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 2gy9_1_D DATA FIRST_RESID 2 DATA SEQUENCE RYLGPKLKLS RREGTDLFLK SGVRAIDTKC KIEQAPGQHG ARKPRLSDYG DATA SEQUENCE VQLREKQKVR RIYGVLERQF RNYYKEAARL KGNTGENLLA LLEGRLDNVV DATA SEQUENCE YRMGFGATRA EARQLVSHKA IMVNGRVVNI ASYQVSPNDV VSIREKAKKQ DATA SEQUENCE SRVKAALELA EQREKPTWLE VDAGKMEGTF KRKPERSDLS ADINEHLIVE DATA SEQUENCE LYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.367 176.300 0.111 0.000 0.893 2 R CA 0.000 56.157 56.100 0.095 0.000 0.921 2 R CB 0.000 30.360 30.300 0.101 0.000 0.687 3 Y N 2.032 122.340 120.300 0.013 0.000 2.030 3 Y HA -0.124 4.426 4.550 -0.000 0.000 0.274 3 Y C 0.981 176.885 175.900 0.007 0.000 1.153 3 Y CA 2.217 60.322 58.100 0.007 0.000 1.115 3 Y CB -0.130 38.329 38.460 -0.002 0.000 0.969 3 Y HN 0.425 nan 8.280 nan 0.000 0.488 4 L N -0.109 121.049 121.223 -0.108 0.000 3.092 4 L HA 0.079 4.419 4.340 -0.000 0.000 0.617 4 L C -0.406 176.186 176.870 -0.463 0.000 1.006 4 L CA 1.098 55.820 54.840 -0.197 0.000 1.302 4 L CB -1.058 40.924 42.059 -0.128 0.000 1.573 4 L HN 0.977 nan 8.230 nan 0.000 0.771 5 G N 3.453 112.065 108.800 -0.313 0.000 2.323 5 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 5 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 5 G C -3.195 171.717 174.900 0.019 0.000 1.278 5 G CA -0.190 44.744 45.100 -0.276 0.000 0.860 5 G HN 0.630 nan 8.290 nan 0.000 0.504 6 P HA 0.196 nan 4.420 nan 0.000 0.264 6 P C 0.140 177.550 177.300 0.182 0.000 1.236 6 P CA 0.247 63.412 63.100 0.108 0.000 0.811 6 P CB 1.006 32.753 31.700 0.077 0.000 0.840 7 K N 2.002 122.477 120.400 0.125 0.000 2.186 7 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 7 K C 1.731 178.346 176.600 0.025 0.000 1.052 7 K CA 0.353 56.693 56.287 0.087 0.000 0.965 7 K CB -0.232 32.306 32.500 0.063 0.000 0.746 7 K HN 0.220 nan 8.250 nan 0.000 0.457 8 L N 2.572 123.806 121.223 0.017 0.000 2.447 8 L HA -0.164 4.176 4.340 -0.000 0.000 0.225 8 L C 1.906 178.769 176.870 -0.012 0.000 1.148 8 L CA 1.672 56.507 54.840 -0.008 0.000 0.808 8 L CB -0.320 41.734 42.059 -0.009 0.000 0.928 8 L HN 0.119 nan 8.230 nan 0.000 0.448 9 K N -1.778 118.625 120.400 0.005 0.000 2.211 9 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 9 K C 1.885 178.471 176.600 -0.024 0.000 1.052 9 K CA 0.811 57.097 56.287 -0.002 0.000 0.973 9 K CB -0.501 32.013 32.500 0.022 0.000 0.766 9 K HN 0.318 nan 8.250 nan 0.000 0.466 10 L N 1.805 123.004 121.223 -0.040 0.000 2.083 10 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 10 L C 2.327 179.158 176.870 -0.065 0.000 1.083 10 L CA 1.200 55.992 54.840 -0.081 0.000 0.752 10 L CB -0.583 41.398 42.059 -0.130 0.000 0.899 10 L HN 0.223 nan 8.230 nan 0.000 0.433 11 S N -0.282 115.385 115.700 -0.055 0.000 2.382 11 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 11 S C 2.059 176.630 174.600 -0.048 0.000 1.027 11 S CA 1.173 59.340 58.200 -0.056 0.000 0.991 11 S CB -0.199 62.959 63.200 -0.071 0.000 0.823 11 S HN 0.401 nan 8.310 nan 0.000 0.469 12 R N 0.686 121.161 120.500 -0.041 0.000 2.075 12 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 12 R C 2.562 178.844 176.300 -0.030 0.000 1.126 12 R CA 1.152 57.232 56.100 -0.033 0.000 0.963 12 R CB -0.236 30.049 30.300 -0.026 0.000 0.858 12 R HN 0.145 nan 8.270 nan 0.000 0.435 13 R N 1.535 122.014 120.500 -0.034 0.000 2.073 13 R HA -0.111 4.228 4.340 -0.000 0.000 0.234 13 R C 1.688 177.965 176.300 -0.039 0.000 1.134 13 R CA 1.576 57.655 56.100 -0.035 0.000 0.952 13 R CB -0.195 30.078 30.300 -0.045 0.000 0.850 13 R HN 0.093 nan 8.270 nan 0.000 0.433 14 E N -0.697 119.476 120.200 -0.046 0.000 2.409 14 E HA 0.028 4.378 4.350 -0.000 0.000 0.198 14 E C 1.392 177.975 176.600 -0.029 0.000 1.024 14 E CA 0.948 57.322 56.400 -0.042 0.000 0.861 14 E CB -0.094 29.580 29.700 -0.043 0.000 0.788 14 E HN 0.611 nan 8.360 nan 0.000 0.521 15 G N 1.195 109.979 108.800 -0.028 0.000 2.458 15 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.237 15 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.237 15 G C 0.848 175.736 174.900 -0.019 0.000 1.113 15 G CA 0.992 46.079 45.100 -0.021 0.000 0.655 15 G HN 0.481 nan 8.290 nan 0.000 0.513 16 T N -1.152 113.393 114.554 -0.015 0.000 2.899 16 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 16 T C -0.365 174.318 174.700 -0.028 0.000 1.004 16 T CA 0.349 62.445 62.100 -0.006 0.000 1.043 16 T CB 2.168 71.048 68.868 0.020 0.000 1.013 16 T HN 0.290 nan 8.240 nan 0.000 0.518 17 D N 1.398 121.770 120.400 -0.045 0.000 2.411 17 D HA 0.304 4.944 4.640 -0.000 0.000 0.225 17 D C -0.209 176.000 176.300 -0.151 0.000 1.156 17 D CA -0.463 53.458 54.000 -0.131 0.000 0.874 17 D CB -0.191 40.484 40.800 -0.209 0.000 1.034 17 D HN 0.480 nan 8.370 nan 0.000 0.502 18 L N 3.152 124.324 121.223 -0.086 0.000 2.371 18 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 18 L C 0.022 176.861 176.870 -0.052 0.000 1.124 18 L CA -0.782 54.073 54.840 0.026 0.000 0.816 18 L CB 0.571 42.641 42.059 0.020 0.000 1.129 18 L HN 0.360 nan 8.230 nan 0.000 0.448 19 F N 3.719 123.663 119.950 -0.011 0.000 2.462 19 F HA 0.159 4.686 4.527 -0.000 0.000 0.354 19 F C 0.828 176.602 175.800 -0.043 0.000 1.192 19 F CA -0.332 57.669 58.000 0.002 0.000 1.173 19 F CB 0.157 39.193 39.000 0.058 0.000 1.402 19 F HN 0.312 nan 8.300 nan 0.000 0.595 20 L N 1.318 122.574 121.223 0.055 0.000 2.286 20 L HA 0.170 4.510 4.340 -0.000 0.000 0.203 20 L C 1.523 178.407 176.870 0.023 0.000 1.068 20 L CA 1.085 55.931 54.840 0.010 0.000 0.811 20 L CB -0.447 41.610 42.059 -0.004 0.000 0.989 20 L HN 0.403 nan 8.230 nan 0.000 0.467 21 K N -0.681 119.742 120.400 0.038 0.000 2.387 21 K HA 0.151 4.471 4.320 -0.000 0.000 0.311 21 K C 1.052 177.684 176.600 0.053 0.000 1.263 21 K CA 0.691 57.007 56.287 0.048 0.000 0.836 21 K CB -0.366 32.149 32.500 0.025 0.000 3.405 21 K HN -0.029 nan 8.250 nan 0.000 1.155 22 S N 1.358 117.072 115.700 0.023 0.000 3.048 22 S HA 0.058 4.528 4.470 -0.000 0.000 0.254 22 S C 1.357 175.948 174.600 -0.015 0.000 1.084 22 S CA 0.508 58.718 58.200 0.015 0.000 1.195 22 S CB -0.960 62.243 63.200 0.005 0.000 0.870 22 S HN 0.547 nan 8.310 nan 0.000 0.483 23 G N 0.991 109.773 108.800 -0.031 0.000 2.470 23 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 23 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 23 G C 1.128 175.961 174.900 -0.112 0.000 1.121 23 G CA 0.812 45.818 45.100 -0.157 0.000 0.766 23 G HN 0.557 nan 8.290 nan 0.000 0.553 24 V N 0.394 120.313 119.914 0.008 0.000 2.346 24 V HA 0.062 4.182 4.120 -0.000 0.000 0.244 24 V C 1.752 177.851 176.094 0.008 0.000 1.037 24 V CA 0.732 63.056 62.300 0.040 0.000 1.029 24 V CB -0.403 31.467 31.823 0.078 0.000 0.663 24 V HN 0.170 nan 8.190 nan 0.000 0.454 25 R N 0.413 120.915 120.500 0.003 0.000 2.827 25 R HA 0.281 4.621 4.340 -0.000 0.000 0.269 25 R C 1.129 177.419 176.300 -0.017 0.000 1.048 25 R CA 0.614 56.712 56.100 -0.004 0.000 1.173 25 R CB -0.158 30.141 30.300 -0.002 0.000 1.070 25 R HN 0.306 nan 8.270 nan 0.000 0.498 26 A N 1.937 124.749 122.820 -0.014 0.000 2.252 26 A HA 0.045 4.365 4.320 -0.000 0.000 0.207 26 A C 1.463 179.034 177.584 -0.022 0.000 1.194 26 A CA 0.501 52.526 52.037 -0.018 0.000 0.809 26 A CB -0.705 18.288 19.000 -0.012 0.000 0.814 26 A HN 0.678 nan 8.150 nan 0.000 0.482 27 I N -0.668 119.890 120.570 -0.021 0.000 2.277 27 I HA -0.102 4.068 4.170 -0.000 0.000 0.243 27 I C 0.740 176.838 176.117 -0.030 0.000 1.094 27 I CA 0.225 61.512 61.300 -0.021 0.000 1.393 27 I CB -0.283 37.708 38.000 -0.015 0.000 1.078 27 I HN 0.256 nan 8.210 nan 0.000 0.417 28 D N 2.280 122.655 120.400 -0.042 0.000 3.941 28 D HA -0.153 4.487 4.640 -0.000 0.000 0.225 28 D C 1.132 177.400 176.300 -0.053 0.000 1.298 28 D CA 0.584 54.548 54.000 -0.059 0.000 0.835 28 D CB 0.700 41.442 40.800 -0.098 0.000 1.205 28 D HN 0.222 nan 8.370 nan 0.000 0.644 29 T N 3.580 118.110 114.554 -0.041 0.000 2.771 29 T HA -0.308 4.042 4.350 -0.000 0.000 0.262 29 T C 1.701 176.378 174.700 -0.039 0.000 1.027 29 T CA 1.917 63.996 62.100 -0.034 0.000 1.159 29 T CB -0.119 68.732 68.868 -0.028 0.000 0.844 29 T HN 0.351 nan 8.240 nan 0.000 0.478 30 K N 0.414 120.783 120.400 -0.052 0.000 2.442 30 K HA -0.009 4.311 4.320 -0.000 0.000 0.199 30 K C 1.864 178.436 176.600 -0.047 0.000 1.044 30 K CA 0.828 57.084 56.287 -0.053 0.000 0.941 30 K CB -0.724 31.732 32.500 -0.074 0.000 0.759 30 K HN 0.528 nan 8.250 nan 0.000 0.472 31 C N -0.508 118.765 119.300 -0.045 0.000 2.527 31 C HA 0.168 4.628 4.460 -0.000 0.000 0.280 31 C C 2.024 176.998 174.990 -0.026 0.000 1.353 31 C CA -0.064 58.932 59.018 -0.036 0.000 1.749 31 C CB -0.193 27.525 27.740 -0.037 0.000 2.088 31 C HN 0.453 nan 8.230 nan 0.000 0.508 32 K N 0.744 121.129 120.400 -0.025 0.000 2.017 32 K HA 0.195 4.515 4.320 -0.000 0.000 0.207 32 K C 0.643 177.232 176.600 -0.018 0.000 1.035 32 K CA 0.850 57.125 56.287 -0.020 0.000 0.947 32 K CB 0.111 32.600 32.500 -0.019 0.000 0.749 32 K HN 0.317 nan 8.250 nan 0.000 0.443 33 I N 2.033 122.591 120.570 -0.020 0.000 2.382 33 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 33 I C -0.610 175.494 176.117 -0.021 0.000 1.007 33 I CA -0.336 60.953 61.300 -0.018 0.000 1.142 33 I CB 1.179 39.169 38.000 -0.017 0.000 1.289 33 I HN 0.229 nan 8.210 nan 0.000 0.453 34 E N 7.223 127.412 120.200 -0.019 0.000 2.296 34 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 34 E C -0.471 176.119 176.600 -0.017 0.000 1.143 34 E CA -0.136 56.252 56.400 -0.020 0.000 1.145 34 E CB 0.076 29.765 29.700 -0.018 0.000 1.215 34 E HN 0.598 nan 8.360 nan 0.000 0.447 35 Q N -0.644 119.147 119.800 -0.015 0.000 2.413 35 Q HA 0.669 5.009 4.340 -0.000 0.000 0.276 35 Q C -0.635 175.358 176.000 -0.012 0.000 1.099 35 Q CA -1.095 54.701 55.803 -0.011 0.000 0.814 35 Q CB 1.468 30.202 28.738 -0.006 0.000 1.379 35 Q HN -0.003 nan 8.270 nan 0.000 0.436 36 A N 2.801 125.616 122.820 -0.009 0.000 2.536 36 A HA 0.314 4.634 4.320 -0.000 0.000 0.234 36 A C -1.956 175.624 177.584 -0.007 0.000 1.076 36 A CA -0.659 51.373 52.037 -0.008 0.000 0.769 36 A CB -0.652 18.346 19.000 -0.002 0.000 1.020 36 A HN 0.717 nan 8.150 nan 0.000 0.508 37 P HA 0.463 nan 4.420 nan 0.000 0.272 37 P C 0.371 177.663 177.300 -0.012 0.000 1.230 37 P CA 1.144 64.239 63.100 -0.009 0.000 0.788 37 P CB 0.811 32.510 31.700 -0.002 0.000 0.949 38 G N 1.079 109.858 108.800 -0.036 0.000 2.462 38 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.685 38 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.685 38 G C -0.031 174.775 174.900 -0.157 0.000 1.295 38 G CA -0.039 45.014 45.100 -0.077 0.000 0.941 38 G HN 0.543 nan 8.290 nan 0.000 0.554 39 Q N -0.678 118.913 119.800 -0.348 0.000 2.403 39 Q HA 0.225 4.565 4.340 -0.000 0.000 0.203 39 Q C 1.358 177.056 176.000 -0.504 0.000 0.932 39 Q CA 1.458 57.003 55.803 -0.430 0.000 0.945 39 Q CB -0.044 28.400 28.738 -0.490 0.000 1.045 39 Q HN 0.684 nan 8.270 nan 0.000 0.511 40 H N -2.723 116.347 119.070 -0.000 0.000 2.784 40 H HA 0.335 4.891 4.556 -0.000 0.000 0.273 40 H C 1.213 176.539 175.328 -0.003 0.000 1.112 40 H CA 0.511 56.559 56.048 -0.001 0.000 1.162 40 H CB 0.444 30.206 29.762 0.000 0.000 1.586 40 H HN 0.306 nan 8.280 nan 0.000 0.548 41 G N 0.608 109.434 108.800 0.043 0.000 2.625 41 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.214 41 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.214 41 G C 1.528 176.441 174.900 0.022 0.000 1.132 41 G CA 0.826 45.943 45.100 0.028 0.000 0.782 41 G HN 0.427 nan 8.290 nan 0.000 0.538 42 A N 1.172 124.008 122.820 0.026 0.000 1.881 42 A HA 0.274 4.594 4.320 -0.000 0.000 0.210 42 A C 1.723 179.324 177.584 0.028 0.000 1.239 42 A CA 0.375 52.424 52.037 0.020 0.000 0.629 42 A CB -0.290 18.717 19.000 0.013 0.000 0.906 42 A HN 0.477 nan 8.150 nan 0.000 0.460 43 R N 1.230 121.758 120.500 0.046 0.000 2.678 43 R HA 0.030 4.370 4.340 -0.000 0.000 0.264 43 R C -0.304 176.012 176.300 0.027 0.000 0.995 43 R CA 0.340 56.464 56.100 0.039 0.000 1.098 43 R CB -0.175 30.157 30.300 0.053 0.000 0.949 43 R HN 0.485 nan 8.270 nan 0.000 0.422 44 K N 2.466 122.876 120.400 0.017 0.000 2.402 44 K HA 0.199 4.519 4.320 -0.000 0.000 0.285 44 K C -2.188 174.417 176.600 0.008 0.000 1.054 44 K CA -1.241 55.052 56.287 0.010 0.000 1.001 44 K CB 0.290 32.794 32.500 0.007 0.000 0.946 44 K HN 0.391 nan 8.250 nan 0.000 0.473 45 P HA 0.211 nan 4.420 nan 0.000 0.277 45 P C -0.955 176.346 177.300 0.001 0.000 1.240 45 P CA -0.693 62.410 63.100 0.004 0.000 0.798 45 P CB 0.706 32.408 31.700 0.004 0.000 0.979 46 R N 2.193 122.693 120.500 -0.000 0.000 2.412 46 R HA 0.337 4.677 4.340 -0.000 0.000 0.304 46 R C -0.783 175.518 176.300 0.003 0.000 1.066 46 R CA -0.785 55.315 56.100 0.001 0.000 0.923 46 R CB 0.494 30.794 30.300 0.001 0.000 1.156 46 R HN 0.414 nan 8.270 nan 0.000 0.513 47 L N -0.063 121.160 121.223 0.001 0.000 2.357 47 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 47 L C 0.576 177.452 176.870 0.010 0.000 1.080 47 L CA -0.422 54.419 54.840 0.000 0.000 0.803 47 L CB 1.351 43.403 42.059 -0.011 0.000 1.174 47 L HN 0.472 nan 8.230 nan 0.000 0.443 48 S N -0.119 115.594 115.700 0.022 0.000 2.766 48 S HA 0.410 4.880 4.470 -0.000 0.000 0.307 48 S C 0.537 175.162 174.600 0.041 0.000 1.121 48 S CA -0.059 58.165 58.200 0.040 0.000 0.980 48 S CB 1.238 64.479 63.200 0.069 0.000 1.159 48 S HN 0.770 nan 8.310 nan 0.000 0.546 49 D N -0.430 120.004 120.400 0.056 0.000 2.123 49 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 49 D C 1.630 177.975 176.300 0.075 0.000 0.992 49 D CA 1.578 55.610 54.000 0.054 0.000 0.833 49 D CB -0.351 40.484 40.800 0.060 0.000 0.954 49 D HN 0.632 nan 8.370 nan 0.000 0.455 50 Y N 0.484 120.774 120.300 -0.018 0.000 2.224 50 Y HA -0.004 4.546 4.550 0.000 0.000 0.289 50 Y C 2.164 178.044 175.900 -0.033 0.000 1.146 50 Y CA 1.917 60.001 58.100 -0.027 0.000 1.182 50 Y CB -0.660 37.785 38.460 -0.024 0.000 0.983 50 Y HN 0.018 nan 8.280 nan 0.000 0.524 51 G N -0.500 108.244 108.800 -0.093 0.000 2.421 51 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 51 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 51 G C 1.832 176.626 174.900 -0.178 0.000 1.171 51 G CA 1.178 46.175 45.100 -0.171 0.000 0.775 51 G HN 0.411 nan 8.290 nan 0.000 0.543 52 V N 0.111 119.962 119.914 -0.105 0.000 2.407 52 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 52 V C 2.835 178.860 176.094 -0.115 0.000 1.055 52 V CA 2.796 65.046 62.300 -0.085 0.000 1.049 52 V CB -0.221 31.577 31.823 -0.041 0.000 0.662 52 V HN 0.402 nan 8.190 nan 0.000 0.455 53 Q N -0.319 119.393 119.800 -0.147 0.000 2.079 53 Q HA -0.081 4.258 4.340 -0.000 0.000 0.200 53 Q C 2.089 177.932 176.000 -0.262 0.000 0.974 53 Q CA 2.130 57.831 55.803 -0.170 0.000 0.840 53 Q CB -0.377 28.273 28.738 -0.146 0.000 0.898 53 Q HN 0.717 nan 8.270 nan 0.000 0.430 54 L N 0.079 121.062 121.223 -0.399 0.000 1.976 54 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 54 L C 1.917 178.640 176.870 -0.245 0.000 1.071 54 L CA 1.336 55.926 54.840 -0.417 0.000 0.746 54 L CB -0.061 41.623 42.059 -0.626 0.000 0.890 54 L HN 0.165 nan 8.230 nan 0.000 0.432 55 R N -0.019 120.360 120.500 -0.201 0.000 2.159 55 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 55 R C 1.955 178.196 176.300 -0.099 0.000 1.131 55 R CA 1.260 57.282 56.100 -0.130 0.000 0.982 55 R CB -0.878 29.361 30.300 -0.102 0.000 0.868 55 R HN 0.473 nan 8.270 nan 0.000 0.453 56 E N 1.757 121.898 120.200 -0.099 0.000 2.015 56 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 56 E C 1.820 178.398 176.600 -0.035 0.000 0.991 56 E CA 2.027 58.395 56.400 -0.054 0.000 0.802 56 E CB -0.097 29.575 29.700 -0.047 0.000 0.759 56 E HN 0.449 nan 8.360 nan 0.000 0.447 57 K N -0.069 120.294 120.400 -0.062 0.000 2.147 57 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 57 K C 2.238 178.809 176.600 -0.048 0.000 1.049 57 K CA 1.452 57.749 56.287 0.017 0.000 0.936 57 K CB -0.206 32.277 32.500 -0.029 0.000 0.722 57 K HN -0.001 nan 8.250 nan 0.000 0.446 58 Q N 2.171 121.912 119.800 -0.100 0.000 2.014 58 Q HA -0.218 4.122 4.340 -0.000 0.000 0.207 58 Q C 1.975 177.895 176.000 -0.134 0.000 0.993 58 Q CA 2.785 58.507 55.803 -0.134 0.000 0.850 58 Q CB -0.168 28.497 28.738 -0.123 0.000 0.916 58 Q HN 0.615 nan 8.270 nan 0.000 0.417 59 K N -1.042 119.310 120.400 -0.081 0.000 2.103 59 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 59 K C 1.858 178.448 176.600 -0.017 0.000 1.048 59 K CA 1.690 57.950 56.287 -0.046 0.000 0.930 59 K CB -0.575 31.917 32.500 -0.013 0.000 0.716 59 K HN 0.106 nan 8.250 nan 0.000 0.444 60 V N 1.793 121.705 119.914 -0.003 0.000 2.255 60 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 60 V C 2.791 178.850 176.094 -0.058 0.000 1.051 60 V CA 2.301 64.642 62.300 0.068 0.000 1.018 60 V CB -0.713 31.215 31.823 0.175 0.000 0.641 60 V HN 0.451 nan 8.190 nan 0.000 0.445 61 R N -0.207 120.024 120.500 -0.447 0.000 2.115 61 R HA -0.109 4.230 4.340 -0.000 0.000 0.230 61 R C 2.538 178.680 176.300 -0.264 0.000 1.111 61 R CA 1.246 56.893 56.100 -0.755 0.000 0.976 61 R CB -0.140 29.447 30.300 -1.188 0.000 0.870 61 R HN 0.451 nan 8.270 nan 0.000 0.445 62 R N 0.211 120.604 120.500 -0.178 0.000 2.096 62 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 62 R C 2.317 178.597 176.300 -0.033 0.000 1.127 62 R CA 1.670 57.703 56.100 -0.113 0.000 0.968 62 R CB -0.388 29.837 30.300 -0.125 0.000 0.861 62 R HN 0.282 nan 8.270 nan 0.000 0.440 63 I N -0.190 120.398 120.570 0.029 0.000 2.091 63 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 63 I C 1.651 177.742 176.117 -0.042 0.000 1.061 63 I CA 1.631 62.943 61.300 0.021 0.000 1.317 63 I CB -0.358 37.690 38.000 0.080 0.000 1.031 63 I HN 0.148 nan 8.210 nan 0.000 0.401 64 Y N 1.045 121.317 120.300 -0.046 0.000 2.583 64 Y HA 0.184 4.734 4.550 -0.000 0.000 0.293 64 Y C 1.722 177.600 175.900 -0.037 0.000 1.157 64 Y CA 0.248 58.331 58.100 -0.028 0.000 1.315 64 Y CB -0.894 37.574 38.460 0.013 0.000 1.021 64 Y HN 0.298 nan 8.280 nan 0.000 0.536 65 G N 1.414 110.260 108.800 0.076 0.000 2.386 65 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.295 65 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.295 65 G C -0.122 174.820 174.900 0.070 0.000 0.979 65 G CA 0.412 45.534 45.100 0.037 0.000 1.193 65 G HN 0.464 nan 8.290 nan 0.000 0.508 66 V N -1.326 118.620 119.914 0.053 0.000 2.919 66 V HA 0.840 4.960 4.120 -0.000 0.000 0.316 66 V C 0.791 176.926 176.094 0.067 0.000 1.077 66 V CA -1.999 60.359 62.300 0.097 0.000 0.977 66 V CB 1.878 33.804 31.823 0.172 0.000 1.039 66 V HN 0.243 nan 8.190 nan 0.000 0.441 67 L N 1.631 122.922 121.223 0.112 0.000 2.479 67 L HA 0.238 4.578 4.340 -0.000 0.000 0.270 67 L C 1.771 178.722 176.870 0.134 0.000 1.236 67 L CA 0.564 55.466 54.840 0.103 0.000 0.823 67 L CB -0.215 41.906 42.059 0.103 0.000 1.098 67 L HN 1.091 nan 8.230 nan 0.000 0.500 68 E N 0.762 121.035 120.200 0.122 0.000 2.285 68 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 68 E C 1.983 178.701 176.600 0.197 0.000 0.997 68 E CA 0.932 57.442 56.400 0.183 0.000 0.845 68 E CB 0.078 29.860 29.700 0.137 0.000 0.782 68 E HN 0.476 nan 8.360 nan 0.000 0.491 69 R N 0.451 121.027 120.500 0.126 0.000 2.070 69 R HA -0.185 4.155 4.340 -0.000 0.000 0.227 69 R C 2.477 178.806 176.300 0.048 0.000 1.147 69 R CA 1.929 58.071 56.100 0.070 0.000 0.924 69 R CB -0.481 29.843 30.300 0.040 0.000 0.827 69 R HN 0.396 nan 8.270 nan 0.000 0.431 70 Q N -0.554 119.277 119.800 0.052 0.000 2.112 70 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 70 Q C 2.008 178.076 176.000 0.115 0.000 0.987 70 Q CA 1.930 57.715 55.803 -0.031 0.000 0.858 70 Q CB -0.755 28.029 28.738 0.077 0.000 0.905 70 Q HN 0.393 nan 8.270 nan 0.000 0.420 71 F N 1.764 121.784 119.950 0.116 0.000 2.126 71 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 71 F C 2.491 178.328 175.800 0.063 0.000 1.096 71 F CA 1.888 59.978 58.000 0.150 0.000 1.255 71 F CB -0.193 38.868 39.000 0.103 0.000 0.997 71 F HN 0.035 nan 8.300 nan 0.000 0.479 72 R N 0.903 121.385 120.500 -0.029 0.000 2.073 72 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 72 R C 2.275 178.456 176.300 -0.198 0.000 1.120 72 R CA 1.683 57.632 56.100 -0.253 0.000 0.967 72 R CB -1.117 29.108 30.300 -0.126 0.000 0.862 72 R HN 0.327 nan 8.270 nan 0.000 0.436 73 N N -0.339 118.263 118.700 -0.162 0.000 2.069 73 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 73 N C 1.401 176.779 175.510 -0.219 0.000 1.031 73 N CA 1.624 54.544 53.050 -0.218 0.000 0.852 73 N CB -0.239 38.063 38.487 -0.309 0.000 1.018 73 N HN 0.267 nan 8.380 nan 0.000 0.423 74 Y N -0.053 120.175 120.300 -0.119 0.000 2.274 74 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 74 Y C 2.254 178.038 175.900 -0.192 0.000 1.145 74 Y CA 1.034 59.050 58.100 -0.139 0.000 1.203 74 Y CB -0.941 37.446 38.460 -0.122 0.000 0.984 74 Y HN 0.200 nan 8.280 nan 0.000 0.533 75 Y N 1.103 121.249 120.300 -0.258 0.000 2.145 75 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 75 Y C 2.117 177.865 175.900 -0.253 0.000 1.145 75 Y CA 1.674 59.559 58.100 -0.357 0.000 1.148 75 Y CB -0.336 37.726 38.460 -0.663 0.000 0.981 75 Y HN -0.023 nan 8.280 nan 0.000 0.507 76 K N 0.094 120.358 120.400 -0.227 0.000 2.063 76 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 76 K C 2.152 178.617 176.600 -0.224 0.000 1.048 76 K CA 1.853 58.001 56.287 -0.232 0.000 0.928 76 K CB -0.293 32.125 32.500 -0.136 0.000 0.713 76 K HN 0.474 nan 8.250 nan 0.000 0.442 77 E N 0.887 120.988 120.200 -0.164 0.000 2.017 77 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 77 E C 2.045 178.559 176.600 -0.144 0.000 0.997 77 E CA 1.221 57.550 56.400 -0.118 0.000 0.804 77 E CB -0.126 29.542 29.700 -0.052 0.000 0.757 77 E HN 0.313 nan 8.360 nan 0.000 0.448 78 A N 0.858 123.580 122.820 -0.164 0.000 2.032 78 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 78 A C 2.258 179.700 177.584 -0.237 0.000 1.165 78 A CA 1.882 53.812 52.037 -0.179 0.000 0.645 78 A CB -0.641 18.251 19.000 -0.181 0.000 0.807 78 A HN 0.427 nan 8.150 nan 0.000 0.453 79 A N -1.036 121.577 122.820 -0.346 0.000 2.067 79 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 79 A C 2.157 179.619 177.584 -0.204 0.000 1.156 79 A CA 1.208 53.038 52.037 -0.345 0.000 0.683 79 A CB -0.326 18.366 19.000 -0.512 0.000 0.808 79 A HN 0.546 nan 8.150 nan 0.000 0.455 80 R N -0.799 119.601 120.500 -0.167 0.000 2.066 80 R HA 0.097 4.437 4.340 -0.000 0.000 0.224 80 R C 0.303 176.549 176.300 -0.090 0.000 1.122 80 R CA 0.204 56.236 56.100 -0.113 0.000 0.974 80 R CB -0.206 30.036 30.300 -0.097 0.000 0.871 80 R HN 0.314 nan 8.270 nan 0.000 0.435 81 L N 2.817 123.987 121.223 -0.089 0.000 2.483 81 L HA -0.023 4.317 4.340 -0.000 0.000 0.277 81 L C 0.450 177.280 176.870 -0.067 0.000 1.248 81 L CA 0.502 55.301 54.840 -0.069 0.000 0.825 81 L CB 0.079 42.099 42.059 -0.064 0.000 1.096 81 L HN 0.235 nan 8.230 nan 0.000 0.512 82 K N 0.663 121.032 120.400 -0.051 0.000 2.132 82 K HA 0.584 4.904 4.320 -0.000 0.000 0.240 82 K C 0.281 176.852 176.600 -0.047 0.000 1.036 82 K CA 0.081 56.341 56.287 -0.045 0.000 0.888 82 K CB -0.236 32.244 32.500 -0.033 0.000 1.071 82 K HN 0.828 nan 8.250 nan 0.000 0.502 83 G N -0.093 108.683 108.800 -0.041 0.000 2.733 83 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 83 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 83 G C -1.209 173.663 174.900 -0.046 0.000 1.373 83 G CA -0.565 44.512 45.100 -0.038 0.000 0.838 83 G HN 0.845 nan 8.290 nan 0.000 0.588 84 N N 0.758 119.436 118.700 -0.037 0.000 2.359 84 N HA 0.261 5.001 4.740 -0.000 0.000 0.261 84 N C 1.791 177.268 175.510 -0.055 0.000 1.267 84 N CA 0.850 53.877 53.050 -0.038 0.000 0.864 84 N CB 0.696 39.171 38.487 -0.020 0.000 1.063 84 N HN 0.644 nan 8.380 nan 0.000 0.474 85 T N 1.416 115.925 114.554 -0.075 0.000 2.635 85 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 85 T C 1.970 176.629 174.700 -0.068 0.000 1.040 85 T CA 1.654 63.686 62.100 -0.113 0.000 1.156 85 T CB -0.681 68.088 68.868 -0.164 0.000 0.863 85 T HN 0.739 nan 8.240 nan 0.000 0.430 86 G N 1.376 110.163 108.800 -0.021 0.000 2.574 86 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 86 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 86 G C 1.438 176.337 174.900 -0.001 0.000 1.173 86 G CA 1.665 46.776 45.100 0.019 0.000 0.772 86 G HN 0.549 nan 8.290 nan 0.000 0.585 87 E N 1.369 121.559 120.200 -0.016 0.000 2.023 87 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 87 E C 2.290 178.860 176.600 -0.050 0.000 1.003 87 E CA 2.006 58.388 56.400 -0.030 0.000 0.809 87 E CB -0.906 28.776 29.700 -0.031 0.000 0.755 87 E HN 0.656 nan 8.360 nan 0.000 0.449 88 N N 0.036 118.700 118.700 -0.060 0.000 2.094 88 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 88 N C 1.972 177.431 175.510 -0.084 0.000 1.023 88 N CA 1.286 54.291 53.050 -0.074 0.000 0.857 88 N CB -0.287 38.149 38.487 -0.085 0.000 1.013 88 N HN 0.142 nan 8.380 nan 0.000 0.426 89 L N 0.603 121.779 121.223 -0.078 0.000 1.951 89 L HA -0.253 4.087 4.340 -0.000 0.000 0.222 89 L C 2.150 178.961 176.870 -0.098 0.000 1.078 89 L CA 1.309 56.104 54.840 -0.075 0.000 0.778 89 L CB -0.764 41.291 42.059 -0.006 0.000 0.893 89 L HN 0.156 nan 8.230 nan 0.000 0.436 90 L N -0.044 121.139 121.223 -0.067 0.000 2.129 90 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 90 L C 2.771 179.585 176.870 -0.094 0.000 1.087 90 L CA 1.959 56.757 54.840 -0.069 0.000 0.757 90 L CB -1.276 40.771 42.059 -0.019 0.000 0.896 90 L HN 0.260 nan 8.230 nan 0.000 0.434 91 A N -0.612 122.147 122.820 -0.101 0.000 1.883 91 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 91 A C 2.207 179.735 177.584 -0.093 0.000 1.186 91 A CA 1.877 53.856 52.037 -0.098 0.000 0.624 91 A CB -0.749 18.203 19.000 -0.081 0.000 0.822 91 A HN 0.296 nan 8.150 nan 0.000 0.444 92 L N -1.003 120.140 121.223 -0.134 0.000 2.005 92 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 92 L C 2.381 179.066 176.870 -0.309 0.000 1.072 92 L CA 1.364 56.080 54.840 -0.207 0.000 0.744 92 L CB -1.011 40.925 42.059 -0.205 0.000 0.895 92 L HN 0.269 nan 8.230 nan 0.000 0.433 93 L N -0.717 120.304 121.223 -0.336 0.000 2.079 93 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 93 L C 2.439 179.304 176.870 -0.008 0.000 1.081 93 L CA 1.427 56.044 54.840 -0.371 0.000 0.752 93 L CB -0.827 40.797 42.059 -0.725 0.000 0.896 93 L HN 0.273 nan 8.230 nan 0.000 0.433 94 E N -0.532 119.714 120.200 0.077 0.000 2.427 94 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 94 E C 2.160 178.844 176.600 0.139 0.000 1.028 94 E CA 0.808 57.337 56.400 0.216 0.000 0.864 94 E CB -0.246 29.489 29.700 0.058 0.000 0.813 94 E HN 0.356 nan 8.360 nan 0.000 0.514 95 G N -0.104 108.685 108.800 -0.019 0.000 2.623 95 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.214 95 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.214 95 G C 0.408 175.190 174.900 -0.197 0.000 1.138 95 G CA -0.361 44.635 45.100 -0.174 0.000 0.794 95 G HN 0.090 nan 8.290 nan 0.000 0.535 96 R N 0.074 120.518 120.500 -0.094 0.000 2.583 96 R HA 0.062 4.402 4.340 -0.000 0.000 0.274 96 R C 1.325 177.647 176.300 0.037 0.000 0.998 96 R CA -0.545 55.538 56.100 -0.028 0.000 1.081 96 R CB 0.717 31.039 30.300 0.037 0.000 0.940 96 R HN 0.163 nan 8.270 nan 0.000 0.413 97 L N 4.114 125.389 121.223 0.086 0.000 1.989 97 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 97 L C 1.983 178.949 176.870 0.159 0.000 1.071 97 L CA 2.243 57.173 54.840 0.150 0.000 0.749 97 L CB -0.631 41.577 42.059 0.249 0.000 0.890 97 L HN 0.822 nan 8.230 nan 0.000 0.431 98 D N -1.202 119.290 120.400 0.152 0.000 2.158 98 D HA -0.303 4.337 4.640 -0.000 0.000 0.197 98 D C 1.793 178.202 176.300 0.183 0.000 0.995 98 D CA 1.827 55.919 54.000 0.153 0.000 0.846 98 D CB -0.737 40.139 40.800 0.127 0.000 0.941 98 D HN 0.548 nan 8.370 nan 0.000 0.456 99 N N 0.616 119.427 118.700 0.185 0.000 2.106 99 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 99 N C 1.990 177.672 175.510 0.286 0.000 1.029 99 N CA 1.939 55.126 53.050 0.228 0.000 0.848 99 N CB -0.179 38.453 38.487 0.241 0.000 1.007 99 N HN 0.054 nan 8.380 nan 0.000 0.423 100 V N 0.217 120.282 119.914 0.251 0.000 2.252 100 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 100 V C 2.385 178.638 176.094 0.266 0.000 1.056 100 V CA 1.789 64.263 62.300 0.290 0.000 1.022 100 V CB -0.803 31.146 31.823 0.209 0.000 0.641 100 V HN 0.226 nan 8.190 nan 0.000 0.445 101 V N -0.631 119.454 119.914 0.286 0.000 2.317 101 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 101 V C 2.245 178.498 176.094 0.267 0.000 1.065 101 V CA 2.746 65.269 62.300 0.372 0.000 1.049 101 V CB -0.965 31.062 31.823 0.340 0.000 0.651 101 V HN 0.680 nan 8.190 nan 0.000 0.450 102 Y N 1.501 121.869 120.300 0.115 0.000 2.145 102 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 102 Y C 2.701 178.598 175.900 -0.006 0.000 1.145 102 Y CA 1.614 59.743 58.100 0.048 0.000 1.148 102 Y CB -0.331 38.148 38.460 0.032 0.000 0.981 102 Y HN 0.053 nan 8.280 nan 0.000 0.507 103 R N 0.083 120.504 120.500 -0.131 0.000 2.120 103 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 103 R C 2.158 178.278 176.300 -0.300 0.000 1.123 103 R CA 1.766 57.718 56.100 -0.248 0.000 0.975 103 R CB -0.790 29.545 30.300 0.058 0.000 0.866 103 R HN 0.512 nan 8.270 nan 0.000 0.446 104 M N -1.083 118.362 119.600 -0.258 0.000 2.492 104 M HA 0.078 4.558 4.480 -0.000 0.000 0.262 104 M C 1.219 177.131 176.300 -0.645 0.000 1.090 104 M CA 1.239 56.252 55.300 -0.477 0.000 1.110 104 M CB 0.170 32.407 32.600 -0.605 0.000 1.407 104 M HN 0.393 nan 8.290 nan 0.000 0.470 105 G N -0.521 107.998 108.800 -0.468 0.000 2.176 105 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.232 105 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.232 105 G C 0.529 175.316 174.900 -0.190 0.000 0.986 105 G CA -0.047 44.850 45.100 -0.338 0.000 0.643 105 G HN 0.365 nan 8.290 nan 0.000 0.522 106 F N 1.443 121.395 119.950 0.004 0.000 2.216 106 F HA 0.279 4.806 4.527 -0.000 0.000 0.300 106 F C 2.052 177.876 175.800 0.041 0.000 1.085 106 F CA 1.146 59.160 58.000 0.023 0.000 1.326 106 F CB -0.444 38.576 39.000 0.034 0.000 1.027 106 F HN 0.440 nan 8.300 nan 0.000 0.497 107 G N -1.705 107.235 108.800 0.233 0.000 2.495 107 G HA2 0.536 4.496 3.960 -0.000 0.000 0.318 107 G HA3 0.536 4.496 3.960 -0.000 0.000 0.318 107 G C 0.554 175.582 174.900 0.212 0.000 1.257 107 G CA -0.144 45.076 45.100 0.200 0.000 0.962 107 G HN 0.183 nan 8.290 nan 0.000 0.483 108 A N 1.093 124.012 122.820 0.165 0.000 1.933 108 A HA 0.289 4.609 4.320 -0.000 0.000 0.218 108 A C 1.486 179.247 177.584 0.295 0.000 1.175 108 A CA 2.198 54.339 52.037 0.174 0.000 0.628 108 A CB -0.312 18.753 19.000 0.108 0.000 0.814 108 A HN 0.990 nan 8.150 nan 0.000 0.444 109 T N -3.799 110.878 114.554 0.205 0.000 2.812 109 T HA 0.442 4.792 4.350 -0.000 0.000 0.294 109 T C 0.718 175.293 174.700 -0.208 0.000 1.159 109 T CA -0.551 61.520 62.100 -0.048 0.000 1.008 109 T CB 1.046 69.871 68.868 -0.072 0.000 1.289 109 T HN 0.241 nan 8.240 nan 0.000 0.514 110 R N 0.460 120.614 120.500 -0.577 0.000 2.096 110 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 110 R C 2.472 178.714 176.300 -0.096 0.000 1.127 110 R CA 1.461 57.369 56.100 -0.320 0.000 0.968 110 R CB -0.585 29.495 30.300 -0.366 0.000 0.861 110 R HN 0.637 nan 8.270 nan 0.000 0.440 111 A N 1.300 124.068 122.820 -0.087 0.000 1.877 111 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 111 A C 2.052 179.637 177.584 0.002 0.000 1.186 111 A CA 1.593 53.618 52.037 -0.019 0.000 0.620 111 A CB -0.450 18.544 19.000 -0.010 0.000 0.822 111 A HN 0.408 nan 8.150 nan 0.000 0.443 112 E N -0.279 119.922 120.200 0.003 0.000 2.150 112 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 112 E C 2.087 178.706 176.600 0.032 0.000 0.985 112 E CA 0.875 57.283 56.400 0.013 0.000 0.814 112 E CB -0.229 29.490 29.700 0.032 0.000 0.752 112 E HN 0.540 nan 8.360 nan 0.000 0.466 113 A N 1.620 124.480 122.820 0.068 0.000 1.902 113 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 113 A C 2.205 179.840 177.584 0.086 0.000 1.181 113 A CA 1.500 53.603 52.037 0.111 0.000 0.623 113 A CB -0.568 18.532 19.000 0.167 0.000 0.818 113 A HN 0.230 nan 8.150 nan 0.000 0.443 114 R N -0.409 120.132 120.500 0.069 0.000 2.105 114 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 114 R C 2.392 178.739 176.300 0.077 0.000 1.135 114 R CA 1.925 58.071 56.100 0.077 0.000 0.967 114 R CB -0.310 30.031 30.300 0.069 0.000 0.861 114 R HN 0.747 nan 8.270 nan 0.000 0.442 115 Q N 0.466 120.293 119.800 0.044 0.000 2.046 115 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 115 Q C 2.237 178.231 176.000 -0.009 0.000 0.975 115 Q CA 1.536 57.349 55.803 0.017 0.000 0.836 115 Q CB -0.071 28.605 28.738 -0.105 0.000 0.896 115 Q HN 0.436 nan 8.270 nan 0.000 0.428 116 L N 0.081 121.281 121.223 -0.037 0.000 2.042 116 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 116 L C 2.463 179.369 176.870 0.059 0.000 1.076 116 L CA 1.009 55.840 54.840 -0.015 0.000 0.749 116 L CB -0.607 41.459 42.059 0.012 0.000 0.893 116 L HN 0.160 nan 8.230 nan 0.000 0.432 117 V N -0.819 119.138 119.914 0.072 0.000 2.261 117 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 117 V C 2.559 178.703 176.094 0.083 0.000 1.047 117 V CA 2.130 64.470 62.300 0.068 0.000 1.015 117 V CB -0.572 31.298 31.823 0.078 0.000 0.642 117 V HN 0.378 nan 8.190 nan 0.000 0.446 118 S N -0.934 114.841 115.700 0.125 0.000 2.400 118 S HA -0.217 4.253 4.470 -0.000 0.000 0.232 118 S C 1.687 176.357 174.600 0.116 0.000 1.025 118 S CA 1.400 59.673 58.200 0.121 0.000 0.993 118 S CB -0.451 62.840 63.200 0.152 0.000 0.808 118 S HN 0.705 nan 8.310 nan 0.000 0.478 119 H N 1.173 120.244 119.070 0.002 0.000 2.556 119 H HA 0.224 4.780 4.556 -0.000 0.000 0.273 119 H C 1.191 176.510 175.328 -0.015 0.000 1.030 119 H CA 0.309 56.355 56.048 -0.004 0.000 1.156 119 H CB -0.079 29.683 29.762 0.000 0.000 1.326 119 H HN 0.102 nan 8.280 nan 0.000 0.609 120 K N -0.106 120.335 120.400 0.067 0.000 3.130 120 K HA -0.251 4.069 4.320 -0.000 0.000 0.282 120 K C 0.480 177.085 176.600 0.008 0.000 1.145 120 K CA 0.645 56.940 56.287 0.013 0.000 0.831 120 K CB -1.570 30.924 32.500 -0.009 0.000 1.226 120 K HN 0.455 nan 8.250 nan 0.000 0.478 121 A N 0.435 123.273 122.820 0.029 0.000 2.302 121 A HA 0.318 4.638 4.320 -0.000 0.000 0.219 121 A C 0.631 178.173 177.584 -0.071 0.000 1.243 121 A CA 0.058 52.090 52.037 -0.010 0.000 0.856 121 A CB 0.126 19.131 19.000 0.009 0.000 0.893 121 A HN 0.290 nan 8.150 nan 0.000 0.491 122 I N 0.446 120.975 120.570 -0.069 0.000 2.619 122 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 122 I C -0.330 175.732 176.117 -0.092 0.000 1.100 122 I CA -0.692 60.539 61.300 -0.113 0.000 1.043 122 I CB 2.173 40.126 38.000 -0.080 0.000 1.239 122 I HN 0.355 nan 8.210 nan 0.000 0.420 123 M N 4.756 124.295 119.600 -0.103 0.000 2.664 123 M HA 0.853 5.333 4.480 -0.000 0.000 0.314 123 M C -1.567 174.702 176.300 -0.051 0.000 1.200 123 M CA -0.895 54.358 55.300 -0.078 0.000 0.916 123 M CB 2.506 35.066 32.600 -0.066 0.000 1.717 123 M HN 0.210 nan 8.290 nan 0.000 0.470 124 V N 2.802 122.686 119.914 -0.050 0.000 2.447 124 V HA 0.321 4.441 4.120 -0.000 0.000 0.292 124 V C -0.387 175.715 176.094 0.014 0.000 1.021 124 V CA -0.669 61.632 62.300 0.000 0.000 0.850 124 V CB 1.069 32.884 31.823 -0.012 0.000 1.005 124 V HN 1.083 nan 8.190 nan 0.000 0.426 125 N N 4.205 122.928 118.700 0.039 0.000 2.735 125 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 125 N C 1.033 176.553 175.510 0.016 0.000 1.083 125 N CA 1.535 54.609 53.050 0.039 0.000 0.703 125 N CB -0.968 37.552 38.487 0.055 0.000 1.005 125 N HN 1.464 nan 8.380 nan 0.000 0.550 126 G N 0.330 109.132 108.800 0.003 0.000 4.391 126 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.210 126 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.210 126 G C -0.039 174.847 174.900 -0.024 0.000 1.547 126 G CA 0.266 45.362 45.100 -0.008 0.000 1.103 126 G HN 0.725 nan 8.290 nan 0.000 0.637 127 R N 1.169 121.653 120.500 -0.027 0.000 2.640 127 R HA 0.445 4.785 4.340 -0.000 0.000 0.270 127 R C 0.021 176.279 176.300 -0.071 0.000 1.024 127 R CA 0.011 56.084 56.100 -0.044 0.000 1.085 127 R CB 0.657 30.931 30.300 -0.045 0.000 0.963 127 R HN 0.374 nan 8.270 nan 0.000 0.426 128 V N 3.142 123.012 119.914 -0.073 0.000 2.607 128 V HA 0.244 4.364 4.120 -0.000 0.000 0.289 128 V C 0.183 176.201 176.094 -0.128 0.000 1.053 128 V CA -0.607 61.640 62.300 -0.088 0.000 0.996 128 V CB 1.540 33.325 31.823 -0.064 0.000 0.995 128 V HN 0.576 nan 8.190 nan 0.000 0.476 129 V N 4.504 124.323 119.914 -0.158 0.000 2.531 129 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 129 V C 0.211 176.233 176.094 -0.120 0.000 1.034 129 V CA -0.649 61.519 62.300 -0.220 0.000 0.865 129 V CB 1.908 33.449 31.823 -0.471 0.000 0.995 129 V HN 1.010 nan 8.190 nan 0.000 0.424 130 N N 4.325 122.978 118.700 -0.077 0.000 2.389 130 N HA 0.204 4.944 4.740 -0.000 0.000 0.260 130 N C -0.423 175.094 175.510 0.012 0.000 1.191 130 N CA -0.117 52.922 53.050 -0.019 0.000 0.885 130 N CB 1.494 39.974 38.487 -0.013 0.000 1.162 130 N HN 0.676 nan 8.380 nan 0.000 0.512 131 I N 0.609 121.188 120.570 0.015 0.000 2.382 131 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 131 I C 1.018 177.211 176.117 0.127 0.000 1.007 131 I CA -0.517 60.827 61.300 0.073 0.000 1.142 131 I CB 1.453 39.506 38.000 0.088 0.000 1.289 131 I HN 0.050 nan 8.210 nan 0.000 0.453 132 A N 4.286 127.179 122.820 0.121 0.000 2.076 132 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 132 A C 1.963 179.644 177.584 0.161 0.000 1.160 132 A CA 1.878 53.997 52.037 0.137 0.000 0.653 132 A CB -0.544 18.528 19.000 0.120 0.000 0.801 132 A HN 0.847 nan 8.150 nan 0.000 0.455 133 S N -2.014 113.792 115.700 0.176 0.000 2.631 133 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 133 S C 0.371 175.093 174.600 0.204 0.000 0.958 133 S CA -0.447 57.875 58.200 0.203 0.000 0.920 133 S CB -0.654 62.677 63.200 0.219 0.000 0.776 133 S HN 0.434 nan 8.310 nan 0.000 0.517 134 Y N 3.403 123.740 120.300 0.063 0.000 2.620 134 Y HA 0.172 4.722 4.550 -0.000 0.000 0.330 134 Y C 0.486 176.387 175.900 0.002 0.000 1.186 134 Y CA -0.482 57.638 58.100 0.034 0.000 1.467 134 Y CB 0.355 38.826 38.460 0.018 0.000 1.262 134 Y HN 0.318 nan 8.280 nan 0.000 0.550 135 Q N 5.755 125.194 119.800 -0.601 0.000 2.377 135 Q HA 0.414 4.754 4.340 -0.000 0.000 0.249 135 Q C -1.391 174.159 176.000 -0.750 0.000 1.005 135 Q CA -0.669 54.827 55.803 -0.512 0.000 0.912 135 Q CB 0.536 29.091 28.738 -0.305 0.000 1.223 135 Q HN 0.621 nan 8.270 nan 0.000 0.459 136 V N 3.863 123.443 119.914 -0.556 0.000 2.455 136 V HA 0.167 4.287 4.120 -0.000 0.000 0.273 136 V C 0.126 175.922 176.094 -0.496 0.000 1.045 136 V CA -0.097 61.894 62.300 -0.514 0.000 0.976 136 V CB 1.161 32.643 31.823 -0.568 0.000 0.993 136 V HN 0.772 nan 8.190 nan 0.000 0.475 137 S N 7.179 122.738 115.700 -0.235 0.000 2.713 137 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 137 S C -2.372 172.333 174.600 0.175 0.000 1.161 137 S CA -1.010 57.169 58.200 -0.036 0.000 0.999 137 S CB 1.488 64.680 63.200 -0.014 0.000 1.039 137 S HN 0.674 nan 8.310 nan 0.000 0.548 138 P HA 0.126 nan 4.420 nan 0.000 0.269 138 P C -0.235 177.188 177.300 0.205 0.000 1.215 138 P CA 0.137 63.433 63.100 0.326 0.000 0.780 138 P CB 0.236 32.056 31.700 0.199 0.000 0.898 139 N N -1.633 117.182 118.700 0.193 0.000 2.965 139 N HA -0.113 4.627 4.740 -0.000 0.000 0.232 139 N C -0.500 175.094 175.510 0.140 0.000 0.913 139 N CA 1.112 54.243 53.050 0.135 0.000 0.981 139 N CB -1.397 37.147 38.487 0.095 0.000 1.077 139 N HN 0.566 nan 8.380 nan 0.000 0.589 140 D N 1.206 121.713 120.400 0.178 0.000 2.308 140 D HA 0.281 4.921 4.640 -0.000 0.000 0.251 140 D C 0.759 177.161 176.300 0.169 0.000 1.127 140 D CA -0.144 53.949 54.000 0.154 0.000 0.876 140 D CB 1.758 42.643 40.800 0.141 0.000 1.176 140 D HN 0.083 nan 8.370 nan 0.000 0.446 141 V N 0.353 120.346 119.914 0.132 0.000 2.364 141 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 141 V C 0.006 176.175 176.094 0.126 0.000 1.036 141 V CA -0.734 61.643 62.300 0.128 0.000 0.880 141 V CB 1.279 33.157 31.823 0.093 0.000 0.991 141 V HN 0.164 nan 8.190 nan 0.000 0.460 142 V N 5.926 125.942 119.914 0.169 0.000 2.293 142 V HA 0.583 4.703 4.120 -0.000 0.000 0.275 142 V C 0.543 176.726 176.094 0.147 0.000 1.021 142 V CA 0.298 62.694 62.300 0.160 0.000 0.815 142 V CB 0.757 32.725 31.823 0.242 0.000 1.025 142 V HN 1.193 nan 8.190 nan 0.000 0.448 143 S N 5.215 120.908 115.700 -0.012 0.000 2.689 143 S HA 0.789 5.259 4.470 -0.000 0.000 0.306 143 S C -0.378 174.012 174.600 -0.350 0.000 1.104 143 S CA -0.916 57.207 58.200 -0.130 0.000 0.973 143 S CB 1.882 65.067 63.200 -0.025 0.000 1.121 143 S HN 0.362 nan 8.310 nan 0.000 0.523 144 I N 1.237 121.543 120.570 -0.440 0.000 2.764 144 I HA 0.313 4.483 4.170 -0.000 0.000 0.294 144 I C 0.764 176.773 176.117 -0.180 0.000 1.045 144 I CA -0.917 60.153 61.300 -0.383 0.000 1.340 144 I CB 0.461 38.260 38.000 -0.336 0.000 1.436 144 I HN 0.438 nan 8.210 nan 0.000 0.567 145 R N 2.989 123.407 120.500 -0.136 0.000 2.537 145 R HA 0.030 4.370 4.340 -0.000 0.000 0.280 145 R C 0.847 177.114 176.300 -0.055 0.000 1.058 145 R CA -0.107 55.946 56.100 -0.078 0.000 1.057 145 R CB 0.339 30.604 30.300 -0.058 0.000 0.973 145 R HN 0.537 nan 8.270 nan 0.000 0.438 146 E N 2.322 122.498 120.200 -0.040 0.000 2.130 146 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 146 E C 1.210 177.799 176.600 -0.019 0.000 0.998 146 E CA 1.710 58.095 56.400 -0.025 0.000 0.806 146 E CB 0.061 29.750 29.700 -0.018 0.000 0.738 146 E HN 0.370 nan 8.360 nan 0.000 0.459 147 K N -0.072 120.316 120.400 -0.019 0.000 2.228 147 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 147 K C 1.730 178.323 176.600 -0.010 0.000 1.051 147 K CA 1.064 57.343 56.287 -0.012 0.000 0.960 147 K CB -0.057 32.437 32.500 -0.010 0.000 0.743 147 K HN 0.144 nan 8.250 nan 0.000 0.458 148 A N 0.818 123.627 122.820 -0.019 0.000 2.178 148 A HA -0.006 4.314 4.320 -0.000 0.000 0.211 148 A C 1.267 178.840 177.584 -0.018 0.000 1.157 148 A CA 0.543 52.570 52.037 -0.017 0.000 0.780 148 A CB -0.094 18.888 19.000 -0.029 0.000 0.828 148 A HN -0.014 nan 8.150 nan 0.000 0.476 149 K N 0.354 120.742 120.400 -0.020 0.000 2.360 149 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 149 K C 1.142 177.743 176.600 0.001 0.000 1.046 149 K CA 1.148 57.429 56.287 -0.011 0.000 0.940 149 K CB -0.045 32.450 32.500 -0.009 0.000 0.748 149 K HN 0.329 nan 8.250 nan 0.000 0.465 150 K N 0.917 121.318 120.400 0.001 0.000 2.242 150 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 150 K C 0.486 177.091 176.600 0.008 0.000 1.050 150 K CA 0.221 56.511 56.287 0.006 0.000 0.981 150 K CB -0.071 32.432 32.500 0.004 0.000 0.795 150 K HN 0.341 nan 8.250 nan 0.000 0.477 151 Q N 1.093 120.898 119.800 0.008 0.000 2.308 151 Q HA -0.042 4.298 4.340 -0.000 0.000 0.313 151 Q C 0.647 176.655 176.000 0.013 0.000 1.075 151 Q CA 0.648 56.458 55.803 0.010 0.000 0.995 151 Q CB 0.705 29.448 28.738 0.009 0.000 1.107 151 Q HN 0.181 nan 8.270 nan 0.000 0.380 152 S N 3.421 119.129 115.700 0.013 0.000 2.387 152 S HA -0.344 4.126 4.470 -0.000 0.000 0.230 152 S C 1.806 176.417 174.600 0.019 0.000 1.035 152 S CA 1.262 59.471 58.200 0.015 0.000 1.014 152 S CB -0.376 62.832 63.200 0.013 0.000 0.836 152 S HN 0.828 nan 8.310 nan 0.000 0.466 153 R N 1.323 121.833 120.500 0.017 0.000 2.097 153 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 153 R C 2.461 178.782 176.300 0.034 0.000 1.135 153 R CA 2.310 58.422 56.100 0.020 0.000 0.934 153 R CB -0.855 29.450 30.300 0.009 0.000 0.846 153 R HN 0.533 nan 8.270 nan 0.000 0.431 154 V N -0.914 119.022 119.914 0.038 0.000 2.626 154 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 154 V C 2.117 178.249 176.094 0.064 0.000 1.067 154 V CA 1.924 64.262 62.300 0.065 0.000 1.081 154 V CB -0.558 31.296 31.823 0.052 0.000 0.686 154 V HN 0.207 nan 8.190 nan 0.000 0.468 155 K N 1.695 122.120 120.400 0.041 0.000 2.097 155 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 155 K C 2.065 178.685 176.600 0.033 0.000 1.050 155 K CA 1.843 58.151 56.287 0.035 0.000 0.938 155 K CB -0.781 31.734 32.500 0.024 0.000 0.718 155 K HN 0.581 nan 8.250 nan 0.000 0.442 156 A N -0.067 122.771 122.820 0.031 0.000 1.935 156 A HA 0.189 4.509 4.320 -0.000 0.000 0.214 156 A C 2.266 179.868 177.584 0.029 0.000 1.178 156 A CA 1.280 53.333 52.037 0.026 0.000 0.640 156 A CB -0.717 18.296 19.000 0.023 0.000 0.825 156 A HN 0.339 nan 8.150 nan 0.000 0.447 157 A N -0.041 122.804 122.820 0.042 0.000 1.858 157 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 157 A C 1.959 179.564 177.584 0.034 0.000 1.190 157 A CA 1.514 53.579 52.037 0.046 0.000 0.617 157 A CB -0.561 18.486 19.000 0.077 0.000 0.827 157 A HN 0.355 nan 8.150 nan 0.000 0.443 158 L N -0.059 121.201 121.223 0.062 0.000 2.191 158 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 158 L C 2.396 179.276 176.870 0.018 0.000 1.103 158 L CA 2.083 56.953 54.840 0.051 0.000 0.769 158 L CB -1.331 40.792 42.059 0.107 0.000 0.908 158 L HN 0.697 nan 8.230 nan 0.000 0.438 159 E N 0.375 120.587 120.200 0.019 0.000 2.072 159 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 159 E C 2.312 178.910 176.600 -0.005 0.000 0.985 159 E CA 0.783 57.188 56.400 0.008 0.000 0.801 159 E CB 0.064 29.771 29.700 0.011 0.000 0.750 159 E HN 0.458 nan 8.360 nan 0.000 0.452 160 L N 0.324 121.543 121.223 -0.006 0.000 2.291 160 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 160 L C 2.531 179.379 176.870 -0.036 0.000 1.120 160 L CA 0.540 55.370 54.840 -0.016 0.000 0.799 160 L CB -0.316 41.738 42.059 -0.009 0.000 0.925 160 L HN 0.197 nan 8.230 nan 0.000 0.446 161 A N -0.205 122.588 122.820 -0.046 0.000 1.972 161 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 161 A C 1.013 178.554 177.584 -0.072 0.000 1.169 161 A CA 0.537 52.526 52.037 -0.080 0.000 0.635 161 A CB -0.375 18.565 19.000 -0.100 0.000 0.810 161 A HN 0.399 nan 8.150 nan 0.000 0.446 162 E N -0.436 119.736 120.200 -0.047 0.000 2.502 162 E HA 0.080 4.430 4.350 -0.000 0.000 0.261 162 E C 0.231 176.803 176.600 -0.046 0.000 0.974 162 E CA 0.395 56.770 56.400 -0.041 0.000 0.936 162 E CB 0.076 29.761 29.700 -0.025 0.000 0.926 162 E HN 0.484 nan 8.360 nan 0.000 0.459 163 Q N -0.032 119.739 119.800 -0.048 0.000 2.261 163 Q HA -0.285 4.055 4.340 -0.000 0.000 0.155 163 Q C -0.268 175.695 176.000 -0.062 0.000 0.598 163 Q CA 1.379 57.153 55.803 -0.048 0.000 1.376 163 Q CB -0.831 27.885 28.738 -0.037 0.000 1.356 163 Q HN 0.513 nan 8.270 nan 0.000 0.947 164 R N 1.955 122.410 120.500 -0.075 0.000 2.347 164 R HA 0.229 4.569 4.340 -0.000 0.000 0.304 164 R C 0.228 176.457 176.300 -0.119 0.000 1.072 164 R CA -0.066 55.977 56.100 -0.094 0.000 0.980 164 R CB 0.670 30.907 30.300 -0.105 0.000 0.986 164 R HN 0.179 nan 8.270 nan 0.000 0.448 165 E N 2.430 122.557 120.200 -0.123 0.000 2.392 165 E HA 0.051 4.401 4.350 -0.000 0.000 0.259 165 E C -0.737 175.744 176.600 -0.199 0.000 1.108 165 E CA -0.188 56.125 56.400 -0.144 0.000 0.916 165 E CB 0.715 30.338 29.700 -0.128 0.000 0.989 165 E HN 0.196 nan 8.360 nan 0.000 0.432 166 K N 2.223 122.484 120.400 -0.233 0.000 2.340 166 K HA 0.433 4.753 4.320 -0.000 0.000 0.244 166 K C -2.408 173.943 176.600 -0.416 0.000 0.973 166 K CA -1.830 54.262 56.287 -0.324 0.000 0.828 166 K CB 1.121 33.436 32.500 -0.308 0.000 1.226 166 K HN 0.380 nan 8.250 nan 0.000 0.437 167 P HA -0.052 nan 4.420 nan 0.000 0.269 167 P C 0.375 177.217 177.300 -0.763 0.000 1.215 167 P CA -0.077 62.444 63.100 -0.965 0.000 0.780 167 P CB 0.700 31.122 31.700 -2.130 0.000 0.898 168 T N -1.514 112.768 114.554 -0.454 0.000 2.778 168 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 168 T C 1.291 175.896 174.700 -0.159 0.000 1.050 168 T CA 1.254 63.235 62.100 -0.198 0.000 1.137 168 T CB -1.207 67.648 68.868 -0.022 0.000 0.860 168 T HN 0.691 nan 8.240 nan 0.000 0.468 169 W N 1.452 122.652 121.300 -0.167 0.000 3.292 169 W HA 0.662 5.322 4.660 0.000 0.000 0.263 169 W C -0.013 176.305 176.519 -0.335 0.000 1.318 169 W CA -1.008 56.175 57.345 -0.270 0.000 1.663 169 W CB -0.418 28.841 29.460 -0.336 0.000 1.114 169 W HN 0.154 nan 8.180 nan 0.000 0.706 170 L N 0.781 121.671 121.223 -0.554 0.000 2.277 170 L HA 0.640 4.980 4.340 -0.000 0.000 0.254 170 L C -1.052 175.661 176.870 -0.261 0.000 1.044 170 L CA -1.425 53.181 54.840 -0.391 0.000 0.842 170 L CB 2.218 43.979 42.059 -0.497 0.000 1.422 170 L HN -0.229 nan 8.230 nan 0.000 0.422 171 E N 0.719 120.821 120.200 -0.164 0.000 2.683 171 E HA 0.400 4.750 4.350 -0.000 0.000 0.339 171 E C -1.636 174.917 176.600 -0.078 0.000 0.921 171 E CA -0.387 55.940 56.400 -0.122 0.000 0.786 171 E CB 1.616 31.268 29.700 -0.080 0.000 1.363 171 E HN 0.408 nan 8.360 nan 0.000 0.401 172 V N 0.532 120.383 119.914 -0.104 0.000 2.994 172 V HA 0.785 4.905 4.120 -0.000 0.000 0.318 172 V C -0.508 175.558 176.094 -0.046 0.000 1.085 172 V CA -0.604 61.650 62.300 -0.077 0.000 0.998 172 V CB 2.103 33.821 31.823 -0.174 0.000 1.063 172 V HN 0.687 nan 8.190 nan 0.000 0.447 173 D N 1.522 121.921 120.400 -0.001 0.000 2.412 173 D HA 0.499 5.139 4.640 -0.000 0.000 0.276 173 D C 1.036 177.352 176.300 0.026 0.000 1.196 173 D CA 0.232 54.238 54.000 0.009 0.000 0.905 173 D CB 1.491 42.306 40.800 0.026 0.000 1.081 173 D HN 0.892 nan 8.370 nan 0.000 0.502 174 A N 2.689 125.509 122.820 0.000 0.000 1.954 174 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 174 A C 2.019 179.625 177.584 0.036 0.000 1.199 174 A CA 2.421 54.467 52.037 0.014 0.000 0.657 174 A CB -0.874 18.119 19.000 -0.012 0.000 0.823 174 A HN 0.576 nan 8.150 nan 0.000 0.463 175 G N -0.698 108.116 108.800 0.024 0.000 2.480 175 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 175 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 175 G C 1.458 176.380 174.900 0.036 0.000 1.200 175 G CA 1.063 46.178 45.100 0.025 0.000 0.782 175 G HN 0.457 nan 8.290 nan 0.000 0.554 176 K N 0.037 120.462 120.400 0.042 0.000 2.486 176 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 176 K C 1.200 177.845 176.600 0.075 0.000 1.033 176 K CA 0.031 56.347 56.287 0.047 0.000 1.004 176 K CB -0.215 32.311 32.500 0.043 0.000 0.798 176 K HN 0.504 nan 8.250 nan 0.000 0.495 177 M N 0.621 120.288 119.600 0.112 0.000 2.576 177 M HA -0.263 4.217 4.480 -0.000 0.000 0.200 177 M C -0.537 175.937 176.300 0.290 0.000 0.487 177 M CA 1.087 56.517 55.300 0.216 0.000 0.553 177 M CB -1.710 30.977 32.600 0.145 0.000 2.042 177 M HN 0.134 nan 8.290 nan 0.000 0.758 178 E N -0.479 119.859 120.200 0.229 0.000 2.284 178 E HA 0.837 5.187 4.350 -0.000 0.000 0.255 178 E C 0.560 177.342 176.600 0.303 0.000 1.052 178 E CA -0.476 56.065 56.400 0.236 0.000 0.904 178 E CB 1.743 31.515 29.700 0.120 0.000 1.217 178 E HN 0.322 nan 8.360 nan 0.000 0.438 179 G N -0.146 108.811 108.800 0.261 0.000 2.720 179 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 179 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 179 G C -1.307 173.697 174.900 0.173 0.000 1.437 179 G CA -0.623 44.599 45.100 0.203 0.000 0.886 179 G HN 0.430 nan 8.290 nan 0.000 0.509 180 T N -1.738 112.897 114.554 0.136 0.000 2.886 180 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 180 T C -1.330 173.490 174.700 0.201 0.000 1.012 180 T CA -0.662 61.531 62.100 0.156 0.000 0.982 180 T CB 1.846 70.770 68.868 0.093 0.000 1.018 180 T HN 0.462 nan 8.240 nan 0.000 0.451 181 F N 4.155 124.164 119.950 0.097 0.000 2.451 181 F HA 0.383 4.910 4.527 -0.000 0.000 0.356 181 F C 1.511 177.381 175.800 0.117 0.000 1.178 181 F CA -1.110 56.969 58.000 0.132 0.000 1.210 181 F CB 0.486 39.571 39.000 0.140 0.000 1.504 181 F HN 0.552 nan 8.300 nan 0.000 0.598 182 K N 3.679 124.034 120.400 -0.076 0.000 1.988 182 K HA -0.155 4.165 4.320 -0.000 0.000 0.221 182 K C 0.704 177.273 176.600 -0.052 0.000 1.053 182 K CA 1.635 57.892 56.287 -0.050 0.000 0.959 182 K CB -0.148 32.311 32.500 -0.068 0.000 0.728 182 K HN 0.672 nan 8.250 nan 0.000 0.447 183 R N -0.705 119.692 120.500 -0.171 0.000 2.781 183 R HA 0.376 4.716 4.340 -0.000 0.000 0.268 183 R C -1.067 175.105 176.300 -0.213 0.000 1.047 183 R CA -0.940 55.104 56.100 -0.093 0.000 0.925 183 R CB 0.904 31.189 30.300 -0.025 0.000 1.246 183 R HN -0.273 nan 8.270 nan 0.000 0.456 184 K N 2.259 122.628 120.400 -0.053 0.000 2.349 184 K HA 0.217 4.537 4.320 -0.000 0.000 0.288 184 K C -2.037 174.436 176.600 -0.211 0.000 1.058 184 K CA -1.497 54.750 56.287 -0.067 0.000 0.953 184 K CB 0.745 33.248 32.500 0.004 0.000 0.997 184 K HN 0.395 nan 8.250 nan 0.000 0.477 185 P HA -0.052 nan 4.420 nan 0.000 0.271 185 P C -0.661 176.430 177.300 -0.347 0.000 1.220 185 P CA -0.013 62.704 63.100 -0.639 0.000 0.768 185 P CB 0.668 31.328 31.700 -1.733 0.000 0.848 186 E N 2.649 122.735 120.200 -0.190 0.000 2.322 186 E HA 0.211 4.561 4.350 -0.000 0.000 0.257 186 E C 0.966 177.509 176.600 -0.096 0.000 1.155 186 E CA -0.896 55.441 56.400 -0.106 0.000 0.936 186 E CB 0.623 30.297 29.700 -0.043 0.000 1.130 186 E HN 0.066 nan 8.360 nan 0.000 0.465 187 R N 0.862 121.333 120.500 -0.048 0.000 2.152 187 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 187 R C 1.680 177.983 176.300 0.005 0.000 1.117 187 R CA 1.902 57.990 56.100 -0.019 0.000 0.981 187 R CB -0.705 29.596 30.300 0.003 0.000 0.870 187 R HN 0.583 nan 8.270 nan 0.000 0.451 188 S N 0.670 116.376 115.700 0.010 0.000 2.383 188 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 188 S C 1.111 175.747 174.600 0.058 0.000 1.026 188 S CA 1.260 59.478 58.200 0.031 0.000 0.981 188 S CB -0.179 63.038 63.200 0.028 0.000 0.818 188 S HN 0.430 nan 8.310 nan 0.000 0.472 189 D N 1.190 121.633 120.400 0.072 0.000 2.117 189 D HA 0.028 4.668 4.640 -0.000 0.000 0.198 189 D C 0.556 176.992 176.300 0.227 0.000 0.982 189 D CA 0.607 54.724 54.000 0.194 0.000 0.828 189 D CB -0.136 40.842 40.800 0.295 0.000 0.967 189 D HN 0.321 nan 8.370 nan 0.000 0.464 190 L N 1.328 122.599 121.223 0.079 0.000 2.349 190 L HA 0.109 4.449 4.340 -0.000 0.000 0.275 190 L C 0.710 177.631 176.870 0.084 0.000 1.115 190 L CA -0.222 54.670 54.840 0.087 0.000 0.820 190 L CB 1.195 43.253 42.059 -0.002 0.000 1.135 190 L HN -0.106 nan 8.230 nan 0.000 0.445 191 S N 1.387 117.140 115.700 0.088 0.000 2.383 191 S HA 0.555 5.025 4.470 -0.000 0.000 0.227 191 S C 0.013 174.654 174.600 0.068 0.000 1.261 191 S CA -0.759 57.480 58.200 0.066 0.000 1.262 191 S CB 0.695 63.926 63.200 0.052 0.000 0.992 191 S HN 0.611 nan 8.310 nan 0.000 0.491 192 A N 1.927 124.796 122.820 0.082 0.000 2.340 192 A HA 0.462 4.782 4.320 -0.000 0.000 0.268 192 A C 0.836 178.477 177.584 0.095 0.000 1.100 192 A CA -0.572 51.525 52.037 0.099 0.000 0.803 192 A CB 0.272 19.351 19.000 0.131 0.000 1.043 192 A HN 0.673 nan 8.150 nan 0.000 0.488 193 D N 1.735 122.197 120.400 0.102 0.000 2.841 193 D HA 0.089 4.729 4.640 -0.000 0.000 0.244 193 D C -0.158 176.188 176.300 0.077 0.000 1.228 193 D CA 0.339 54.390 54.000 0.085 0.000 0.872 193 D CB -0.403 40.449 40.800 0.086 0.000 1.082 193 D HN 0.404 nan 8.370 nan 0.000 0.457 194 I N 0.143 120.764 120.570 0.085 0.000 2.562 194 I HA 0.183 4.353 4.170 -0.000 0.000 0.301 194 I C 0.311 176.474 176.117 0.078 0.000 1.003 194 I CA -0.966 60.385 61.300 0.086 0.000 1.127 194 I CB 1.903 39.973 38.000 0.116 0.000 1.304 194 I HN -0.105 nan 8.210 nan 0.000 0.446 195 N N 3.898 122.642 118.700 0.074 0.000 2.898 195 N HA 0.124 4.863 4.740 -0.000 0.000 0.245 195 N C 0.444 176.018 175.510 0.107 0.000 1.185 195 N CA -0.192 52.906 53.050 0.080 0.000 0.879 195 N CB 0.823 39.347 38.487 0.061 0.000 1.157 195 N HN 0.498 nan 8.380 nan 0.000 0.503 196 E N 0.163 120.429 120.200 0.111 0.000 2.208 196 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 196 E C 1.349 178.027 176.600 0.130 0.000 1.014 196 E CA 1.256 57.726 56.400 0.117 0.000 0.819 196 E CB -0.234 29.525 29.700 0.098 0.000 0.735 196 E HN 0.557 nan 8.360 nan 0.000 0.469 197 H N -0.149 118.952 119.070 0.051 0.000 2.491 197 H HA 0.018 4.574 4.556 -0.000 0.000 0.290 197 H C 1.676 177.026 175.328 0.036 0.000 1.050 197 H CA 1.003 57.078 56.048 0.046 0.000 1.309 197 H CB 0.077 29.859 29.762 0.033 0.000 1.392 197 H HN 0.206 nan 8.280 nan 0.000 0.554 198 L N -0.285 121.055 121.223 0.194 0.000 2.202 198 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 198 L C 2.699 179.576 176.870 0.012 0.000 1.083 198 L CA 0.463 55.368 54.840 0.109 0.000 0.790 198 L CB -0.085 42.008 42.059 0.058 0.000 0.942 198 L HN 0.161 nan 8.230 nan 0.000 0.452 199 I N 0.489 121.065 120.570 0.010 0.000 2.493 199 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 199 I C 2.301 178.365 176.117 -0.089 0.000 1.160 199 I CA 1.002 62.258 61.300 -0.073 0.000 1.445 199 I CB 0.292 38.318 38.000 0.042 0.000 1.086 199 I HN 0.144 nan 8.210 nan 0.000 0.433 200 V N -1.962 117.991 119.914 0.065 0.000 2.667 200 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 200 V C 2.012 178.166 176.094 0.100 0.000 1.065 200 V CA 1.397 63.814 62.300 0.195 0.000 1.083 200 V CB -0.874 31.037 31.823 0.146 0.000 0.692 200 V HN 0.418 nan 8.190 nan 0.000 0.468 201 E N 0.525 120.732 120.200 0.011 0.000 2.076 201 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 201 E C 2.073 178.668 176.600 -0.009 0.000 0.979 201 E CA 1.215 57.625 56.400 0.018 0.000 0.807 201 E CB -0.230 29.497 29.700 0.045 0.000 0.761 201 E HN 0.510 nan 8.360 nan 0.000 0.454 202 L N 0.421 121.574 121.223 -0.116 0.000 2.042 202 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 202 L C 1.801 178.559 176.870 -0.186 0.000 1.076 202 L CA 1.777 56.498 54.840 -0.199 0.000 0.749 202 L CB -0.444 41.363 42.059 -0.420 0.000 0.893 202 L HN 0.116 nan 8.230 nan 0.000 0.432 203 Y N -1.309 118.937 120.300 -0.090 0.000 2.561 203 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 203 Y C 2.823 178.740 175.900 0.028 0.000 1.141 203 Y CA 0.858 58.906 58.100 -0.087 0.000 1.303 203 Y CB -0.888 37.380 38.460 -0.321 0.000 1.015 203 Y HN 0.289 nan 8.280 nan 0.000 0.547 204 S N -0.418 115.380 115.700 0.164 0.000 2.344 204 S HA -0.114 4.356 4.470 -0.000 0.000 0.217 204 S C 0.965 175.623 174.600 0.096 0.000 1.033 204 S CA 1.004 59.279 58.200 0.126 0.000 1.017 204 S CB -0.170 63.081 63.200 0.085 0.000 0.941 204 S HN 0.283 nan 8.310 nan 0.000 0.430 205 K N 0.000 120.445 120.400 0.076 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.321 56.287 0.056 0.000 0.838 205 K CB 0.000 32.538 32.500 0.063 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543