CB 2.150 30.869 28.738 -0.031 0.000 1.374 64 Q HN 0.523 nan 8.270 nan 0.000 0.422 65 E N 1.565 121.717 120.200 -0.081 0.000 2.081 65 E HA 0.253 4.603 4.350 -0.000 0.000 0.270 65 E C -0.930 175.536 176.600 -0.223 0.000 1.180 65 E CA 0.266 56.568 56.400 -0.163 0.000 0.926 65 E CB -0.112 29.606 29.700 0.029 0.000 1.035 65 E HN 0.727 nan 8.360 nan 0.000 0.418 66 D N 2.847 122.983 120.400 -0.440 0.000 2.479 66 D HA 0.310 4.950 4.640 -0.000 0.000 0.246 66 D C -0.371 175.690 176.300 -0.399 0.000 1.336 66 D CA -0.600 53.229 54.000 -0.285 0.000 0.967 66 D CB 0.252 40.956 40.800 -0.159 0.000 1.275 66 D HN 0.326 nan 8.370 nan 0.000 0.577 67 Y N 0.877 121.182 120.300 0.008 0.000 2.524 67 Y HA 0.153 4.703 4.550 -0.000 0.000 0.266 67 Y C 2.667 178.582 175.900 0.024 0.000 1.180 67 Y CA 0.403 58.511 58.100 0.014 0.000 1.244 67 Y CB 0.545 39.009 38.460 0.006 0.000 1.125 67 Y HN 0.524 nan 8.280 nan 0.000 0.524 68 S N -0.599 115.161 115.700 0.101 0.000 2.447 68 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 68 S C 0.985 175.648 174.600 0.105 0.000 1.006 68 S CA 0.441 58.691 58.200 0.084 0.000 0.957 68 S CB -0.090 63.135 63.200 0.041 0.000 0.773 68 S HN 0.458 nan 8.310 nan 0.000 0.507 73 L N 0.506 121.626 121.223 -0.171 0.000 2.129 73 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 73 L C 2.227 179.104 176.870 0.010 0.000 1.087 73 L CA 2.421 57.230 54.840 -0.052 0.000 0.757 73 L CB -0.416 41.645 42.059 0.002 0.000 0.896 73 L HN 0.664 nan 8.230 nan 0.000 0.434 74 S N -1.792 113.946 115.700 0.062 0.000 2.419 74 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 74 S C 1.866 176.556 174.600 0.149 0.000 1.016 74 S CA 0.916 59.221 58.200 0.174 0.000 0.974 74 S CB -0.682 62.727 63.200 0.347 0.000 0.786 74 S HN 0.362 nan 8.310 nan 0.000 0.492 75 Y N 1.810 122.100 120.300 -0.017 0.000 2.457 75 Y HA 0.298 4.848 4.550 -0.000 0.000 0.292 75 Y C 1.408 177.274 175.900 -0.057 0.000 1.125 75 Y CA -0.702 57.431 58.100 0.054 0.000 1.254 75 Y CB -0.622 37.965 38.460 0.211 0.000 1.012 75 Y HN 0.207 nan 8.280 nan 0.000 0.555 76 R N 0.486 121.027 120.500 0.068 0.000 2.458 76 R HA 0.179 4.519 4.340 -0.000 0.000 0.303 76 R C 1.242 177.478 176.300 -0.107 0.000 1.013 76 R CA 1.002 57.103 56.100 0.002 0.000 1.026 76 R CB -0.301 29.992 30.300 -0.011 0.000 0.948 76 R HN 0.538 nan 8.270 nan 0.000 0.417 77 G N 1.547 110.302 108.800 -0.074 0.000 2.157 77 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 77 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 77 G C 0.259 175.050 174.900 -0.182 0.000 0.979 77 G CA 0.006 45.042 45.100 -0.106 0.000 0.650 77 G HN 0.862 nan 8.290 nan 0.000 0.529 78 A N 0.275 122.945 122.820 -0.251 0.000 2.524 78 A HA 0.497 4.817 4.320 -0.000 0.000 0.250 78 A C 1.168 178.580 177.584 -0.288 0.000 1.078 78 A CA 0.924 52.710 52.037 -0.419 0.000 0.761 78 A CB 0.248 18.769 19.000 -0.798 0.000 1.012 78 A HN 0.287 nan 8.150 nan 0.000 0.500 79 D N 0.899 121.141 120.400 -0.264 0.000 2.301 79 D HA 0.168 4.808 4.640 -0.000 0.000 0.206 79 D C 0.117 176.315 176.300 -0.171 0.000 0.979 79 D CA 1.146 55.048 54.000 -0.163 0.000 0.874 79 D CB 0.375 41.102 40.800 -0.123 0.000 0.968 79 D HN 0.564 nan 8.370 nan 0.000 0.510 80 I N -0.514 119.884 120.570 -0.287 0.000 2.785 80 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 80 I C -1.804 174.094 176.117 -0.365 0.000 1.446 80 I CA -0.632 60.545 61.300 -0.205 0.000 1.028 80 I CB 1.813 39.746 38.000 -0.111 0.000 1.349 80 I HN -0.373 nan 8.210 nan 0.000 0.438 81 F N 5.958 125.847 119.950 -0.102 0.000 2.450 81 F HA 0.593 5.120 4.527 0.000 0.000 0.332 81 F C -0.081 175.646 175.800 -0.122 0.000 1.093 81 F CA -0.722 57.202 58.000 -0.127 0.000 1.003 81 F CB 1.905 40.804 39.000 -0.169 0.000 1.151 81 F HN -0.000 nan 8.300 nan 0.000 0.474 82 V N 4.945 124.888 119.914 0.048 0.000 2.333 82 V HA 0.240 4.360 4.120 -0.000 0.000 0.274 82 V C -0.693 175.366 176.094 -0.057 0.000 1.028 82 V CA -0.567 61.694 62.300 -0.066 0.000 0.851 82 V CB 1.162 32.883 31.823 -0.171 0.000 1.000 82 V HN 0.434 nan 8.190 nan 0.000 0.456 83 L N 6.485 127.665 121.223 -0.072 0.000 2.264 83 L HA 0.790 5.130 4.340 -0.000 0.000 0.287 83 L C 0.340 177.152 176.870 -0.097 0.000 1.039 83 L CA -0.285 54.478 54.840 -0.128 0.000 0.829 83 L CB 0.758 42.762 42.059 -0.090 0.000 1.211 83 L HN 0.642 nan 8.230 nan 0.000 0.427 84 A N 5.426 128.148 122.820 -0.164 0.000 2.301 84 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 84 A C -0.844 176.727 177.584 -0.021 0.000 1.182 84 A CA -0.427 51.526 52.037 -0.139 0.000 0.826 84 A CB 0.279 19.179 19.000 -0.167 0.000 1.134 84 A HN 0.739 nan 8.150 nan 0.000 0.501 85 F N 0.736 120.661 119.950 -0.041 0.000 2.613 85 F HA 0.768 5.295 4.527 -0.000 0.000 0.314 85 F C -0.085 175.739 175.800 0.040 0.000 1.075 85 F CA -0.947 57.066 58.000 0.021 0.000 0.945 85 F CB 1.373 40.414 39.000 0.069 0.000 1.310 85 F HN 0.434 nan 8.300 nan 0.000 0.467 86 S N 2.055 117.838 115.700 0.139 0.000 2.513 86 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 86 S C 0.712 175.403 174.600 0.152 0.000 1.254 86 S CA -0.717 57.490 58.200 0.012 0.000 1.053 86 S CB 0.600 63.827 63.200 0.044 0.000 0.958 86 S HN 0.824 nan 8.310 nan 0.000 0.491 87 L N 4.486 125.695 121.223 -0.024 0.000 2.456 87 L HA 0.014 4.354 4.340 -0.000 0.000 0.224 87 L C 1.441 178.345 176.870 0.056 0.000 1.148 87 L CA 0.872 55.770 54.840 0.097 0.000 0.825 87 L CB -0.478 41.566 42.059 -0.025 0.000 0.937 87 L HN 0.818 nan 8.230 nan 0.000 0.450 88 I N -6.250 114.308 120.570 -0.021 0.000 4.154 88 I HA 0.205 4.375 4.170 -0.000 0.000 0.334 88 I C 0.742 176.889 176.117 0.051 0.000 1.371 88 I CA -0.144 61.112 61.300 -0.073 0.000 1.110 88 I CB 0.671 38.458 38.000 -0.356 0.000 1.085 88 I HN -0.086 nan 8.210 nan 0.000 0.398 89 S N 0.828 116.600 115.700 0.119 0.000 2.577 89 S HA 0.268 4.738 4.470 -0.000 0.000 0.294 89 S C 1.015 175.722 174.600 0.177 0.000 1.161 89 S CA -0.501 57.785 58.200 0.144 0.000 1.143 89 S CB 0.866 64.154 63.200 0.147 0.000 0.991 89 S HN 0.206 nan 8.310 nan 0.000 0.475 90 K N 3.105 123.572 120.400 0.112 0.000 2.113 90 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 90 K C 2.413 179.089 176.600 0.126 0.000 1.047 90 K CA 1.650 57.980 56.287 0.072 0.000 0.928 90 K CB -0.999 31.510 32.500 0.016 0.000 0.716 90 K HN 0.827 nan 8.250 nan 0.000 0.446 91 A N 1.165 124.058 122.820 0.122 0.000 1.902 91 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 91 A C 2.374 180.057 177.584 0.165 0.000 1.181 91 A CA 2.437 54.548 52.037 0.123 0.000 0.623 91 A CB -0.979 18.084 19.000 0.105 0.000 0.818 91 A HN 0.612 nan 8.150 nan 0.000 0.443 92 S N -1.659 114.165 115.700 0.207 0.000 2.382 92 S HA -0.250 4.220 4.470 -0.000 0.000 0.228 92 S C 1.945 176.703 174.600 0.263 0.000 1.027 92 S CA 1.496 59.857 58.200 0.269 0.000 0.991 92 S CB -0.856 62.523 63.200 0.298 0.000 0.823 92 S HN 0.640 nan 8.310 nan 0.000 0.469 93 Y N 2.425 122.744 120.300 0.032 0.000 2.114 93 Y HA -0.112 4.438 4.550 -0.000 0.000 0.284 93 Y C 2.380 178.190 175.900 -0.150 0.000 1.143 93 Y CA 2.149 60.083 58.100 -0.276 0.000 1.135 93 Y CB -0.427 37.840 38.460 -0.322 0.000 0.980 93 Y HN 0.337 nan 8.280 nan 0.000 0.499 94 E N -0.115 120.221 120.200 0.227 0.000 2.160 94 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 94 E C 1.721 178.351 176.600 0.050 0.000 0.991 94 E CA 1.148 57.623 56.400 0.126 0.000 0.810 94 E CB -0.201 29.570 29.700 0.117 0.000 0.742 94 E HN 0.478 nan 8.360 nan 0.000 0.466 95 N N 0.361 119.117 118.700 0.093 0.000 2.453 95 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 95 N C 1.682 177.288 175.510 0.159 0.000 1.041 95 N CA 0.424 53.528 53.050 0.089 0.000 0.900 95 N CB 0.082 38.649 38.487 0.134 0.000 0.961 95 N HN 0.028 nan 8.380 nan 0.000 0.443 96 V N 1.195 121.205 119.914 0.160 0.000 2.343 96 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 96 V C 2.292 178.407 176.094 0.035 0.000 1.051 96 V CA 1.240 63.632 62.300 0.153 0.000 1.036 96 V CB -0.337 31.429 31.823 -0.095 0.000 0.654 96 V HN 0.228 nan 8.190 nan 0.000 0.451 97 L N -0.736 120.452 121.223 -0.057 0.000 2.044 97 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 97 L C 2.492 179.337 176.870 -0.042 0.000 1.075 97 L CA 1.602 56.406 54.840 -0.061 0.000 0.747 97 L CB -0.458 41.556 42.059 -0.074 0.000 0.903 97 L HN 0.234 nan 8.230 nan 0.000 0.435 98 K N -0.693 119.682 120.400 -0.042 0.000 2.243 98 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 98 K C 1.962 178.496 176.600 -0.110 0.000 1.051 98 K CA 0.792 57.042 56.287 -0.061 0.000 0.970 98 K CB 0.237 32.709 32.500 -0.046 0.000 0.755 98 K HN 0.135 nan 8.250 nan 0.000 0.465 99 K N -0.709 119.584 120.400 -0.178 0.000 2.431 99 K HA 0.043 4.363 4.320 -0.000 0.000 0.213 99 K C 1.460 177.857 176.600 -0.338 0.000 1.258 99 K CA -0.049 56.016 56.287 -0.370 0.000 0.845 99 K CB 0.037 32.131 32.500 -0.677 0.000 1.498 99 K HN 0.040 nan 8.250 nan 0.000 0.451 100 W N 1.160 122.454 121.300 -0.011 0.000 2.407 100 W HA -0.067 4.593 4.660 0.000 0.000 0.305 100 W C 2.184 178.667 176.519 -0.060 0.000 1.196 100 W CA 0.142 57.474 57.345 -0.022 0.000 1.311 100 W CB -0.018 29.426 29.460 -0.027 0.000 1.135 100 W HN 0.096 nan 8.180 nan 0.000 0.514 101 M N -0.038 119.636 119.600 0.125 0.000 2.086 101 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 101 M C -0.733 175.563 176.300 -0.007 0.000 1.067 101 M CA 1.442 56.759 55.300 0.029 0.000 1.116 101 M CB -2.679 29.917 32.600 -0.006 0.000 1.348 101 M HN -0.203 nan 8.290 nan 0.000 0.407 102 P HA -0.182 nan 4.420 nan 0.000 0.216 102 P C 1.436 178.701 177.300 -0.058 0.000 1.153 102 P CA 1.433 64.499 63.100 -0.056 0.000 0.858 102 P CB -0.114 31.543 31.700 -0.072 0.000 0.789 103 E N -0.302 119.899 120.200 0.002 0.000 2.077 103 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 103 E C 1.873 178.571 176.600 0.163 0.000 0.989 103 E CA 1.011 57.479 56.400 0.113 0.000 0.800 103 E CB -0.680 29.161 29.700 0.235 0.000 0.746 103 E HN 0.118 nan 8.360 nan 0.000 0.452 104 L N 0.031 121.300 121.223 0.076 0.000 2.156 104 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 104 L C 2.724 179.581 176.870 -0.022 0.000 1.095 104 L CA 0.722 55.535 54.840 -0.044 0.000 0.770 104 L CB -0.259 41.646 42.059 -0.257 0.000 0.914 104 L HN 0.067 nan 8.230 nan 0.000 0.439 105 R N -0.190 120.287 120.500 -0.037 0.000 2.075 105 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 105 R C 2.429 178.686 176.300 -0.072 0.000 1.126 105 R CA 1.259 57.333 56.100 -0.044 0.000 0.963 105 R CB -0.236 30.033 30.300 -0.052 0.000 0.858 105 R HN 0.265 nan 8.270 nan 0.000 0.435 106 R N -0.138 120.265 120.500 -0.162 0.000 2.066 106 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 106 R C 1.417 177.549 176.300 -0.280 0.000 1.131 106 R CA 1.540 57.442 56.100 -0.330 0.000 0.955 106 R CB -0.010 29.896 30.300 -0.656 0.000 0.851 106 R HN 0.116 nan 8.270 nan 0.000 0.432 107 F N -0.996 119.003 119.950 0.081 0.000 2.656 107 F HA 0.354 4.881 4.527 -0.000 0.000 0.291 107 F C 0.755 176.656 175.800 0.169 0.000 1.122 107 F CA 0.245 58.329 58.000 0.141 0.000 1.427 107 F CB 0.745 39.888 39.000 0.237 0.000 1.125 107 F HN 0.055 nan 8.300 nan 0.000 0.583 108 A N 0.180 123.162 122.820 0.269 0.000 3.415 108 A HA 0.378 4.698 4.320 -0.000 0.000 0.244 108 A C -1.752 175.913 177.584 0.134 0.000 0.988 108 A CA -0.660 51.519 52.037 0.237 0.000 0.991 108 A CB -0.382 18.836 19.000 0.363 0.000 1.240 108 A HN -0.064 nan 8.150 nan 0.000 0.541 109 P HA -0.169 nan 4.420 nan 0.000 0.216 109 P C 0.447 177.777 177.300 0.051 0.000 1.150 109 P CA 1.413 64.541 63.100 0.047 0.000 0.843 109 P CB 0.200 31.919 31.700 0.033 0.000 0.787 110 N N -0.898 117.842 118.700 0.067 0.000 2.235 110 N HA 0.085 4.825 4.740 -0.000 0.000 0.209 110 N C -0.191 175.359 175.510 0.067 0.000 1.122 110 N CA -0.002 53.081 53.050 0.054 0.000 0.845 110 N CB 0.386 38.898 38.487 0.042 0.000 1.004 110 N HN 0.040 nan 8.380 nan 0.000 0.499 111 V N 3.643 123.622 119.914 0.109 0.000 2.432 111 V HA 0.270 4.390 4.120 -0.000 0.000 0.275 111 V C -1.707 174.467 176.094 0.135 0.000 1.043 111 V CA -1.363 61.018 62.300 0.135 0.000 0.925 111 V CB 1.350 33.326 31.823 0.254 0.000 0.985 111 V HN 0.064 nan 8.190 nan 0.000 0.466 112 P HA 0.437 nan 4.420 nan 0.000 0.274 112 P C -0.852 176.507 177.300 0.097 0.000 1.256 112 P CA -0.271 62.867 63.100 0.063 0.000 0.795 112 P CB 1.262 32.977 31.700 0.026 0.000 1.038 113 I N -0.324 120.284 120.570 0.063 0.000 2.582 113 I HA 0.254 4.423 4.170 -0.000 0.000 0.292 113 I C -0.505 175.624 176.117 0.020 0.000 1.066 113 I CA -1.184 60.154 61.300 0.063 0.000 1.053 113 I CB 2.502 40.526 38.000 0.041 0.000 1.241 113 I HN -0.053 nan 8.210 nan 0.000 0.421 114 V N 6.266 126.176 119.914 -0.007 0.000 2.347 114 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 114 V C -0.202 175.876 176.094 -0.027 0.000 1.021 114 V CA -0.604 61.670 62.300 -0.042 0.000 0.847 114 V CB 1.522 33.273 31.823 -0.120 0.000 0.990 114 V HN 0.399 nan 8.190 nan 0.000 0.444 115 L N 7.528 128.779 121.223 0.047 0.000 2.319 115 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 115 L C -0.329 176.614 176.870 0.122 0.000 1.099 115 L CA 0.556 55.478 54.840 0.137 0.000 0.828 115 L CB 1.288 43.489 42.059 0.236 0.000 1.150 115 L HN 0.432 nan 8.230 nan 0.000 0.442 116 V N 4.861 124.780 119.914 0.009 0.000 2.483 116 V HA 0.603 4.723 4.120 -0.000 0.000 0.297 116 V C 0.484 176.307 176.094 -0.452 0.000 1.027 116 V CA -0.494 61.676 62.300 -0.217 0.000 0.855 116 V CB 1.438 33.090 31.823 -0.285 0.000 0.995 116 V HN 0.911 nan 8.190 nan 0.000 0.424 117 G N 2.770 111.226 108.800 -0.573 0.000 2.320 117 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 117 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 117 G C 0.178 174.751 174.900 -0.544 0.000 1.126 117 G CA -0.026 44.518 45.100 -0.927 0.000 0.896 117 G HN 0.767 nan 8.290 nan 0.000 0.436 118 T N -0.559 113.702 114.554 -0.489 0.000 2.897 118 T HA 0.496 4.846 4.350 -0.000 0.000 0.278 118 T C 0.408 174.972 174.700 -0.227 0.000 0.981 118 T CA -0.726 61.200 62.100 -0.291 0.000 0.973 118 T CB 1.106 69.844 68.868 -0.217 0.000 1.092 118 T HN 0.647 nan 8.240 nan 0.000 0.543 119 K N -0.249 120.040 120.400 -0.185 0.000 3.125 119 K HA -0.145 4.175 4.320 -0.000 0.000 0.268 119 K C 0.660 177.145 176.600 -0.191 0.000 1.078 119 K CA 0.427 56.607 56.287 -0.178 0.000 0.775 119 K CB -1.743 30.663 32.500 -0.157 0.000 1.253 119 K HN 0.501 nan 8.250 nan 0.000 0.486 120 L N 1.913 123.027 121.223 -0.181 0.000 2.127 120 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 120 L C 2.236 179.018 176.870 -0.146 0.000 1.089 120 L CA 2.537 57.285 54.840 -0.155 0.000 0.757 120 L CB -0.300 41.672 42.059 -0.145 0.000 0.899 120 L HN 0.440 nan 8.230 nan 0.000 0.434 121 D N -0.856 119.448 120.400 -0.159 0.000 2.218 121 D HA -0.256 4.384 4.640 -0.000 0.000 0.204 121 D C 2.005 178.219 176.300 -0.142 0.000 0.976 121 D CA 1.700 55.615 54.000 -0.142 0.000 0.853 121 D CB -0.396 40.304 40.800 -0.166 0.000 0.939 121 D HN 0.491 nan 8.370 nan 0.000 0.481 122 L N -0.310 120.795 121.223 -0.198 0.000 2.084 122 L HA 0.029 4.369 4.340 -0.000 0.000 0.202 122 L C 2.940 179.563 176.870 -0.411 0.000 1.074 122 L CA 0.130 54.800 54.840 -0.284 0.000 0.757 122 L CB -0.525 41.330 42.059 -0.341 0.000 0.918 122 L HN -0.092 nan 8.230 nan 0.000 0.444 123 R N 0.797 121.063 120.500 -0.391 0.000 2.103 123 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 123 R C 1.325 177.614 176.300 -0.018 0.000 1.142 123 R CA 1.882 57.816 56.100 -0.276 0.000 0.960 123 R CB -0.463 29.760 30.300 -0.128 0.000 0.858 123 R HN 0.323 nan 8.270 nan 0.000 0.439 124 D N 0.379 120.758 120.400 -0.036 0.000 2.355 124 D HA -0.044 4.596 4.640 -0.000 0.000 0.218 124 D C -0.179 176.143 176.300 0.037 0.000 1.004 124 D CA 0.262 54.270 54.000 0.013 0.000 0.880 124 D CB -0.330 40.459 40.800 -0.017 0.000 0.911 124 D HN 0.277 nan 8.370 nan 0.000 0.528 125 D N 0.211 120.634 120.400 0.039 0.000 2.417 125 D HA 0.007 4.647 4.640 -0.000 0.000 0.250 125 D C 1.123 177.497 176.300 0.123 0.000 1.166 125 D CA 0.096 54.137 54.000 0.067 0.000 0.881 125 D CB 0.804 41.641 40.800 0.063 0.000 1.164 125 D HN -0.184 nan 8.370 nan 0.000 0.467 126 K N 2.366 122.814 120.400 0.080 0.000 2.097 126 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 126 K C 2.076 178.724 176.600 0.080 0.000 1.050 126 K CA 0.963 57.293 56.287 0.073 0.000 0.938 126 K CB 0.001 32.527 32.500 0.043 0.000 0.718 126 K HN 0.610 nan 8.250 nan 0.000 0.442 127 G N 0.757 109.608 108.800 0.085 0.000 2.476 127 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 127 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 127 G C 1.406 176.385 174.900 0.132 0.000 1.164 127 G CA 1.117 46.270 45.100 0.088 0.000 0.768 127 G HN 0.345 nan 8.290 nan 0.000 0.560 128 Y N 1.202 121.543 120.300 0.069 0.000 2.128 128 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 128 Y C 2.622 178.632 175.900 0.182 0.000 1.154 128 Y CA 1.616 59.788 58.100 0.119 0.000 1.149 128 Y CB -0.379 38.090 38.460 0.014 0.000 0.976 128 Y HN 0.120 nan 8.280 nan 0.000 0.505 129 L N -0.073 121.203 121.223 0.089 0.000 2.042 129 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 129 L C 2.776 179.619 176.870 -0.045 0.000 1.076 129 L CA 1.261 56.099 54.840 -0.002 0.000 0.749 129 L CB -1.043 41.070 42.059 0.089 0.000 0.893 129 L HN 0.385 nan 8.230 nan 0.000 0.432 130 A N -0.781 122.031 122.820 -0.013 0.000 2.070 130 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 130 A C 1.610 179.147 177.584 -0.078 0.000 1.159 130 A CA 1.866 53.885 52.037 -0.030 0.000 0.656 130 A CB -0.305 18.690 19.000 -0.008 0.000 0.800 130 A HN 0.372 nan 8.150 nan 0.000 0.453 131 D N -1.695 118.633 120.400 -0.121 0.000 2.398 131 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 131 D C -0.542 175.438 176.300 -0.534 0.000 1.094 131 D CA 0.262 54.106 54.000 -0.259 0.000 0.839 131 D CB 0.106 40.759 40.800 -0.245 0.000 0.963 131 D HN 0.570 nan 8.370 nan 0.000 0.506 132 H N -1.320 117.578 119.070 -0.288 0.000 2.538 132 H HA 0.264 4.820 4.556 -0.000 0.000 0.353 132 H C 0.818 176.040 175.328 -0.177 0.000 1.109 132 H CA -0.244 55.633 56.048 -0.284 0.000 1.192 132 H CB 2.251 31.697 29.762 -0.528 0.000 1.555 132 H HN -0.318 nan 8.280 nan 0.000 0.518 133 T N 0.814 115.351 114.554 -0.029 0.000 3.057 133 T HA 0.007 4.357 4.350 -0.000 0.000 0.254 133 T C 0.512 175.205 174.700 -0.011 0.000 1.094 133 T CA 0.643 62.724 62.100 -0.032 0.000 1.088 133 T CB 0.008 68.851 68.868 -0.041 0.000 0.934 133 T HN 0.475 nan 8.240 nan 0.000 0.497 134 N N 1.308 120.012 118.700 0.008 0.000 2.646 134 N HA 0.197 4.937 4.740 -0.000 0.000 0.296 134 N C -0.976 174.537 175.510 0.005 0.000 1.886 134 N CA -0.108 52.941 53.050 -0.001 0.000 0.855 134 N CB 0.802 39.283 38.487 -0.009 0.000 1.336 134 N HN 0.061 nan 8.380 nan 0.000 0.496 135 V N 1.853 121.782 119.914 0.025 0.000 2.673 135 V HA 0.095 4.215 4.120 -0.000 0.000 0.303 135 V C 1.236 177.352 176.094 0.036 0.000 1.046 135 V CA -0.017 62.325 62.300 0.069 0.000 1.126 135 V CB 0.662 32.552 31.823 0.112 0.000 0.934 135 V HN 0.236 nan 8.190 nan 0.000 0.487 136 I N 5.591 126.191 120.570 0.050 0.000 2.573 136 I HA 0.041 4.211 4.170 -0.000 0.000 0.295 136 I C 1.131 177.313 176.117 0.108 0.000 1.141 136 I CA 0.138 61.456 61.300 0.030 0.000 1.364 136 I CB -0.345 37.713 38.000 0.097 0.000 1.447 136 I HN 0.798 nan 8.210 nan 0.000 0.571 137 T N 1.005 115.605 114.554 0.076 0.000 2.816 137 T HA 0.174 4.524 4.350 -0.000 0.000 0.282 137 T C 1.316 176.107 174.700 0.151 0.000 0.993 137 T CA -0.792 61.367 62.100 0.098 0.000 0.994 137 T CB 1.447 70.350 68.868 0.058 0.000 1.025 137 T HN 0.482 nan 8.240 nan 0.000 0.529 138 S N 0.736 116.537 115.700 0.168 0.000 2.383 138 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 138 S C 2.222 176.916 174.600 0.156 0.000 1.030 138 S CA 1.614 59.966 58.200 0.254 0.000 1.002 138 S CB -0.975 62.348 63.200 0.205 0.000 0.829 138 S HN 0.870 nan 8.310 nan 0.000 0.467 139 T N 2.600 117.205 114.554 0.085 0.000 2.684 139 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 139 T C 1.938 176.638 174.700 0.001 0.000 1.036 139 T CA 1.422 63.543 62.100 0.034 0.000 1.148 139 T CB -0.366 68.519 68.868 0.027 0.000 0.863 139 T HN 0.480 nan 8.240 nan 0.000 0.436 140 Q N 0.071 119.879 119.800 0.014 0.000 2.124 140 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 140 Q C 2.721 178.760 176.000 0.064 0.000 0.977 140 Q CA 1.317 57.134 55.803 0.022 0.000 0.850 140 Q CB -0.419 28.282 28.738 -0.063 0.000 0.901 140 Q HN 0.609 nan 8.270 nan 0.000 0.429 141 G N 0.935 109.725 108.800 -0.017 0.000 2.404 141 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.215 141 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.215 141 G C 1.300 175.646 174.900 -0.924 0.000 1.174 141 G CA 1.065 45.904 45.100 -0.434 0.000 0.780 141 G HN 0.326 nan 8.290 nan 0.000 0.537 142 E N 1.172 121.017 120.200 -0.591 0.000 2.110 142 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 142 E C 2.237 178.722 176.600 -0.193 0.000 0.988 142 E CA 1.600 57.804 56.400 -0.326 0.000 0.804 142 E CB -0.387 29.270 29.700 -0.072 0.000 0.745 142 E HN 0.612 nan 8.360 nan 0.000 0.458 143 E N -0.208 119.916 120.200 -0.127 0.000 2.110 143 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 143 E C 2.021 178.556 176.600 -0.108 0.000 0.988 143 E CA 1.067 57.424 56.400 -0.072 0.000 0.804 143 E CB -0.226 29.464 29.700 -0.017 0.000 0.745 143 E HN 0.240 nan 8.360 nan 0.000 0.458 144 L N 1.542 122.657 121.223 -0.180 0.000 2.017 144 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 144 L C 2.394 179.129 176.870 -0.225 0.000 1.073 144 L CA 1.738 56.396 54.840 -0.302 0.000 0.745 144 L CB -0.425 41.248 42.059 -0.642 0.000 0.894 144 L HN -0.047 nan 8.230 nan 0.000 0.432 145 R N -0.205 120.166 120.500 -0.214 0.000 2.103 145 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 145 R C 2.447 178.703 176.300 -0.073 0.000 1.142 145 R CA 2.199 58.234 56.100 -0.108 0.000 0.960 145 R CB -0.310 29.952 30.300 -0.063 0.000 0.858 145 R HN 0.433 nan 8.270 nan 0.000 0.439 146 K N 0.286 120.640 120.400 -0.077 0.000 2.025 146 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 146 K C 2.149 178.718 176.600 -0.051 0.000 1.049 146 K CA 1.665 57.922 56.287 -0.049 0.000 0.933 146 K CB -0.011 32.464 32.500 -0.041 0.000 0.714 146 K HN 0.334 nan 8.250 nan 0.000 0.438 147 Q N 0.366 120.125 119.800 -0.069 0.000 2.124 147 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 147 Q C 2.087 178.050 176.000 -0.062 0.000 0.977 147 Q CA 1.691 57.456 55.803 -0.064 0.000 0.850 147 Q CB -0.134 28.558 28.738 -0.078 0.000 0.901 147 Q HN 0.573 nan 8.270 nan 0.000 0.429 148 I N -4.179 116.347 120.570 -0.072 0.000 3.793 148 I HA 0.325 4.495 4.170 -0.000 0.000 0.315 148 I C 0.912 177.007 176.117 -0.036 0.000 1.275 148 I CA 0.639 61.905 61.300 -0.057 0.000 1.214 148 I CB 0.097 38.056 38.000 -0.069 0.000 1.018 148 I HN 0.172 nan 8.210 nan 0.000 0.439 149 G N 1.880 110.662 108.800 -0.031 0.000 2.176 149 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 149 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 149 G C 0.363 175.259 174.900 -0.007 0.000 1.024 149 G CA 0.123 45.213 45.100 -0.016 0.000 0.755 149 G HN 0.950 nan 8.290 nan 0.000 0.507 150 A N -0.457 122.358 122.820 -0.007 0.000 2.386 150 A HA 0.839 5.159 4.320 -0.000 0.000 0.248 150 A C 1.692 179.285 177.584 0.015 0.000 1.082 150 A CA 0.826 52.868 52.037 0.009 0.000 0.789 150 A CB 0.556 19.568 19.000 0.020 0.000 1.025 150 A HN 1.730 nan 8.150 nan 0.000 0.490 151 A N 0.955 123.784 122.820 0.016 0.000 1.968 151 A HA 0.450 4.770 4.320 -0.000 0.000 0.217 151 A C 1.141 178.736 177.584 0.018 0.000 1.169 151 A CA 1.843 53.887 52.037 0.012 0.000 0.638 151 A CB -0.398 18.604 19.000 0.003 0.000 0.812 151 A HN 2.282 nan 8.150 nan 0.000 0.446 152 A N -2.629 120.210 122.820 0.030 0.000 2.612 152 A HA 0.569 4.889 4.320 -0.000 0.000 0.293 152 A C -1.610 176.044 177.584 0.117 0.000 1.075 152 A CA -0.406 51.660 52.037 0.047 0.000 0.680 152 A CB 0.580 19.578 19.000 -0.004 0.000 1.279 152 A HN 0.805 nan 8.150 nan 0.000 0.411 153 Y N 0.786 121.071 120.300 -0.024 0.000 2.391 153 Y HA 0.794 5.344 4.550 -0.000 0.000 0.341 153 Y C -1.216 174.661 175.900 -0.038 0.000 0.965 153 Y CA -1.421 56.672 58.100 -0.012 0.000 1.067 153 Y CB 1.256 39.731 38.460 0.026 0.000 1.199 153 Y HN 0.614 nan 8.280 nan 0.000 0.450 154 I N 5.429 125.639 120.570 -0.600 0.000 2.582 154 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 154 I C -0.997 174.661 176.117 -0.764 0.000 1.066 154 I CA -0.903 60.035 61.300 -0.605 0.000 1.053 154 I CB 2.422 40.212 38.000 -0.351 0.000 1.241 154 I HN 0.559 nan 8.210 nan 0.000 0.421 155 E N 4.718 124.546 120.200 -0.619 0.000 2.191 155 E HA 0.542 4.892 4.350 -0.000 0.000 0.278 155 E C -1.024 175.400 176.600 -0.293 0.000 0.972 155 E CA -0.611 55.528 56.400 -0.435 0.000 0.804 155 E CB 2.086 31.607 29.700 -0.299 0.000 1.110 155 E HN 0.702 nan 8.360 nan 0.000 0.394 156 C N 0.273 119.416 119.300 -0.263 0.000 3.236 156 C HA 0.829 5.289 4.460 -0.000 0.000 0.312 156 C C -0.510 174.370 174.990 -0.183 0.000 1.374 156 C CA -0.884 58.012 59.018 -0.203 0.000 1.455 156 C CB 1.472 29.095 27.740 -0.194 0.000 1.834 156 C HN 0.607 nan 8.230 nan 0.000 0.460 157 S N 0.607 116.211 115.700 -0.160 0.000 2.733 157 S HA 0.495 4.965 4.470 -0.000 0.000 0.294 157 S C 0.516 175.011 174.600 -0.175 0.000 1.149 157 S CA -0.176 57.915 58.200 -0.181 0.000 1.034 157 S CB 1.563 64.646 63.200 -0.194 0.000 1.015 157 S HN 0.869 nan 8.310 nan 0.000 0.486 158 S N 4.050 119.649 115.700 -0.167 0.000 2.423 158 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 158 S C 1.779 176.166 174.600 -0.355 0.000 1.014 158 S CA 0.887 59.028 58.200 -0.098 0.000 0.965 158 S CB -0.147 63.122 63.200 0.114 0.000 0.785 158 S HN 0.797 nan 8.310 nan 0.000 0.495 159 K N 0.993 120.929 120.400 -0.774 0.000 2.025 159 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 159 K C 2.117 178.425 176.600 -0.487 0.000 1.049 159 K CA 1.758 57.357 56.287 -1.148 0.000 0.933 159 K CB -0.210 31.703 32.500 -0.978 0.000 0.714 159 K HN 0.513 nan 8.250 nan 0.000 0.438 160 T N -2.573 111.801 114.554 -0.299 0.000 3.044 160 T HA 0.103 4.453 4.350 -0.000 0.000 0.250 160 T C 0.555 175.187 174.700 -0.112 0.000 1.081 160 T CA 0.219 62.218 62.100 -0.168 0.000 1.040 160 T CB 0.206 68.992 68.868 -0.138 0.000 0.962 160 T HN 0.385 nan 8.240 nan 0.000 0.506 161 Q N -0.234 119.498 119.800 -0.114 0.000 2.342 161 Q HA -0.195 4.145 4.340 -0.000 0.000 0.196 161 Q C -0.578 175.390 176.000 -0.054 0.000 0.629 161 Q CA 0.853 56.621 55.803 -0.059 0.000 1.365 161 Q CB -1.838 26.884 28.738 -0.027 0.000 1.406 161 Q HN 0.755 nan 8.270 nan 0.000 0.840 162 Q N 1.226 120.978 119.800 -0.079 0.000 2.247 162 Q HA 0.069 4.409 4.340 -0.000 0.000 0.288 162 Q C 0.381 176.332 176.000 -0.081 0.000 1.079 162 Q CA 0.406 56.164 55.803 -0.075 0.000 0.932 162 Q CB 0.186 28.872 28.738 -0.086 0.000 1.133 162 Q HN 0.181 nan 8.270 nan 0.000 0.377 163 N N 0.546 119.207 118.700 -0.065 0.000 2.863 163 N HA -0.200 4.540 4.740 -0.000 0.000 0.245 163 N C 0.409 175.871 175.510 -0.081 0.000 1.001 163 N CA 0.977 53.977 53.050 -0.083 0.000 0.901 163 N CB -1.590 36.820 38.487 -0.128 0.000 1.124 163 N HN 0.427 nan 8.380 nan 0.000 0.582 164 V N 0.644 120.539 119.914 -0.031 0.000 2.270 164 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 164 V C 2.470 178.633 176.094 0.114 0.000 1.043 164 V CA 2.299 64.615 62.300 0.028 0.000 1.014 164 V CB -0.343 31.533 31.823 0.089 0.000 0.645 164 V HN 0.419 nan 8.190 nan 0.000 0.447 165 K N 0.381 120.883 120.400 0.171 0.000 2.063 165 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 165 K C 2.183 178.841 176.600 0.098 0.000 1.048 165 K CA 1.685 58.129 56.287 0.261 0.000 0.928 165 K CB -0.416 32.205 32.500 0.201 0.000 0.713 165 K HN 0.421 nan 8.250 nan 0.000 0.442 166 A N 0.639 123.459 122.820 0.001 0.000 1.986 166 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 166 A C 2.209 179.696 177.584 -0.163 0.000 1.171 166 A CA 1.821 53.818 52.037 -0.066 0.000 0.640 166 A CB -0.685 18.265 19.000 -0.083 0.000 0.811 166 A HN 0.201 nan 8.150 nan 0.000 0.451 167 V N -1.459 118.291 119.914 -0.273 0.000 2.255 167 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 167 V C 2.282 177.992 176.094 -0.640 0.000 1.051 167 V CA 2.331 64.312 62.300 -0.533 0.000 1.018 167 V CB -0.905 30.431 31.823 -0.813 0.000 0.641 167 V HN 0.597 nan 8.190 nan 0.000 0.445 168 F N -0.118 119.617 119.950 -0.359 0.000 2.335 168 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 168 F C 2.195 177.861 175.800 -0.222 0.000 1.091 168 F CA 0.922 58.662 58.000 -0.433 0.000 1.399 168 F CB -0.605 37.761 39.000 -1.056 0.000 1.067 168 F HN 0.151 nan 8.300 nan 0.000 0.520 169 D N -0.129 120.269 120.400 -0.002 0.000 2.123 169 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 169 D C 2.256 178.545 176.300 -0.020 0.000 0.992 169 D CA 1.831 55.851 54.000 0.032 0.000 0.833 169 D CB -0.644 40.182 40.800 0.045 0.000 0.954 169 D HN 0.149 nan 8.370 nan 0.000 0.455 170 T N 0.436 114.946 114.554 -0.074 0.000 2.777 170 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 170 T C 1.996 176.648 174.700 -0.080 0.000 1.040 170 T CA 1.360 63.412 62.100 -0.080 0.000 1.141 170 T CB -0.313 68.489 68.868 -0.109 0.000 0.868 170 T HN 0.185 nan 8.240 nan 0.000 0.444 171 A N 1.342 124.092 122.820 -0.116 0.000 1.883 171 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 171 A C 2.292 179.849 177.584 -0.046 0.000 1.186 171 A CA 1.392 53.373 52.037 -0.093 0.000 0.624 171 A CB -0.820 18.114 19.000 -0.110 0.000 0.822 171 A HN 0.528 nan 8.150 nan 0.000 0.444 172 I N -0.869 119.688 120.570 -0.021 0.000 2.202 172 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 172 I C 2.496 178.607 176.117 -0.010 0.000 1.091 172 I CA 1.541 62.837 61.300 -0.006 0.000 1.368 172 I CB -0.316 37.698 38.000 0.024 0.000 1.058 172 I HN 0.295 nan 8.210 nan 0.000 0.410 173 K N 0.405 120.799 120.400 -0.010 0.000 2.097 173 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 173 K C 2.091 178.684 176.600 -0.012 0.000 1.049 173 K CA 1.128 57.410 56.287 -0.008 0.000 0.933 173 K CB -0.183 32.312 32.500 -0.009 0.000 0.717 173 K HN 0.135 nan 8.250 nan 0.000 0.442 174 V N 1.043 120.945 119.914 -0.021 0.000 2.287 174 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 174 V C 2.261 178.346 176.094 -0.015 0.000 1.053 174 V CA 1.641 63.930 62.300 -0.018 0.000 1.027 174 V CB -0.327 31.482 31.823 -0.024 0.000 0.646 174 V HN 0.097 nan 8.190 nan 0.000 0.447 175 V N -0.317 119.584 119.914 -0.021 0.000 2.343 175 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 175 V C 2.199 178.287 176.094 -0.010 0.000 1.051 175 V CA 1.983 64.271 62.300 -0.021 0.000 1.036 175 V CB -0.508 31.294 31.823 -0.035 0.000 0.654 175 V HN 0.454 nan 8.190 nan 0.000 0.451 176 L N -0.967 120.252 121.223 -0.007 0.000 2.179 176 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 176 L C 1.255 178.126 176.870 0.002 0.000 1.096 176 L CA 0.738 55.578 54.840 0.000 0.000 0.779 176 L CB -0.342 41.720 42.059 0.004 0.000 0.922 176 L HN 0.384 nan 8.230 nan 0.000 0.443 177 Q N 0.555 120.355 119.800 0.000 0.000 2.306 177 Q HA 0.246 4.586 4.340 -0.000 0.000 0.241 177 Q C -1.878 174.124 176.000 0.002 0.000 0.948 177 Q CA -1.996 53.807 55.803 0.002 0.000 0.886 177 Q CB 0.071 28.809 28.738 0.000 0.000 1.227 177 Q HN -0.008 nan 8.270 nan 0.000 0.457 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.102 63.100 0.004 0.000 0.800 178 P CB 0.000 31.703 31.700 0.004 0.000 0.726