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 2f4l_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXKVVPAQRC VYSFSANXAP VEEVYPGEQV VFETLDALGG SXXXXXXSKV DATA SEQUENCE NPATGPVFVN GVKPGDTLKV RIKRIELPRR GXIVTGKGFG VLGDEVEGFH DATA SEQUENCE TKELEIEKWA VLFDGVRIPI HPXVGVIGVA PQEGEYPTGT AHRHGGNXDT DATA SEQUENCE KEITENVTVH LPVFQEGALL ALGDVHATXG DGEVCVSACE VPAKVVVEID DATA SEQUENCE VSKEEIKWPV VETNDAYYII VSLPDIEEAL KEVTRETVWF IQRRKTIPFT DATA SEQUENCE DAYXLASLSV DVGISQLVNP AKTAKARIPK YIFT 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.002 0.000 0.993 0 H CA 0.000 56.052 56.048 0.007 0.000 1.023 0 H CB 0.000 29.766 29.762 0.007 0.000 1.292 3 V N 2.980 122.841 119.914 -0.088 0.000 2.483 3 V HA 0.383 4.503 4.120 0.000 0.000 0.297 3 V C -0.532 175.477 176.094 -0.141 0.000 1.027 3 V CA -0.923 61.314 62.300 -0.106 0.000 0.855 3 V CB 1.868 33.657 31.823 -0.057 0.000 0.995 3 V HN 0.472 nan 8.190 nan 0.000 0.424 4 V N 7.919 127.697 119.914 -0.227 0.000 2.333 4 V HA 0.363 4.483 4.120 0.000 0.000 0.274 4 V C -1.915 174.107 176.094 -0.121 0.000 1.028 4 V CA -1.575 60.594 62.300 -0.218 0.000 0.851 4 V CB 1.447 33.032 31.823 -0.396 0.000 1.000 4 V HN 0.710 nan 8.190 nan 0.000 0.456 5 P HA 0.222 nan 4.420 nan 0.000 0.274 5 P C 0.581 177.872 177.300 -0.015 0.000 1.246 5 P CA -0.304 62.778 63.100 -0.030 0.000 0.795 5 P CB 1.433 33.117 31.700 -0.026 0.000 1.006 6 A N 1.617 124.439 122.820 0.004 0.000 1.969 6 A HA -0.225 4.095 4.320 0.000 0.000 0.218 6 A C 2.079 179.662 177.584 -0.002 0.000 1.169 6 A CA 1.597 53.642 52.037 0.013 0.000 0.635 6 A CB -1.238 17.777 19.000 0.025 0.000 0.810 6 A HN 0.535 nan 8.150 nan 0.000 0.445 7 Q N 0.132 119.930 119.800 -0.003 0.000 2.217 7 Q HA -0.137 4.203 4.340 0.000 0.000 0.209 7 Q C 0.526 176.510 176.000 -0.026 0.000 0.988 7 Q CA 1.242 57.041 55.803 -0.006 0.000 0.878 7 Q CB -0.291 28.445 28.738 -0.004 0.000 0.909 7 Q HN 0.612 nan 8.270 nan 0.000 0.424 8 R N 0.596 121.076 120.500 -0.034 0.000 2.230 8 R HA 0.423 4.763 4.340 0.000 0.000 0.337 8 R C -0.912 175.349 176.300 -0.065 0.000 1.063 8 R CA -0.190 55.881 56.100 -0.048 0.000 0.935 8 R CB 0.356 30.630 30.300 -0.044 0.000 1.121 8 R HN 0.310 nan 8.270 nan 0.000 0.486 9 C N -0.733 118.497 119.300 -0.118 0.000 3.306 9 C HA 0.775 5.235 4.460 0.000 0.000 0.335 9 C C -0.538 174.252 174.990 -0.332 0.000 1.382 9 C CA -1.060 57.840 59.018 -0.197 0.000 1.254 9 C CB 0.848 28.453 27.740 -0.225 0.000 1.555 9 C HN 0.572 nan 8.230 nan 0.000 0.463 10 V N -1.571 118.087 119.914 -0.425 0.000 3.040 10 V HA 0.721 4.841 4.120 0.000 0.000 0.312 10 V C -0.853 174.859 176.094 -0.637 0.000 1.115 10 V CA -0.637 61.376 62.300 -0.477 0.000 0.998 10 V CB 1.748 33.377 31.823 -0.323 0.000 1.042 10 V HN 0.981 nan 8.190 nan 0.000 0.433 11 Y N 0.220 120.461 120.300 -0.098 0.000 2.612 11 Y HA 0.647 5.197 4.550 0.000 0.000 0.250 11 Y C 0.922 176.789 175.900 -0.056 0.000 1.175 11 Y CA -0.294 57.769 58.100 -0.062 0.000 1.205 11 Y CB 0.812 39.262 38.460 -0.016 0.000 1.201 11 Y HN 0.682 nan 8.280 nan 0.000 0.532 12 S N -0.299 115.378 115.700 -0.039 0.000 2.546 12 S HA 0.465 4.935 4.470 0.000 0.000 0.272 12 S C -1.312 173.191 174.600 -0.161 0.000 1.140 12 S CA -0.666 57.533 58.200 -0.001 0.000 0.920 12 S CB 0.626 63.858 63.200 0.054 0.000 1.083 12 S HN 0.029 nan 8.310 nan 0.000 0.476 13 F N 2.580 122.581 119.950 0.085 0.000 2.413 13 F HA 0.426 4.954 4.527 0.000 0.000 0.359 13 F C 0.943 176.737 175.800 -0.009 0.000 1.122 13 F CA -0.044 57.968 58.000 0.020 0.000 1.160 13 F CB 0.814 39.782 39.000 -0.053 0.000 1.146 13 F HN 0.301 nan 8.300 nan 0.000 0.514 14 S N 1.289 117.062 115.700 0.121 0.000 2.568 14 S HA 0.591 5.061 4.470 0.000 0.000 0.302 14 S C 0.841 175.483 174.600 0.069 0.000 1.082 14 S CA -0.503 57.738 58.200 0.069 0.000 1.009 14 S CB 1.900 65.121 63.200 0.036 0.000 1.069 14 S HN 0.685 nan 8.310 nan 0.000 0.500 15 A N 1.900 124.748 122.820 0.046 0.000 2.019 15 A HA -0.033 4.288 4.320 0.000 0.000 0.219 15 A C 0.794 178.413 177.584 0.059 0.000 1.164 15 A CA 1.264 53.333 52.037 0.053 0.000 0.644 15 A CB -0.531 18.488 19.000 0.033 0.000 0.805 15 A HN 0.698 nan 8.150 nan 0.000 0.449 19 P HA 0.512 nan 4.420 nan 0.000 0.279 19 P C 0.492 177.802 177.300 0.018 0.000 1.252 19 P CA 0.013 63.155 63.100 0.070 0.000 0.811 19 P CB 1.408 33.190 31.700 0.137 0.000 1.035 20 V N -3.342 116.579 119.914 0.012 0.000 3.346 20 V HA 0.476 4.596 4.120 0.000 0.000 0.309 20 V C 0.078 176.154 176.094 -0.029 0.000 1.457 20 V CA 0.058 62.347 62.300 -0.017 0.000 1.069 20 V CB -0.506 31.301 31.823 -0.027 0.000 0.944 20 V HN 0.579 nan 8.190 nan 0.000 0.449 21 E N 1.148 121.340 120.200 -0.013 0.000 2.389 21 E HA 0.419 4.769 4.350 0.000 0.000 0.281 21 E C -1.453 175.157 176.600 0.018 0.000 1.072 21 E CA -0.255 56.130 56.400 -0.025 0.000 0.845 21 E CB 1.533 31.191 29.700 -0.070 0.000 1.239 21 E HN 0.672 nan 8.360 nan 0.000 0.434 22 E N 1.605 121.807 120.200 0.004 0.000 2.288 22 E HA 0.754 5.104 4.350 0.000 0.000 0.268 22 E C -0.549 176.042 176.600 -0.016 0.000 0.885 22 E CA -1.141 55.279 56.400 0.033 0.000 0.767 22 E CB 2.287 31.985 29.700 -0.004 0.000 1.220 22 E HN 0.413 nan 8.360 nan 0.000 0.427 23 V N -0.666 119.225 119.914 -0.039 0.000 3.141 23 V HA 0.598 4.718 4.120 0.000 0.000 0.312 23 V C -1.376 174.614 176.094 -0.175 0.000 1.157 23 V CA -0.965 61.313 62.300 -0.038 0.000 1.041 23 V CB 1.210 33.047 31.823 0.023 0.000 1.071 23 V HN 0.750 nan 8.190 nan 0.000 0.441 24 Y N 0.613 120.943 120.300 0.049 0.000 2.457 24 Y HA 0.691 5.241 4.550 0.000 0.000 0.333 24 Y C -2.310 173.607 175.900 0.028 0.000 1.119 24 Y CA -2.314 55.811 58.100 0.042 0.000 1.143 24 Y CB 1.865 40.346 38.460 0.034 0.000 1.230 24 Y HN 0.471 nan 8.280 nan 0.000 0.469 25 P HA 0.108 nan 4.420 nan 0.000 0.264 25 P C 0.616 177.977 177.300 0.101 0.000 1.193 25 P CA 1.515 64.675 63.100 0.101 0.000 0.763 25 P CB 0.508 32.256 31.700 0.080 0.000 0.810 26 G N 1.809 110.651 108.800 0.070 0.000 2.258 26 G HA2 -0.212 3.748 3.960 0.000 0.000 0.233 26 G HA3 -0.212 3.748 3.960 0.000 0.000 0.233 26 G C 0.168 175.105 174.900 0.061 0.000 1.006 26 G CA -0.358 44.776 45.100 0.057 0.000 0.620 26 G HN 0.540 nan 8.290 nan 0.000 0.511 27 E N 0.898 121.149 120.200 0.084 0.000 2.390 27 E HA 0.401 4.751 4.350 0.000 0.000 0.261 27 E C 0.319 176.957 176.600 0.063 0.000 1.076 27 E CA 0.012 56.459 56.400 0.078 0.000 0.905 27 E CB 0.424 30.187 29.700 0.104 0.000 0.984 27 E HN 0.503 nan 8.360 nan 0.000 0.427 28 Q N 0.706 120.538 119.800 0.053 0.000 2.235 28 Q HA 0.494 4.834 4.340 0.000 0.000 0.256 28 Q C -1.073 174.955 176.000 0.047 0.000 0.951 28 Q CA -0.684 55.151 55.803 0.053 0.000 0.890 28 Q CB 2.066 30.828 28.738 0.041 0.000 1.279 28 Q HN 0.202 nan 8.270 nan 0.000 0.444 29 V N 1.651 121.605 119.914 0.067 0.000 2.668 29 V HA 0.252 4.372 4.120 0.000 0.000 0.304 29 V C -0.565 175.561 176.094 0.054 0.000 1.071 29 V CA -0.910 61.397 62.300 0.012 0.000 0.894 29 V CB 1.958 33.769 31.823 -0.021 0.000 1.008 29 V HN 0.518 nan 8.190 nan 0.000 0.425 30 V N 4.978 124.879 119.914 -0.023 0.000 2.385 30 V HA 0.402 4.522 4.120 0.000 0.000 0.269 30 V C -0.438 175.633 176.094 -0.039 0.000 1.043 30 V CA -0.121 62.198 62.300 0.032 0.000 0.906 30 V CB 0.585 32.412 31.823 0.006 0.000 0.995 30 V HN 0.637 nan 8.190 nan 0.000 0.467 31 F N 3.114 123.064 119.950 0.000 0.000 2.404 31 F HA 0.386 4.913 4.527 0.000 0.000 0.358 31 F C 0.920 176.717 175.800 -0.004 0.000 1.120 31 F CA -0.542 57.458 58.000 -0.001 0.000 1.144 31 F CB 0.739 39.739 39.000 0.001 0.000 1.133 31 F HN 0.494 nan 8.300 nan 0.000 0.495 32 E N 1.840 122.109 120.200 0.115 0.000 2.259 32 E HA 0.368 4.719 4.350 0.000 0.000 0.281 32 E C -0.154 176.500 176.600 0.091 0.000 1.027 32 E CA -0.471 55.977 56.400 0.079 0.000 0.838 32 E CB 1.184 30.904 29.700 0.033 0.000 1.066 32 E HN 0.583 nan 8.360 nan 0.000 0.401 33 T N 0.355 114.954 114.554 0.075 0.000 2.893 33 T HA 0.500 4.850 4.350 0.000 0.000 0.291 33 T C -0.095 174.635 174.700 0.049 0.000 1.028 33 T CA -0.891 61.248 62.100 0.064 0.000 0.995 33 T CB 0.844 69.745 68.868 0.055 0.000 1.051 33 T HN 0.238 nan 8.240 nan 0.000 0.470 34 L N 2.702 123.955 121.223 0.051 0.000 2.439 34 L HA 0.353 4.693 4.340 0.000 0.000 0.261 34 L C 0.844 177.751 176.870 0.062 0.000 1.153 34 L CA -1.015 53.859 54.840 0.056 0.000 0.808 34 L CB 0.600 42.698 42.059 0.066 0.000 1.126 34 L HN 0.849 nan 8.230 nan 0.000 0.460 35 D N 1.278 121.717 120.400 0.065 0.000 2.400 35 D HA -0.020 4.621 4.640 0.000 0.000 0.238 35 D C 0.725 177.080 176.300 0.092 0.000 1.157 35 D CA -0.066 53.981 54.000 0.078 0.000 0.889 35 D CB 1.364 42.209 40.800 0.075 0.000 1.199 35 D HN 0.588 nan 8.370 nan 0.000 0.436 36 A N 1.959 124.844 122.820 0.108 0.000 2.131 36 A HA -0.123 4.197 4.320 0.000 0.000 0.220 36 A C 2.263 179.913 177.584 0.110 0.000 1.158 36 A CA 0.935 53.045 52.037 0.120 0.000 0.665 36 A CB -0.582 18.504 19.000 0.144 0.000 0.795 36 A HN 0.609 nan 8.150 nan 0.000 0.460 37 L N -2.340 118.937 121.223 0.091 0.000 2.375 37 L HA 0.269 4.609 4.340 0.000 0.000 0.215 37 L C 2.115 179.026 176.870 0.069 0.000 1.108 37 L CA 0.759 55.644 54.840 0.074 0.000 0.830 37 L CB -0.268 41.832 42.059 0.068 0.000 0.959 37 L HN 0.512 nan 8.230 nan 0.000 0.457 38 G N -0.775 108.071 108.800 0.077 0.000 3.206 38 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 38 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 38 G C 0.835 175.770 174.900 0.057 0.000 1.350 38 G CA -0.018 45.127 45.100 0.075 0.000 0.836 38 G HN 0.689 nan 8.290 nan 0.000 0.548 39 G N -1.121 107.708 108.800 0.049 0.000 3.620 39 G HA2 0.572 4.532 3.960 0.000 0.000 0.112 39 G HA3 0.572 4.532 3.960 0.000 0.000 0.112 39 G C 0.763 175.684 174.900 0.037 0.000 2.274 39 G CA 1.379 46.503 45.100 0.041 0.000 1.052 39 G HN 2.151 nan 8.290 nan 0.000 0.298 48 K N 0.621 120.950 120.400 -0.119 0.000 3.174 48 K HA 0.779 5.099 4.320 0.000 0.000 0.207 48 K C -0.269 176.069 176.600 -0.437 0.000 1.190 48 K CA -0.113 56.042 56.287 -0.221 0.000 1.054 48 K CB 0.623 33.007 32.500 -0.195 0.000 1.154 48 K HN 0.981 nan 8.250 nan 0.000 0.495 49 V N 0.711 120.448 119.914 -0.295 0.000 2.809 49 V HA 0.415 4.535 4.120 0.000 0.000 0.290 49 V C -1.532 174.609 176.094 0.077 0.000 1.305 49 V CA -1.215 60.954 62.300 -0.219 0.000 0.939 49 V CB 1.903 33.672 31.823 -0.090 0.000 1.081 49 V HN 0.546 nan 8.190 nan 0.000 0.439 50 N N 4.687 123.547 118.700 0.268 0.000 2.732 50 N HA 0.318 5.058 4.740 0.000 0.000 0.235 50 N C -3.084 172.578 175.510 0.253 0.000 1.466 50 N CA -1.031 52.161 53.050 0.236 0.000 0.751 50 N CB 2.557 41.157 38.487 0.188 0.000 1.317 50 N HN 0.415 nan 8.380 nan 0.000 0.525 51 P HA 0.264 nan 4.420 nan 0.000 0.276 51 P C -0.906 176.374 177.300 -0.032 0.000 1.230 51 P CA -0.333 62.781 63.100 0.023 0.000 0.776 51 P CB 1.160 32.879 31.700 0.031 0.000 0.888 52 A N 3.161 125.902 122.820 -0.133 0.000 2.271 52 A HA 0.495 4.815 4.320 0.000 0.000 0.317 52 A C 0.252 177.798 177.584 -0.065 0.000 1.245 52 A CA -0.431 51.560 52.037 -0.077 0.000 0.857 52 A CB 0.092 19.017 19.000 -0.125 0.000 1.175 52 A HN 0.448 nan 8.150 nan 0.000 0.512 53 T N 2.137 116.723 114.554 0.053 0.000 2.853 53 T HA 0.533 4.883 4.350 0.000 0.000 0.298 53 T C 0.865 175.713 174.700 0.247 0.000 0.978 53 T CA 1.277 63.459 62.100 0.137 0.000 1.152 53 T CB 0.471 69.492 68.868 0.255 0.000 0.914 53 T HN 1.924 nan 8.240 nan 0.000 0.539 54 G N 4.707 113.574 108.800 0.113 0.000 2.270 54 G HA2 0.129 4.089 3.960 0.000 0.000 0.268 54 G HA3 0.129 4.089 3.960 0.000 0.000 0.268 54 G C -3.307 171.609 174.900 0.026 0.000 1.312 54 G CA -1.087 44.087 45.100 0.122 0.000 1.050 54 G HN 0.608 nan 8.290 nan 0.000 0.474 55 P HA 0.593 nan 4.420 nan 0.000 0.284 55 P C -0.476 176.899 177.300 0.124 0.000 1.258 55 P CA -0.460 62.711 63.100 0.118 0.000 0.824 55 P CB 1.885 33.648 31.700 0.106 0.000 1.038 56 V N 3.411 123.425 119.914 0.166 0.000 2.427 56 V HA 0.268 4.388 4.120 0.000 0.000 0.286 56 V C -0.038 176.144 176.094 0.145 0.000 1.034 56 V CA -0.500 61.879 62.300 0.132 0.000 0.893 56 V CB 0.693 32.592 31.823 0.126 0.000 0.982 56 V HN 0.437 nan 8.190 nan 0.000 0.452 57 F N 5.690 125.637 119.950 -0.006 0.000 2.411 57 F HA 0.535 5.063 4.527 0.000 0.000 0.355 57 F C 0.042 175.805 175.800 -0.062 0.000 1.117 57 F CA -0.398 57.587 58.000 -0.025 0.000 1.139 57 F CB 1.101 40.076 39.000 -0.041 0.000 1.120 57 F HN 0.269 nan 8.300 nan 0.000 0.493 58 V N 6.563 126.267 119.914 -0.352 0.000 2.348 58 V HA 0.201 4.321 4.120 0.000 0.000 0.270 58 V C 0.035 175.944 176.094 -0.308 0.000 1.037 58 V CA -1.119 61.042 62.300 -0.231 0.000 0.872 58 V CB 0.468 32.188 31.823 -0.173 0.000 1.002 58 V HN 0.635 nan 8.190 nan 0.000 0.464 59 N N 3.799 122.408 118.700 -0.151 0.000 2.458 59 N HA 0.215 4.955 4.740 0.000 0.000 0.258 59 N C 1.324 176.811 175.510 -0.037 0.000 1.219 59 N CA 1.251 54.258 53.050 -0.072 0.000 0.902 59 N CB 1.322 39.623 38.487 -0.311 0.000 1.076 59 N HN 1.108 nan 8.380 nan 0.000 0.455 60 G N 0.199 109.003 108.800 0.006 0.000 2.217 60 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 60 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 60 G C -0.011 174.866 174.900 -0.039 0.000 0.990 60 G CA 0.033 45.141 45.100 0.014 0.000 0.627 60 G HN 0.485 nan 8.290 nan 0.000 0.522 61 V N 2.114 121.961 119.914 -0.112 0.000 2.546 61 V HA 0.636 4.756 4.120 0.000 0.000 0.284 61 V C 0.260 176.277 176.094 -0.128 0.000 1.050 61 V CA -0.288 61.934 62.300 -0.130 0.000 0.981 61 V CB 1.649 33.366 31.823 -0.177 0.000 0.990 61 V HN 0.260 nan 8.190 nan 0.000 0.474 62 K N 3.976 124.318 120.400 -0.096 0.000 2.395 62 K HA 0.535 4.855 4.320 0.000 0.000 0.247 62 K C -2.881 173.665 176.600 -0.090 0.000 0.973 62 K CA -2.376 53.867 56.287 -0.074 0.000 0.828 62 K CB 1.907 34.381 32.500 -0.043 0.000 1.272 62 K HN 0.231 nan 8.250 nan 0.000 0.439 63 P HA -0.031 nan 4.420 nan 0.000 0.264 63 P C 0.709 177.945 177.300 -0.107 0.000 1.183 63 P CA 1.164 64.213 63.100 -0.085 0.000 0.763 63 P CB 0.299 31.988 31.700 -0.018 0.000 0.807 64 G N 1.644 110.337 108.800 -0.178 0.000 2.241 64 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 64 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 64 G C 0.136 174.946 174.900 -0.151 0.000 0.998 64 G CA -0.135 44.872 45.100 -0.155 0.000 0.621 64 G HN 0.501 nan 8.290 nan 0.000 0.519 65 D N 0.585 120.898 120.400 -0.145 0.000 2.398 65 D HA 0.577 5.217 4.640 0.000 0.000 0.247 65 D C 0.334 176.551 176.300 -0.138 0.000 1.227 65 D CA 0.541 54.472 54.000 -0.115 0.000 0.980 65 D CB 0.710 41.454 40.800 -0.093 0.000 1.106 65 D HN 0.066 nan 8.370 nan 0.000 0.493 66 T N 0.935 115.440 114.554 -0.082 0.000 2.792 66 T HA 0.356 4.706 4.350 0.000 0.000 0.280 66 T C -0.320 174.357 174.700 -0.038 0.000 0.990 66 T CA -0.576 61.491 62.100 -0.054 0.000 0.960 66 T CB 0.919 69.801 68.868 0.024 0.000 0.939 66 T HN 0.067 nan 8.240 nan 0.000 0.439 67 L N 4.192 125.381 121.223 -0.056 0.000 2.331 67 L HA 0.427 4.767 4.340 0.000 0.000 0.278 67 L C -0.139 176.693 176.870 -0.063 0.000 1.106 67 L CA 0.157 54.963 54.840 -0.055 0.000 0.824 67 L CB 0.253 42.275 42.059 -0.061 0.000 1.142 67 L HN 0.451 nan 8.230 nan 0.000 0.443 68 K N 5.038 125.386 120.400 -0.085 0.000 2.367 68 K HA 0.472 4.793 4.320 0.000 0.000 0.263 68 K C -1.402 175.123 176.600 -0.126 0.000 1.000 68 K CA -0.669 55.511 56.287 -0.179 0.000 0.891 68 K CB 1.728 34.126 32.500 -0.171 0.000 1.117 68 K HN 0.369 nan 8.250 nan 0.000 0.443 69 V N 3.779 123.611 119.914 -0.137 0.000 2.334 69 V HA 0.297 4.418 4.120 0.000 0.000 0.281 69 V C -0.014 176.029 176.094 -0.086 0.000 1.016 69 V CA -0.891 61.359 62.300 -0.083 0.000 0.832 69 V CB 1.009 32.784 31.823 -0.080 0.000 0.999 69 V HN 0.622 nan 8.190 nan 0.000 0.439 70 R N 5.460 125.928 120.500 -0.054 0.000 2.221 70 R HA 0.477 4.817 4.340 0.000 0.000 0.327 70 R C -0.469 175.817 176.300 -0.023 0.000 1.033 70 R CA -0.404 55.672 56.100 -0.040 0.000 0.887 70 R CB 0.613 30.899 30.300 -0.023 0.000 1.057 70 R HN 0.685 nan 8.270 nan 0.000 0.455 71 I N 6.625 127.177 120.570 -0.029 0.000 2.308 71 I HA 0.044 4.214 4.170 0.000 0.000 0.293 71 I C 0.702 176.812 176.117 -0.011 0.000 1.078 71 I CA -0.237 61.049 61.300 -0.024 0.000 1.292 71 I CB 1.079 39.056 38.000 -0.038 0.000 1.423 71 I HN 0.655 nan 8.210 nan 0.000 0.493 72 K N 5.316 125.717 120.400 0.002 0.000 2.128 72 K HA 0.167 4.487 4.320 0.000 0.000 0.202 72 K C 0.847 177.448 176.600 0.001 0.000 1.050 72 K CA 0.764 57.054 56.287 0.006 0.000 0.966 72 K CB 0.274 32.783 32.500 0.016 0.000 0.759 72 K HN 0.502 nan 8.250 nan 0.000 0.454 73 R N -0.088 120.414 120.500 0.003 0.000 2.626 73 R HA 0.432 4.772 4.340 0.000 0.000 0.274 73 R C -1.467 174.830 176.300 -0.005 0.000 1.031 73 R CA -0.382 55.716 56.100 -0.003 0.000 0.898 73 R CB 1.408 31.709 30.300 0.003 0.000 1.222 73 R HN -0.076 nan 8.270 nan 0.000 0.455 74 I N 2.359 122.917 120.570 -0.019 0.000 2.466 74 I HA 0.177 4.347 4.170 0.000 0.000 0.279 74 I C -0.598 175.504 176.117 -0.025 0.000 1.033 74 I CA -0.650 60.639 61.300 -0.019 0.000 1.123 74 I CB 2.060 40.042 38.000 -0.030 0.000 1.237 74 I HN 0.366 nan 8.210 nan 0.000 0.460 75 E N 6.899 127.090 120.200 -0.014 0.000 2.089 75 E HA 0.439 4.789 4.350 0.000 0.000 0.284 75 E C -0.151 176.439 176.600 -0.017 0.000 1.023 75 E CA -0.493 55.894 56.400 -0.021 0.000 0.819 75 E CB 1.378 31.071 29.700 -0.013 0.000 1.076 75 E HN 0.414 nan 8.360 nan 0.000 0.396 76 L N 3.876 125.082 121.223 -0.028 0.000 2.399 76 L HA 0.560 4.900 4.340 0.000 0.000 0.265 76 L C -1.408 175.451 176.870 -0.018 0.000 1.089 76 L CA -1.897 52.932 54.840 -0.018 0.000 0.802 76 L CB 0.444 42.489 42.059 -0.024 0.000 1.180 76 L HN 0.450 nan 8.230 nan 0.000 0.454 77 P HA 0.341 nan 4.420 nan 0.000 0.297 77 P C -0.240 177.054 177.300 -0.010 0.000 1.307 77 P CA -0.612 62.485 63.100 -0.006 0.000 0.773 77 P CB 0.925 32.628 31.700 0.005 0.000 1.265 78 R N -1.373 119.122 120.500 -0.008 0.000 2.300 78 R HA 0.206 4.546 4.340 0.000 0.000 0.199 78 R C 0.853 177.153 176.300 -0.001 0.000 0.920 78 R CA 0.331 56.425 56.100 -0.009 0.000 1.046 78 R CB 0.219 30.513 30.300 -0.011 0.000 0.984 78 R HN 0.356 nan 8.270 nan 0.000 0.493 79 R N -0.579 119.924 120.500 0.005 0.000 2.771 79 R HA 0.505 4.845 4.340 0.000 0.000 0.274 79 R C -0.654 175.657 176.300 0.018 0.000 0.987 79 R CA -0.570 55.535 56.100 0.008 0.000 0.908 79 R CB 2.330 32.632 30.300 0.004 0.000 1.213 79 R HN 0.100 nan 8.270 nan 0.000 0.468 83 V N 2.153 122.006 119.914 -0.101 0.000 3.049 83 V HA 0.979 5.099 4.120 0.000 0.000 0.309 83 V C -0.895 175.083 176.094 -0.194 0.000 1.148 83 V CA -0.122 62.052 62.300 -0.210 0.000 0.990 83 V CB 1.794 33.461 31.823 -0.261 0.000 1.039 83 V HN 0.941 nan 8.190 nan 0.000 0.430 84 T N 0.645 115.056 114.554 -0.237 0.000 2.711 84 T HA 0.929 5.279 4.350 0.000 0.000 0.302 84 T C -0.337 174.391 174.700 0.047 0.000 1.373 84 T CA 0.363 62.419 62.100 -0.075 0.000 1.000 84 T CB 1.363 70.248 68.868 0.029 0.000 1.483 84 T HN 2.552 nan 8.240 nan 0.000 0.499 85 G N 0.976 109.980 108.800 0.341 0.000 2.324 85 G HA2 0.370 4.330 3.960 0.000 0.000 0.293 85 G HA3 0.370 4.330 3.960 0.000 0.000 0.293 85 G C -1.473 173.732 174.900 0.508 0.000 1.297 85 G CA -0.765 44.631 45.100 0.492 0.000 0.853 85 G HN 0.739 nan 8.290 nan 0.000 0.535 86 K N 0.070 120.679 120.400 0.348 0.000 2.484 86 K HA 0.388 4.708 4.320 0.000 0.000 0.280 86 K C 1.350 177.951 176.600 0.002 0.000 1.013 86 K CA 1.505 57.891 56.287 0.165 0.000 1.029 86 K CB 0.004 32.566 32.500 0.103 0.000 0.902 86 K HN 2.178 nan 8.250 nan 0.000 0.481 87 G N 3.441 112.185 108.800 -0.094 0.000 2.148 87 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 87 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 87 G C -0.473 174.140 174.900 -0.479 0.000 0.981 87 G CA 0.123 45.041 45.100 -0.303 0.000 0.670 87 G HN 0.496 nan 8.290 nan 0.000 0.528 88 F N 0.400 120.397 119.950 0.078 0.000 2.507 88 F HA 0.657 5.184 4.527 0.000 0.000 0.325 88 F C 0.944 176.780 175.800 0.059 0.000 1.116 88 F CA 0.079 58.126 58.000 0.079 0.000 0.930 88 F CB 1.908 40.975 39.000 0.111 0.000 1.146 88 F HN 0.941 nan 8.300 nan 0.000 0.447 89 G N 1.020 109.957 108.800 0.228 0.000 2.760 89 G HA2 -0.164 3.796 3.960 0.000 0.000 0.246 89 G HA3 -0.164 3.796 3.960 0.000 0.000 0.246 89 G C 0.441 175.390 174.900 0.082 0.000 1.359 89 G CA -0.616 44.564 45.100 0.134 0.000 0.861 89 G HN 0.644 nan 8.290 nan 0.000 0.541 90 V N 0.191 120.139 119.914 0.056 0.000 2.469 90 V HA -0.066 4.054 4.120 0.000 0.000 0.251 90 V C 2.234 178.348 176.094 0.033 0.000 1.064 90 V CA 2.426 64.747 62.300 0.036 0.000 1.066 90 V CB -0.526 31.310 31.823 0.022 0.000 0.667 90 V HN 0.482 nan 8.190 nan 0.000 0.461 91 L N 0.004 121.251 121.223 0.041 0.000 3.017 91 L HA 0.356 4.696 4.340 0.000 0.000 0.255 91 L C 2.070 178.972 176.870 0.053 0.000 1.247 91 L CA 0.351 55.214 54.840 0.038 0.000 1.038 91 L CB -0.201 41.876 42.059 0.031 0.000 1.380 91 L HN 0.309 nan 8.230 nan 0.000 0.548 92 G N 0.021 108.858 108.800 0.062 0.000 2.448 92 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 92 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 92 G C 1.065 175.986 174.900 0.035 0.000 1.127 92 G CA 1.060 46.201 45.100 0.068 0.000 0.766 92 G HN 0.544 nan 8.290 nan 0.000 0.552 93 D N 0.506 120.918 120.400 0.019 0.000 2.378 93 D HA 0.189 4.829 4.640 0.000 0.000 0.227 93 D C 1.781 178.094 176.300 0.023 0.000 1.012 93 D CA 1.134 55.141 54.000 0.011 0.000 0.905 93 D CB -0.375 40.427 40.800 0.005 0.000 0.895 93 D HN 0.631 nan 8.370 nan 0.000 0.532 94 E N -1.231 118.990 120.200 0.035 0.000 2.639 94 E HA 0.274 4.624 4.350 0.000 0.000 0.225 94 E C -0.084 176.546 176.600 0.050 0.000 0.921 94 E CA -0.119 56.302 56.400 0.035 0.000 1.184 94 E CB 1.656 31.372 29.700 0.027 0.000 1.160 94 E HN 0.322 nan 8.360 nan 0.000 0.547 95 V N 1.851 121.808 119.914 0.071 0.000 2.713 95 V HA 0.272 4.392 4.120 0.000 0.000 0.307 95 V C -0.075 176.097 176.094 0.130 0.000 1.052 95 V CA -0.412 61.949 62.300 0.102 0.000 0.967 95 V CB 1.875 33.775 31.823 0.128 0.000 1.019 95 V HN 0.071 nan 8.190 nan 0.000 0.459 96 E N 1.150 121.448 120.200 0.163 0.000 2.263 96 E HA 0.673 5.023 4.350 0.000 0.000 0.264 96 E C 0.262 177.004 176.600 0.236 0.000 0.923 96 E CA 0.153 56.651 56.400 0.164 0.000 0.802 96 E CB 1.925 31.698 29.700 0.122 0.000 1.228 96 E HN 1.106 nan 8.360 nan 0.000 0.417 97 G N 0.899 109.777 108.800 0.131 0.000 2.750 97 G HA2 -0.264 3.696 3.960 0.000 0.000 0.228 97 G HA3 -0.264 3.696 3.960 0.000 0.000 0.228 97 G C -1.222 173.656 174.900 -0.036 0.000 1.367 97 G CA -0.299 44.803 45.100 0.003 0.000 0.871 97 G HN 0.371 nan 8.290 nan 0.000 0.560 98 F N 1.895 121.586 119.950 -0.432 0.000 2.520 98 F HA 0.764 5.291 4.527 0.000 0.000 0.322 98 F C -0.002 175.436 175.800 -0.604 0.000 1.103 98 F CA -0.900 56.900 58.000 -0.334 0.000 0.926 98 F CB 1.694 40.622 39.000 -0.120 0.000 1.154 98 F HN 0.643 nan 8.300 nan 0.000 0.453 99 H N 2.850 121.481 119.070 -0.732 0.000 2.771 99 H HA 0.503 5.059 4.556 0.000 0.000 0.361 99 H C -0.825 174.111 175.328 -0.652 0.000 1.108 99 H CA -0.702 55.046 56.048 -0.501 0.000 1.201 99 H CB 2.086 31.709 29.762 -0.232 0.000 1.681 99 H HN 0.641 nan 8.280 nan 0.000 0.534 100 T N -0.205 114.172 114.554 -0.294 0.000 2.900 100 T HA 0.590 4.940 4.350 0.000 0.000 0.295 100 T C -0.553 174.085 174.700 -0.104 0.000 1.044 100 T CA -1.112 60.856 62.100 -0.219 0.000 0.995 100 T CB 3.082 71.839 68.868 -0.184 0.000 1.072 100 T HN 0.558 nan 8.240 nan 0.000 0.473 101 K N 1.303 121.656 120.400 -0.079 0.000 2.535 101 K HA 0.343 4.663 4.320 0.000 0.000 0.250 101 K C -0.932 175.633 176.600 -0.058 0.000 0.948 101 K CA -0.473 55.766 56.287 -0.080 0.000 0.796 101 K CB 2.160 34.597 32.500 -0.106 0.000 1.216 101 K HN 0.781 nan 8.250 nan 0.000 0.432 102 E N 3.526 123.689 120.200 -0.062 0.000 2.338 102 E HA 0.239 4.589 4.350 0.000 0.000 0.272 102 E C -0.740 175.829 176.600 -0.052 0.000 1.029 102 E CA -0.227 56.149 56.400 -0.041 0.000 0.872 102 E CB 0.918 30.596 29.700 -0.036 0.000 1.015 102 E HN 0.343 nan 8.360 nan 0.000 0.417 103 L N 2.525 123.738 121.223 -0.017 0.000 2.365 103 L HA 0.372 4.712 4.340 0.000 0.000 0.273 103 L C -0.034 176.840 176.870 0.006 0.000 1.000 103 L CA -0.730 54.109 54.840 -0.002 0.000 0.819 103 L CB 1.843 43.934 42.059 0.053 0.000 1.284 103 L HN 0.530 nan 8.230 nan 0.000 0.418 104 E N 3.203 123.406 120.200 0.004 0.000 2.313 104 E HA 0.430 4.780 4.350 0.000 0.000 0.276 104 E C -1.171 175.441 176.600 0.021 0.000 1.031 104 E CA -0.458 55.946 56.400 0.008 0.000 0.857 104 E CB 1.073 30.774 29.700 0.002 0.000 1.040 104 E HN 0.443 nan 8.360 nan 0.000 0.408 105 I N 4.424 125.001 120.570 0.013 0.000 2.382 105 I HA 0.240 4.410 4.170 0.000 0.000 0.285 105 I C 0.154 176.266 176.117 -0.007 0.000 1.007 105 I CA -0.556 60.750 61.300 0.010 0.000 1.142 105 I CB 1.401 39.404 38.000 0.006 0.000 1.289 105 I HN 0.513 nan 8.210 nan 0.000 0.453 106 E N 4.679 124.877 120.200 -0.003 0.000 2.302 106 E HA 0.237 4.587 4.350 0.000 0.000 0.255 106 E C 0.578 177.124 176.600 -0.089 0.000 1.099 106 E CA -0.752 55.634 56.400 -0.023 0.000 0.929 106 E CB 1.664 31.376 29.700 0.021 0.000 1.203 106 E HN 0.435 nan 8.360 nan 0.000 0.459 107 K N 0.351 120.647 120.400 -0.174 0.000 2.026 107 K HA -0.140 4.180 4.320 0.000 0.000 0.208 107 K C 1.144 177.393 176.600 -0.585 0.000 1.048 107 K CA 1.622 57.637 56.287 -0.453 0.000 0.929 107 K CB 0.052 32.181 32.500 -0.617 0.000 0.713 107 K HN 0.514 nan 8.250 nan 0.000 0.439 108 W N -0.298 121.012 121.300 0.016 0.000 3.177 108 W HA 0.370 5.030 4.660 0.000 0.000 0.309 108 W C -0.059 176.476 176.519 0.026 0.000 1.224 108 W CA -0.524 56.832 57.345 0.018 0.000 1.718 108 W CB 0.836 30.305 29.460 0.015 0.000 1.078 108 W HN 0.015 nan 8.180 nan 0.000 0.618 109 A N 0.111 123.034 122.820 0.172 0.000 2.520 109 A HA 0.643 4.963 4.320 0.000 0.000 0.298 109 A C -1.310 176.325 177.584 0.085 0.000 1.051 109 A CA -0.574 51.543 52.037 0.133 0.000 0.690 109 A CB 1.099 20.178 19.000 0.131 0.000 1.281 109 A HN -0.185 nan 8.150 nan 0.000 0.402 110 V N 2.569 122.534 119.914 0.085 0.000 2.439 110 V HA 0.396 4.516 4.120 0.000 0.000 0.282 110 V C -0.176 175.976 176.094 0.097 0.000 1.039 110 V CA -0.254 62.093 62.300 0.080 0.000 0.913 110 V CB 1.224 33.096 31.823 0.082 0.000 0.983 110 V HN 0.697 nan 8.190 nan 0.000 0.460 111 L N 5.131 126.408 121.223 0.090 0.000 2.282 111 L HA 0.523 4.863 4.340 0.000 0.000 0.288 111 L C -0.833 176.119 176.870 0.136 0.000 1.033 111 L CA -0.213 54.685 54.840 0.097 0.000 0.807 111 L CB 1.155 43.245 42.059 0.053 0.000 1.209 111 L HN 0.591 nan 8.230 nan 0.000 0.423 112 F N 4.380 124.330 119.950 -0.001 0.000 2.552 112 F HA 0.305 4.832 4.527 0.000 0.000 0.369 112 F C 0.358 176.152 175.800 -0.009 0.000 1.112 112 F CA -0.389 57.606 58.000 -0.009 0.000 1.129 112 F CB -0.118 38.873 39.000 -0.014 0.000 1.360 112 F HN 0.636 nan 8.300 nan 0.000 0.473 113 D N 2.345 122.660 120.400 -0.142 0.000 3.996 113 D HA -0.283 4.357 4.640 0.000 0.000 0.140 113 D C 1.589 177.900 176.300 0.019 0.000 0.829 113 D CA 1.734 55.690 54.000 -0.073 0.000 1.111 113 D CB -1.010 39.757 40.800 -0.055 0.000 0.516 113 D HN 0.613 nan 8.370 nan 0.000 0.517 114 G N 0.117 108.948 108.800 0.051 0.000 2.712 114 G HA2 0.269 4.229 3.960 0.000 0.000 0.212 114 G HA3 0.269 4.229 3.960 0.000 0.000 0.212 114 G C 0.629 175.571 174.900 0.070 0.000 1.142 114 G CA 0.706 45.836 45.100 0.050 0.000 0.789 114 G HN 0.340 nan 8.290 nan 0.000 0.535 115 V N 1.201 121.182 119.914 0.112 0.000 2.461 115 V HA 0.310 4.430 4.120 0.000 0.000 0.275 115 V C 0.086 176.240 176.094 0.100 0.000 1.047 115 V CA -0.683 61.679 62.300 0.104 0.000 0.955 115 V CB 1.223 33.118 31.823 0.119 0.000 0.988 115 V HN 0.231 nan 8.190 nan 0.000 0.471 116 R N 4.866 125.409 120.500 0.073 0.000 2.230 116 R HA 0.469 4.809 4.340 0.000 0.000 0.337 116 R C -1.011 175.330 176.300 0.068 0.000 1.063 116 R CA -0.461 55.684 56.100 0.075 0.000 0.935 116 R CB 0.520 30.862 30.300 0.069 0.000 1.121 116 R HN 0.542 nan 8.270 nan 0.000 0.486 117 I N 5.065 125.678 120.570 0.072 0.000 2.371 117 I HA 0.152 4.322 4.170 0.000 0.000 0.290 117 I C -1.934 174.233 176.117 0.083 0.000 1.028 117 I CA -2.298 59.035 61.300 0.055 0.000 1.345 117 I CB 0.675 38.696 38.000 0.035 0.000 1.407 117 I HN 0.254 nan 8.210 nan 0.000 0.501 118 P HA -0.037 nan 4.420 nan 0.000 0.261 118 P C -0.106 177.286 177.300 0.154 0.000 1.173 118 P CA -0.007 63.171 63.100 0.128 0.000 0.760 118 P CB 0.347 32.115 31.700 0.113 0.000 0.783 119 I N 3.924 124.604 120.570 0.184 0.000 2.692 119 I HA 0.031 4.201 4.170 0.000 0.000 0.284 119 I C 0.382 176.617 176.117 0.196 0.000 1.159 119 I CA 0.514 61.907 61.300 0.156 0.000 1.423 119 I CB -0.052 38.014 38.000 0.110 0.000 1.380 119 I HN 0.388 nan 8.210 nan 0.000 0.580 120 H N 6.531 125.638 119.070 0.062 0.000 2.596 120 H HA 0.433 4.990 4.556 0.000 0.000 0.240 120 H C -2.586 172.767 175.328 0.041 0.000 1.406 120 H CA -1.408 54.672 56.048 0.053 0.000 1.504 120 H CB 0.380 30.168 29.762 0.043 0.000 1.688 120 H HN 0.413 nan 8.280 nan 0.000 0.546 124 G N 2.976 111.633 108.800 -0.240 0.000 2.408 124 G HA2 0.171 4.131 3.960 0.000 0.000 0.215 124 G HA3 0.171 4.131 3.960 0.000 0.000 0.215 124 G C 0.427 175.305 174.900 -0.037 0.000 1.156 124 G CA 0.683 45.688 45.100 -0.159 0.000 0.793 124 G HN 0.581 nan 8.290 nan 0.000 0.535 125 V N 0.866 120.768 119.914 -0.020 0.000 2.417 125 V HA 0.680 4.800 4.120 0.000 0.000 0.291 125 V C -0.735 175.383 176.094 0.041 0.000 1.024 125 V CA -0.632 61.705 62.300 0.062 0.000 0.861 125 V CB 1.760 33.670 31.823 0.144 0.000 0.985 125 V HN 0.286 nan 8.190 nan 0.000 0.436 126 I N 3.464 124.054 120.570 0.033 0.000 2.722 126 I HA 0.853 5.023 4.170 0.000 0.000 0.292 126 I C -0.312 175.770 176.117 -0.058 0.000 1.267 126 I CA 0.116 61.418 61.300 0.003 0.000 1.036 126 I CB 2.174 40.130 38.000 -0.073 0.000 1.281 126 I HN 0.791 nan 8.210 nan 0.000 0.423 127 G N 5.440 114.233 108.800 -0.012 0.000 2.451 127 G HA2 0.574 4.534 3.960 0.000 0.000 0.292 127 G HA3 0.574 4.534 3.960 0.000 0.000 0.292 127 G C -1.718 173.221 174.900 0.066 0.000 1.427 127 G CA -0.051 44.898 45.100 -0.252 0.000 0.792 127 G HN 1.012 nan 8.290 nan 0.000 0.498 128 V N -2.513 117.431 119.914 0.048 0.000 3.164 128 V HA 0.964 5.084 4.120 0.000 0.000 0.313 128 V C 0.730 176.989 176.094 0.276 0.000 1.188 128 V CA -0.662 61.764 62.300 0.210 0.000 1.058 128 V CB 1.192 33.093 31.823 0.130 0.000 1.110 128 V HN 2.245 nan 8.190 nan 0.000 0.453 129 A N 2.589 125.562 122.820 0.254 0.000 2.520 129 A HA 0.612 4.932 4.320 0.000 0.000 0.245 129 A C -1.833 175.859 177.584 0.181 0.000 1.072 129 A CA -0.779 51.379 52.037 0.201 0.000 0.761 129 A CB -0.695 18.402 19.000 0.162 0.000 1.004 129 A HN 0.841 nan 8.150 nan 0.000 0.499 130 P HA 0.125 nan 4.420 nan 0.000 0.279 130 P C 0.327 177.562 177.300 -0.108 0.000 1.282 130 P CA -0.185 62.803 63.100 -0.187 0.000 0.788 130 P CB 0.722 32.281 31.700 -0.236 0.000 1.139 131 Q N 0.037 119.629 119.800 -0.348 0.000 2.016 131 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 131 Q C 0.277 176.254 176.000 -0.040 0.000 0.978 131 Q CA 1.760 57.489 55.803 -0.123 0.000 0.833 131 Q CB -0.156 28.457 28.738 -0.209 0.000 0.895 131 Q HN 0.590 nan 8.270 nan 0.000 0.427 132 E N -3.109 117.057 120.200 -0.056 0.000 2.433 132 E HA 0.634 4.984 4.350 0.000 0.000 0.278 132 E C 0.243 176.810 176.600 -0.055 0.000 0.976 132 E CA -0.791 55.587 56.400 -0.037 0.000 0.793 132 E CB 0.425 30.102 29.700 -0.038 0.000 1.311 132 E HN 0.711 nan 8.360 nan 0.000 0.460 133 G N 0.307 109.063 108.800 -0.073 0.000 2.601 133 G HA2 -0.104 3.856 3.960 0.000 0.000 0.252 133 G HA3 -0.104 3.856 3.960 0.000 0.000 0.252 133 G C -0.366 174.465 174.900 -0.115 0.000 1.294 133 G CA 0.445 45.468 45.100 -0.129 0.000 0.912 133 G HN 1.474 nan 8.290 nan 0.000 0.574 134 E N -1.710 118.367 120.200 -0.205 0.000 2.366 134 E HA 0.660 5.010 4.350 0.000 0.000 0.278 134 E C -1.959 174.497 176.600 -0.240 0.000 0.923 134 E CA -1.087 55.250 56.400 -0.105 0.000 0.761 134 E CB 1.764 31.446 29.700 -0.031 0.000 1.231 134 E HN 0.644 nan 8.360 nan 0.000 0.443 135 Y N 0.416 120.732 120.300 0.028 0.000 2.361 135 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 135 Y C -2.427 173.595 175.900 0.204 0.000 0.965 135 Y CA -2.416 55.754 58.100 0.115 0.000 1.091 135 Y CB 2.066 40.634 38.460 0.181 0.000 1.182 135 Y HN 0.403 nan 8.280 nan 0.000 0.450 136 P HA -0.013 nan 4.420 nan 0.000 0.268 136 P C 0.893 178.413 177.300 0.366 0.000 1.208 136 P CA 0.162 63.419 63.100 0.262 0.000 0.777 136 P CB 0.674 32.487 31.700 0.188 0.000 0.875 137 T N -1.831 112.903 114.554 0.300 0.000 3.051 137 T HA -0.053 4.297 4.350 0.000 0.000 0.269 137 T C 1.796 176.686 174.700 0.317 0.000 1.127 137 T CA 1.154 63.469 62.100 0.358 0.000 1.107 137 T CB -1.114 67.854 68.868 0.167 0.000 0.898 137 T HN 0.488 nan 8.240 nan 0.000 0.517 138 G N 0.013 108.967 108.800 0.256 0.000 2.777 138 G HA2 0.215 4.175 3.960 0.000 0.000 0.211 138 G HA3 0.215 4.175 3.960 0.000 0.000 0.211 138 G C 0.603 175.624 174.900 0.203 0.000 1.149 138 G CA 0.415 45.640 45.100 0.209 0.000 0.785 138 G HN 0.572 nan 8.290 nan 0.000 0.536 139 T N -0.874 113.825 114.554 0.242 0.000 2.905 139 T HA 0.727 5.077 4.350 0.000 0.000 0.283 139 T C -0.946 173.878 174.700 0.207 0.000 1.031 139 T CA 0.133 62.368 62.100 0.224 0.000 1.002 139 T CB 1.676 70.700 68.868 0.259 0.000 1.200 139 T HN 0.443 nan 8.240 nan 0.000 0.560 140 A N 0.766 123.674 122.820 0.147 0.000 2.587 140 A HA 0.762 5.082 4.320 0.000 0.000 0.293 140 A C -0.999 176.596 177.584 0.018 0.000 1.087 140 A CA -0.475 51.550 52.037 -0.020 0.000 0.692 140 A CB 1.363 20.341 19.000 -0.037 0.000 1.291 140 A HN 0.972 nan 8.150 nan 0.000 0.407 141 H N -0.560 118.256 119.070 -0.423 0.000 3.997 141 H HA 0.364 4.921 4.556 0.000 0.000 0.371 141 H C 0.586 175.732 175.328 -0.303 0.000 1.530 141 H CA -0.284 55.635 56.048 -0.215 0.000 1.082 141 H CB 0.647 30.170 29.762 -0.399 0.000 1.466 141 H HN 0.618 nan 8.280 nan 0.000 0.793 142 R N 0.120 120.195 120.500 -0.708 0.000 2.115 142 R HA -0.073 4.267 4.340 0.000 0.000 0.226 142 R C 1.984 178.160 176.300 -0.206 0.000 1.100 142 R CA 1.298 56.974 56.100 -0.707 0.000 0.980 142 R CB -0.375 29.388 30.300 -0.895 0.000 0.875 142 R HN 0.508 nan 8.270 nan 0.000 0.445 143 H N -0.397 118.577 119.070 -0.160 0.000 2.567 143 H HA 0.115 4.671 4.556 0.000 0.000 0.276 143 H C 0.855 176.059 175.328 -0.206 0.000 1.016 143 H CA 0.907 56.928 56.048 -0.045 0.000 1.186 143 H CB -0.108 29.542 29.762 -0.187 0.000 1.351 143 H HN 0.275 nan 8.280 nan 0.000 0.605 144 G N -0.272 108.116 108.800 -0.687 0.000 2.466 144 G HA2 0.181 4.141 3.960 0.000 0.000 0.218 144 G HA3 0.181 4.141 3.960 0.000 0.000 0.218 144 G C 0.257 174.683 174.900 -0.790 0.000 1.237 144 G CA 0.516 45.289 45.100 -0.544 0.000 0.954 144 G HN 1.389 nan 8.290 nan 0.000 0.580 145 G N -0.605 107.903 108.800 -0.488 0.000 2.301 145 G HA2 0.362 4.322 3.960 0.000 0.000 0.194 145 G HA3 0.362 4.322 3.960 0.000 0.000 0.194 145 G C -0.032 174.876 174.900 0.014 0.000 1.266 145 G CA 0.704 45.675 45.100 -0.215 0.000 1.210 145 G HN 2.022 nan 8.290 nan 0.000 0.524 149 T N 0.813 115.368 114.554 0.002 0.000 2.770 149 T HA 0.162 4.513 4.350 0.000 0.000 0.297 149 T C 1.566 176.243 174.700 -0.038 0.000 0.997 149 T CA -0.609 61.469 62.100 -0.035 0.000 0.949 149 T CB 1.627 70.462 68.868 -0.055 0.000 0.941 149 T HN 0.178 nan 8.240 nan 0.000 0.457 150 K N 1.956 122.325 120.400 -0.051 0.000 2.362 150 K HA -0.036 4.284 4.320 0.000 0.000 0.200 150 K C 1.046 177.690 176.600 0.072 0.000 1.046 150 K CA 1.144 57.426 56.287 -0.009 0.000 0.952 150 K CB 0.149 32.539 32.500 -0.182 0.000 0.753 150 K HN 0.324 nan 8.250 nan 0.000 0.466 151 E N 1.107 121.249 120.200 -0.097 0.000 2.482 151 E HA 0.070 4.420 4.350 0.000 0.000 0.196 151 E C 0.080 176.623 176.600 -0.095 0.000 1.047 151 E CA 0.377 56.678 56.400 -0.164 0.000 0.869 151 E CB 0.019 29.362 29.700 -0.595 0.000 0.836 151 E HN 0.358 nan 8.360 nan 0.000 0.520 152 I N 1.580 122.114 120.570 -0.059 0.000 2.268 152 I HA 0.039 4.209 4.170 0.000 0.000 0.298 152 I C 0.455 176.554 176.117 -0.030 0.000 1.185 152 I CA -0.006 61.268 61.300 -0.044 0.000 1.548 152 I CB -0.069 37.903 38.000 -0.048 0.000 1.492 152 I HN -0.041 nan 8.210 nan 0.000 0.711 153 T N 3.159 117.690 114.554 -0.038 0.000 2.724 153 T HA 0.349 4.699 4.350 0.000 0.000 0.274 153 T C -0.097 174.570 174.700 -0.055 0.000 0.984 153 T CA -0.579 61.486 62.100 -0.058 0.000 1.024 153 T CB 1.117 69.910 68.868 -0.125 0.000 1.320 153 T HN 0.426 nan 8.240 nan 0.000 0.555 154 E N 1.459 121.622 120.200 -0.062 0.000 2.418 154 E HA 0.131 4.481 4.350 0.000 0.000 0.261 154 E C 0.108 176.690 176.600 -0.029 0.000 1.070 154 E CA 0.264 56.640 56.400 -0.040 0.000 0.931 154 E CB 0.116 29.794 29.700 -0.038 0.000 0.954 154 E HN 0.690 nan 8.360 nan 0.000 0.439 155 N N -0.192 118.499 118.700 -0.016 0.000 2.776 155 N HA -0.182 4.558 4.740 0.000 0.000 0.249 155 N C -1.232 174.277 175.510 -0.002 0.000 1.111 155 N CA 0.953 54.000 53.050 -0.005 0.000 0.711 155 N CB -1.101 37.387 38.487 0.001 0.000 1.065 155 N HN 0.316 nan 8.380 nan 0.000 0.556 156 V N -4.134 115.776 119.914 -0.007 0.000 3.074 156 V HA 0.898 5.018 4.120 0.000 0.000 0.314 156 V C 0.261 176.348 176.094 -0.011 0.000 1.117 156 V CA -0.323 61.978 62.300 0.002 0.000 1.014 156 V CB 2.286 34.113 31.823 0.006 0.000 1.057 156 V HN 0.067 nan 8.190 nan 0.000 0.438 157 T N 2.149 116.701 114.554 -0.004 0.000 2.786 157 T HA 0.624 4.974 4.350 0.000 0.000 0.283 157 T C -0.414 174.233 174.700 -0.089 0.000 0.992 157 T CA -0.331 61.721 62.100 -0.081 0.000 0.954 157 T CB 1.295 70.091 68.868 -0.120 0.000 0.934 157 T HN 0.740 nan 8.240 nan 0.000 0.440 158 V N 4.872 124.713 119.914 -0.121 0.000 2.432 158 V HA 0.272 4.393 4.120 0.000 0.000 0.275 158 V C 0.125 176.124 176.094 -0.158 0.000 1.043 158 V CA -0.751 61.514 62.300 -0.059 0.000 0.925 158 V CB 0.523 32.319 31.823 -0.046 0.000 0.985 158 V HN 0.835 nan 8.190 nan 0.000 0.466 159 H N 5.958 125.048 119.070 0.033 0.000 2.519 159 H HA 0.531 5.087 4.556 0.000 0.000 0.316 159 H C -0.770 174.558 175.328 0.000 0.000 1.065 159 H CA -0.390 55.672 56.048 0.022 0.000 1.264 159 H CB 1.663 31.455 29.762 0.049 0.000 1.413 159 H HN 0.414 nan 8.280 nan 0.000 0.465 160 L N 5.871 127.124 121.223 0.051 0.000 2.362 160 L HA 0.328 4.668 4.340 0.000 0.000 0.275 160 L C -2.336 174.494 176.870 -0.067 0.000 0.998 160 L CA -2.207 52.632 54.840 -0.002 0.000 0.820 160 L CB 2.597 44.642 42.059 -0.023 0.000 1.270 160 L HN 0.384 nan 8.230 nan 0.000 0.415 161 P HA 0.102 nan 4.420 nan 0.000 0.276 161 P C -0.654 176.295 177.300 -0.584 0.000 1.230 161 P CA -0.182 62.706 63.100 -0.353 0.000 0.776 161 P CB 1.353 32.811 31.700 -0.403 0.000 0.888 162 V N 4.602 124.167 119.914 -0.583 0.000 2.439 162 V HA 0.201 4.322 4.120 0.000 0.000 0.282 162 V C 0.848 176.517 176.094 -0.707 0.000 1.039 162 V CA 0.192 62.213 62.300 -0.466 0.000 0.913 162 V CB 0.440 32.114 31.823 -0.248 0.000 0.983 162 V HN 0.452 nan 8.190 nan 0.000 0.460 163 F N 0.632 120.565 119.950 -0.028 0.000 2.680 163 F HA 0.322 4.849 4.527 0.000 0.000 0.290 163 F C 1.089 176.883 175.800 -0.011 0.000 1.114 163 F CA -0.136 57.853 58.000 -0.019 0.000 1.333 163 F CB 0.437 39.432 39.000 -0.009 0.000 1.091 163 F HN 0.350 nan 8.300 nan 0.000 0.606 164 Q N 0.841 120.722 119.800 0.134 0.000 2.348 164 Q HA 0.212 4.552 4.340 0.000 0.000 0.271 164 Q C -0.246 175.754 176.000 0.000 0.000 1.067 164 Q CA -0.727 55.125 55.803 0.081 0.000 0.839 164 Q CB 1.506 30.306 28.738 0.103 0.000 1.354 164 Q HN 0.067 nan 8.270 nan 0.000 0.447 165 E N 0.280 120.489 120.200 0.015 0.000 2.568 165 E HA -0.002 4.348 4.350 0.000 0.000 0.262 165 E C 0.734 177.167 176.600 -0.278 0.000 0.961 165 E CA 1.491 57.869 56.400 -0.037 0.000 0.945 165 E CB 0.293 30.069 29.700 0.125 0.000 0.924 165 E HN 0.865 nan 8.360 nan 0.000 0.467 166 G N 2.869 111.287 108.800 -0.637 0.000 2.189 166 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 166 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 166 G C 0.932 175.451 174.900 -0.636 0.000 0.975 166 G CA 0.866 45.168 45.100 -1.331 0.000 0.644 166 G HN 1.298 nan 8.290 nan 0.000 0.537 167 A N -1.636 121.001 122.820 -0.305 0.000 1.344 167 A HA -0.149 4.171 4.320 0.000 0.000 0.222 167 A C 1.279 178.848 177.584 -0.025 0.000 0.391 167 A CA 2.079 54.038 52.037 -0.129 0.000 1.096 167 A CB -1.558 17.372 19.000 -0.117 0.000 1.468 167 A HN 2.220 nan 8.150 nan 0.000 0.722 168 L N -2.188 119.020 121.223 -0.025 0.000 3.222 168 L HA -0.099 4.241 4.340 0.000 0.000 0.700 168 L C -0.314 176.647 176.870 0.152 0.000 1.229 168 L CA 0.412 55.305 54.840 0.089 0.000 1.229 168 L CB -1.330 40.802 42.059 0.122 0.000 1.842 168 L HN 1.244 nan 8.230 nan 0.000 0.905 169 L N 2.354 123.670 121.223 0.155 0.000 2.276 169 L HA 0.878 5.218 4.340 0.000 0.000 0.286 169 L C 0.419 177.439 176.870 0.250 0.000 1.061 169 L CA 0.781 55.733 54.840 0.186 0.000 0.807 169 L CB 1.407 43.554 42.059 0.147 0.000 1.177 169 L HN 0.359 nan 8.230 nan 0.000 0.429 170 A N 5.926 128.902 122.820 0.259 0.000 2.454 170 A HA 0.861 5.181 4.320 0.000 0.000 0.302 170 A C -1.651 175.996 177.584 0.105 0.000 1.079 170 A CA -0.620 51.536 52.037 0.198 0.000 0.731 170 A CB 1.466 20.506 19.000 0.068 0.000 1.299 170 A HN 0.900 nan 8.150 nan 0.000 0.413 171 L N 0.906 122.114 121.223 -0.025 0.000 2.505 171 L HA 0.801 5.141 4.340 0.000 0.000 0.259 171 L C -0.127 176.712 176.870 -0.052 0.000 0.952 171 L CA 0.339 55.088 54.840 -0.152 0.000 0.840 171 L CB 2.149 43.831 42.059 -0.628 0.000 1.358 171 L HN 1.445 nan 8.230 nan 0.000 0.409 172 G N 1.581 110.361 108.800 -0.033 0.000 2.364 172 G HA2 0.305 4.265 3.960 0.000 0.000 0.286 172 G HA3 0.305 4.265 3.960 0.000 0.000 0.286 172 G C -1.031 173.849 174.900 -0.033 0.000 1.241 172 G CA 0.163 45.257 45.100 -0.009 0.000 0.887 172 G HN 0.840 nan 8.290 nan 0.000 0.484 173 D N -0.931 119.461 120.400 -0.014 0.000 2.746 173 D HA -0.104 4.536 4.640 0.000 0.000 0.241 173 D C 0.153 176.302 176.300 -0.252 0.000 1.140 173 D CA 0.864 54.836 54.000 -0.047 0.000 0.707 173 D CB -1.153 39.651 40.800 0.005 0.000 1.034 173 D HN 0.622 nan 8.370 nan 0.000 0.423 174 V N 1.902 121.715 119.914 -0.168 0.000 2.607 174 V HA 0.462 4.582 4.120 0.000 0.000 0.289 174 V C 0.795 176.795 176.094 -0.158 0.000 1.053 174 V CA -0.088 62.086 62.300 -0.211 0.000 0.996 174 V CB 1.501 33.281 31.823 -0.071 0.000 0.995 174 V HN 0.377 nan 8.190 nan 0.000 0.476 175 H N 1.669 120.758 119.070 0.031 0.000 2.679 175 H HA 0.591 5.147 4.556 0.000 0.000 0.367 175 H C 0.734 176.084 175.328 0.037 0.000 1.162 175 H CA -0.395 55.674 56.048 0.034 0.000 1.181 175 H CB 1.963 31.747 29.762 0.036 0.000 1.693 175 H HN 0.646 nan 8.280 nan 0.000 0.538 176 A N 1.564 124.487 122.820 0.173 0.000 1.970 176 A HA 0.079 4.399 4.320 0.000 0.000 0.216 176 A C 0.988 178.649 177.584 0.129 0.000 1.170 176 A CA 1.593 53.694 52.037 0.107 0.000 0.645 176 A CB 0.249 19.292 19.000 0.072 0.000 0.816 176 A HN 0.594 nan 8.150 nan 0.000 0.447 180 D N 0.091 120.442 120.400 -0.082 0.000 2.533 180 D HA 0.408 5.048 4.640 0.000 0.000 0.236 180 D C 1.480 177.754 176.300 -0.043 0.000 1.137 180 D CA 2.294 56.259 54.000 -0.059 0.000 0.867 180 D CB 1.126 41.895 40.800 -0.053 0.000 1.170 180 D HN 1.506 nan 8.370 nan 0.000 0.474 181 G N 2.683 111.465 108.800 -0.029 0.000 2.313 181 G HA2 -0.324 3.636 3.960 0.000 0.000 0.215 181 G HA3 -0.324 3.636 3.960 0.000 0.000 0.215 181 G C 0.484 175.377 174.900 -0.013 0.000 1.023 181 G CA 0.203 45.291 45.100 -0.019 0.000 0.626 181 G HN 0.670 nan 8.290 nan 0.000 0.503 182 E N -0.043 120.140 120.200 -0.028 0.000 2.269 182 E HA -0.273 4.077 4.350 0.000 0.000 0.223 182 E C 1.644 178.233 176.600 -0.017 0.000 1.244 182 E CA 0.691 57.072 56.400 -0.032 0.000 0.713 182 E CB -1.243 28.451 29.700 -0.011 0.000 1.178 182 E HN 1.587 nan 8.360 nan 0.000 0.370 183 V N -2.314 117.586 119.914 -0.024 0.000 2.594 183 V HA -0.271 3.849 4.120 0.000 0.000 0.253 183 V C 2.182 178.284 176.094 0.013 0.000 1.069 183 V CA 1.786 64.082 62.300 -0.006 0.000 1.082 183 V CB -0.992 30.820 31.823 -0.018 0.000 0.680 183 V HN 0.726 nan 8.190 nan 0.000 0.469 184 C N -2.477 116.826 119.300 0.004 0.000 2.791 184 C HA 0.663 5.123 4.460 0.000 0.000 0.270 184 C C 1.793 176.825 174.990 0.069 0.000 1.257 184 C CA 0.289 59.327 59.018 0.033 0.000 1.699 184 C CB -0.364 27.378 27.740 0.004 0.000 1.904 184 C HN 0.761 nan 8.230 nan 0.000 0.603 185 V N 0.671 120.619 119.914 0.057 0.000 0.352 185 V HA -0.068 4.053 4.120 0.000 0.000 0.092 185 V C 0.326 176.437 176.094 0.029 0.000 2.834 185 V CA 1.701 64.053 62.300 0.087 0.000 3.862 185 V CB -1.664 30.268 31.823 0.181 0.000 1.106 185 V HN 1.146 nan 8.190 nan 0.000 1.166 186 S N 0.030 115.712 115.700 -0.030 0.000 2.599 186 S HA 0.967 5.437 4.470 0.000 0.000 0.294 186 S C -0.252 174.244 174.600 -0.174 0.000 1.094 186 S CA 0.278 58.428 58.200 -0.084 0.000 0.931 186 S CB 2.308 65.466 63.200 -0.069 0.000 1.093 186 S HN 1.909 nan 8.310 nan 0.000 0.488 187 A N 0.115 122.716 122.820 -0.366 0.000 3.068 187 A HA 0.666 4.986 4.320 0.000 0.000 0.229 187 A C 0.254 177.690 177.584 -0.248 0.000 1.561 187 A CA -0.443 51.338 52.037 -0.427 0.000 0.876 187 A CB -0.141 18.320 19.000 -0.898 0.000 1.700 187 A HN 1.367 nan 8.150 nan 0.000 0.535 188 C N 1.965 121.173 119.300 -0.154 0.000 2.423 188 C HA 0.327 4.787 4.460 0.000 0.000 0.378 188 C C -0.068 174.959 174.990 0.062 0.000 1.068 188 C CA -0.802 58.209 59.018 -0.012 0.000 1.371 188 C CB -2.602 25.161 27.740 0.038 0.000 1.856 188 C HN 0.529 nan 8.230 nan 0.000 0.523 189 E N 3.369 123.610 120.200 0.068 0.000 2.360 189 E HA 0.414 4.764 4.350 0.000 0.000 0.269 189 E C 0.043 176.713 176.600 0.117 0.000 1.022 189 E CA 0.162 56.660 56.400 0.163 0.000 0.887 189 E CB 1.339 31.110 29.700 0.118 0.000 0.990 189 E HN 0.701 nan 8.360 nan 0.000 0.426 190 V N -0.576 119.410 119.914 0.121 0.000 3.012 190 V HA 0.558 4.678 4.120 0.000 0.000 0.307 190 V C -2.765 173.364 176.094 0.058 0.000 1.166 190 V CA -2.464 59.880 62.300 0.073 0.000 0.974 190 V CB 2.123 33.982 31.823 0.060 0.000 1.040 190 V HN 0.416 nan 8.190 nan 0.000 0.428 191 P HA 0.694 nan 4.420 nan 0.000 0.274 191 P C -0.460 176.858 177.300 0.030 0.000 1.231 191 P CA 0.178 63.301 63.100 0.039 0.000 0.790 191 P CB 1.706 33.427 31.700 0.035 0.000 0.951 192 A N 1.807 124.644 122.820 0.029 0.000 2.581 192 A HA 0.614 4.934 4.320 0.000 0.000 0.290 192 A C -1.299 176.305 177.584 0.034 0.000 1.119 192 A CA -0.750 51.301 52.037 0.023 0.000 0.670 192 A CB 1.202 20.210 19.000 0.014 0.000 1.280 192 A HN 0.420 nan 8.150 nan 0.000 0.425 193 K N 0.175 120.593 120.400 0.030 0.000 2.182 193 K HA 0.664 4.984 4.320 0.000 0.000 0.262 193 K C -1.502 175.128 176.600 0.051 0.000 0.957 193 K CA -0.651 55.664 56.287 0.047 0.000 0.842 193 K CB 2.210 34.729 32.500 0.032 0.000 1.099 193 K HN 0.352 nan 8.250 nan 0.000 0.438 194 V N 2.972 122.941 119.914 0.091 0.000 2.419 194 V HA 0.165 4.285 4.120 0.000 0.000 0.287 194 V C -0.529 175.647 176.094 0.135 0.000 1.017 194 V CA -1.022 61.325 62.300 0.078 0.000 0.844 194 V CB 1.577 33.422 31.823 0.037 0.000 1.011 194 V HN 0.479 nan 8.190 nan 0.000 0.429 195 V N 6.138 126.104 119.914 0.086 0.000 2.432 195 V HA 0.548 4.668 4.120 0.000 0.000 0.271 195 V C 0.170 176.315 176.094 0.085 0.000 1.046 195 V CA -0.257 62.099 62.300 0.094 0.000 0.945 195 V CB 1.503 33.357 31.823 0.051 0.000 0.992 195 V HN 0.749 nan 8.190 nan 0.000 0.471 196 V N 2.073 122.063 119.914 0.127 0.000 2.914 196 V HA 0.745 4.865 4.120 0.000 0.000 0.314 196 V C -0.648 175.497 176.094 0.085 0.000 1.084 196 V CA -0.832 61.521 62.300 0.089 0.000 0.963 196 V CB 2.099 33.976 31.823 0.090 0.000 1.025 196 V HN 0.867 nan 8.190 nan 0.000 0.432 197 E N 2.309 122.538 120.200 0.049 0.000 2.165 197 E HA 0.643 4.993 4.350 0.000 0.000 0.266 197 E C -1.347 175.272 176.600 0.031 0.000 0.889 197 E CA -0.769 55.656 56.400 0.042 0.000 0.756 197 E CB 1.748 31.464 29.700 0.027 0.000 1.131 197 E HN 0.790 nan 8.360 nan 0.000 0.411 198 I N 3.872 124.468 120.570 0.043 0.000 2.392 198 I HA 0.380 4.550 4.170 0.000 0.000 0.295 198 I C 0.102 176.231 176.117 0.019 0.000 0.985 198 I CA -0.367 60.950 61.300 0.028 0.000 1.221 198 I CB 1.409 39.437 38.000 0.047 0.000 1.366 198 I HN 0.554 nan 8.210 nan 0.000 0.467 199 D N 3.381 123.780 120.400 -0.002 0.000 2.752 199 D HA 0.598 5.239 4.640 0.000 0.000 0.313 199 D C -1.685 174.608 176.300 -0.012 0.000 1.225 199 D CA -0.239 53.762 54.000 0.002 0.000 0.976 199 D CB 2.778 43.582 40.800 0.007 0.000 1.443 199 D HN 0.248 nan 8.370 nan 0.000 0.515 200 V N -0.120 119.792 119.914 -0.003 0.000 3.049 200 V HA 0.740 4.860 4.120 0.000 0.000 0.309 200 V C -1.471 174.627 176.094 0.006 0.000 1.148 200 V CA -0.180 62.115 62.300 -0.009 0.000 0.990 200 V CB 2.022 33.834 31.823 -0.017 0.000 1.039 200 V HN 0.552 nan 8.190 nan 0.000 0.430 201 S N 3.898 119.601 115.700 0.005 0.000 2.541 201 S HA 0.539 5.009 4.470 0.000 0.000 0.280 201 S C 0.159 174.753 174.600 -0.011 0.000 1.112 201 S CA -0.746 57.462 58.200 0.013 0.000 0.925 201 S CB 2.059 65.289 63.200 0.049 0.000 1.067 201 S HN 0.775 nan 8.310 nan 0.000 0.479 202 K N 1.497 121.888 120.400 -0.015 0.000 2.432 202 K HA 0.131 4.451 4.320 0.000 0.000 0.196 202 K C -0.077 176.500 176.600 -0.039 0.000 1.038 202 K CA 0.375 56.645 56.287 -0.029 0.000 0.986 202 K CB -0.113 32.373 32.500 -0.024 0.000 0.782 202 K HN 0.594 nan 8.250 nan 0.000 0.485 203 E N 1.930 122.110 120.200 -0.034 0.000 2.366 203 E HA -0.026 4.324 4.350 0.000 0.000 0.266 203 E C -0.108 176.459 176.600 -0.056 0.000 1.015 203 E CA 0.186 56.558 56.400 -0.046 0.000 0.906 203 E CB 0.508 30.180 29.700 -0.048 0.000 0.979 203 E HN 0.153 nan 8.360 nan 0.000 0.443 204 E N 3.396 123.556 120.200 -0.067 0.000 2.313 204 E HA 0.304 4.655 4.350 0.000 0.000 0.276 204 E C -0.198 176.363 176.600 -0.066 0.000 1.031 204 E CA -0.337 56.014 56.400 -0.082 0.000 0.857 204 E CB 0.533 30.184 29.700 -0.082 0.000 1.040 204 E HN 0.466 nan 8.360 nan 0.000 0.408 205 I N 0.723 121.250 120.570 -0.073 0.000 2.934 205 I HA 0.408 4.578 4.170 0.000 0.000 0.306 205 I C 0.338 176.421 176.117 -0.057 0.000 1.110 205 I CA -0.989 60.293 61.300 -0.030 0.000 1.019 205 I CB 2.182 40.184 38.000 0.004 0.000 1.227 205 I HN 0.461 nan 8.210 nan 0.000 0.434 206 K N 2.412 122.802 120.400 -0.016 0.000 2.108 206 K HA 0.193 4.513 4.320 0.000 0.000 0.204 206 K C -0.314 176.125 176.600 -0.269 0.000 1.036 206 K CA 0.526 56.739 56.287 -0.122 0.000 0.965 206 K CB 0.137 32.611 32.500 -0.044 0.000 0.804 206 K HN 0.665 nan 8.250 nan 0.000 0.454 207 W N 1.224 122.520 121.300 -0.007 0.000 2.576 207 W HA 0.357 5.017 4.660 0.000 0.000 0.360 207 W C -2.215 174.290 176.519 -0.024 0.000 1.109 207 W CA -2.371 54.953 57.345 -0.035 0.000 1.237 207 W CB 0.517 29.944 29.460 -0.055 0.000 1.369 207 W HN 0.008 nan 8.180 nan 0.000 0.609 208 P HA 0.059 nan 4.420 nan 0.000 0.268 208 P C -0.862 176.526 177.300 0.146 0.000 1.205 208 P CA 0.098 63.283 63.100 0.142 0.000 0.771 208 P CB 0.455 32.211 31.700 0.093 0.000 0.858 209 V N 3.562 123.570 119.914 0.156 0.000 2.604 209 V HA 0.333 4.454 4.120 0.000 0.000 0.305 209 V C 0.002 176.246 176.094 0.250 0.000 1.043 209 V CA -0.738 61.656 62.300 0.156 0.000 0.888 209 V CB 2.297 34.160 31.823 0.067 0.000 0.995 209 V HN 0.186 nan 8.190 nan 0.000 0.429 210 V N 3.391 123.448 119.914 0.239 0.000 2.370 210 V HA 0.403 4.523 4.120 0.000 0.000 0.283 210 V C 0.042 176.317 176.094 0.301 0.000 1.023 210 V CA -0.447 61.995 62.300 0.236 0.000 0.857 210 V CB 1.547 33.443 31.823 0.121 0.000 0.985 210 V HN 0.961 nan 8.190 nan 0.000 0.443 211 E N 3.563 123.929 120.200 0.277 0.000 2.092 211 E HA 0.452 4.802 4.350 0.000 0.000 0.271 211 E C -0.003 176.642 176.600 0.076 0.000 0.919 211 E CA -0.379 56.121 56.400 0.167 0.000 0.760 211 E CB 1.279 31.165 29.700 0.309 0.000 1.106 211 E HN 0.874 nan 8.360 nan 0.000 0.408 212 T N 1.012 115.589 114.554 0.039 0.000 2.880 212 T HA 0.143 4.494 4.350 0.000 0.000 0.279 212 T C 1.360 176.049 174.700 -0.018 0.000 0.990 212 T CA -0.559 61.570 62.100 0.047 0.000 0.938 212 T CB 0.772 69.723 68.868 0.138 0.000 1.206 212 T HN 0.537 nan 8.240 nan 0.000 0.573 213 N N 0.885 119.588 118.700 0.006 0.000 2.364 213 N HA -0.128 4.612 4.740 0.000 0.000 0.183 213 N C 0.520 176.019 175.510 -0.019 0.000 1.022 213 N CA 1.529 54.578 53.050 -0.003 0.000 0.883 213 N CB -0.381 38.117 38.487 0.017 0.000 0.965 213 N HN 0.867 nan 8.380 nan 0.000 0.438 214 D N -1.570 118.815 120.400 -0.025 0.000 2.516 214 D HA 0.380 5.020 4.640 0.000 0.000 0.241 214 D C 0.027 176.271 176.300 -0.093 0.000 1.246 214 D CA -0.341 53.643 54.000 -0.026 0.000 0.808 214 D CB 0.202 41.021 40.800 0.032 0.000 1.147 214 D HN 0.317 nan 8.370 nan 0.000 0.527 215 A N -0.448 122.264 122.820 -0.179 0.000 2.602 215 A HA 0.668 4.988 4.320 0.000 0.000 0.290 215 A C -2.057 175.257 177.584 -0.450 0.000 1.114 215 A CA -0.867 50.994 52.037 -0.293 0.000 0.683 215 A CB 1.056 19.843 19.000 -0.355 0.000 1.281 215 A HN 0.031 nan 8.150 nan 0.000 0.416 216 Y N -0.530 119.661 120.300 -0.181 0.000 2.377 216 Y HA 0.599 5.149 4.550 0.000 0.000 0.339 216 Y C -1.063 174.638 175.900 -0.332 0.000 1.011 216 Y CA -0.111 57.890 58.100 -0.165 0.000 1.093 216 Y CB 1.625 39.931 38.460 -0.258 0.000 1.201 216 Y HN 0.528 nan 8.280 nan 0.000 0.455 217 Y N 3.378 123.700 120.300 0.038 0.000 2.334 217 Y HA 0.476 5.026 4.550 0.000 0.000 0.336 217 Y C -0.146 175.729 175.900 -0.042 0.000 0.960 217 Y CA -0.949 57.141 58.100 -0.017 0.000 1.164 217 Y CB 0.870 39.326 38.460 -0.006 0.000 1.155 217 Y HN 0.416 nan 8.280 nan 0.000 0.478 218 I N 5.319 125.894 120.570 0.008 0.000 2.395 218 I HA 0.251 4.421 4.170 0.000 0.000 0.289 218 I C -0.429 175.683 176.117 -0.008 0.000 1.023 218 I CA -0.188 61.098 61.300 -0.023 0.000 1.350 218 I CB 0.742 38.681 38.000 -0.102 0.000 1.409 218 I HN 0.468 nan 8.210 nan 0.000 0.507 219 I N 7.089 127.662 120.570 0.005 0.000 2.382 219 I HA 0.297 4.468 4.170 0.000 0.000 0.285 219 I C -0.562 175.462 176.117 -0.155 0.000 1.007 219 I CA -0.434 60.840 61.300 -0.044 0.000 1.142 219 I CB 1.710 39.715 38.000 0.010 0.000 1.289 219 I HN 0.195 nan 8.210 nan 0.000 0.453 220 V N 5.120 124.803 119.914 -0.385 0.000 2.417 220 V HA 0.444 4.564 4.120 0.000 0.000 0.291 220 V C -0.187 175.584 176.094 -0.537 0.000 1.024 220 V CA -0.313 61.446 62.300 -0.902 0.000 0.861 220 V CB 1.983 33.124 31.823 -1.137 0.000 0.985 220 V HN 0.707 nan 8.190 nan 0.000 0.436 221 S N 6.671 122.109 115.700 -0.436 0.000 2.566 221 S HA 0.743 5.213 4.470 0.000 0.000 0.324 221 S C -0.640 173.982 174.600 0.036 0.000 1.081 221 S CA -0.433 57.710 58.200 -0.095 0.000 1.105 221 S CB 0.731 63.956 63.200 0.041 0.000 0.981 221 S HN 0.495 nan 8.310 nan 0.000 0.464 222 L N 3.479 124.717 121.223 0.025 0.000 2.350 222 L HA 0.438 4.778 4.340 0.000 0.000 0.260 222 L C -1.895 175.041 176.870 0.109 0.000 1.015 222 L CA -2.670 52.250 54.840 0.133 0.000 0.821 222 L CB 2.400 44.509 42.059 0.083 0.000 1.370 222 L HN 0.286 nan 8.230 nan 0.000 0.416 223 P HA -0.163 nan 4.420 nan 0.000 0.217 223 P C -0.573 176.765 177.300 0.064 0.000 1.151 223 P CA 1.381 64.539 63.100 0.096 0.000 0.849 223 P CB 0.030 31.786 31.700 0.094 0.000 0.787 224 D N -1.418 119.014 120.400 0.053 0.000 2.375 224 D HA 0.068 4.708 4.640 0.000 0.000 0.247 224 D C 0.740 177.051 176.300 0.019 0.000 1.061 224 D CA -0.735 53.286 54.000 0.034 0.000 0.834 224 D CB 1.716 42.536 40.800 0.032 0.000 1.247 224 D HN -0.197 nan 8.370 nan 0.000 0.489 225 I N 2.464 123.040 120.570 0.011 0.000 2.423 225 I HA -0.217 3.953 4.170 0.000 0.000 0.254 225 I C 2.084 178.195 176.117 -0.010 0.000 1.151 225 I CA 1.514 62.811 61.300 -0.005 0.000 1.421 225 I CB -0.432 37.566 38.000 -0.003 0.000 1.079 225 I HN 0.653 nan 8.210 nan 0.000 0.431 226 E N -0.125 120.076 120.200 0.001 0.000 2.051 226 E HA -0.238 4.112 4.350 0.000 0.000 0.192 226 E C 2.172 178.773 176.600 0.001 0.000 0.991 226 E CA 1.563 57.965 56.400 0.004 0.000 0.799 226 E CB -0.005 29.702 29.700 0.012 0.000 0.748 226 E HN 0.482 nan 8.360 nan 0.000 0.449 227 E N -0.462 119.742 120.200 0.007 0.000 2.110 227 E HA -0.161 4.189 4.350 0.000 0.000 0.193 227 E C 1.869 178.452 176.600 -0.029 0.000 0.988 227 E CA 0.780 57.186 56.400 0.010 0.000 0.804 227 E CB -0.369 29.352 29.700 0.035 0.000 0.745 227 E HN 0.528 nan 8.360 nan 0.000 0.458 228 A N 0.531 123.317 122.820 -0.057 0.000 1.908 228 A HA -0.115 4.205 4.320 0.000 0.000 0.218 228 A C 2.316 179.821 177.584 -0.132 0.000 1.181 228 A CA 1.618 53.572 52.037 -0.139 0.000 0.627 228 A CB -0.621 18.299 19.000 -0.132 0.000 0.818 228 A HN 0.419 nan 8.150 nan 0.000 0.445 229 L N -0.912 120.268 121.223 -0.072 0.000 2.093 229 L HA -0.176 4.164 4.340 0.000 0.000 0.208 229 L C 2.605 179.455 176.870 -0.033 0.000 1.085 229 L CA 1.857 56.666 54.840 -0.051 0.000 0.755 229 L CB -0.359 41.685 42.059 -0.025 0.000 0.904 229 L HN 0.445 nan 8.230 nan 0.000 0.435 230 K N 0.257 120.647 120.400 -0.017 0.000 2.025 230 K HA -0.248 4.072 4.320 0.000 0.000 0.207 230 K C 2.115 178.720 176.600 0.007 0.000 1.049 230 K CA 1.571 57.865 56.287 0.012 0.000 0.933 230 K CB 0.080 32.596 32.500 0.028 0.000 0.714 230 K HN 0.063 nan 8.250 nan 0.000 0.438 231 E N 0.331 120.511 120.200 -0.034 0.000 2.106 231 E HA -0.136 4.214 4.350 0.000 0.000 0.192 231 E C 1.762 178.309 176.600 -0.088 0.000 0.984 231 E CA 1.024 57.398 56.400 -0.042 0.000 0.806 231 E CB -0.283 29.351 29.700 -0.110 0.000 0.750 231 E HN 0.144 nan 8.360 nan 0.000 0.458 232 V N -0.049 119.767 119.914 -0.162 0.000 2.427 232 V HA -0.224 3.896 4.120 0.000 0.000 0.248 232 V C 1.973 178.043 176.094 -0.040 0.000 1.051 232 V CA 2.369 64.579 62.300 -0.150 0.000 1.048 232 V CB -0.551 31.168 31.823 -0.174 0.000 0.666 232 V HN 0.427 nan 8.190 nan 0.000 0.456 233 T N -0.166 114.383 114.554 -0.008 0.000 2.708 233 T HA -0.222 4.128 4.350 0.000 0.000 0.266 233 T C 1.963 176.706 174.700 0.072 0.000 1.037 233 T CA 1.944 64.064 62.100 0.034 0.000 1.146 233 T CB -0.303 68.599 68.868 0.057 0.000 0.865 233 T HN 0.457 nan 8.240 nan 0.000 0.435 234 R N 0.870 121.434 120.500 0.108 0.000 2.073 234 R HA -0.112 4.228 4.340 0.000 0.000 0.234 234 R C 2.355 178.853 176.300 0.329 0.000 1.134 234 R CA 1.369 57.601 56.100 0.221 0.000 0.952 234 R CB -0.077 30.368 30.300 0.241 0.000 0.850 234 R HN 0.270 nan 8.270 nan 0.000 0.433 235 E N -0.274 120.071 120.200 0.241 0.000 2.110 235 E HA -0.147 4.204 4.350 0.000 0.000 0.193 235 E C 1.925 178.675 176.600 0.249 0.000 0.988 235 E CA 1.624 58.187 56.400 0.271 0.000 0.804 235 E CB -0.241 29.568 29.700 0.182 0.000 0.745 235 E HN 0.394 nan 8.360 nan 0.000 0.458 236 T N 0.988 115.622 114.554 0.134 0.000 2.737 236 T HA -0.074 4.276 4.350 0.000 0.000 0.265 236 T C 2.149 176.929 174.700 0.133 0.000 1.038 236 T CA 1.115 63.270 62.100 0.091 0.000 1.144 236 T CB -0.112 68.763 68.868 0.010 0.000 0.866 236 T HN -0.028 nan 8.240 nan 0.000 0.434 237 V N -0.308 119.627 119.914 0.035 0.000 2.358 237 V HA -0.138 3.982 4.120 0.000 0.000 0.246 237 V C 2.043 178.070 176.094 -0.111 0.000 1.047 237 V CA 1.308 63.504 62.300 -0.172 0.000 1.035 237 V CB -0.734 30.773 31.823 -0.527 0.000 0.658 237 V HN 0.596 nan 8.190 nan 0.000 0.452 238 W N -0.883 120.510 121.300 0.154 0.000 2.363 238 W HA -0.157 4.503 4.660 0.000 0.000 0.296 238 W C 2.358 178.968 176.519 0.152 0.000 1.212 238 W CA 1.201 58.660 57.345 0.191 0.000 1.260 238 W CB -0.463 29.116 29.460 0.198 0.000 1.131 238 W HN 0.232 nan 8.180 nan 0.000 0.530 239 F N 0.780 120.874 119.950 0.241 0.000 2.069 239 F HA -0.250 4.277 4.527 0.000 0.000 0.298 239 F C 2.095 177.960 175.800 0.109 0.000 1.113 239 F CA 2.076 60.142 58.000 0.110 0.000 1.214 239 F CB -0.621 38.407 39.000 0.047 0.000 0.978 239 F HN -0.251 nan 8.300 nan 0.000 0.474 240 I N -0.041 120.731 120.570 0.338 0.000 2.179 240 I HA -0.302 3.869 4.170 0.000 0.000 0.242 240 I C 2.556 178.733 176.117 0.100 0.000 1.088 240 I CA 1.300 62.750 61.300 0.249 0.000 1.357 240 I CB -0.757 37.324 38.000 0.135 0.000 1.051 240 I HN 0.269 nan 8.210 nan 0.000 0.409 241 Q N 1.564 121.389 119.800 0.041 0.000 2.112 241 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 241 Q C 2.309 178.362 176.000 0.089 0.000 0.987 241 Q CA 1.957 57.776 55.803 0.028 0.000 0.858 241 Q CB -0.087 28.640 28.738 -0.020 0.000 0.905 241 Q HN 0.481 nan 8.270 nan 0.000 0.420 242 R N -0.682 119.879 120.500 0.102 0.000 2.075 242 R HA 0.019 4.359 4.340 0.000 0.000 0.226 242 R C 2.488 178.745 176.300 -0.070 0.000 1.114 242 R CA 1.118 57.242 56.100 0.041 0.000 0.972 242 R CB -0.159 30.161 30.300 0.033 0.000 0.869 242 R HN 0.098 nan 8.270 nan 0.000 0.437 243 R N 0.888 121.286 120.500 -0.171 0.000 2.236 243 R HA 0.002 4.342 4.340 0.000 0.000 0.208 243 R C 1.119 177.406 176.300 -0.020 0.000 1.036 243 R CA 1.087 57.047 56.100 -0.234 0.000 1.001 243 R CB 0.319 30.261 30.300 -0.597 0.000 0.896 243 R HN 0.032 nan 8.270 nan 0.000 0.464 244 K N -0.967 119.475 120.400 0.070 0.000 2.355 244 K HA 0.126 4.446 4.320 0.000 0.000 0.198 244 K C -0.361 176.265 176.600 0.043 0.000 1.039 244 K CA 0.404 56.744 56.287 0.088 0.000 1.075 244 K CB 1.101 33.658 32.500 0.095 0.000 0.870 244 K HN -0.033 nan 8.250 nan 0.000 0.540 245 T N 2.460 117.034 114.554 0.034 0.000 3.626 245 T HA -0.159 4.191 4.350 0.000 0.000 0.393 245 T C -0.157 174.563 174.700 0.034 0.000 0.765 245 T CA 0.896 63.018 62.100 0.036 0.000 2.006 245 T CB -1.831 67.053 68.868 0.026 0.000 1.739 245 T HN 0.467 nan 8.240 nan 0.000 0.720 246 I N -2.782 117.806 120.570 0.030 0.000 2.957 246 I HA 0.844 5.014 4.170 0.000 0.000 0.310 246 I C -2.709 173.418 176.117 0.016 0.000 1.063 246 I CA -3.550 57.760 61.300 0.015 0.000 1.033 246 I CB 1.980 39.978 38.000 -0.003 0.000 1.230 246 I HN -0.218 nan 8.210 nan 0.000 0.447 247 P HA 0.088 nan 4.420 nan 0.000 0.269 247 P C 0.199 177.500 177.300 0.001 0.000 1.215 247 P CA -0.085 63.034 63.100 0.033 0.000 0.780 247 P CB 0.392 32.113 31.700 0.035 0.000 0.898 248 F N 2.164 122.023 119.950 -0.153 0.000 2.087 248 F HA -0.298 4.229 4.527 0.000 0.000 0.299 248 F C 2.209 177.917 175.800 -0.155 0.000 1.100 248 F CA 2.830 60.658 58.000 -0.286 0.000 1.226 248 F CB -0.994 37.761 39.000 -0.409 0.000 0.983 248 F HN 0.358 nan 8.300 nan 0.000 0.479 249 T N -2.759 111.821 114.554 0.044 0.000 2.821 249 T HA -0.163 4.187 4.350 0.000 0.000 0.267 249 T C 1.648 176.336 174.700 -0.020 0.000 1.046 249 T CA 1.463 63.598 62.100 0.059 0.000 1.139 249 T CB -0.662 68.278 68.868 0.120 0.000 0.871 249 T HN 0.201 nan 8.240 nan 0.000 0.454 250 D N 2.146 122.520 120.400 -0.043 0.000 2.097 250 D HA 0.071 4.711 4.640 0.000 0.000 0.195 250 D C 2.525 178.764 176.300 -0.103 0.000 0.989 250 D CA 1.517 55.481 54.000 -0.059 0.000 0.827 250 D CB -0.819 39.957 40.800 -0.039 0.000 0.966 250 D HN 0.549 nan 8.370 nan 0.000 0.456 251 A N -0.047 122.676 122.820 -0.161 0.000 1.948 251 A HA -0.198 4.122 4.320 0.000 0.000 0.220 251 A C 1.268 178.730 177.584 -0.204 0.000 1.177 251 A CA 0.971 52.884 52.037 -0.208 0.000 0.636 251 A CB -0.759 18.052 19.000 -0.315 0.000 0.815 251 A HN 0.278 nan 8.150 nan 0.000 0.449 255 A N -0.545 122.217 122.820 -0.097 0.000 1.908 255 A HA -0.174 4.146 4.320 0.000 0.000 0.218 255 A C 2.261 179.795 177.584 -0.083 0.000 1.181 255 A CA 2.449 54.441 52.037 -0.075 0.000 0.627 255 A CB -0.828 18.152 19.000 -0.032 0.000 0.818 255 A HN 0.465 nan 8.150 nan 0.000 0.445 256 S N -0.914 114.711 115.700 -0.124 0.000 2.399 256 S HA -0.031 4.439 4.470 0.000 0.000 0.231 256 S C 1.762 176.310 174.600 -0.088 0.000 1.022 256 S CA 1.322 59.445 58.200 -0.129 0.000 0.983 256 S CB -0.365 62.714 63.200 -0.201 0.000 0.803 256 S HN 0.507 nan 8.310 nan 0.000 0.480 257 L N 0.442 121.619 121.223 -0.076 0.000 2.298 257 L HA 0.126 4.466 4.340 0.000 0.000 0.209 257 L C 2.247 179.108 176.870 -0.016 0.000 1.084 257 L CA 1.200 56.012 54.840 -0.046 0.000 0.816 257 L CB -0.191 41.843 42.059 -0.042 0.000 0.967 257 L HN 0.433 nan 8.230 nan 0.000 0.460 258 S N -2.373 113.313 115.700 -0.024 0.000 2.589 258 S HA 0.185 4.655 4.470 0.000 0.000 0.235 258 S C 0.379 174.947 174.600 -0.053 0.000 1.051 258 S CA -0.372 57.829 58.200 0.002 0.000 0.978 258 S CB 0.324 63.519 63.200 -0.008 0.000 0.929 258 S HN -0.043 nan 8.310 nan 0.000 0.523 259 V N 3.427 123.300 119.914 -0.068 0.000 2.439 259 V HA 0.437 4.558 4.120 0.000 0.000 0.282 259 V C -0.952 175.110 176.094 -0.053 0.000 1.039 259 V CA -0.687 61.566 62.300 -0.079 0.000 0.913 259 V CB 1.442 33.220 31.823 -0.076 0.000 0.983 259 V HN 0.334 nan 8.190 nan 0.000 0.460 260 D N 3.684 124.052 120.400 -0.052 0.000 2.329 260 D HA 0.377 5.017 4.640 0.000 0.000 0.232 260 D C -0.312 175.979 176.300 -0.015 0.000 1.088 260 D CA -0.116 53.870 54.000 -0.023 0.000 0.835 260 D CB 2.082 42.881 40.800 -0.001 0.000 1.078 260 D HN 0.212 nan 8.370 nan 0.000 0.495 261 V N 1.583 121.490 119.914 -0.011 0.000 2.607 261 V HA 0.758 4.878 4.120 0.000 0.000 0.289 261 V C 1.004 177.100 176.094 0.004 0.000 1.053 261 V CA -0.172 62.124 62.300 -0.007 0.000 0.996 261 V CB 1.570 33.386 31.823 -0.012 0.000 0.995 261 V HN 0.709 nan 8.190 nan 0.000 0.476 262 G N 3.488 112.293 108.800 0.007 0.000 2.682 262 G HA2 0.655 4.615 3.960 0.000 0.000 0.303 262 G HA3 0.655 4.615 3.960 0.000 0.000 0.303 262 G C -1.885 173.012 174.900 -0.005 0.000 1.341 262 G CA -0.616 44.489 45.100 0.009 0.000 0.784 262 G HN 0.343 nan 8.290 nan 0.000 0.497 263 I N 0.996 121.561 120.570 -0.008 0.000 2.433 263 I HA 0.428 4.598 4.170 0.000 0.000 0.292 263 I C 0.831 176.936 176.117 -0.020 0.000 1.001 263 I CA -0.536 60.754 61.300 -0.017 0.000 1.119 263 I CB 1.338 39.329 38.000 -0.015 0.000 1.289 263 I HN 0.449 nan 8.210 nan 0.000 0.438 264 S N 4.234 119.920 115.700 -0.023 0.000 2.355 264 S HA 0.061 4.531 4.470 0.000 0.000 0.216 264 S C 0.179 174.773 174.600 -0.011 0.000 1.037 264 S CA 0.445 58.632 58.200 -0.023 0.000 0.955 264 S CB 0.262 63.448 63.200 -0.024 0.000 0.877 264 S HN 0.775 nan 8.310 nan 0.000 0.488 265 Q N -0.707 119.092 119.800 -0.002 0.000 2.472 265 Q HA 0.570 4.910 4.340 0.000 0.000 0.281 265 Q C -1.151 174.858 176.000 0.015 0.000 0.997 265 Q CA -0.485 55.325 55.803 0.011 0.000 0.828 265 Q CB 0.884 29.641 28.738 0.032 0.000 1.443 265 Q HN 0.138 nan 8.270 nan 0.000 0.390 266 L N 1.199 122.434 121.223 0.020 0.000 3.069 266 L HA 0.323 4.663 4.340 0.000 0.000 0.271 266 L C 0.689 177.583 176.870 0.039 0.000 1.201 266 L CA 0.056 54.910 54.840 0.023 0.000 1.015 266 L CB 0.956 43.024 42.059 0.015 0.000 1.371 266 L HN 0.726 nan 8.230 nan 0.000 0.574 267 V N -5.483 114.462 119.914 0.053 0.000 3.612 267 V HA 0.346 4.466 4.120 0.000 0.000 0.268 267 V C 0.802 176.950 176.094 0.091 0.000 1.365 267 V CA -0.190 62.154 62.300 0.074 0.000 1.044 267 V CB -0.121 31.753 31.823 0.084 0.000 0.820 267 V HN 0.229 nan 8.190 nan 0.000 0.444 268 N N 1.944 120.697 118.700 0.088 0.000 2.445 268 N HA 0.380 5.120 4.740 0.000 0.000 0.264 268 N C -1.915 173.651 175.510 0.093 0.000 1.227 268 N CA -1.946 51.166 53.050 0.103 0.000 0.963 268 N CB 0.742 39.293 38.487 0.107 0.000 1.188 268 N HN 0.017 nan 8.380 nan 0.000 0.491 269 P HA -0.124 nan 4.420 nan 0.000 0.216 269 P C -0.415 176.945 177.300 0.100 0.000 1.157 269 P CA 1.657 64.814 63.100 0.096 0.000 0.880 269 P CB 0.161 31.927 31.700 0.110 0.000 0.791 270 A N -0.263 122.628 122.820 0.118 0.000 2.290 270 A HA 0.378 4.698 4.320 0.000 0.000 0.310 270 A C 0.179 177.809 177.584 0.077 0.000 1.202 270 A CA -0.494 51.612 52.037 0.115 0.000 0.837 270 A CB 0.439 19.535 19.000 0.161 0.000 1.139 270 A HN -0.150 nan 8.150 nan 0.000 0.509 271 K N 1.513 121.944 120.400 0.052 0.000 2.144 271 K HA 0.495 4.815 4.320 0.000 0.000 0.270 271 K C -0.537 176.060 176.600 -0.006 0.000 1.005 271 K CA -0.063 56.239 56.287 0.025 0.000 0.932 271 K CB 1.099 33.608 32.500 0.016 0.000 1.021 271 K HN 0.581 nan 8.250 nan 0.000 0.462 272 T N 1.117 115.660 114.554 -0.018 0.000 2.815 272 T HA 0.493 4.843 4.350 0.000 0.000 0.289 272 T C -0.389 174.273 174.700 -0.063 0.000 1.000 272 T CA -0.629 61.440 62.100 -0.051 0.000 0.958 272 T CB 1.330 70.180 68.868 -0.028 0.000 0.944 272 T HN 0.601 nan 8.240 nan 0.000 0.442 273 A N 3.860 126.617 122.820 -0.106 0.000 2.282 273 A HA 0.891 5.211 4.320 0.000 0.000 0.319 273 A C 0.010 177.541 177.584 -0.090 0.000 1.121 273 A CA -0.779 51.203 52.037 -0.092 0.000 0.836 273 A CB 0.875 19.810 19.000 -0.108 0.000 1.146 273 A HN 0.844 nan 8.150 nan 0.000 0.494 274 K N -0.669 119.706 120.400 -0.042 0.000 2.495 274 K HA 0.834 5.154 4.320 0.000 0.000 0.268 274 K C -1.170 175.440 176.600 0.017 0.000 1.008 274 K CA -0.653 55.635 56.287 0.002 0.000 0.882 274 K CB 2.256 34.799 32.500 0.070 0.000 1.443 274 K HN 1.143 nan 8.250 nan 0.000 0.447 275 A N 1.464 124.301 122.820 0.029 0.000 2.408 275 A HA 0.453 4.773 4.320 0.000 0.000 0.295 275 A C -1.323 176.202 177.584 -0.097 0.000 1.040 275 A CA -0.811 51.212 52.037 -0.024 0.000 0.707 275 A CB 1.509 20.473 19.000 -0.059 0.000 1.235 275 A HN 0.743 nan 8.150 nan 0.000 0.418 276 R N 3.107 123.503 120.500 -0.174 0.000 2.202 276 R HA 0.559 4.899 4.340 0.000 0.000 0.334 276 R C -1.285 174.812 176.300 -0.339 0.000 1.036 276 R CA -0.296 55.501 56.100 -0.504 0.000 0.878 276 R CB 0.202 30.250 30.300 -0.420 0.000 1.067 276 R HN 0.662 nan 8.270 nan 0.000 0.457 277 I N 8.153 128.526 120.570 -0.328 0.000 2.337 277 I HA 0.291 4.461 4.170 0.000 0.000 0.285 277 I C -1.930 174.110 176.117 -0.127 0.000 1.041 277 I CA -2.477 58.733 61.300 -0.151 0.000 1.199 277 I CB 1.535 39.521 38.000 -0.023 0.000 1.370 277 I HN 0.425 nan 8.210 nan 0.000 0.470 278 P HA 0.072 nan 4.420 nan 0.000 0.269 278 P C 0.072 177.225 177.300 -0.246 0.000 1.209 278 P CA -0.202 62.691 63.100 -0.344 0.000 0.776 278 P CB 1.119 32.420 31.700 -0.665 0.000 0.876 279 K N 1.566 121.933 120.400 -0.054 0.000 2.283 279 K HA -0.143 4.177 4.320 0.000 0.000 0.202 279 K C 1.941 178.613 176.600 0.120 0.000 1.048 279 K CA 1.406 57.816 56.287 0.205 0.000 0.948 279 K CB -0.538 32.035 32.500 0.122 0.000 0.742 279 K HN 0.570 nan 8.250 nan 0.000 0.458 280 Y N 0.515 120.846 120.300 0.050 0.000 2.333 280 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 280 Y C 1.684 177.539 175.900 -0.075 0.000 1.144 280 Y CA 0.700 58.801 58.100 0.002 0.000 1.228 280 Y CB -1.089 37.358 38.460 -0.021 0.000 0.985 280 Y HN 0.061 nan 8.280 nan 0.000 0.542 281 I N -2.955 117.373 120.570 -0.403 0.000 2.916 281 I HA -0.079 4.091 4.170 0.000 0.000 0.267 281 I C 0.762 176.553 176.117 -0.543 0.000 1.263 281 I CA 1.258 62.283 61.300 -0.459 0.000 1.471 281 I CB -0.577 36.982 38.000 -0.735 0.000 1.089 281 I HN 0.099 nan 8.210 nan 0.000 0.468 282 F N 1.550 121.526 119.950 0.044 0.000 2.694 282 F HA 0.238 4.765 4.527 0.000 0.000 0.292 282 F C 1.362 177.199 175.800 0.061 0.000 1.121 282 F CA 0.321 58.350 58.000 0.048 0.000 1.352 282 F CB -0.290 38.745 39.000 0.059 0.000 1.107 282 F HN 0.149 nan 8.300 nan 0.000 0.597 283 T N 0.000 114.683 114.554 0.216 0.000 3.816 283 T HA 0.000 4.350 4.350 0.000 0.000 0.228 283 T CA 0.000 62.199 62.100 0.165 0.000 1.349 283 T CB 0.000 68.970 68.868 0.170 0.000 0.612 283 T HN 0.000 nan 8.240 nan 0.000 0.658