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 3dww_1_C DATA FIRST_RESID 11 DATA SEQUENCE PALPAFLLCS TLLVIKMYVV AIITGQVRLR KKAFANPEDA LRHGGPQYCR DATA SEQUENCE SDPDVERCLR AHRNDMETIY PFLFLGFVYS FLGPNPFVAW MHFLVFLVGR DATA SEQUENCE VAHTVAYLGK LRAPIRSVTY TLAQLPCASM ALQILWEAAR HL 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.346 177.300 0.076 0.000 1.155 11 P CA 0.000 63.136 63.100 0.059 0.000 0.800 11 P CB 0.000 31.732 31.700 0.053 0.000 0.726 12 A N 0.910 123.783 122.820 0.089 0.000 1.821 12 A HA -0.096 4.224 4.320 0.000 0.000 0.215 12 A C 1.950 179.743 177.584 0.348 0.000 1.216 12 A CA 1.956 54.107 52.037 0.191 0.000 0.615 12 A CB -1.141 17.910 19.000 0.085 0.000 0.862 12 A HN 0.149 nan 8.150 nan 0.000 0.450 13 L N -0.525 120.817 121.223 0.198 0.000 2.085 13 L HA -0.214 4.126 4.340 0.000 0.000 0.218 13 L C -0.430 176.470 176.870 0.050 0.000 1.080 13 L CA 1.930 56.851 54.840 0.135 0.000 0.776 13 L CB -2.464 39.608 42.059 0.021 0.000 0.891 13 L HN 0.211 nan 8.230 nan 0.000 0.437 14 P HA -0.293 nan 4.420 nan 0.000 0.217 14 P C 1.716 178.887 177.300 -0.214 0.000 1.162 14 P CA 2.452 65.546 63.100 -0.010 0.000 0.901 14 P CB -0.072 31.675 31.700 0.079 0.000 0.793 15 A N -1.817 120.764 122.820 -0.398 0.000 1.902 15 A HA -0.177 4.143 4.320 0.000 0.000 0.217 15 A C 1.937 178.781 177.584 -1.233 0.000 1.181 15 A CA 1.594 52.970 52.037 -1.102 0.000 0.623 15 A CB -1.773 16.578 19.000 -1.082 0.000 0.818 15 A HN 0.145 nan 8.150 nan 0.000 0.443 16 F N -0.038 119.483 119.950 -0.714 0.000 2.456 16 F HA 0.071 4.599 4.527 0.000 0.000 0.298 16 F C 1.855 177.345 175.800 -0.516 0.000 1.104 16 F CA 0.562 58.126 58.000 -0.726 0.000 1.435 16 F CB -0.283 38.396 39.000 -0.535 0.000 1.078 16 F HN 0.088 nan 8.300 nan 0.000 0.546 17 L N -0.612 120.473 121.223 -0.230 0.000 2.141 17 L HA -0.134 4.206 4.340 0.000 0.000 0.209 17 L C 1.765 178.549 176.870 -0.143 0.000 1.094 17 L CA 1.032 55.792 54.840 -0.134 0.000 0.763 17 L CB -0.560 41.452 42.059 -0.078 0.000 0.908 17 L HN 0.184 nan 8.230 nan 0.000 0.437 18 L N -1.561 119.521 121.223 -0.235 0.000 2.607 18 L HA 0.022 4.362 4.340 0.000 0.000 0.228 18 L C 2.218 178.993 176.870 -0.158 0.000 1.123 18 L CA -0.370 54.372 54.840 -0.163 0.000 0.890 18 L CB -0.102 41.873 42.059 -0.141 0.000 1.103 18 L HN 0.323 nan 8.230 nan 0.000 0.468 19 C N -0.477 118.647 119.300 -0.293 0.000 2.442 19 C HA -0.170 4.291 4.460 0.000 0.000 0.279 19 C C 3.163 178.198 174.990 0.076 0.000 1.237 19 C CA 1.148 60.080 59.018 -0.143 0.000 1.722 19 C CB -0.985 26.474 27.740 -0.469 0.000 2.056 19 C HN 0.703 nan 8.230 nan 0.000 0.469 20 S N 1.348 117.064 115.700 0.028 0.000 2.365 20 S HA -0.227 4.244 4.470 0.000 0.000 0.225 20 S C 1.547 176.195 174.600 0.080 0.000 1.039 20 S CA 2.509 60.763 58.200 0.091 0.000 1.033 20 S CB -1.189 62.055 63.200 0.073 0.000 0.887 20 S HN 0.670 nan 8.310 nan 0.000 0.447 21 T N 2.830 117.408 114.554 0.041 0.000 2.735 21 T HA 0.225 4.575 4.350 0.000 0.000 0.256 21 T C 1.861 176.592 174.700 0.051 0.000 1.042 21 T CA 1.157 63.282 62.100 0.041 0.000 1.147 21 T CB -0.641 68.240 68.868 0.021 0.000 0.865 21 T HN 0.246 nan 8.240 nan 0.000 0.421 22 L N 0.621 121.872 121.223 0.047 0.000 2.129 22 L HA -0.092 4.249 4.340 0.000 0.000 0.212 22 L C 2.169 179.071 176.870 0.053 0.000 1.087 22 L CA 1.169 56.040 54.840 0.052 0.000 0.757 22 L CB -0.577 41.517 42.059 0.060 0.000 0.896 22 L HN 0.255 nan 8.230 nan 0.000 0.434 23 L N -1.623 119.644 121.223 0.074 0.000 2.554 23 L HA -0.066 4.275 4.340 0.000 0.000 0.226 23 L C 2.134 179.048 176.870 0.073 0.000 1.137 23 L CA -0.132 54.747 54.840 0.064 0.000 0.863 23 L CB -0.183 41.940 42.059 0.105 0.000 0.985 23 L HN 0.024 nan 8.230 nan 0.000 0.451 24 V N 0.081 120.042 119.914 0.080 0.000 2.323 24 V HA -0.248 3.872 4.120 0.000 0.000 0.244 24 V C 2.290 178.429 176.094 0.075 0.000 1.041 24 V CA 1.619 63.975 62.300 0.094 0.000 1.025 24 V CB -0.312 31.563 31.823 0.086 0.000 0.656 24 V HN 0.342 nan 8.190 nan 0.000 0.451 25 I N -0.086 120.515 120.570 0.051 0.000 2.502 25 I HA -0.280 3.890 4.170 0.000 0.000 0.258 25 I C 2.441 178.565 176.117 0.012 0.000 1.172 25 I CA 1.503 62.821 61.300 0.030 0.000 1.430 25 I CB -0.342 37.675 38.000 0.029 0.000 1.086 25 I HN 0.278 nan 8.210 nan 0.000 0.440 26 K N 0.720 121.128 120.400 0.013 0.000 2.157 26 K HA 0.158 4.478 4.320 0.000 0.000 0.207 26 K C 1.966 178.550 176.600 -0.027 0.000 1.030 26 K CA 1.030 57.310 56.287 -0.011 0.000 0.965 26 K CB -0.049 32.438 32.500 -0.022 0.000 0.877 26 K HN -0.013 nan 8.250 nan 0.000 0.460 27 M N -1.124 118.479 119.600 0.006 0.000 2.435 27 M HA 0.018 4.498 4.480 0.000 0.000 0.265 27 M C 0.917 177.251 176.300 0.056 0.000 1.104 27 M CA 1.132 56.437 55.300 0.009 0.000 1.140 27 M CB 0.267 32.892 32.600 0.043 0.000 1.372 27 M HN 0.171 nan 8.290 nan 0.000 0.456 28 Y N -1.036 119.239 120.300 -0.041 0.000 2.423 28 Y HA 0.120 4.671 4.550 0.000 0.000 0.257 28 Y C 1.708 177.592 175.900 -0.027 0.000 1.087 28 Y CA 0.154 58.233 58.100 -0.035 0.000 1.258 28 Y CB 0.643 39.097 38.460 -0.009 0.000 1.237 28 Y HN -0.199 nan 8.280 nan 0.000 0.517 29 V N -1.353 118.576 119.914 0.026 0.000 3.041 29 V HA -0.122 3.998 4.120 0.000 0.000 0.260 29 V C 1.689 177.732 176.094 -0.086 0.000 1.105 29 V CA 1.236 63.526 62.300 -0.017 0.000 1.125 29 V CB -0.140 31.694 31.823 0.019 0.000 0.730 29 V HN 0.175 nan 8.190 nan 0.000 0.479 30 V N 0.181 120.023 119.914 -0.120 0.000 2.575 30 V HA 0.021 4.141 4.120 0.000 0.000 0.242 30 V C 2.670 178.616 176.094 -0.248 0.000 1.045 30 V CA 1.434 63.648 62.300 -0.143 0.000 1.065 30 V CB -0.287 31.468 31.823 -0.113 0.000 0.717 30 V HN 0.495 nan 8.190 nan 0.000 0.467 31 A N 0.139 122.718 122.820 -0.402 0.000 1.948 31 A HA -0.213 4.107 4.320 0.000 0.000 0.220 31 A C 2.113 179.415 177.584 -0.470 0.000 1.177 31 A CA 1.999 53.696 52.037 -0.568 0.000 0.636 31 A CB -0.482 18.012 19.000 -0.843 0.000 0.815 31 A HN 0.498 nan 8.150 nan 0.000 0.449 32 I N -0.754 119.544 120.570 -0.453 0.000 2.087 32 I HA -0.238 3.932 4.170 0.000 0.000 0.231 32 I C 2.341 178.382 176.117 -0.126 0.000 1.058 32 I CA 1.535 62.678 61.300 -0.261 0.000 1.328 32 I CB -0.424 37.492 38.000 -0.140 0.000 1.079 32 I HN 0.271 nan 8.210 nan 0.000 0.397 33 I N 0.842 121.361 120.570 -0.085 0.000 2.181 33 I HA -0.383 3.787 4.170 0.000 0.000 0.247 33 I C 2.605 178.700 176.117 -0.036 0.000 1.081 33 I CA 2.287 63.560 61.300 -0.045 0.000 1.340 33 I CB -0.611 37.371 38.000 -0.030 0.000 1.036 33 I HN 0.499 nan 8.210 nan 0.000 0.417 34 T N -2.012 112.517 114.554 -0.041 0.000 2.929 34 T HA -0.064 4.286 4.350 0.000 0.000 0.271 34 T C 1.709 176.410 174.700 0.002 0.000 1.085 34 T CA 1.096 63.194 62.100 -0.003 0.000 1.125 34 T CB -0.684 68.206 68.868 0.036 0.000 0.874 34 T HN 0.500 nan 8.240 nan 0.000 0.494 35 G N 0.445 109.231 108.800 -0.022 0.000 2.570 35 G HA2 0.004 3.964 3.960 0.000 0.000 0.209 35 G HA3 0.004 3.964 3.960 0.000 0.000 0.209 35 G C 1.595 176.478 174.900 -0.028 0.000 1.168 35 G CA -0.035 45.048 45.100 -0.028 0.000 0.831 35 G HN 0.311 nan 8.290 nan 0.000 0.564 36 Q N 0.565 120.348 119.800 -0.027 0.000 2.065 36 Q HA -0.171 4.169 4.340 0.000 0.000 0.213 36 Q C 2.757 178.750 176.000 -0.011 0.000 1.012 36 Q CA 1.681 57.474 55.803 -0.016 0.000 0.876 36 Q CB -1.195 27.535 28.738 -0.014 0.000 0.954 36 Q HN 0.329 nan 8.270 nan 0.000 0.413 37 V N 0.857 120.765 119.914 -0.010 0.000 2.358 37 V HA -0.223 3.897 4.120 0.000 0.000 0.246 37 V C 2.589 178.683 176.094 -0.001 0.000 1.047 37 V CA 1.873 64.171 62.300 -0.003 0.000 1.035 37 V CB -0.468 31.354 31.823 -0.001 0.000 0.658 37 V HN 0.328 nan 8.190 nan 0.000 0.452 38 R N -0.297 120.199 120.500 -0.007 0.000 2.051 38 R HA -0.041 4.299 4.340 0.000 0.000 0.225 38 R C 2.372 178.664 176.300 -0.013 0.000 1.155 38 R CA 1.465 57.561 56.100 -0.006 0.000 0.945 38 R CB -0.439 29.849 30.300 -0.021 0.000 0.840 38 R HN 0.400 nan 8.270 nan 0.000 0.432 39 L N 0.728 121.929 121.223 -0.037 0.000 2.137 39 L HA -0.254 4.086 4.340 0.000 0.000 0.213 39 L C 2.869 179.733 176.870 -0.011 0.000 1.085 39 L CA 1.481 56.295 54.840 -0.043 0.000 0.760 39 L CB -0.407 41.623 42.059 -0.049 0.000 0.893 39 L HN 0.289 nan 8.230 nan 0.000 0.434 40 R N 0.104 120.602 120.500 -0.004 0.000 2.060 40 R HA -0.097 4.244 4.340 0.000 0.000 0.225 40 R C 2.323 178.631 176.300 0.014 0.000 1.155 40 R CA 1.176 57.279 56.100 0.005 0.000 0.930 40 R CB -0.230 30.072 30.300 0.003 0.000 0.829 40 R HN 0.288 nan 8.270 nan 0.000 0.433 41 K N 1.166 121.575 120.400 0.015 0.000 2.211 41 K HA -0.131 4.189 4.320 0.000 0.000 0.204 41 K C 0.666 177.285 176.600 0.032 0.000 1.047 41 K CA 0.534 56.832 56.287 0.018 0.000 0.935 41 K CB -0.190 32.319 32.500 0.016 0.000 0.728 41 K HN -0.087 nan 8.250 nan 0.000 0.452 42 K N 1.226 121.656 120.400 0.050 0.000 2.419 42 K HA -0.194 4.127 4.320 0.000 0.000 0.258 42 K C 0.044 176.706 176.600 0.103 0.000 1.089 42 K CA 0.373 56.724 56.287 0.107 0.000 1.180 42 K CB 0.168 32.726 32.500 0.097 0.000 0.778 42 K HN 0.217 nan 8.250 nan 0.000 0.492 43 A N 5.935 128.815 122.820 0.099 0.000 2.640 43 A HA 0.227 4.547 4.320 0.000 0.000 0.282 43 A C -0.445 177.141 177.584 0.004 0.000 1.357 43 A CA -0.504 51.547 52.037 0.025 0.000 0.946 43 A CB -0.323 18.650 19.000 -0.045 0.000 1.065 43 A HN 0.563 nan 8.150 nan 0.000 0.541 44 F N -0.717 119.213 119.950 -0.033 0.000 2.380 44 F HA 0.431 4.959 4.527 0.000 0.000 0.325 44 F C 1.312 177.097 175.800 -0.025 0.000 1.136 44 F CA 0.967 58.947 58.000 -0.033 0.000 1.171 44 F CB 1.254 40.230 39.000 -0.040 0.000 1.230 44 F HN 0.484 nan 8.300 nan 0.000 0.554 45 A N 1.456 124.354 122.820 0.129 0.000 3.667 45 A HA -0.252 4.069 4.320 0.000 0.000 0.218 45 A C 0.261 177.817 177.584 -0.046 0.000 1.273 45 A CA 0.236 52.296 52.037 0.039 0.000 1.335 45 A CB -2.878 16.144 19.000 0.037 0.000 1.059 45 A HN 0.863 nan 8.150 nan 0.000 0.850 46 N N 1.615 120.215 118.700 -0.168 0.000 2.131 46 N HA 0.291 5.031 4.740 0.000 0.000 0.276 46 N C -2.287 173.156 175.510 -0.111 0.000 1.295 46 N CA 0.343 53.255 53.050 -0.229 0.000 0.818 46 N CB 0.031 38.254 38.487 -0.439 0.000 1.049 46 N HN 0.296 nan 8.380 nan 0.000 0.484 47 P HA -0.304 nan 4.420 nan 0.000 0.035 47 P C -0.477 176.805 177.300 -0.029 0.000 0.507 47 P CA 1.091 64.161 63.100 -0.051 0.000 1.047 47 P CB -0.662 31.008 31.700 -0.051 0.000 1.842 48 E N 0.263 120.451 120.200 -0.020 0.000 5.191 48 E HA -0.237 4.114 4.350 0.000 0.000 0.242 48 E C -0.875 175.733 176.600 0.013 0.000 1.756 48 E CA 0.557 56.956 56.400 -0.002 0.000 1.170 48 E CB -0.534 29.166 29.700 0.001 0.000 0.962 48 E HN 0.274 nan 8.360 nan 0.000 0.326 49 D N 2.299 122.713 120.400 0.023 0.000 2.861 49 D HA 0.474 5.114 4.640 0.000 0.000 0.216 49 D C -1.234 175.104 176.300 0.063 0.000 1.323 49 D CA 0.371 54.401 54.000 0.050 0.000 0.917 49 D CB 1.512 42.318 40.800 0.010 0.000 1.582 49 D HN 0.491 nan 8.370 nan 0.000 0.576 50 A N 3.213 126.078 122.820 0.074 0.000 2.302 50 A HA 0.536 4.856 4.320 0.000 0.000 0.295 50 A C 0.579 178.195 177.584 0.054 0.000 1.235 50 A CA -0.547 51.529 52.037 0.066 0.000 0.876 50 A CB -0.221 18.814 19.000 0.060 0.000 1.133 50 A HN 0.578 nan 8.150 nan 0.000 0.533 51 L N 2.679 123.930 121.223 0.048 0.000 2.469 51 L HA 0.634 4.975 4.340 0.000 0.000 0.172 51 L C 0.763 177.515 176.870 -0.198 0.000 1.042 51 L CA -0.227 54.616 54.840 0.006 0.000 0.992 51 L CB -0.418 41.819 42.059 0.298 0.000 1.556 51 L HN 1.080 nan 8.230 nan 0.000 0.497 52 R N -1.329 119.062 120.500 -0.182 0.000 3.379 52 R HA -0.154 4.186 4.340 0.000 0.000 0.456 52 R C -0.845 174.988 176.300 -0.777 0.000 0.806 52 R CA 0.019 55.962 56.100 -0.260 0.000 1.389 52 R CB -2.294 27.952 30.300 -0.089 0.000 2.121 52 R HN 1.771 nan 8.270 nan 0.000 0.499 53 H N -2.035 117.092 119.070 0.095 0.000 3.665 53 H HA -0.070 4.486 4.556 0.001 0.000 0.316 53 H C -0.554 174.810 175.328 0.060 0.000 0.870 53 H CA 0.708 56.792 56.048 0.059 0.000 0.947 53 H CB -1.602 28.173 29.762 0.022 0.000 1.453 53 H HN 1.418 nan 8.280 nan 0.000 0.339 54 G N 1.896 110.777 108.800 0.135 0.000 4.106 54 G HA2 0.567 4.527 3.960 0.000 0.000 0.344 54 G HA3 0.567 4.527 3.960 0.000 0.000 0.344 54 G C 0.626 175.562 174.900 0.060 0.000 1.477 54 G CA -0.095 45.064 45.100 0.099 0.000 1.068 54 G HN 1.220 nan 8.290 nan 0.000 0.488 55 G N 1.948 110.769 108.800 0.034 0.000 5.580 55 G HA2 0.368 4.329 3.960 0.000 0.000 0.197 55 G HA3 0.368 4.329 3.960 0.000 0.000 0.197 55 G C -0.917 173.992 174.900 0.016 0.000 0.741 55 G CA 0.003 45.121 45.100 0.030 0.000 0.692 55 G HN 0.406 nan 8.290 nan 0.000 0.300 56 P HA 0.059 nan 4.420 nan 0.000 0.196 56 P C 0.192 177.494 177.300 0.003 0.000 1.151 56 P CA 0.366 63.457 63.100 -0.014 0.000 0.857 56 P CB 0.204 31.876 31.700 -0.047 0.000 0.703 57 Q N -0.252 119.526 119.800 -0.038 0.000 2.288 57 Q HA 0.079 4.419 4.340 0.000 0.000 0.258 57 Q C 1.332 177.261 176.000 -0.119 0.000 0.957 57 Q CA -0.289 55.482 55.803 -0.054 0.000 0.919 57 Q CB 0.597 29.244 28.738 -0.152 0.000 1.185 57 Q HN 0.353 nan 8.270 nan 0.000 0.408 58 Y N 0.302 120.597 120.300 -0.007 0.000 2.069 58 Y HA -0.329 4.221 4.550 0.000 0.000 0.278 58 Y C 1.751 177.653 175.900 0.004 0.000 1.175 58 Y CA 1.577 59.677 58.100 0.001 0.000 1.134 58 Y CB -0.964 37.497 38.460 0.002 0.000 0.965 58 Y HN 0.583 nan 8.280 nan 0.000 0.498 59 C N 1.026 119.654 119.300 -1.120 0.000 2.409 59 C HA -0.120 4.340 4.460 0.000 0.000 0.284 59 C C 2.799 177.636 174.990 -0.255 0.000 1.354 59 C CA 1.392 60.069 59.018 -0.569 0.000 1.787 59 C CB -1.451 25.880 27.740 -0.682 0.000 1.900 59 C HN 0.623 nan 8.230 nan 0.000 0.520 60 R N 0.690 121.042 120.500 -0.247 0.000 2.084 60 R HA -0.013 4.327 4.340 0.000 0.000 0.209 60 R C 2.242 178.512 176.300 -0.051 0.000 1.173 60 R CA 1.855 57.874 56.100 -0.135 0.000 1.053 60 R CB -0.233 29.962 30.300 -0.175 0.000 0.948 60 R HN 0.600 nan 8.270 nan 0.000 0.460 61 S N 0.040 115.712 115.700 -0.047 0.000 2.541 61 S HA 0.045 4.515 4.470 0.000 0.000 0.219 61 S C 1.490 176.118 174.600 0.045 0.000 1.025 61 S CA 0.359 58.567 58.200 0.014 0.000 0.917 61 S CB -0.505 62.694 63.200 -0.003 0.000 0.859 61 S HN 0.091 nan 8.310 nan 0.000 0.584 62 D N 3.425 123.861 120.400 0.059 0.000 2.133 62 D HA -0.047 4.594 4.640 0.000 0.000 0.192 62 D C -0.684 175.659 176.300 0.071 0.000 1.001 62 D CA 1.873 55.919 54.000 0.076 0.000 0.844 62 D CB -1.065 39.797 40.800 0.103 0.000 0.944 62 D HN 0.431 nan 8.370 nan 0.000 0.447 63 P HA -0.009 nan 4.420 nan 0.000 0.217 63 P C 0.945 178.275 177.300 0.050 0.000 1.153 63 P CA 0.943 64.082 63.100 0.066 0.000 0.843 63 P CB 0.120 31.866 31.700 0.077 0.000 0.794 64 D N 0.540 120.969 120.400 0.048 0.000 2.240 64 D HA -0.184 4.456 4.640 0.000 0.000 0.204 64 D C 1.969 178.289 176.300 0.033 0.000 1.018 64 D CA 1.788 55.813 54.000 0.043 0.000 0.887 64 D CB -0.915 39.919 40.800 0.057 0.000 1.087 64 D HN -0.221 nan 8.370 nan 0.000 0.464 65 V N 0.225 120.165 119.914 0.043 0.000 2.313 65 V HA -0.311 3.809 4.120 0.000 0.000 0.253 65 V C 2.442 178.536 176.094 -0.000 0.000 1.070 65 V CA 2.517 64.832 62.300 0.024 0.000 1.057 65 V CB -0.797 31.054 31.823 0.047 0.000 0.653 65 V HN 0.394 nan 8.190 nan 0.000 0.450 66 E N -0.022 120.186 120.200 0.014 0.000 1.998 66 E HA -0.238 4.112 4.350 0.000 0.000 0.196 66 E C 2.495 179.092 176.600 -0.006 0.000 1.003 66 E CA 1.545 57.947 56.400 0.003 0.000 0.829 66 E CB -0.238 29.479 29.700 0.027 0.000 0.777 66 E HN 0.435 nan 8.360 nan 0.000 0.460 67 R N -0.113 120.396 120.500 0.015 0.000 2.096 67 R HA -0.192 4.149 4.340 0.000 0.000 0.240 67 R C 2.624 178.945 176.300 0.035 0.000 1.139 67 R CA 1.520 57.633 56.100 0.022 0.000 0.952 67 R CB -0.877 29.442 30.300 0.031 0.000 0.854 67 R HN 0.404 nan 8.270 nan 0.000 0.436 68 C N 0.643 119.960 119.300 0.029 0.000 2.336 68 C HA -0.198 4.263 4.460 0.000 0.000 0.272 68 C C 2.614 177.640 174.990 0.060 0.000 1.160 68 C CA 1.031 60.069 59.018 0.033 0.000 1.783 68 C CB -1.021 26.679 27.740 -0.067 0.000 2.050 68 C HN 0.471 nan 8.230 nan 0.000 0.443 69 L N -0.627 120.567 121.223 -0.048 0.000 2.341 69 L HA -0.023 4.318 4.340 0.000 0.000 0.214 69 L C 2.833 179.697 176.870 -0.011 0.000 1.115 69 L CA 0.692 55.499 54.840 -0.055 0.000 0.820 69 L CB -0.655 41.352 42.059 -0.086 0.000 0.944 69 L HN 0.294 nan 8.230 nan 0.000 0.452 70 R N 0.576 121.051 120.500 -0.040 0.000 2.070 70 R HA -0.074 4.267 4.340 0.000 0.000 0.233 70 R C 2.341 178.613 176.300 -0.047 0.000 1.137 70 R CA 1.584 57.615 56.100 -0.115 0.000 0.945 70 R CB -0.852 29.386 30.300 -0.104 0.000 0.845 70 R HN 0.311 nan 8.270 nan 0.000 0.430 71 A N 0.357 123.189 122.820 0.021 0.000 1.858 71 A HA -0.206 4.115 4.320 0.000 0.000 0.216 71 A C 1.984 179.583 177.584 0.024 0.000 1.190 71 A CA 1.797 53.846 52.037 0.020 0.000 0.617 71 A CB -0.843 18.162 19.000 0.008 0.000 0.827 71 A HN 0.385 nan 8.150 nan 0.000 0.443 72 H N -0.537 118.513 119.070 -0.033 0.000 2.251 72 H HA -0.131 4.425 4.556 0.000 0.000 0.294 72 H C 2.328 177.655 175.328 -0.002 0.000 1.078 72 H CA 2.390 58.427 56.048 -0.019 0.000 1.246 72 H CB -0.158 29.591 29.762 -0.021 0.000 1.358 72 H HN 0.429 nan 8.280 nan 0.000 0.488 73 R N 0.103 120.683 120.500 0.132 0.000 2.127 73 R HA -0.127 4.213 4.340 0.000 0.000 0.238 73 R C 1.894 178.235 176.300 0.067 0.000 1.134 73 R CA 1.335 57.483 56.100 0.080 0.000 0.975 73 R CB -0.078 30.233 30.300 0.019 0.000 0.865 73 R HN 0.424 nan 8.270 nan 0.000 0.447 74 N N 0.529 119.264 118.700 0.058 0.000 2.207 74 N HA -0.104 4.636 4.740 0.000 0.000 0.182 74 N C 1.137 176.663 175.510 0.026 0.000 1.020 74 N CA 1.153 54.257 53.050 0.089 0.000 0.858 74 N CB -0.235 38.344 38.487 0.154 0.000 0.991 74 N HN 0.139 nan 8.380 nan 0.000 0.427 75 D N 1.121 121.517 120.400 -0.006 0.000 2.104 75 D HA -0.136 4.504 4.640 0.000 0.000 0.194 75 D C 2.019 178.263 176.300 -0.093 0.000 0.994 75 D CA 0.940 54.907 54.000 -0.055 0.000 0.830 75 D CB -0.290 40.455 40.800 -0.093 0.000 0.959 75 D HN 0.191 nan 8.370 nan 0.000 0.452 76 M N 0.444 120.017 119.600 -0.044 0.000 2.088 76 M HA -0.196 4.285 4.480 0.000 0.000 0.256 76 M C 1.962 178.020 176.300 -0.404 0.000 1.071 76 M CA 1.643 56.906 55.300 -0.061 0.000 1.097 76 M CB -0.150 32.559 32.600 0.182 0.000 1.315 76 M HN 0.024 nan 8.290 nan 0.000 0.406 77 E N -1.486 118.635 120.200 -0.132 0.000 2.285 77 E HA -0.096 4.255 4.350 0.000 0.000 0.194 77 E C 1.902 178.411 176.600 -0.152 0.000 0.997 77 E CA 1.140 57.502 56.400 -0.063 0.000 0.845 77 E CB -0.101 29.662 29.700 0.105 0.000 0.782 77 E HN 0.489 nan 8.360 nan 0.000 0.491 78 T N 1.552 116.010 114.554 -0.160 0.000 2.851 78 T HA -0.038 4.312 4.350 0.000 0.000 0.262 78 T C 1.890 176.522 174.700 -0.114 0.000 1.043 78 T CA 0.243 62.311 62.100 -0.053 0.000 1.140 78 T CB -0.049 68.786 68.868 -0.055 0.000 0.872 78 T HN 0.100 nan 8.240 nan 0.000 0.446 79 I N 0.629 121.019 120.570 -0.301 0.000 2.077 79 I HA -0.360 3.810 4.170 0.000 0.000 0.231 79 I C 2.130 178.198 176.117 -0.081 0.000 1.011 79 I CA 2.168 63.333 61.300 -0.224 0.000 1.304 79 I CB -0.483 37.341 38.000 -0.294 0.000 1.019 79 I HN 0.416 nan 8.210 nan 0.000 0.388 80 Y N 0.438 120.813 120.300 0.125 0.000 2.040 80 Y HA -0.228 4.323 4.550 0.001 0.000 0.275 80 Y C -0.238 175.698 175.900 0.060 0.000 1.171 80 Y CA 1.020 59.165 58.100 0.075 0.000 1.123 80 Y CB -2.666 35.773 38.460 -0.034 0.000 0.963 80 Y HN 0.310 nan 8.280 nan 0.000 0.493 81 P HA -0.192 nan 4.420 nan 0.000 0.215 81 P C 1.536 178.879 177.300 0.072 0.000 1.157 81 P CA 1.456 64.627 63.100 0.118 0.000 0.863 81 P CB -0.299 31.529 31.700 0.214 0.000 0.787 82 F N 0.771 120.580 119.950 -0.235 0.000 2.027 82 F HA -0.242 4.285 4.527 0.000 0.000 0.297 82 F C 2.068 177.744 175.800 -0.207 0.000 1.129 82 F CA 1.842 59.502 58.000 -0.566 0.000 1.195 82 F CB -1.077 37.541 39.000 -0.636 0.000 0.960 82 F HN -0.277 nan 8.300 nan 0.000 0.485 83 L N -1.596 119.757 121.223 0.216 0.000 2.049 83 L HA -0.074 4.266 4.340 0.000 0.000 0.203 83 L C 2.459 179.745 176.870 0.694 0.000 1.074 83 L CA 1.546 56.656 54.840 0.450 0.000 0.749 83 L CB -1.650 40.806 42.059 0.662 0.000 0.907 83 L HN 0.229 nan 8.230 nan 0.000 0.439 84 F N 1.297 121.448 119.950 0.335 0.000 2.095 84 F HA -0.189 4.338 4.527 0.000 0.000 0.298 84 F C 2.197 178.103 175.800 0.177 0.000 1.104 84 F CA 1.476 59.619 58.000 0.238 0.000 1.232 84 F CB -0.056 39.032 39.000 0.146 0.000 0.987 84 F HN -0.098 nan 8.300 nan 0.000 0.475 85 L N 0.484 122.141 121.223 0.724 0.000 2.056 85 L HA -0.110 4.230 4.340 0.000 0.000 0.207 85 L C 2.850 179.771 176.870 0.084 0.000 1.078 85 L CA 1.259 56.294 54.840 0.326 0.000 0.749 85 L CB -1.488 40.634 42.059 0.104 0.000 0.901 85 L HN 0.383 nan 8.230 nan 0.000 0.433 86 G N -0.785 108.031 108.800 0.027 0.000 2.443 86 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 86 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 86 G C 1.353 176.371 174.900 0.197 0.000 1.131 86 G CA 0.222 45.382 45.100 0.101 0.000 0.775 86 G HN 0.164 nan 8.290 nan 0.000 0.547 87 F N 0.733 120.724 119.950 0.067 0.000 2.098 87 F HA -0.025 4.503 4.527 0.000 0.000 0.294 87 F C 2.861 178.593 175.800 -0.112 0.000 1.107 87 F CA 1.033 58.988 58.000 -0.074 0.000 1.234 87 F CB -0.554 38.457 39.000 0.018 0.000 1.002 87 F HN -0.027 nan 8.300 nan 0.000 0.472 88 V N -0.059 119.922 119.914 0.112 0.000 2.252 88 V HA -0.360 3.760 4.120 0.000 0.000 0.249 88 V C 2.059 178.207 176.094 0.089 0.000 1.056 88 V CA 2.291 64.616 62.300 0.042 0.000 1.022 88 V CB -1.610 30.179 31.823 -0.056 0.000 0.641 88 V HN 0.594 nan 8.190 nan 0.000 0.445 89 Y N 1.727 122.000 120.300 -0.045 0.000 2.578 89 Y HA 0.018 4.568 4.550 0.000 0.000 0.297 89 Y C 2.335 178.199 175.900 -0.059 0.000 1.176 89 Y CA 0.676 58.771 58.100 -0.009 0.000 1.315 89 Y CB -0.317 38.170 38.460 0.046 0.000 1.031 89 Y HN 0.341 nan 8.280 nan 0.000 0.524 90 S N 0.552 116.007 115.700 -0.408 0.000 2.325 90 S HA -0.022 4.449 4.470 0.000 0.000 0.214 90 S C 0.365 174.495 174.600 -0.783 0.000 1.031 90 S CA 0.070 57.789 58.200 -0.802 0.000 0.972 90 S CB -1.282 61.101 63.200 -1.361 0.000 0.908 90 S HN 0.310 nan 8.310 nan 0.000 0.453 91 F N 2.289 122.049 119.950 -0.317 0.000 2.566 91 F HA 0.641 5.169 4.527 0.000 0.000 0.349 91 F C 0.558 176.227 175.800 -0.218 0.000 1.245 91 F CA -0.643 57.201 58.000 -0.260 0.000 1.169 91 F CB 0.712 39.597 39.000 -0.192 0.000 1.470 91 F HN 0.179 nan 8.300 nan 0.000 0.634 92 L N 1.541 122.664 121.223 -0.166 0.000 3.488 92 L HA 0.242 4.582 4.340 0.000 0.000 0.396 92 L C 0.398 176.977 176.870 -0.485 0.000 1.003 92 L CA 1.135 55.781 54.840 -0.324 0.000 1.799 92 L CB -0.272 41.601 42.059 -0.310 0.000 2.581 92 L HN 0.525 nan 8.230 nan 0.000 0.537 93 G N 1.253 109.876 108.800 -0.295 0.000 2.897 93 G HA2 0.004 3.964 3.960 0.000 0.000 0.436 93 G HA3 0.004 3.964 3.960 0.000 0.000 0.436 93 G C -2.979 171.867 174.900 -0.090 0.000 1.079 93 G CA -0.135 44.864 45.100 -0.167 0.000 1.090 93 G HN 0.337 nan 8.290 nan 0.000 0.480 94 P HA 0.629 nan 4.420 nan 0.000 0.349 94 P C -0.637 176.707 177.300 0.073 0.000 1.211 94 P CA -0.897 62.189 63.100 -0.023 0.000 0.787 94 P CB 1.446 33.005 31.700 -0.234 0.000 1.483 95 N N -1.359 117.409 118.700 0.114 0.000 2.264 95 N HA 0.326 5.066 4.740 0.000 0.000 0.288 95 N C -2.264 173.351 175.510 0.175 0.000 1.094 95 N CA -1.621 51.521 53.050 0.153 0.000 0.817 95 N CB 1.558 40.160 38.487 0.192 0.000 1.604 95 N HN 0.077 nan 8.380 nan 0.000 0.473 96 P HA -0.007 nan 4.420 nan 0.000 0.208 96 P C 1.328 178.943 177.300 0.526 0.000 1.195 96 P CA 1.136 64.420 63.100 0.307 0.000 0.927 96 P CB 0.132 31.964 31.700 0.221 0.000 0.778 97 F N -0.442 119.682 119.950 0.290 0.000 2.064 97 F HA -0.327 4.201 4.527 0.001 0.000 0.292 97 F C 2.478 178.402 175.800 0.208 0.000 1.107 97 F CA 1.468 59.572 58.000 0.174 0.000 1.243 97 F CB -1.556 37.479 39.000 0.059 0.000 0.949 97 F HN -0.245 nan 8.300 nan 0.000 0.506 98 V N -0.069 120.068 119.914 0.372 0.000 2.220 98 V HA -0.409 3.712 4.120 0.000 0.000 0.250 98 V C 2.382 178.585 176.094 0.183 0.000 1.056 98 V CA 2.269 64.689 62.300 0.200 0.000 1.016 98 V CB -1.214 30.750 31.823 0.235 0.000 0.639 98 V HN 0.459 nan 8.190 nan 0.000 0.446 99 A N -2.438 120.537 122.820 0.259 0.000 2.216 99 A HA -0.187 4.133 4.320 0.000 0.000 0.214 99 A C 1.778 179.531 177.584 0.282 0.000 1.160 99 A CA 1.180 53.375 52.037 0.263 0.000 0.725 99 A CB -0.738 18.267 19.000 0.008 0.000 0.784 99 A HN 0.741 nan 8.150 nan 0.000 0.472 100 W N -1.086 120.301 121.300 0.144 0.000 2.539 100 W HA 0.117 4.778 4.660 0.000 0.000 0.281 100 W C 2.413 179.032 176.519 0.167 0.000 1.220 100 W CA 0.695 58.116 57.345 0.127 0.000 1.332 100 W CB -0.153 29.323 29.460 0.027 0.000 1.095 100 W HN 0.192 nan 8.180 nan 0.000 0.571 101 M N -0.793 119.003 119.600 0.328 0.000 2.077 101 M HA -0.219 4.261 4.480 0.000 0.000 0.261 101 M C 2.111 178.533 176.300 0.204 0.000 1.070 101 M CA 1.506 56.913 55.300 0.177 0.000 1.125 101 M CB -0.947 31.647 32.600 -0.010 0.000 1.339 101 M HN 0.001 nan 8.290 nan 0.000 0.409 102 H N -0.332 118.859 119.070 0.202 0.000 2.319 102 H HA -0.129 4.427 4.556 0.000 0.000 0.299 102 H C 2.002 177.445 175.328 0.192 0.000 1.092 102 H CA 1.735 57.858 56.048 0.126 0.000 1.302 102 H CB -0.781 28.881 29.762 -0.168 0.000 1.373 102 H HN 0.338 nan 8.280 nan 0.000 0.497 103 F N 0.360 120.486 119.950 0.294 0.000 2.102 103 F HA -0.136 4.391 4.527 0.001 0.000 0.298 103 F C 2.762 178.795 175.800 0.388 0.000 1.105 103 F CA 0.600 58.860 58.000 0.432 0.000 1.239 103 F CB -0.689 38.347 39.000 0.060 0.000 0.991 103 F HN -0.001 nan 8.300 nan 0.000 0.474 104 L N -0.560 120.932 121.223 0.448 0.000 1.961 104 L HA -0.221 4.119 4.340 0.000 0.000 0.210 104 L C 2.467 179.495 176.870 0.263 0.000 1.072 104 L CA 1.076 56.108 54.840 0.320 0.000 0.749 104 L CB -0.800 41.438 42.059 0.299 0.000 0.889 104 L HN -0.068 nan 8.230 nan 0.000 0.432 105 V N -0.514 119.560 119.914 0.266 0.000 2.324 105 V HA -0.345 3.776 4.120 0.000 0.000 0.250 105 V C 2.258 178.448 176.094 0.160 0.000 1.060 105 V CA 1.979 64.391 62.300 0.187 0.000 1.042 105 V CB -0.633 31.288 31.823 0.163 0.000 0.650 105 V HN 0.225 nan 8.190 nan 0.000 0.450 106 F N -0.130 119.864 119.950 0.074 0.000 2.043 106 F HA -0.266 4.261 4.527 0.000 0.000 0.297 106 F C 2.157 177.884 175.800 -0.122 0.000 1.118 106 F CA 2.159 60.135 58.000 -0.041 0.000 1.202 106 F CB -0.465 38.462 39.000 -0.123 0.000 0.965 106 F HN 0.049 nan 8.300 nan 0.000 0.482 107 L N -1.073 120.206 121.223 0.093 0.000 2.027 107 L HA -0.207 4.134 4.340 0.000 0.000 0.206 107 L C 2.197 179.091 176.870 0.040 0.000 1.074 107 L CA 0.875 55.719 54.840 0.006 0.000 0.745 107 L CB -0.951 41.116 42.059 0.014 0.000 0.898 107 L HN -0.056 nan 8.230 nan 0.000 0.433 108 V N 0.153 120.108 119.914 0.069 0.000 2.970 108 V HA -0.099 4.022 4.120 0.000 0.000 0.260 108 V C 2.394 178.518 176.094 0.049 0.000 1.100 108 V CA 1.621 63.958 62.300 0.062 0.000 1.122 108 V CB -0.760 31.107 31.823 0.074 0.000 0.721 108 V HN 0.561 nan 8.190 nan 0.000 0.483 109 G N 0.134 108.954 108.800 0.033 0.000 2.426 109 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 109 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 109 G C 1.658 176.576 174.900 0.031 0.000 1.156 109 G CA 0.512 45.616 45.100 0.007 0.000 0.802 109 G HN 0.444 nan 8.290 nan 0.000 0.534 110 R N 0.311 120.821 120.500 0.017 0.000 2.161 110 R HA 0.161 4.501 4.340 0.000 0.000 0.213 110 R C 2.317 178.685 176.300 0.113 0.000 1.055 110 R CA 0.931 57.062 56.100 0.052 0.000 0.996 110 R CB -0.667 29.628 30.300 -0.009 0.000 0.901 110 R HN 0.171 nan 8.270 nan 0.000 0.456 111 V N 0.818 120.774 119.914 0.071 0.000 2.307 111 V HA -0.138 3.983 4.120 0.000 0.000 0.245 111 V C 2.296 178.436 176.094 0.076 0.000 1.045 111 V CA 1.895 64.234 62.300 0.064 0.000 1.024 111 V CB -0.861 30.988 31.823 0.043 0.000 0.651 111 V HN 0.505 nan 8.190 nan 0.000 0.449 112 A N -0.578 122.288 122.820 0.078 0.000 1.972 112 A HA -0.297 4.023 4.320 0.000 0.000 0.219 112 A C 2.056 179.698 177.584 0.097 0.000 1.169 112 A CA 2.342 54.422 52.037 0.072 0.000 0.635 112 A CB -0.772 18.267 19.000 0.064 0.000 0.810 112 A HN 0.817 nan 8.150 nan 0.000 0.446 113 H N -0.256 118.845 119.070 0.053 0.000 2.284 113 H HA -0.076 4.481 4.556 0.000 0.000 0.304 113 H C 2.212 177.601 175.328 0.102 0.000 1.069 113 H CA 2.435 58.533 56.048 0.083 0.000 1.327 113 H CB -0.409 29.411 29.762 0.096 0.000 1.387 113 H HN 0.339 nan 8.280 nan 0.000 0.498 114 T N 0.508 115.166 114.554 0.172 0.000 2.597 114 T HA -0.226 4.124 4.350 0.000 0.000 0.267 114 T C 2.225 176.940 174.700 0.025 0.000 1.053 114 T CA 1.966 64.125 62.100 0.097 0.000 1.165 114 T CB -0.825 68.111 68.868 0.113 0.000 0.863 114 T HN 0.175 nan 8.240 nan 0.000 0.427 115 V N 1.885 121.819 119.914 0.034 0.000 2.287 115 V HA -0.217 3.903 4.120 0.000 0.000 0.248 115 V C 2.909 179.015 176.094 0.020 0.000 1.053 115 V CA 1.754 64.070 62.300 0.027 0.000 1.027 115 V CB -1.442 30.398 31.823 0.028 0.000 0.646 115 V HN 0.606 nan 8.190 nan 0.000 0.447 116 A N -0.996 121.824 122.820 -0.000 0.000 1.842 116 A HA -0.311 4.009 4.320 0.000 0.000 0.217 116 A C 2.153 179.731 177.584 -0.010 0.000 1.206 116 A CA 2.359 54.382 52.037 -0.024 0.000 0.630 116 A CB -1.141 17.824 19.000 -0.059 0.000 0.839 116 A HN 0.577 nan 8.150 nan 0.000 0.447 117 Y N -0.090 120.112 120.300 -0.163 0.000 2.069 117 Y HA -0.304 4.246 4.550 0.000 0.000 0.278 117 Y C 2.363 178.216 175.900 -0.080 0.000 1.175 117 Y CA 1.735 59.747 58.100 -0.146 0.000 1.134 117 Y CB -0.277 38.048 38.460 -0.224 0.000 0.965 117 Y HN 0.280 nan 8.280 nan 0.000 0.498 118 L N -0.549 120.764 121.223 0.150 0.000 2.064 118 L HA -0.325 4.016 4.340 0.000 0.000 0.216 118 L C 2.322 179.235 176.870 0.071 0.000 1.077 118 L CA 1.544 56.431 54.840 0.078 0.000 0.766 118 L CB -1.085 40.999 42.059 0.041 0.000 0.890 118 L HN 0.430 nan 8.230 nan 0.000 0.435 119 G N -0.639 108.194 108.800 0.054 0.000 2.561 119 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 119 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 119 G C 0.210 175.130 174.900 0.033 0.000 1.510 119 G CA -0.312 44.809 45.100 0.035 0.000 0.941 119 G HN 0.147 nan 8.290 nan 0.000 0.478 120 K N 1.863 122.270 120.400 0.012 0.000 2.366 120 K HA 0.107 4.427 4.320 0.000 0.000 0.279 120 K C 1.570 178.177 176.600 0.010 0.000 1.098 120 K CA -0.241 56.046 56.287 -0.000 0.000 1.087 120 K CB 0.724 33.209 32.500 -0.025 0.000 0.901 120 K HN 0.268 nan 8.250 nan 0.000 0.463 121 L N 2.027 123.270 121.223 0.034 0.000 2.198 121 L HA -0.296 4.044 4.340 0.000 0.000 0.218 121 L C 1.279 178.195 176.870 0.076 0.000 1.084 121 L CA 1.515 56.398 54.840 0.071 0.000 0.779 121 L CB -0.743 41.349 42.059 0.055 0.000 0.890 121 L HN 0.589 nan 8.230 nan 0.000 0.439 122 R N -0.741 119.748 120.500 -0.019 0.000 2.811 122 R HA 0.066 4.406 4.340 0.000 0.000 0.265 122 R C 1.228 177.296 176.300 -0.385 0.000 1.026 122 R CA 0.233 56.266 56.100 -0.111 0.000 1.142 122 R CB 0.317 30.551 30.300 -0.110 0.000 1.027 122 R HN 0.169 nan 8.270 nan 0.000 0.465 123 A N 3.427 125.951 122.820 -0.494 0.000 1.924 123 A HA 0.069 4.389 4.320 0.000 0.000 0.211 123 A C -0.822 176.362 177.584 -0.667 0.000 1.198 123 A CA 0.027 51.447 52.037 -1.028 0.000 0.657 123 A CB -0.867 17.883 19.000 -0.418 0.000 0.852 123 A HN 0.594 nan 8.150 nan 0.000 0.454 124 P HA -0.204 nan 4.420 nan 0.000 0.218 124 P C 1.412 178.588 177.300 -0.206 0.000 1.146 124 P CA 1.072 64.042 63.100 -0.217 0.000 0.820 124 P CB -0.201 31.417 31.700 -0.137 0.000 0.778 125 I N 0.152 120.568 120.570 -0.256 0.000 2.756 125 I HA -0.196 3.975 4.170 0.000 0.000 0.262 125 I C 2.384 178.387 176.117 -0.190 0.000 1.225 125 I CA 0.955 62.143 61.300 -0.187 0.000 1.472 125 I CB -0.037 37.869 38.000 -0.157 0.000 1.094 125 I HN -0.151 nan 8.210 nan 0.000 0.454 126 R N 0.581 120.892 120.500 -0.316 0.000 2.200 126 R HA -0.033 4.308 4.340 0.000 0.000 0.208 126 R C 2.018 178.313 176.300 -0.010 0.000 1.033 126 R CA 1.443 57.407 56.100 -0.228 0.000 1.000 126 R CB -1.479 28.645 30.300 -0.294 0.000 0.906 126 R HN 0.387 nan 8.270 nan 0.000 0.462 127 S N 0.113 115.771 115.700 -0.070 0.000 2.402 127 S HA -0.158 4.312 4.470 0.000 0.000 0.233 127 S C 1.841 176.651 174.600 0.350 0.000 1.030 127 S CA 1.221 59.453 58.200 0.053 0.000 1.003 127 S CB -0.792 62.422 63.200 0.024 0.000 0.813 127 S HN 0.128 nan 8.310 nan 0.000 0.477 128 V N 2.925 122.960 119.914 0.203 0.000 2.227 128 V HA -0.147 3.973 4.120 0.000 0.000 0.238 128 V C 3.156 179.367 176.094 0.196 0.000 1.039 128 V CA 2.286 64.684 62.300 0.163 0.000 0.990 128 V CB -1.441 30.429 31.823 0.078 0.000 0.635 128 V HN 0.835 nan 8.190 nan 0.000 0.453 129 T N -1.434 113.247 114.554 0.211 0.000 3.085 129 T HA -0.169 4.182 4.350 0.000 0.000 0.263 129 T C 1.717 176.505 174.700 0.147 0.000 1.127 129 T CA 1.431 63.625 62.100 0.157 0.000 1.103 129 T CB -0.701 68.258 68.868 0.151 0.000 0.921 129 T HN 0.699 nan 8.240 nan 0.000 0.510 130 Y N 1.500 121.851 120.300 0.084 0.000 2.352 130 Y HA 0.045 4.595 4.550 0.000 0.000 0.292 130 Y C 2.180 178.018 175.900 -0.102 0.000 1.136 130 Y CA 0.942 58.986 58.100 -0.093 0.000 1.227 130 Y CB -0.884 37.551 38.460 -0.042 0.000 0.991 130 Y HN 0.105 nan 8.280 nan 0.000 0.545 131 T N 1.853 115.970 114.554 -0.729 0.000 2.812 131 T HA -0.056 4.294 4.350 0.000 0.000 0.264 131 T C 1.690 176.203 174.700 -0.310 0.000 1.042 131 T CA 1.570 63.307 62.100 -0.604 0.000 1.140 131 T CB -0.422 68.181 68.868 -0.442 0.000 0.870 131 T HN 0.365 nan 8.240 nan 0.000 0.445 132 L N 0.585 121.692 121.223 -0.193 0.000 2.549 132 L HA 0.073 4.413 4.340 0.000 0.000 0.229 132 L C 2.553 179.284 176.870 -0.232 0.000 1.158 132 L CA 0.429 55.179 54.840 -0.150 0.000 0.842 132 L CB -0.484 41.535 42.059 -0.066 0.000 0.952 132 L HN 0.243 nan 8.230 nan 0.000 0.452 133 A N -0.816 121.824 122.820 -0.299 0.000 1.963 133 A HA -0.029 4.291 4.320 0.000 0.000 0.207 133 A C 2.166 179.404 177.584 -0.577 0.000 1.243 133 A CA 0.165 51.918 52.037 -0.474 0.000 0.728 133 A CB -0.041 18.758 19.000 -0.335 0.000 0.895 133 A HN 0.323 nan 8.150 nan 0.000 0.467 134 Q N -0.301 119.265 119.800 -0.390 0.000 2.230 134 Q HA 0.047 4.388 4.340 0.000 0.000 0.202 134 Q C 1.845 177.702 176.000 -0.238 0.000 0.963 134 Q CA 0.859 56.487 55.803 -0.290 0.000 0.866 134 Q CB -0.147 28.414 28.738 -0.294 0.000 0.931 134 Q HN 0.619 nan 8.270 nan 0.000 0.452 135 L N 0.546 121.621 121.223 -0.247 0.000 2.068 135 L HA -0.082 4.258 4.340 0.000 0.000 0.204 135 L C -0.768 176.046 176.870 -0.094 0.000 1.076 135 L CA 0.698 55.452 54.840 -0.143 0.000 0.753 135 L CB -1.160 40.830 42.059 -0.116 0.000 0.910 135 L HN 0.130 nan 8.230 nan 0.000 0.439 136 P HA -0.211 nan 4.420 nan 0.000 0.216 136 P C 1.777 179.155 177.300 0.130 0.000 1.154 136 P CA 1.582 64.676 63.100 -0.010 0.000 0.865 136 P CB -0.294 31.186 31.700 -0.367 0.000 0.789 137 C N -0.504 118.791 119.300 -0.008 0.000 2.396 137 C HA -0.136 4.324 4.460 0.000 0.000 0.277 137 C C 2.998 178.018 174.990 0.049 0.000 1.231 137 C CA 1.506 60.623 59.018 0.166 0.000 1.775 137 C CB -1.835 25.945 27.740 0.068 0.000 2.036 137 C HN 0.276 nan 8.230 nan 0.000 0.484 138 A N 0.222 123.049 122.820 0.010 0.000 1.975 138 A HA -0.037 4.283 4.320 0.000 0.000 0.215 138 A C 2.224 179.835 177.584 0.046 0.000 1.170 138 A CA 1.742 53.790 52.037 0.018 0.000 0.656 138 A CB -0.499 18.503 19.000 0.004 0.000 0.821 138 A HN 0.682 nan 8.150 nan 0.000 0.449 139 S N -0.983 114.755 115.700 0.065 0.000 2.470 139 S HA 0.060 4.531 4.470 0.000 0.000 0.222 139 S C 1.972 176.575 174.600 0.005 0.000 1.024 139 S CA 0.849 59.132 58.200 0.140 0.000 0.931 139 S CB -0.440 62.932 63.200 0.287 0.000 0.791 139 S HN 0.421 nan 8.310 nan 0.000 0.513 140 M N 1.685 121.066 119.600 -0.365 0.000 2.132 140 M HA 0.062 4.542 4.480 0.000 0.000 0.263 140 M C 2.672 178.767 176.300 -0.342 0.000 1.065 140 M CA 1.547 56.418 55.300 -0.714 0.000 1.122 140 M CB -0.700 31.483 32.600 -0.696 0.000 1.365 140 M HN 0.566 nan 8.290 nan 0.000 0.411 141 A N 0.186 122.917 122.820 -0.148 0.000 2.015 141 A HA -0.061 4.259 4.320 0.000 0.000 0.219 141 A C 2.069 179.632 177.584 -0.035 0.000 1.163 141 A CA 1.187 53.183 52.037 -0.069 0.000 0.646 141 A CB -0.618 18.372 19.000 -0.017 0.000 0.806 141 A HN 0.423 nan 8.150 nan 0.000 0.448 142 L N -1.417 119.834 121.223 0.047 0.000 2.102 142 L HA -0.129 4.212 4.340 0.000 0.000 0.202 142 L C 2.763 179.818 176.870 0.309 0.000 1.076 142 L CA 1.096 56.046 54.840 0.184 0.000 0.761 142 L CB -0.467 41.872 42.059 0.467 0.000 0.921 142 L HN 0.391 nan 8.230 nan 0.000 0.444 143 Q N 0.041 119.995 119.800 0.257 0.000 2.197 143 Q HA -0.240 4.100 4.340 0.000 0.000 0.207 143 Q C 2.144 178.245 176.000 0.169 0.000 0.984 143 Q CA 1.597 57.552 55.803 0.254 0.000 0.869 143 Q CB -0.221 28.632 28.738 0.192 0.000 0.906 143 Q HN 0.510 nan 8.270 nan 0.000 0.426 144 I N 0.370 120.905 120.570 -0.059 0.000 2.039 144 I HA -0.371 3.800 4.170 0.000 0.000 0.233 144 I C 2.169 178.347 176.117 0.102 0.000 1.040 144 I CA 1.460 62.786 61.300 0.043 0.000 1.308 144 I CB -0.567 37.410 38.000 -0.038 0.000 1.035 144 I HN 0.174 nan 8.210 nan 0.000 0.392 145 L N -1.161 120.028 121.223 -0.056 0.000 2.042 145 L HA -0.212 4.129 4.340 0.000 0.000 0.210 145 L C 2.455 179.208 176.870 -0.195 0.000 1.076 145 L CA 1.669 56.388 54.840 -0.202 0.000 0.749 145 L CB -0.913 40.882 42.059 -0.441 0.000 0.893 145 L HN 0.346 nan 8.230 nan 0.000 0.432 146 W N 0.596 121.925 121.300 0.048 0.000 2.381 146 W HA -0.146 4.514 4.660 0.000 0.000 0.321 146 W C 2.716 179.238 176.519 0.004 0.000 1.196 146 W CA 0.942 58.304 57.345 0.029 0.000 1.304 146 W CB -0.416 29.066 29.460 0.038 0.000 1.166 146 W HN 0.039 nan 8.180 nan 0.000 0.473 147 E N 0.153 120.529 120.200 0.294 0.000 2.097 147 E HA -0.255 4.095 4.350 0.000 0.000 0.196 147 E C 2.177 178.709 176.600 -0.115 0.000 1.000 147 E CA 1.491 57.966 56.400 0.125 0.000 0.804 147 E CB -0.364 29.562 29.700 0.378 0.000 0.740 147 E HN 0.209 nan 8.360 nan 0.000 0.454 148 A N 0.228 123.142 122.820 0.157 0.000 2.216 148 A HA 0.035 4.355 4.320 0.000 0.000 0.214 148 A C 2.005 179.621 177.584 0.053 0.000 1.160 148 A CA 1.246 53.417 52.037 0.223 0.000 0.725 148 A CB -0.190 18.927 19.000 0.195 0.000 0.784 148 A HN 0.317 nan 8.150 nan 0.000 0.472 149 A N -0.933 121.872 122.820 -0.025 0.000 2.147 149 A HA 0.143 4.463 4.320 0.000 0.000 0.211 149 A C 2.016 179.562 177.584 -0.063 0.000 1.160 149 A CA 0.667 52.688 52.037 -0.028 0.000 0.781 149 A CB -0.200 18.792 19.000 -0.013 0.000 0.842 149 A HN 0.409 nan 8.150 nan 0.000 0.475 150 R N -0.489 119.892 120.500 -0.198 0.000 2.317 150 R HA 0.028 4.368 4.340 0.000 0.000 0.208 150 R C 0.189 176.310 176.300 -0.299 0.000 0.914 150 R CA 0.200 56.161 56.100 -0.232 0.000 1.060 150 R CB -0.072 30.101 30.300 -0.211 0.000 1.015 150 R HN 0.579 nan 8.270 nan 0.000 0.498 151 H N -0.277 118.830 119.070 0.061 0.000 2.505 151 H HA 0.245 4.802 4.556 0.000 0.000 0.289 151 H C 0.135 175.484 175.328 0.036 0.000 1.052 151 H CA 0.181 56.256 56.048 0.046 0.000 1.156 151 H CB 0.284 30.073 29.762 0.045 0.000 1.507 151 H HN 0.087 nan 8.280 nan 0.000 0.548 152 L N 0.000 121.268 121.223 0.076 0.000 2.949 152 L HA 0.000 4.340 4.340 0.000 0.000 0.249 152 L CA 0.000 54.874 54.840 0.056 0.000 0.813 152 L CB 0.000 42.087 42.059 0.046 0.000 0.961 152 L HN 0.000 nan 8.230 nan 0.000 0.502