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 1mri_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PRSYGMFIKD LRNALPFREK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNRDGKTI TVAVDVTNVY IMGYLADTTS YFFNEPAAEL ASQYVFRDAR DATA SEQUENCE RKITLPYSGD YERLQIAAGK PREKIPIGLP ALDSAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSLATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGIFR TPIVLVDNKG NRVQITNVTS KVVTSNIQLL LNTRNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.432 176.300 0.220 0.000 2.045 1 D CA 0.000 54.124 54.000 0.206 0.000 0.868 1 D CB 0.000 41.030 40.800 0.383 0.000 0.688 2 V N -2.831 117.199 119.914 0.193 0.000 2.472 2 V HA 0.541 nan 4.120 nan 0.000 0.290 2 V C -1.166 175.127 176.094 0.331 0.000 1.037 2 V CA -1.881 60.576 62.300 0.262 0.000 0.908 2 V CB 1.374 33.350 31.823 0.254 0.000 0.985 2 V HN 0.106 8.374 8.190 0.131 0.000 0.454 3 S N 4.479 120.400 115.700 0.369 0.000 2.537 3 S HA 0.806 nan 4.470 nan 0.000 0.301 3 S C -1.829 172.947 174.600 0.293 0.000 1.092 3 S CA -0.589 57.844 58.200 0.388 0.000 1.048 3 S CB 2.074 65.519 63.200 0.407 0.000 1.053 3 S HN 0.091 8.601 8.310 0.333 0.000 0.501 4 F N 5.390 125.315 119.950 -0.042 0.000 2.588 4 F HA 0.375 nan 4.527 nan 0.000 0.310 4 F C -2.491 173.277 175.800 -0.054 0.000 1.082 4 F CA -1.327 56.532 58.000 -0.236 0.000 0.929 4 F CB 4.100 42.606 39.000 -0.823 0.000 1.254 4 F HN 0.566 9.065 8.300 0.332 0.000 0.455 5 R N 5.920 126.130 120.500 -0.484 0.000 2.468 5 R HA 0.557 nan 4.340 nan 0.000 0.302 5 R C -0.865 174.967 176.300 -0.781 0.000 1.041 5 R CA -1.253 54.525 56.100 -0.536 0.000 0.899 5 R CB 1.293 31.337 30.300 -0.427 0.000 1.167 5 R HN 0.373 8.416 8.270 -0.378 0.000 0.483 6 L N 1.718 122.529 121.223 -0.688 0.000 2.265 6 L HA -0.126 nan 4.340 nan 0.000 0.215 6 L C 0.929 177.620 176.870 -0.299 0.000 1.117 6 L CA 2.013 56.517 54.840 -0.560 0.000 0.782 6 L CB -0.070 41.797 42.059 -0.320 0.000 0.914 6 L HN -0.065 7.879 8.230 -0.477 0.000 0.441 7 S N -1.453 114.108 115.700 -0.231 0.000 2.466 7 S HA -0.184 nan 4.470 nan 0.000 0.286 7 S C 0.746 175.281 174.600 -0.109 0.000 1.221 7 S CA 1.619 59.738 58.200 -0.134 0.000 1.091 7 S CB -0.078 63.055 63.200 -0.112 0.000 0.956 7 S HN -0.172 7.945 8.310 -0.255 0.040 0.501 8 G N 6.328 115.098 108.800 -0.050 0.000 2.143 8 G HA2 -0.337 nan 3.960 nan 0.000 0.248 8 G HA3 -0.337 nan 3.960 nan 0.000 0.248 8 G C -0.623 174.285 174.900 0.013 0.000 0.991 8 G CA 0.062 45.161 45.100 -0.002 0.000 0.689 8 G HN -0.202 8.067 8.290 -0.035 0.000 0.522 9 A N 1.006 123.806 122.820 -0.032 0.000 2.462 9 A HA 0.139 nan 4.320 nan 0.000 0.243 9 A C -1.300 176.324 177.584 0.065 0.000 1.076 9 A CA 0.343 52.394 52.037 0.023 0.000 0.773 9 A CB 0.612 19.563 19.000 -0.082 0.000 1.010 9 A HN -0.595 7.341 8.150 -0.093 0.159 0.493 10 D N 1.664 122.134 120.400 0.115 0.000 2.636 10 D HA 0.429 nan 4.640 nan 0.000 0.275 10 D C -1.899 174.453 176.300 0.087 0.000 1.130 10 D CA -1.762 52.282 54.000 0.073 0.000 1.031 10 D CB -0.618 40.286 40.800 0.173 0.000 1.451 10 D HN -0.127 8.351 8.370 0.180 0.000 0.505 11 P HA -0.160 nan 4.420 nan 0.000 0.220 11 P C 0.883 178.274 177.300 0.153 0.000 1.148 11 P CA 2.337 65.497 63.100 0.100 0.000 0.803 11 P CB 0.354 32.092 31.700 0.063 0.000 0.782 12 R N -1.188 119.388 120.500 0.127 0.000 2.066 12 R HA -0.292 nan 4.340 nan 0.000 0.232 12 R C 1.772 178.146 176.300 0.123 0.000 1.131 12 R CA 3.715 59.879 56.100 0.105 0.000 0.955 12 R CB 0.005 30.357 30.300 0.088 0.000 0.851 12 R HN 0.126 8.664 8.270 0.123 -0.194 0.432 13 S N -0.372 115.434 115.700 0.177 0.000 2.423 13 S HA -0.283 nan 4.470 nan 0.000 0.231 13 S C 2.221 176.974 174.600 0.255 0.000 1.014 13 S CA 2.873 61.205 58.200 0.220 0.000 0.965 13 S CB 0.008 63.370 63.200 0.269 0.000 0.785 13 S HN -0.416 8.267 8.310 0.180 -0.265 0.495 14 Y N 4.112 124.486 120.300 0.123 0.000 2.220 14 Y HA -0.317 nan 4.550 nan 0.000 0.291 14 Y C 1.492 177.353 175.900 -0.066 0.000 1.129 14 Y CA 2.771 60.812 58.100 -0.098 0.000 1.161 14 Y CB 0.024 38.472 38.460 -0.020 0.000 0.997 14 Y HN -0.328 8.173 8.280 0.385 0.010 0.522 15 G N -1.194 107.527 108.800 -0.132 0.000 2.476 15 G HA2 -0.535 nan 3.960 nan 0.000 0.218 15 G HA3 -0.535 nan 3.960 nan 0.000 0.218 15 G C 1.130 175.909 174.900 -0.201 0.000 1.164 15 G CA 2.245 47.217 45.100 -0.212 0.000 0.768 15 G HN -0.265 8.024 8.290 0.098 0.060 0.560 16 M N 2.054 121.607 119.600 -0.078 0.000 2.073 16 M HA -0.483 nan 4.480 nan 0.000 0.258 16 M C 1.608 177.870 176.300 -0.063 0.000 1.070 16 M CA 4.012 59.291 55.300 -0.036 0.000 1.103 16 M CB -0.049 32.578 32.600 0.046 0.000 1.321 16 M HN -0.033 8.246 8.290 -0.017 0.000 0.405 17 F N 0.881 120.685 119.950 -0.242 0.000 2.095 17 F HA -0.386 nan 4.527 nan 0.000 0.298 17 F C 1.592 177.197 175.800 -0.325 0.000 1.104 17 F CA 3.349 61.174 58.000 -0.291 0.000 1.232 17 F CB -0.153 38.516 39.000 -0.553 0.000 0.987 17 F HN -0.376 7.939 8.300 0.025 0.000 0.475 18 I N -1.291 118.746 120.570 -0.889 0.000 2.361 18 I HA -0.513 nan 4.170 nan 0.000 0.251 18 I C 1.758 177.560 176.117 -0.524 0.000 1.133 18 I CA 2.082 62.825 61.300 -0.929 0.000 1.413 18 I CB -1.348 36.167 38.000 -0.808 0.000 1.073 18 I HN 0.408 8.186 8.210 -0.719 0.000 0.424 19 K N 1.073 121.263 120.400 -0.350 0.000 2.025 19 K HA -0.353 nan 4.320 nan 0.000 0.207 19 K C 1.850 178.348 176.600 -0.171 0.000 1.049 19 K CA 3.597 59.760 56.287 -0.207 0.000 0.933 19 K CB -0.403 32.019 32.500 -0.131 0.000 0.714 19 K HN 0.149 8.089 8.250 -0.347 0.102 0.438 20 D N 0.139 120.447 120.400 -0.155 0.000 2.133 20 D HA -0.353 nan 4.640 nan 0.000 0.195 20 D C 1.934 178.168 176.300 -0.111 0.000 0.997 20 D CA 3.249 57.202 54.000 -0.079 0.000 0.840 20 D CB -0.345 40.461 40.800 0.010 0.000 0.947 20 D HN -0.016 8.151 8.370 -0.161 0.107 0.452 21 L N -1.955 119.114 121.223 -0.257 0.000 2.005 21 L HA -0.217 nan 4.340 nan 0.000 0.207 21 L C 2.054 178.828 176.870 -0.159 0.000 1.072 21 L CA 2.613 57.310 54.840 -0.238 0.000 0.744 21 L CB -0.008 41.770 42.059 -0.468 0.000 0.895 21 L HN -0.272 7.699 8.230 -0.409 0.013 0.433 22 R N -0.855 119.533 120.500 -0.186 0.000 2.103 22 R HA -0.454 nan 4.340 nan 0.000 0.242 22 R C 2.850 179.118 176.300 -0.053 0.000 1.142 22 R CA 4.019 60.046 56.100 -0.122 0.000 0.960 22 R CB -0.445 29.774 30.300 -0.135 0.000 0.858 22 R HN -0.062 8.053 8.270 -0.258 0.000 0.439 23 N N -1.109 117.564 118.700 -0.045 0.000 2.571 23 N HA -0.184 nan 4.740 nan 0.000 0.189 23 N C 0.342 175.869 175.510 0.029 0.000 1.154 23 N CA 1.764 54.820 53.050 0.010 0.000 0.907 23 N CB 0.044 38.533 38.487 0.003 0.000 0.977 23 N HN -0.083 8.156 8.380 -0.081 0.092 0.449 24 A N -1.290 121.537 122.820 0.013 0.000 2.140 24 A HA 0.116 nan 4.320 nan 0.000 0.209 24 A C -0.343 177.258 177.584 0.028 0.000 1.181 24 A CA 0.247 52.298 52.037 0.023 0.000 0.824 24 A CB 1.101 20.114 19.000 0.021 0.000 0.879 24 A HN -0.296 7.642 8.150 -0.015 0.203 0.480 25 L N 1.760 123.003 121.223 0.033 0.000 2.369 25 L HA 0.146 nan 4.340 nan 0.000 0.279 25 L C -2.034 174.903 176.870 0.111 0.000 1.108 25 L CA -1.786 53.081 54.840 0.046 0.000 0.852 25 L CB -0.278 41.799 42.059 0.029 0.000 1.169 25 L HN -0.705 7.539 8.230 0.023 0.000 0.452 26 P HA 0.125 nan 4.420 nan 0.000 0.274 26 P C -1.931 175.477 177.300 0.180 0.000 1.231 26 P CA -0.392 62.748 63.100 0.066 0.000 0.790 26 P CB 0.571 32.257 31.700 -0.024 0.000 0.951 27 F N -4.568 115.357 119.950 -0.040 0.000 2.668 27 F HA 0.486 nan 4.527 nan 0.000 0.309 27 F C -1.592 174.184 175.800 -0.039 0.000 1.117 27 F CA -1.568 56.407 58.000 -0.041 0.000 0.951 27 F CB 2.394 41.373 39.000 -0.036 0.000 1.323 27 F HN -0.534 7.623 8.300 -0.237 0.000 0.451 28 R N -0.372 120.124 120.500 -0.006 0.000 2.142 28 R HA 0.160 nan 4.340 nan 0.000 0.204 28 R C 0.111 176.425 176.300 0.024 0.000 1.059 28 R CA 0.273 56.305 56.100 -0.113 0.000 1.055 28 R CB 1.667 31.934 30.300 -0.055 0.000 0.976 28 R HN 0.675 9.041 8.270 0.160 0.000 0.483 29 E N -1.404 118.930 120.200 0.224 0.000 2.281 29 E HA 0.223 nan 4.350 nan 0.000 0.262 29 E C -1.608 175.160 176.600 0.280 0.000 0.933 29 E CA -1.311 55.207 56.400 0.196 0.000 0.809 29 E CB 3.162 32.903 29.700 0.068 0.000 1.242 29 E HN -0.194 8.323 8.360 0.261 0.000 0.418 30 K N -0.288 120.197 120.400 0.143 0.000 2.182 30 K HA 0.574 nan 4.320 nan 0.000 0.262 30 K C -0.880 175.707 176.600 -0.021 0.000 0.957 30 K CA -0.810 55.490 56.287 0.022 0.000 0.842 30 K CB 1.755 34.268 32.500 0.022 0.000 1.099 30 K HN 0.206 8.523 8.250 0.112 0.000 0.438 31 V N 4.397 124.290 119.914 -0.035 0.000 2.313 31 V HA 0.231 nan 4.120 nan 0.000 0.278 31 V C -0.552 175.585 176.094 0.072 0.000 1.017 31 V CA -0.948 61.320 62.300 -0.053 0.000 0.823 31 V CB 0.227 32.035 31.823 -0.025 0.000 1.010 31 V HN 0.671 8.741 8.190 -0.042 0.095 0.443 32 Y N 7.464 127.761 120.300 -0.003 0.000 3.929 32 Y HA -0.463 nan 4.550 nan 0.000 0.225 32 Y C -0.537 175.360 175.900 -0.005 0.000 1.200 32 Y CA 0.804 58.907 58.100 0.005 0.000 1.791 32 Y CB -2.328 36.144 38.460 0.021 0.000 1.561 32 Y HN 0.579 8.699 8.280 -0.266 0.000 0.657 33 N N -7.259 111.492 118.700 0.084 0.000 3.002 33 N HA -0.354 nan 4.740 nan 0.000 0.229 33 N C -1.953 173.549 175.510 -0.013 0.000 0.927 33 N CA 1.248 54.321 53.050 0.038 0.000 0.980 33 N CB -0.620 37.900 38.487 0.055 0.000 1.077 33 N HN -0.148 8.223 8.380 0.037 0.032 0.572 34 I N -0.786 119.769 120.570 -0.025 0.000 2.377 34 I HA 0.338 nan 4.170 nan 0.000 0.293 34 I C -2.279 173.715 176.117 -0.204 0.000 0.987 34 I CA -3.201 58.040 61.300 -0.098 0.000 1.185 34 I CB 1.010 38.985 38.000 -0.042 0.000 1.341 34 I HN -0.683 7.366 8.210 0.018 0.172 0.455 35 P HA -0.018 nan 4.420 nan 0.000 0.262 35 P C -2.031 175.077 177.300 -0.321 0.000 1.182 35 P CA 0.521 63.175 63.100 -0.744 0.000 0.761 35 P CB -0.182 30.771 31.700 -1.245 0.000 0.795 36 L N 5.133 126.271 121.223 -0.142 0.000 2.264 36 L HA 0.547 nan 4.340 nan 0.000 0.289 36 L C -1.613 175.275 176.870 0.029 0.000 1.044 36 L CA -1.073 53.738 54.840 -0.048 0.000 0.807 36 L CB 1.631 43.680 42.059 -0.017 0.000 1.192 36 L HN 0.340 8.531 8.230 -0.065 0.000 0.425 37 L N 5.630 126.846 121.223 -0.012 0.000 2.439 37 L HA 0.051 nan 4.340 nan 0.000 0.269 37 L C -0.250 176.622 176.870 0.004 0.000 1.179 37 L CA 0.056 54.911 54.840 0.024 0.000 0.828 37 L CB 0.286 42.350 42.059 0.009 0.000 1.106 37 L HN 0.004 8.197 8.230 -0.061 0.000 0.467 38 L N 1.987 123.216 121.223 0.011 0.000 2.483 38 L HA -0.003 nan 4.340 nan 0.000 0.275 38 L C -0.277 176.567 176.870 -0.043 0.000 1.220 38 L CA -0.555 54.275 54.840 -0.017 0.000 0.833 38 L CB -0.510 41.531 42.059 -0.031 0.000 1.102 38 L HN -0.223 8.024 8.230 0.028 0.000 0.490 39 P HA -0.058 nan 4.420 nan 0.000 0.220 39 P C -1.296 175.970 177.300 -0.056 0.000 1.152 39 P CA 1.341 64.409 63.100 -0.054 0.000 0.812 39 P CB 0.506 32.177 31.700 -0.047 0.000 0.792 40 S N -5.268 110.395 115.700 -0.061 0.000 2.565 40 S HA 0.034 nan 4.470 nan 0.000 0.269 40 S C -2.005 172.541 174.600 -0.091 0.000 1.153 40 S CA -1.172 56.984 58.200 -0.074 0.000 0.835 40 S CB 2.297 65.461 63.200 -0.061 0.000 1.122 40 S HN -0.584 7.691 8.310 -0.057 0.000 0.462 41 V N 0.739 120.576 119.914 -0.128 0.000 3.074 41 V HA 0.376 nan 4.120 nan 0.000 0.314 41 V C -0.850 175.134 176.094 -0.183 0.000 1.117 41 V CA -1.442 60.768 62.300 -0.151 0.000 1.014 41 V CB 2.935 34.648 31.823 -0.183 0.000 1.057 41 V HN 0.109 8.213 8.190 -0.144 0.000 0.438 42 S N 0.779 116.371 115.700 -0.180 0.000 2.569 42 S HA 0.347 nan 4.470 nan 0.000 0.280 42 S C -0.407 174.059 174.600 -0.224 0.000 1.111 42 S CA -0.406 57.678 58.200 -0.193 0.000 0.887 42 S CB 1.758 64.891 63.200 -0.112 0.000 1.095 42 S HN 0.335 8.550 8.310 -0.158 0.000 0.476 43 G N 1.797 110.407 108.800 -0.318 0.000 2.587 43 G HA2 -0.236 nan 3.960 nan 0.000 0.212 43 G HA3 -0.236 nan 3.960 nan 0.000 0.212 43 G C -0.621 173.969 174.900 -0.516 0.000 1.327 43 G CA -0.551 44.360 45.100 -0.316 0.000 0.898 43 G HN 0.120 8.181 8.290 -0.382 0.000 0.551 44 A N 0.427 123.124 122.820 -0.204 0.000 2.235 44 A HA 0.098 nan 4.320 nan 0.000 0.208 44 A C 1.337 178.884 177.584 -0.061 0.000 1.172 44 A CA 1.569 53.589 52.037 -0.028 0.000 0.786 44 A CB -0.349 18.746 19.000 0.159 0.000 0.804 44 A HN 0.317 8.432 8.150 -0.058 0.000 0.479 45 G N -2.691 106.013 108.800 -0.160 0.000 2.920 45 G HA2 -0.176 nan 3.960 nan 0.000 0.208 45 G HA3 -0.176 nan 3.960 nan 0.000 0.208 45 G C 0.222 174.969 174.900 -0.254 0.000 1.159 45 G CA 0.290 45.302 45.100 -0.146 0.000 0.784 45 G HN 0.002 8.090 8.290 -0.186 0.090 0.535 46 R N 0.675 120.886 120.500 -0.481 0.000 2.235 46 R HA -0.096 nan 4.340 nan 0.000 0.213 46 R C -1.152 174.674 176.300 -0.791 0.000 1.059 46 R CA 1.571 57.261 56.100 -0.684 0.000 0.997 46 R CB 0.680 30.398 30.300 -0.970 0.000 0.884 46 R HN -0.695 7.201 8.270 -0.522 0.060 0.462 47 Y N -4.348 115.926 120.300 -0.044 0.000 2.352 47 Y HA 0.386 nan 4.550 nan 0.000 0.339 47 Y C -0.828 175.076 175.900 0.006 0.000 0.992 47 Y CA -1.343 56.754 58.100 -0.005 0.000 1.100 47 Y CB 1.218 39.675 38.460 -0.005 0.000 1.192 47 Y HN -0.801 7.211 8.280 -0.349 0.058 0.458 48 L N 3.581 124.886 121.223 0.136 0.000 2.322 48 L HA 0.429 nan 4.340 nan 0.000 0.279 48 L C -2.089 174.853 176.870 0.120 0.000 1.036 48 L CA -1.385 53.516 54.840 0.103 0.000 0.807 48 L CB 2.870 44.971 42.059 0.071 0.000 1.226 48 L HN 0.946 9.159 8.230 0.151 0.107 0.433 49 L N 5.717 126.992 121.223 0.086 0.000 2.280 49 L HA 0.483 nan 4.340 nan 0.000 0.287 49 L C -1.165 175.634 176.870 -0.119 0.000 1.023 49 L CA -0.865 53.990 54.840 0.026 0.000 0.819 49 L CB 0.947 43.038 42.059 0.054 0.000 1.212 49 L HN 0.490 8.772 8.230 0.088 0.000 0.420 50 M N 3.910 123.460 119.600 -0.085 0.000 2.113 50 M HA 0.323 nan 4.480 nan 0.000 0.352 50 M C -0.998 175.137 176.300 -0.274 0.000 1.170 50 M CA -0.654 54.597 55.300 -0.081 0.000 1.053 50 M CB 0.712 33.391 32.600 0.131 0.000 1.601 50 M HN 0.659 8.858 8.290 0.020 0.103 0.459 51 H N 3.854 123.024 119.070 0.167 0.000 2.640 51 H HA 0.465 nan 4.556 nan 0.000 0.297 51 H C -1.562 173.821 175.328 0.091 0.000 1.073 51 H CA -1.047 55.043 56.048 0.070 0.000 1.305 51 H CB 0.252 30.098 29.762 0.140 0.000 1.404 51 H HN 0.948 9.059 8.280 -0.099 0.109 0.459 52 L N 4.376 125.600 121.223 0.002 0.000 2.307 52 L HA 0.523 nan 4.340 nan 0.000 0.284 52 L C -1.888 174.959 176.870 -0.039 0.000 1.023 52 L CA -1.162 53.714 54.840 0.060 0.000 0.810 52 L CB 1.844 43.908 42.059 0.009 0.000 1.231 52 L HN 0.837 9.015 8.230 -0.087 0.000 0.423 53 F N 2.338 122.240 119.950 -0.080 0.000 2.495 53 F HA 0.536 nan 4.527 nan 0.000 0.327 53 F C -1.108 174.601 175.800 -0.151 0.000 1.103 53 F CA -2.194 55.747 58.000 -0.099 0.000 0.949 53 F CB 2.783 41.728 39.000 -0.091 0.000 1.142 53 F HN 0.519 9.071 8.300 0.419 0.000 0.457 54 N N 2.803 121.535 118.700 0.054 0.000 2.364 54 N HA 0.394 nan 4.740 nan 0.000 0.264 54 N C 1.667 177.162 175.510 -0.026 0.000 1.263 54 N CA -0.971 52.066 53.050 -0.022 0.000 0.959 54 N CB 0.651 39.116 38.487 -0.036 0.000 1.204 54 N HN 0.565 8.978 8.380 0.055 0.000 0.550 55 R N -1.409 119.064 120.500 -0.045 0.000 2.159 55 R HA -0.308 nan 4.340 nan 0.000 0.237 55 R C 1.353 177.638 176.300 -0.025 0.000 1.131 55 R CA 3.948 60.020 56.100 -0.047 0.000 0.982 55 R CB -0.142 30.136 30.300 -0.038 0.000 0.868 55 R HN 0.579 9.100 8.270 -0.042 -0.276 0.453 56 D N -5.049 115.347 120.400 -0.007 0.000 2.340 56 D HA 0.005 nan 4.640 nan 0.000 0.220 56 D C 0.248 176.564 176.300 0.026 0.000 1.039 56 D CA -0.179 53.824 54.000 0.005 0.000 0.866 56 D CB -0.415 40.390 40.800 0.007 0.000 0.913 56 D HN -0.140 8.300 8.370 -0.009 -0.075 0.523 57 G N -0.714 108.117 108.800 0.051 0.000 2.136 57 G HA2 -0.520 nan 3.960 nan 0.000 0.242 57 G HA3 -0.520 nan 3.960 nan 0.000 0.242 57 G C -0.414 174.597 174.900 0.184 0.000 0.989 57 G CA 0.385 45.564 45.100 0.131 0.000 0.682 57 G HN 0.072 8.232 8.290 0.035 0.151 0.522 58 K N -0.715 119.737 120.400 0.088 0.000 2.118 58 K HA 0.185 nan 4.320 nan 0.000 0.264 58 K C -1.728 174.829 176.600 -0.071 0.000 1.000 58 K CA -0.332 55.961 56.287 0.009 0.000 0.929 58 K CB 1.612 34.092 32.500 -0.034 0.000 1.021 58 K HN -0.024 8.598 8.250 0.061 -0.336 0.463 59 T N 1.863 116.296 114.554 -0.202 0.000 2.900 59 T HA 0.784 nan 4.350 nan 0.000 0.295 59 T C -1.587 172.955 174.700 -0.264 0.000 1.044 59 T CA -1.875 59.973 62.100 -0.419 0.000 0.995 59 T CB 1.304 69.634 68.868 -0.897 0.000 1.072 59 T HN -0.291 7.856 8.240 -0.154 0.000 0.473 60 I N -0.028 120.404 120.570 -0.231 0.000 2.693 60 I HA 0.865 nan 4.170 nan 0.000 0.303 60 I C -1.637 174.418 176.117 -0.105 0.000 1.025 60 I CA -2.419 58.798 61.300 -0.139 0.000 1.086 60 I CB 3.099 41.032 38.000 -0.111 0.000 1.268 60 I HN 0.506 8.560 8.210 -0.260 0.000 0.440 61 T N 6.003 120.521 114.554 -0.061 0.000 2.788 61 T HA 0.439 nan 4.350 nan 0.000 0.296 61 T C -0.672 174.085 174.700 0.094 0.000 1.009 61 T CA -0.406 61.703 62.100 0.014 0.000 0.949 61 T CB -0.238 68.704 68.868 0.122 0.000 0.946 61 T HN -0.127 8.051 8.240 -0.103 0.000 0.453 62 V N 6.201 126.190 119.914 0.125 0.000 2.743 62 V HA 0.726 nan 4.120 nan 0.000 0.301 62 V C -1.637 174.631 176.094 0.289 0.000 1.057 62 V CA -1.592 60.845 62.300 0.228 0.000 1.006 62 V CB 1.665 33.584 31.823 0.160 0.000 1.024 62 V HN 0.777 8.997 8.190 0.051 0.000 0.473 63 A N 4.213 127.233 122.820 0.333 0.000 2.330 63 A HA 0.835 nan 4.320 nan 0.000 0.313 63 A C -2.442 175.307 177.584 0.274 0.000 1.124 63 A CA -1.495 50.698 52.037 0.260 0.000 0.774 63 A CB 2.326 21.412 19.000 0.142 0.000 1.198 63 A HN 0.070 8.428 8.150 0.347 0.000 0.465 64 V N 2.793 122.861 119.914 0.257 0.000 2.487 64 V HA 0.548 nan 4.120 nan 0.000 0.298 64 V C -1.376 174.869 176.094 0.251 0.000 1.028 64 V CA -1.777 60.666 62.300 0.239 0.000 0.860 64 V CB 2.759 34.675 31.823 0.154 0.000 0.991 64 V HN 0.920 9.152 8.190 0.240 0.102 0.427 65 D N 7.060 127.618 120.400 0.264 0.000 2.401 65 D HA 0.086 nan 4.640 nan 0.000 0.254 65 D C 0.649 176.949 176.300 0.000 0.000 1.192 65 D CA 0.720 54.804 54.000 0.141 0.000 0.885 65 D CB 1.415 42.313 40.800 0.164 0.000 1.147 65 D HN 0.376 8.920 8.370 0.290 0.000 0.478 66 V N -0.358 119.512 119.914 -0.075 0.000 3.630 66 V HA 0.241 nan 4.120 nan 0.000 0.273 66 V C 0.030 176.088 176.094 -0.061 0.000 1.248 66 V CA 0.821 63.086 62.300 -0.057 0.000 1.170 66 V CB -1.720 30.064 31.823 -0.064 0.000 0.899 66 V HN 0.590 8.579 8.190 -0.164 0.103 0.457 67 T N -4.730 109.772 114.554 -0.086 0.000 3.015 67 T HA 0.225 nan 4.350 nan 0.000 0.250 67 T C 0.211 174.863 174.700 -0.080 0.000 1.057 67 T CA 2.009 64.062 62.100 -0.079 0.000 1.066 67 T CB 1.103 69.914 68.868 -0.095 0.000 0.959 67 T HN 0.155 8.584 8.240 -0.103 -0.250 0.488 68 N N -2.222 116.390 118.700 -0.146 0.000 2.082 68 N HA 0.196 nan 4.740 nan 0.000 0.228 68 N C -0.049 175.286 175.510 -0.292 0.000 1.341 68 N CA -0.784 52.128 53.050 -0.229 0.000 0.873 68 N CB 1.511 39.551 38.487 -0.745 0.000 1.137 68 N HN -0.716 7.572 8.380 -0.154 0.000 0.505 69 V N -3.113 116.700 119.914 -0.167 0.000 4.868 69 V HA -0.523 nan 4.120 nan 0.000 0.274 69 V C -0.833 175.291 176.094 0.051 0.000 0.450 69 V CA 1.304 63.551 62.300 -0.089 0.000 0.773 69 V CB -3.189 28.536 31.823 -0.163 0.000 0.704 69 V HN 0.128 8.247 8.190 -0.117 0.000 1.326 70 Y N -0.946 119.380 120.300 0.042 0.000 2.335 70 Y HA 0.017 nan 4.550 nan 0.000 0.331 70 Y C 0.132 176.113 175.900 0.135 0.000 1.094 70 Y CA -2.269 55.860 58.100 0.048 0.000 1.253 70 Y CB 0.005 38.495 38.460 0.050 0.000 1.203 70 Y HN -0.469 7.997 8.280 -0.130 -0.264 0.508 71 I N 4.789 125.561 120.570 0.336 0.000 2.668 71 I HA -0.231 nan 4.170 nan 0.000 0.285 71 I C -0.156 176.291 176.117 0.549 0.000 1.168 71 I CA 1.362 62.903 61.300 0.402 0.000 1.424 71 I CB -0.684 37.583 38.000 0.445 0.000 1.377 71 I HN 0.602 8.975 8.210 0.272 0.000 0.560 72 M N 6.708 126.611 119.600 0.504 0.000 2.718 72 M HA 0.229 nan 4.480 nan 0.000 0.259 72 M C -0.705 175.897 176.300 0.504 0.000 1.240 72 M CA -0.072 55.550 55.300 0.535 0.000 1.210 72 M CB 1.382 34.206 32.600 0.375 0.000 1.281 72 M HN 0.748 9.286 8.290 0.414 0.000 0.515 73 G N -6.125 102.822 108.800 0.245 0.000 2.427 73 G HA2 0.494 nan 3.960 nan 0.000 0.306 73 G HA3 0.494 nan 3.960 nan 0.000 0.306 73 G C -3.165 171.743 174.900 0.012 0.000 1.280 73 G CA 0.639 45.633 45.100 -0.176 0.000 0.837 73 G HN -0.892 7.579 8.290 0.302 0.000 0.482 74 Y N -6.059 114.061 120.300 -0.301 0.000 2.689 74 Y HA 0.897 nan 4.550 nan 0.000 0.333 74 Y C -3.029 172.475 175.900 -0.659 0.000 1.208 74 Y CA -2.203 55.704 58.100 -0.321 0.000 1.055 74 Y CB 2.922 41.268 38.460 -0.190 0.000 1.304 74 Y HN 0.665 8.362 8.280 -0.972 0.000 0.455 75 L N 0.303 121.042 121.223 -0.808 0.000 2.362 75 L HA 0.797 nan 4.340 nan 0.000 0.275 75 L C -2.222 174.513 176.870 -0.225 0.000 0.998 75 L CA -1.860 52.531 54.840 -0.748 0.000 0.820 75 L CB 4.073 45.449 42.059 -1.139 0.000 1.270 75 L HN -0.010 7.890 8.230 -0.550 0.000 0.415 76 A N 5.577 128.358 122.820 -0.064 0.000 2.335 76 A HA 0.543 nan 4.320 nan 0.000 0.304 76 A C -0.066 177.508 177.584 -0.017 0.000 1.118 76 A CA -1.711 50.340 52.037 0.023 0.000 0.757 76 A CB 2.061 21.160 19.000 0.165 0.000 1.188 76 A HN 0.692 8.784 8.150 -0.097 0.000 0.460 77 D N 3.735 124.109 120.400 -0.044 0.000 1.637 77 D HA -0.583 nan 4.640 nan 0.000 0.621 77 D C 0.414 176.673 176.300 -0.070 0.000 0.674 77 D CA 2.649 56.618 54.000 -0.052 0.000 1.736 77 D CB -1.557 39.226 40.800 -0.028 0.000 0.266 77 D HN 0.818 9.161 8.370 -0.045 0.000 0.267 78 T N -6.229 108.288 114.554 -0.061 0.000 3.086 78 T HA 0.179 nan 4.350 nan 0.000 0.250 78 T C -0.241 174.382 174.700 -0.129 0.000 1.074 78 T CA -0.017 62.038 62.100 -0.075 0.000 0.988 78 T CB 0.838 69.676 68.868 -0.050 0.000 0.988 78 T HN 0.231 8.447 8.240 -0.041 0.000 0.530 79 T N 5.459 119.902 114.554 -0.185 0.000 2.859 79 T HA 0.588 nan 4.350 nan 0.000 0.281 79 T C -2.050 172.333 174.700 -0.528 0.000 1.005 79 T CA -0.630 61.249 62.100 -0.368 0.000 1.025 79 T CB 2.178 70.784 68.868 -0.437 0.000 0.977 79 T HN -0.207 7.899 8.240 -0.133 0.054 0.458 80 S N 2.940 118.274 115.700 -0.610 0.000 2.532 80 S HA 0.868 nan 4.470 nan 0.000 0.301 80 S C -1.606 172.436 174.600 -0.930 0.000 1.083 80 S CA -1.964 55.836 58.200 -0.667 0.000 1.025 80 S CB 2.370 65.434 63.200 -0.227 0.000 1.056 80 S HN 0.687 8.705 8.310 -0.486 0.000 0.494 81 Y N 0.186 119.957 120.300 -0.883 0.000 2.376 81 Y HA 0.700 nan 4.550 nan 0.000 0.340 81 Y C -1.280 174.081 175.900 -0.898 0.000 0.965 81 Y CA -1.471 56.168 58.100 -0.770 0.000 1.078 81 Y CB 2.673 40.589 38.460 -0.906 0.000 1.193 81 Y HN 0.758 8.470 8.280 -0.946 0.000 0.452 82 F N -0.303 119.541 119.950 -0.177 0.000 2.561 82 F HA 0.609 nan 4.527 nan 0.000 0.321 82 F C -0.734 175.012 175.800 -0.091 0.000 1.065 82 F CA -1.608 56.327 58.000 -0.109 0.000 0.934 82 F CB 4.126 43.113 39.000 -0.022 0.000 1.215 82 F HN 0.387 8.690 8.300 0.006 0.000 0.471 83 F N -0.028 120.082 119.950 0.267 0.000 2.485 83 F HA -0.072 nan 4.527 nan 0.000 0.327 83 F C 0.593 176.480 175.800 0.145 0.000 1.203 83 F CA 1.075 59.195 58.000 0.200 0.000 1.295 83 F CB 0.357 39.485 39.000 0.214 0.000 1.191 83 F HN 0.044 8.567 8.300 0.372 0.000 0.588 84 N N 2.595 121.491 118.700 0.328 0.000 3.083 84 N HA 0.031 nan 4.740 nan 0.000 0.260 84 N C -1.791 173.817 175.510 0.164 0.000 1.163 84 N CA -0.441 52.715 53.050 0.177 0.000 1.060 84 N CB 0.292 38.839 38.487 0.100 0.000 1.345 84 N HN 0.366 8.888 8.380 0.411 0.104 0.515 85 E N 1.705 122.005 120.200 0.168 0.000 2.407 85 E HA 0.445 nan 4.350 nan 0.000 0.279 85 E C -2.253 174.415 176.600 0.113 0.000 1.012 85 E CA -2.672 53.802 56.400 0.124 0.000 0.800 85 E CB 0.441 30.210 29.700 0.116 0.000 1.276 85 E HN -0.501 7.933 8.360 0.196 0.043 0.452 86 P HA -0.121 nan 4.420 nan 0.000 0.216 86 P C 0.766 178.120 177.300 0.089 0.000 1.153 86 P CA 2.426 65.569 63.100 0.072 0.000 0.848 86 P CB -0.209 31.529 31.700 0.063 0.000 0.787 87 A N -3.446 119.449 122.820 0.125 0.000 1.933 87 A HA -0.165 nan 4.320 nan 0.000 0.218 87 A C 2.018 179.702 177.584 0.167 0.000 1.175 87 A CA 2.810 54.947 52.037 0.166 0.000 0.628 87 A CB -1.012 18.112 19.000 0.207 0.000 0.814 87 A HN 0.418 8.642 8.150 0.125 0.000 0.444 88 A N -1.746 121.181 122.820 0.179 0.000 1.929 88 A HA -0.204 nan 4.320 nan 0.000 0.216 88 A C 2.050 179.629 177.584 -0.008 0.000 1.176 88 A CA 2.749 54.913 52.037 0.211 0.000 0.628 88 A CB -0.659 18.565 19.000 0.373 0.000 0.816 88 A HN -0.332 7.815 8.150 0.181 0.112 0.444 89 E N -0.717 119.466 120.200 -0.029 0.000 2.208 89 E HA -0.217 nan 4.350 nan 0.000 0.193 89 E C 2.058 178.563 176.600 -0.159 0.000 0.988 89 E CA 1.953 58.263 56.400 -0.151 0.000 0.828 89 E CB -0.177 29.480 29.700 -0.072 0.000 0.763 89 E HN -0.583 7.803 8.360 0.044 0.000 0.478 90 L N -1.106 120.097 121.223 -0.034 0.000 2.027 90 L HA -0.232 nan 4.340 nan 0.000 0.206 90 L C 2.195 179.098 176.870 0.056 0.000 1.074 90 L CA 3.007 57.879 54.840 0.053 0.000 0.745 90 L CB -0.557 41.601 42.059 0.165 0.000 0.898 90 L HN 0.068 8.226 8.230 0.017 0.082 0.433 91 A N -1.191 121.590 122.820 -0.066 0.000 1.940 91 A HA -0.345 nan 4.320 nan 0.000 0.219 91 A C 2.077 179.400 177.584 -0.435 0.000 1.176 91 A CA 3.369 55.157 52.037 -0.415 0.000 0.631 91 A CB -0.964 17.708 19.000 -0.547 0.000 0.814 91 A HN 0.522 8.553 8.150 -0.016 0.109 0.446 92 S N -0.454 114.846 115.700 -0.666 0.000 2.440 92 S HA -0.297 nan 4.470 nan 0.000 0.238 92 S C 1.622 175.915 174.600 -0.512 0.000 1.010 92 S CA 2.699 60.297 58.200 -1.003 0.000 0.972 92 S CB -0.406 62.083 63.200 -1.186 0.000 0.774 92 S HN -0.323 7.516 8.310 -0.583 0.121 0.501 93 Q N -0.877 118.654 119.800 -0.448 0.000 2.297 93 Q HA -0.197 nan 4.340 nan 0.000 0.204 93 Q C 1.654 177.250 176.000 -0.673 0.000 0.962 93 Q CA 2.922 58.374 55.803 -0.585 0.000 0.879 93 Q CB 0.826 29.077 28.738 -0.811 0.000 0.947 93 Q HN -0.421 7.450 8.270 -0.379 0.172 0.462 94 Y N -4.522 115.689 120.300 -0.147 0.000 2.467 94 Y HA 0.018 nan 4.550 nan 0.000 0.259 94 Y C 0.289 176.123 175.900 -0.109 0.000 1.084 94 Y CA 0.718 58.779 58.100 -0.066 0.000 1.275 94 Y CB 2.061 40.562 38.460 0.069 0.000 1.208 94 Y HN -0.219 7.752 8.280 -0.214 0.180 0.511 95 V N -4.339 115.501 119.914 -0.122 0.000 3.046 95 V HA 0.321 nan 4.120 nan 0.000 0.316 95 V C -1.100 174.861 176.094 -0.221 0.000 1.104 95 V CA -2.000 60.114 62.300 -0.310 0.000 1.006 95 V CB 2.108 33.506 31.823 -0.708 0.000 1.058 95 V HN -0.649 7.429 8.190 -0.186 0.000 0.440 96 F N -2.987 117.035 119.950 0.121 0.000 2.970 96 F HA -0.253 nan 4.527 nan 0.000 0.251 96 F C 1.366 177.200 175.800 0.056 0.000 0.993 96 F CA -0.300 57.751 58.000 0.086 0.000 0.869 96 F CB -1.983 37.064 39.000 0.078 0.000 0.762 96 F HN 0.176 8.292 8.300 -0.308 0.000 0.817 97 R N -0.220 120.363 120.500 0.138 0.000 2.299 97 R HA -0.061 nan 4.340 nan 0.000 0.197 97 R C -0.161 176.170 176.300 0.052 0.000 0.971 97 R CA 1.236 57.370 56.100 0.057 0.000 1.030 97 R CB -0.593 29.709 30.300 0.004 0.000 0.932 97 R HN 0.463 8.801 8.270 0.113 0.000 0.477 98 D N -2.997 117.450 120.400 0.079 0.000 2.424 98 D HA 0.025 nan 4.640 nan 0.000 0.220 98 D C -0.852 175.471 176.300 0.037 0.000 1.150 98 D CA -0.950 53.080 54.000 0.049 0.000 0.831 98 D CB -1.058 39.772 40.800 0.049 0.000 0.981 98 D HN -0.268 8.122 8.370 0.120 0.052 0.500 99 A N 0.719 123.569 122.820 0.050 0.000 2.488 99 A HA -0.159 nan 4.320 nan 0.000 0.249 99 A C 0.239 177.805 177.584 -0.031 0.000 1.083 99 A CA 0.390 52.422 52.037 -0.007 0.000 0.768 99 A CB 0.423 19.412 19.000 -0.019 0.000 1.017 99 A HN -0.760 7.287 8.150 0.098 0.161 0.496 100 R N 1.946 122.416 120.500 -0.051 0.000 2.235 100 R HA -0.164 nan 4.340 nan 0.000 0.213 100 R C 0.497 176.753 176.300 -0.073 0.000 1.059 100 R CA 1.552 57.622 56.100 -0.051 0.000 0.997 100 R CB 0.605 30.877 30.300 -0.047 0.000 0.884 100 R HN 0.206 8.350 8.270 -0.059 0.090 0.462 101 R N -2.847 117.589 120.500 -0.108 0.000 2.594 101 R HA 0.186 nan 4.340 nan 0.000 0.265 101 R C -2.787 173.390 176.300 -0.206 0.000 1.070 101 R CA -0.639 55.375 56.100 -0.143 0.000 0.909 101 R CB 3.199 33.407 30.300 -0.153 0.000 1.243 101 R HN -0.665 7.481 8.270 -0.118 0.053 0.455 102 K N 6.593 126.881 120.400 -0.186 0.000 2.502 102 K HA 0.576 nan 4.320 nan 0.000 0.254 102 K C -1.497 174.970 176.600 -0.221 0.000 0.947 102 K CA -0.872 55.308 56.287 -0.178 0.000 0.834 102 K CB 2.033 34.510 32.500 -0.039 0.000 1.112 102 K HN 0.310 8.469 8.250 -0.151 0.000 0.427 103 I N 7.544 127.892 120.570 -0.370 0.000 2.412 103 I HA 0.164 nan 4.170 nan 0.000 0.296 103 I C -1.380 174.647 176.117 -0.150 0.000 0.987 103 I CA -0.958 60.154 61.300 -0.315 0.000 1.180 103 I CB 3.268 40.966 38.000 -0.503 0.000 1.340 103 I HN 1.008 8.774 8.210 -0.570 0.102 0.455 104 T N 7.009 121.511 114.554 -0.086 0.000 2.749 104 T HA 0.355 nan 4.350 nan 0.000 0.287 104 T C -0.385 174.284 174.700 -0.051 0.000 0.970 104 T CA -0.597 61.492 62.100 -0.018 0.000 0.980 104 T CB 0.146 69.013 68.868 -0.000 0.000 0.924 104 T HN 0.234 8.409 8.240 -0.108 0.000 0.456 105 L N 6.630 127.815 121.223 -0.064 0.000 2.461 105 L HA 0.179 nan 4.340 nan 0.000 0.272 105 L C 0.134 176.815 176.870 -0.315 0.000 1.197 105 L CA -1.937 52.776 54.840 -0.212 0.000 0.836 105 L CB -0.277 41.596 42.059 -0.310 0.000 1.105 105 L HN 0.364 8.578 8.230 -0.026 0.000 0.477 106 P HA 0.114 nan 4.420 nan 0.000 0.263 106 P C -2.187 174.991 177.300 -0.203 0.000 1.386 106 P CA 0.625 63.589 63.100 -0.227 0.000 0.797 106 P CB -0.971 30.679 31.700 -0.083 0.000 1.381 107 Y N -5.215 115.200 120.300 0.192 0.000 2.655 107 Y HA 0.295 nan 4.550 nan 0.000 0.336 107 Y C -2.161 173.883 175.900 0.240 0.000 1.154 107 Y CA -3.758 54.450 58.100 0.181 0.000 1.055 107 Y CB 0.906 39.465 38.460 0.165 0.000 1.295 107 Y HN -0.939 6.867 8.280 -0.601 0.113 0.465 108 S N -1.270 114.644 115.700 0.356 0.000 2.693 108 S HA 0.505 nan 4.470 nan 0.000 0.276 108 S C 0.112 174.706 174.600 -0.009 0.000 1.192 108 S CA -1.518 56.798 58.200 0.193 0.000 0.994 108 S CB 1.798 65.035 63.200 0.061 0.000 1.012 108 S HN 0.082 8.565 8.310 0.288 0.000 0.550 109 G N -1.724 106.726 108.800 -0.583 0.000 3.440 109 G HA2 0.151 nan 3.960 nan 0.000 0.263 109 G HA3 0.151 nan 3.960 nan 0.000 0.263 109 G C -1.376 173.148 174.900 -0.626 0.000 1.236 109 G CA -0.474 43.913 45.100 -1.189 0.000 0.927 109 G HN 0.032 8.377 8.290 -0.495 -0.353 0.530 110 D N -1.638 118.542 120.400 -0.367 0.000 2.229 110 D HA 0.052 nan 4.640 nan 0.000 0.249 110 D C 0.769 176.995 176.300 -0.123 0.000 1.027 110 D CA -1.482 52.324 54.000 -0.325 0.000 0.923 110 D CB 1.792 42.442 40.800 -0.251 0.000 1.174 110 D HN -0.968 7.176 8.370 -0.247 0.077 0.443 111 Y N 0.516 120.743 120.300 -0.122 0.000 2.151 111 Y HA -0.439 nan 4.550 nan 0.000 0.284 111 Y C 1.743 177.602 175.900 -0.068 0.000 1.166 111 Y CA 2.768 60.818 58.100 -0.083 0.000 1.163 111 Y CB -0.270 38.158 38.460 -0.053 0.000 0.974 111 Y HN 0.382 8.500 8.280 -0.270 0.000 0.511 112 E N -1.531 118.737 120.200 0.112 0.000 2.072 112 E HA -0.385 nan 4.350 nan 0.000 0.191 112 E C 2.613 179.231 176.600 0.030 0.000 0.985 112 E CA 3.094 59.529 56.400 0.057 0.000 0.801 112 E CB -0.258 29.469 29.700 0.045 0.000 0.750 112 E HN -0.539 8.001 8.360 0.079 -0.132 0.452 113 R N -0.865 119.649 120.500 0.022 0.000 2.062 113 R HA -0.173 nan 4.340 nan 0.000 0.229 113 R C 2.821 179.103 176.300 -0.030 0.000 1.128 113 R CA 1.755 57.874 56.100 0.032 0.000 0.960 113 R CB -0.368 29.977 30.300 0.076 0.000 0.855 113 R HN -0.695 7.817 8.270 0.014 -0.233 0.432 114 L N -0.539 120.631 121.223 -0.088 0.000 2.081 114 L HA -0.431 nan 4.340 nan 0.000 0.212 114 L C 2.544 179.333 176.870 -0.135 0.000 1.080 114 L CA 3.187 57.902 54.840 -0.208 0.000 0.754 114 L CB -0.659 41.341 42.059 -0.097 0.000 0.893 114 L HN 0.050 8.254 8.230 -0.044 0.000 0.433 115 Q N -1.460 118.309 119.800 -0.052 0.000 2.083 115 Q HA -0.300 nan 4.340 nan 0.000 0.198 115 Q C 2.751 178.729 176.000 -0.036 0.000 0.969 115 Q CA 2.971 58.747 55.803 -0.045 0.000 0.838 115 Q CB 0.064 28.784 28.738 -0.029 0.000 0.900 115 Q HN -0.110 8.151 8.270 -0.014 0.000 0.436 116 I N 0.200 120.758 120.570 -0.019 0.000 2.163 116 I HA -0.490 nan 4.170 nan 0.000 0.243 116 I C 1.605 177.722 176.117 0.000 0.000 1.085 116 I CA 2.994 64.295 61.300 0.001 0.000 1.347 116 I CB -0.129 37.886 38.000 0.025 0.000 1.044 116 I HN -0.341 7.863 8.210 -0.011 0.000 0.408 117 A N -1.001 121.805 122.820 -0.023 0.000 1.972 117 A HA -0.171 nan 4.320 nan 0.000 0.219 117 A C 1.123 178.687 177.584 -0.033 0.000 1.169 117 A CA 2.248 54.280 52.037 -0.009 0.000 0.635 117 A CB -0.346 18.591 19.000 -0.105 0.000 0.810 117 A HN -0.066 8.049 8.150 -0.058 0.000 0.446 118 A N -3.411 119.366 122.820 -0.071 0.000 2.021 118 A HA 0.023 nan 4.320 nan 0.000 0.216 118 A C 0.611 178.176 177.584 -0.032 0.000 1.163 118 A CA 0.605 52.608 52.037 -0.057 0.000 0.676 118 A CB 0.925 19.881 19.000 -0.074 0.000 0.818 118 A HN -0.493 7.483 8.150 -0.091 0.119 0.453 119 G N -3.415 105.370 108.800 -0.024 0.000 2.199 119 G HA2 -0.344 nan 3.960 nan 0.000 0.254 119 G HA3 -0.344 nan 3.960 nan 0.000 0.254 119 G C -0.741 174.146 174.900 -0.021 0.000 0.982 119 G CA 0.291 45.381 45.100 -0.016 0.000 0.632 119 G HN -0.079 8.196 8.290 -0.026 0.000 0.529 120 K N -0.089 120.293 120.400 -0.031 0.000 2.426 120 K HA 0.475 nan 4.320 nan 0.000 0.251 120 K C -2.848 173.726 176.600 -0.044 0.000 0.941 120 K CA -3.160 53.107 56.287 -0.034 0.000 0.808 120 K CB 2.303 34.781 32.500 -0.036 0.000 1.265 120 K HN -0.371 7.785 8.250 -0.036 0.072 0.432 121 P HA 0.166 nan 4.420 nan 0.000 0.274 121 P C 0.118 177.369 177.300 -0.082 0.000 1.256 121 P CA -0.751 62.313 63.100 -0.060 0.000 0.795 121 P CB 1.115 32.785 31.700 -0.049 0.000 1.038 122 R N 0.452 120.877 120.500 -0.125 0.000 2.127 122 R HA -0.377 nan 4.340 nan 0.000 0.238 122 R C 2.624 178.858 176.300 -0.111 0.000 1.134 122 R CA 3.802 59.807 56.100 -0.159 0.000 0.975 122 R CB -0.233 29.902 30.300 -0.275 0.000 0.865 122 R HN -0.041 8.331 8.270 -0.135 -0.183 0.447 123 E N -1.658 118.488 120.200 -0.089 0.000 2.333 123 E HA -0.195 nan 4.350 nan 0.000 0.198 123 E C 0.678 177.248 176.600 -0.050 0.000 1.007 123 E CA 2.355 58.717 56.400 -0.064 0.000 0.845 123 E CB -0.674 28.996 29.700 -0.050 0.000 0.766 123 E HN 0.461 8.732 8.360 -0.091 0.034 0.507 124 K N -3.486 116.883 120.400 -0.051 0.000 2.414 124 K HA 0.158 nan 4.320 nan 0.000 0.204 124 K C -0.913 175.662 176.600 -0.041 0.000 1.026 124 K CA -0.256 56.007 56.287 -0.040 0.000 1.108 124 K CB 0.898 33.377 32.500 -0.035 0.000 0.855 124 K HN -0.608 7.533 8.250 -0.060 0.073 0.517 125 I N 1.562 122.102 120.570 -0.050 0.000 2.389 125 I HA 0.199 nan 4.170 nan 0.000 0.288 125 I C -2.767 173.322 176.117 -0.046 0.000 0.999 125 I CA -3.390 57.882 61.300 -0.047 0.000 1.129 125 I CB 1.000 38.967 38.000 -0.055 0.000 1.288 125 I HN -0.926 7.188 8.210 -0.058 0.061 0.444 126 P HA 0.040 nan 4.420 nan 0.000 0.271 126 P C -1.702 175.573 177.300 -0.041 0.000 1.216 126 P CA -0.125 62.952 63.100 -0.038 0.000 0.771 126 P CB 0.293 31.974 31.700 -0.031 0.000 0.864 127 I N -1.265 119.278 120.570 -0.045 0.000 2.910 127 I HA 0.610 nan 4.170 nan 0.000 0.310 127 I C -1.831 174.248 176.117 -0.063 0.000 1.043 127 I CA -2.942 58.329 61.300 -0.048 0.000 1.053 127 I CB 3.423 41.397 38.000 -0.044 0.000 1.242 127 I HN 0.419 8.495 8.210 -0.046 0.106 0.452 128 G N -1.500 107.252 108.800 -0.080 0.000 2.341 128 G HA2 -0.028 nan 3.960 nan 0.000 0.293 128 G HA3 -0.028 nan 3.960 nan 0.000 0.293 128 G C -1.015 173.805 174.900 -0.134 0.000 1.298 128 G CA 0.017 45.047 45.100 -0.117 0.000 0.868 128 G HN -0.302 7.946 8.290 -0.070 0.000 0.540 129 L N -0.971 120.145 121.223 -0.178 0.000 2.156 129 L HA -0.020 nan 4.340 nan 0.000 0.208 129 L C -0.584 176.233 176.870 -0.088 0.000 1.095 129 L CA 4.286 59.038 54.840 -0.146 0.000 0.770 129 L CB -1.745 40.195 42.059 -0.198 0.000 0.914 129 L HN -0.066 8.042 8.230 -0.203 0.000 0.439 130 P HA -0.185 nan 4.420 nan 0.000 0.216 130 P C 0.714 177.990 177.300 -0.040 0.000 1.153 130 P CA 3.018 66.091 63.100 -0.044 0.000 0.848 130 P CB -0.656 31.030 31.700 -0.023 0.000 0.787 131 A N -3.621 119.173 122.820 -0.043 0.000 1.972 131 A HA -0.209 nan 4.320 nan 0.000 0.219 131 A C 2.088 179.651 177.584 -0.034 0.000 1.169 131 A CA 2.773 54.788 52.037 -0.037 0.000 0.635 131 A CB -0.730 18.247 19.000 -0.038 0.000 0.810 131 A HN -0.407 8.077 8.150 -0.047 -0.362 0.446 132 L N -1.782 119.422 121.223 -0.030 0.000 2.109 132 L HA -0.234 nan 4.340 nan 0.000 0.207 132 L C 1.069 177.923 176.870 -0.027 0.000 1.086 132 L CA 2.691 57.525 54.840 -0.010 0.000 0.760 132 L CB -0.104 41.976 42.059 0.035 0.000 0.910 132 L HN -0.576 7.492 8.230 -0.040 0.138 0.437 133 D N -1.548 118.828 120.400 -0.041 0.000 2.178 133 D HA -0.323 nan 4.640 nan 0.000 0.202 133 D C 2.224 178.495 176.300 -0.048 0.000 0.974 133 D CA 3.718 57.687 54.000 -0.053 0.000 0.841 133 D CB -0.087 40.679 40.800 -0.058 0.000 0.953 133 D HN -0.346 7.997 8.370 -0.042 0.001 0.478 134 S N -0.825 114.850 115.700 -0.042 0.000 2.425 134 S HA -0.118 nan 4.470 nan 0.000 0.225 134 S C 1.632 176.202 174.600 -0.050 0.000 1.024 134 S CA 2.217 60.395 58.200 -0.037 0.000 0.951 134 S CB 0.032 63.215 63.200 -0.028 0.000 0.796 134 S HN -0.522 7.664 8.310 -0.039 0.101 0.498 135 A N 3.093 125.878 122.820 -0.058 0.000 1.873 135 A HA -0.238 nan 4.320 nan 0.000 0.215 135 A C 1.898 179.409 177.584 -0.122 0.000 1.186 135 A CA 3.086 55.074 52.037 -0.081 0.000 0.616 135 A CB -0.751 18.209 19.000 -0.067 0.000 0.823 135 A HN 0.114 8.126 8.150 -0.048 0.110 0.442 136 I N -2.379 118.125 120.570 -0.110 0.000 2.151 136 I HA -0.651 nan 4.170 nan 0.000 0.243 136 I C 2.201 178.223 176.117 -0.158 0.000 1.080 136 I CA 4.066 65.283 61.300 -0.138 0.000 1.339 136 I CB -0.331 37.609 38.000 -0.099 0.000 1.039 136 I HN 0.250 8.412 8.210 -0.081 0.000 0.409 137 S N -0.634 114.993 115.700 -0.121 0.000 2.356 137 S HA -0.272 nan 4.470 nan 0.000 0.223 137 S C 2.928 177.432 174.600 -0.160 0.000 1.032 137 S CA 3.797 61.919 58.200 -0.129 0.000 1.005 137 S CB -0.233 62.938 63.200 -0.048 0.000 0.867 137 S HN -0.591 7.665 8.310 -0.090 0.000 0.449 138 T N 5.682 120.187 114.554 -0.081 0.000 2.685 138 T HA -0.283 nan 4.350 nan 0.000 0.268 138 T C 2.313 176.945 174.700 -0.112 0.000 1.034 138 T CA 4.317 66.392 62.100 -0.041 0.000 1.149 138 T CB -0.434 68.403 68.868 -0.053 0.000 0.860 138 T HN 0.217 8.417 8.240 -0.068 0.000 0.449 139 L N -1.286 119.814 121.223 -0.204 0.000 2.395 139 L HA -0.123 nan 4.340 nan 0.000 0.218 139 L C 1.391 178.142 176.870 -0.198 0.000 1.130 139 L CA 1.894 56.580 54.840 -0.256 0.000 0.826 139 L CB -0.352 41.422 42.059 -0.475 0.000 0.941 139 L HN -0.343 7.630 8.230 -0.207 0.133 0.451 140 L N -4.396 116.649 121.223 -0.297 0.000 2.376 140 L HA -0.211 nan 4.340 nan 0.000 0.219 140 L C -0.126 176.581 176.870 -0.272 0.000 1.133 140 L CA 0.863 55.515 54.840 -0.312 0.000 0.816 140 L CB 0.091 41.883 42.059 -0.446 0.000 0.933 140 L HN -1.038 6.835 8.230 -0.344 0.151 0.449 141 H N -3.407 115.667 119.070 0.007 0.000 2.609 141 H HA 0.172 nan 4.556 nan 0.000 0.344 141 H C -1.311 174.039 175.328 0.036 0.000 1.040 141 H CA -2.255 53.820 56.048 0.045 0.000 1.216 141 H CB 1.123 30.898 29.762 0.021 0.000 1.529 141 H HN -0.744 7.329 8.280 -0.262 0.050 0.519 142 Y N 3.766 124.127 120.300 0.102 0.000 2.729 142 Y HA -0.269 nan 4.550 nan 0.000 0.331 142 Y C -0.780 175.155 175.900 0.059 0.000 1.208 142 Y CA 1.494 59.618 58.100 0.040 0.000 1.521 142 Y CB 0.377 38.934 38.460 0.162 0.000 1.233 142 Y HN 0.389 8.901 8.280 0.386 0.000 0.539 143 D N 7.423 127.476 120.400 -0.579 0.000 2.591 143 D HA 0.032 nan 4.640 nan 0.000 0.222 143 D C -0.700 175.315 176.300 -0.475 0.000 1.360 143 D CA -0.146 53.539 54.000 -0.526 0.000 0.967 143 D CB 1.297 41.977 40.800 -0.200 0.000 1.456 143 D HN -0.340 7.795 8.370 -0.392 0.000 0.588 144 S N 3.835 119.216 115.700 -0.533 0.000 2.522 144 S HA -0.103 nan 4.470 nan 0.000 0.227 144 S C 1.327 176.001 174.600 0.122 0.000 0.986 144 S CA 1.693 59.829 58.200 -0.106 0.000 0.929 144 S CB 0.415 63.633 63.200 0.030 0.000 0.769 144 S HN 0.153 8.114 8.310 -0.582 0.000 0.529 145 T N 4.119 118.679 114.554 0.011 0.000 2.976 145 T HA 0.034 nan 4.350 nan 0.000 0.257 145 T C 1.378 176.073 174.700 -0.007 0.000 1.051 145 T CA 3.746 65.864 62.100 0.029 0.000 1.141 145 T CB -0.104 68.765 68.868 0.003 0.000 0.881 145 T HN -0.369 8.012 8.240 -0.076 -0.187 0.461 146 A N 1.082 123.880 122.820 -0.036 0.000 1.930 146 A HA -0.190 nan 4.320 nan 0.000 0.217 146 A C 1.346 178.910 177.584 -0.033 0.000 1.175 146 A CA 2.891 54.904 52.037 -0.039 0.000 0.627 146 A CB -0.686 18.285 19.000 -0.048 0.000 0.815 146 A HN -0.371 8.034 8.150 -0.064 -0.293 0.443 147 A N -2.810 120.003 122.820 -0.012 0.000 1.929 147 A HA -0.242 nan 4.320 nan 0.000 0.216 147 A C 1.595 179.197 177.584 0.030 0.000 1.176 147 A CA 2.708 54.756 52.037 0.018 0.000 0.628 147 A CB -0.705 18.352 19.000 0.095 0.000 0.816 147 A HN 0.234 8.370 8.150 -0.023 0.000 0.444 148 A N -1.786 121.029 122.820 -0.009 0.000 1.917 148 A HA -0.345 nan 4.320 nan 0.000 0.219 148 A C 2.204 179.727 177.584 -0.102 0.000 1.182 148 A CA 3.214 55.126 52.037 -0.207 0.000 0.633 148 A CB -0.747 18.052 19.000 -0.334 0.000 0.819 148 A HN -0.453 7.732 8.150 0.058 0.000 0.448 149 G N -3.223 105.538 108.800 -0.065 0.000 2.403 149 G HA2 -0.288 nan 3.960 nan 0.000 0.216 149 G HA3 -0.288 nan 3.960 nan 0.000 0.216 149 G C 1.007 175.884 174.900 -0.039 0.000 1.154 149 G CA 1.077 46.148 45.100 -0.049 0.000 0.784 149 G HN -0.612 7.641 8.290 -0.055 0.003 0.538 150 A N 1.659 124.453 122.820 -0.043 0.000 2.014 150 A HA -0.083 nan 4.320 nan 0.000 0.218 150 A C 2.054 179.612 177.584 -0.044 0.000 1.163 150 A CA 2.331 54.335 52.037 -0.054 0.000 0.652 150 A CB -0.577 18.371 19.000 -0.087 0.000 0.808 150 A HN -0.098 8.025 8.150 -0.045 0.000 0.449 151 L N -1.763 119.452 121.223 -0.014 0.000 2.270 151 L HA -0.232 nan 4.340 nan 0.000 0.210 151 L C 1.807 178.733 176.870 0.093 0.000 1.104 151 L CA 2.425 57.297 54.840 0.053 0.000 0.804 151 L CB -0.083 42.075 42.059 0.165 0.000 0.937 151 L HN 0.341 8.443 8.230 -0.015 0.120 0.450 152 L N -1.416 119.841 121.223 0.057 0.000 2.083 152 L HA -0.353 nan 4.340 nan 0.000 0.209 152 L C 2.358 179.259 176.870 0.052 0.000 1.083 152 L CA 3.415 58.295 54.840 0.068 0.000 0.752 152 L CB -0.641 41.416 42.059 -0.004 0.000 0.899 152 L HN -0.467 7.775 8.230 0.019 0.000 0.433 153 V N -0.789 119.138 119.914 0.022 0.000 2.535 153 V HA -0.245 nan 4.120 nan 0.000 0.246 153 V C 1.991 178.110 176.094 0.043 0.000 1.045 153 V CA 3.629 65.938 62.300 0.014 0.000 1.058 153 V CB -0.415 31.401 31.823 -0.011 0.000 0.689 153 V HN -0.722 7.366 8.190 0.007 0.107 0.461 154 L N 0.462 121.711 121.223 0.042 0.000 2.017 154 L HA -0.307 nan 4.340 nan 0.000 0.208 154 L C 1.549 178.485 176.870 0.111 0.000 1.073 154 L CA 3.491 58.368 54.840 0.062 0.000 0.745 154 L CB -0.114 41.955 42.059 0.016 0.000 0.894 154 L HN -0.397 7.846 8.230 0.022 0.000 0.432 155 I N -1.999 118.650 120.570 0.132 0.000 2.127 155 I HA -0.679 nan 4.170 nan 0.000 0.241 155 I C 1.860 178.067 176.117 0.149 0.000 1.075 155 I CA 4.449 65.841 61.300 0.152 0.000 1.334 155 I CB -0.290 37.821 38.000 0.185 0.000 1.040 155 I HN 0.104 8.391 8.210 0.129 0.000 0.405 156 Q N -2.326 117.568 119.800 0.156 0.000 2.124 156 Q HA -0.350 nan 4.340 nan 0.000 0.202 156 Q C 2.131 178.197 176.000 0.109 0.000 0.977 156 Q CA 3.100 58.980 55.803 0.127 0.000 0.850 156 Q CB 0.106 28.888 28.738 0.073 0.000 0.901 156 Q HN -0.427 7.937 8.270 0.156 0.000 0.429 157 T N -7.837 106.785 114.554 0.113 0.000 3.118 157 T HA 0.035 nan 4.350 nan 0.000 0.260 157 T C 0.397 175.252 174.700 0.259 0.000 1.139 157 T CA 1.755 63.947 62.100 0.152 0.000 1.085 157 T CB -0.224 68.705 68.868 0.102 0.000 0.934 157 T HN -0.153 8.147 8.240 0.101 0.000 0.518 158 T N -2.106 112.567 114.554 0.198 0.000 3.330 158 T HA 0.154 nan 4.350 nan 0.000 0.240 158 T C 0.932 175.649 174.700 0.029 0.000 0.988 158 T CA 0.713 62.923 62.100 0.183 0.000 1.253 158 T CB 0.749 69.773 68.868 0.261 0.000 1.163 158 T HN -0.639 7.530 8.240 0.156 0.165 0.382 159 A N 2.627 125.468 122.820 0.033 0.000 1.851 159 A HA -0.270 nan 4.320 nan 0.000 0.216 159 A C 2.019 179.539 177.584 -0.106 0.000 1.195 159 A CA 3.318 55.325 52.037 -0.050 0.000 0.622 159 A CB -0.774 18.215 19.000 -0.018 0.000 0.831 159 A HN -0.205 7.994 8.150 0.083 0.000 0.444 160 E N -2.482 117.706 120.200 -0.021 0.000 2.265 160 E HA -0.323 nan 4.350 nan 0.000 0.196 160 E C 2.205 178.844 176.600 0.064 0.000 0.996 160 E CA 2.663 59.078 56.400 0.025 0.000 0.832 160 E CB -0.506 29.275 29.700 0.136 0.000 0.756 160 E HN -0.411 7.971 8.360 0.036 0.000 0.491 161 A N -1.272 121.570 122.820 0.036 0.000 2.016 161 A HA -0.031 nan 4.320 nan 0.000 0.217 161 A C 1.479 179.020 177.584 -0.072 0.000 1.162 161 A CA 2.362 54.418 52.037 0.031 0.000 0.662 161 A CB -0.962 18.086 19.000 0.081 0.000 0.812 161 A HN -0.203 7.947 8.150 0.039 0.024 0.450 162 A N -1.995 120.735 122.820 -0.150 0.000 1.929 162 A HA -0.247 nan 4.320 nan 0.000 0.216 162 A C 2.292 179.756 177.584 -0.201 0.000 1.176 162 A CA 2.714 54.628 52.037 -0.205 0.000 0.628 162 A CB -0.701 18.159 19.000 -0.233 0.000 0.816 162 A HN -0.269 7.707 8.150 -0.137 0.092 0.444 163 R N -2.222 118.114 120.500 -0.275 0.000 2.073 163 R HA -0.175 nan 4.340 nan 0.000 0.229 163 R C 0.349 176.356 176.300 -0.490 0.000 1.120 163 R CA 3.269 59.080 56.100 -0.481 0.000 0.967 163 R CB 0.826 30.568 30.300 -0.930 0.000 0.862 163 R HN -0.557 7.477 8.270 -0.250 0.086 0.436 164 F N -4.369 115.570 119.950 -0.018 0.000 2.477 164 F HA 0.355 nan 4.527 nan 0.000 0.335 164 F C -0.759 175.071 175.800 0.050 0.000 1.130 164 F CA -1.838 56.196 58.000 0.056 0.000 0.948 164 F CB 1.660 40.724 39.000 0.106 0.000 1.154 164 F HN -0.361 7.979 8.300 0.067 0.000 0.439 165 K N 6.835 127.377 120.400 0.238 0.000 2.209 165 K HA -0.369 nan 4.320 nan 0.000 0.204 165 K C 1.286 177.987 176.600 0.168 0.000 1.048 165 K CA 3.156 59.529 56.287 0.143 0.000 0.940 165 K CB 0.187 32.750 32.500 0.105 0.000 0.729 165 K HN 0.264 8.662 8.250 0.245 0.000 0.451 166 Y N -0.453 119.913 120.300 0.109 0.000 2.128 166 Y HA -0.390 nan 4.550 nan 0.000 0.284 166 Y C 1.505 177.441 175.900 0.059 0.000 1.154 166 Y CA 3.510 61.647 58.100 0.061 0.000 1.149 166 Y CB -0.039 38.434 38.460 0.022 0.000 0.976 166 Y HN -0.411 8.379 8.280 0.380 -0.282 0.505 167 I N -2.190 118.382 120.570 0.003 0.000 2.394 167 I HA -0.572 nan 4.170 nan 0.000 0.251 167 I C 1.558 177.655 176.117 -0.033 0.000 1.136 167 I CA 3.303 64.552 61.300 -0.085 0.000 1.425 167 I CB -0.296 37.761 38.000 0.094 0.000 1.079 167 I HN -0.628 7.730 8.210 0.246 0.000 0.425 168 E N 0.033 120.256 120.200 0.037 0.000 2.204 168 E HA -0.449 nan 4.350 nan 0.000 0.195 168 E C 2.328 178.979 176.600 0.085 0.000 0.990 168 E CA 3.535 59.987 56.400 0.086 0.000 0.821 168 E CB -0.383 29.320 29.700 0.005 0.000 0.750 168 E HN -0.445 7.957 8.360 0.069 0.000 0.477 169 Q N -0.955 118.827 119.800 -0.029 0.000 2.163 169 Q HA -0.190 nan 4.340 nan 0.000 0.198 169 Q C 2.599 178.529 176.000 -0.116 0.000 0.954 169 Q CA 2.738 58.512 55.803 -0.048 0.000 0.851 169 Q CB 0.169 28.878 28.738 -0.048 0.000 0.928 169 Q HN -0.572 7.526 8.270 -0.062 0.135 0.459 170 Q N 0.125 119.773 119.800 -0.253 0.000 2.096 170 Q HA -0.339 nan 4.340 nan 0.000 0.208 170 Q C 2.819 178.737 176.000 -0.137 0.000 0.993 170 Q CA 3.195 58.853 55.803 -0.242 0.000 0.862 170 Q CB -0.368 28.175 28.738 -0.324 0.000 0.915 170 Q HN 0.057 8.100 8.270 -0.379 0.000 0.416 171 I N -1.599 118.912 120.570 -0.098 0.000 2.286 171 I HA -0.306 nan 4.170 nan 0.000 0.245 171 I C 2.796 178.794 176.117 -0.199 0.000 1.104 171 I CA 1.489 62.696 61.300 -0.155 0.000 1.397 171 I CB -1.164 36.733 38.000 -0.173 0.000 1.072 171 I HN -0.265 7.908 8.210 -0.062 0.000 0.417 172 Q N 0.236 119.996 119.800 -0.066 0.000 2.077 172 Q HA -0.410 nan 4.340 nan 0.000 0.206 172 Q C 2.644 178.600 176.000 -0.073 0.000 0.989 172 Q CA 3.259 59.043 55.803 -0.031 0.000 0.853 172 Q CB -0.321 28.463 28.738 0.078 0.000 0.907 172 Q HN -0.344 7.951 8.270 0.042 0.000 0.418 173 E N -1.534 118.633 120.200 -0.055 0.000 2.097 173 E HA -0.291 nan 4.350 nan 0.000 0.196 173 E C 1.584 178.151 176.600 -0.056 0.000 1.000 173 E CA 2.424 58.799 56.400 -0.041 0.000 0.804 173 E CB -0.050 29.622 29.700 -0.046 0.000 0.740 173 E HN -0.193 8.137 8.360 -0.050 0.000 0.454 174 R N -1.870 118.571 120.500 -0.099 0.000 2.978 174 R HA 0.114 nan 4.340 nan 0.000 0.298 174 R C 0.040 176.245 176.300 -0.159 0.000 1.296 174 R CA -1.026 55.015 56.100 -0.100 0.000 1.181 174 R CB -0.739 29.501 30.300 -0.100 0.000 1.348 174 R HN -0.398 7.635 8.270 -0.120 0.165 0.585 175 A N -0.249 122.428 122.820 -0.238 0.000 2.067 175 A HA -0.081 nan 4.320 nan 0.000 0.217 175 A C -0.371 176.895 177.584 -0.530 0.000 1.156 175 A CA 2.524 54.280 52.037 -0.467 0.000 0.683 175 A CB 0.170 18.757 19.000 -0.688 0.000 0.808 175 A HN -0.533 7.407 8.150 -0.186 0.099 0.455 176 Y N -5.972 114.309 120.300 -0.031 0.000 2.626 176 Y HA 0.147 nan 4.550 nan 0.000 0.248 176 Y C -0.833 175.052 175.900 -0.026 0.000 1.147 176 Y CA -1.279 56.806 58.100 -0.025 0.000 1.219 176 Y CB 0.787 39.238 38.460 -0.016 0.000 1.279 176 Y HN -0.303 7.917 8.280 -0.042 0.035 0.541 177 R N -0.151 120.386 120.500 0.062 0.000 2.604 177 R HA 0.109 nan 4.340 nan 0.000 0.261 177 R C -2.433 173.861 176.300 -0.011 0.000 1.080 177 R CA -1.004 55.114 56.100 0.030 0.000 0.917 177 R CB 2.582 32.905 30.300 0.039 0.000 1.252 177 R HN -0.888 7.273 8.270 0.003 0.111 0.456 178 D N 2.635 123.025 120.400 -0.017 0.000 2.294 178 D HA 0.327 nan 4.640 nan 0.000 0.250 178 D C -1.528 174.756 176.300 -0.028 0.000 1.058 178 D CA -0.518 53.463 54.000 -0.032 0.000 0.950 178 D CB 1.213 41.995 40.800 -0.030 0.000 1.158 178 D HN -0.066 8.299 8.370 -0.008 0.000 0.453 179 E N -0.128 120.050 120.200 -0.035 0.000 2.380 179 E HA 0.126 nan 4.350 nan 0.000 0.281 179 E C -0.706 175.873 176.600 -0.035 0.000 0.999 179 E CA -0.662 55.720 56.400 -0.030 0.000 0.800 179 E CB 3.884 33.568 29.700 -0.027 0.000 1.228 179 E HN 0.253 8.587 8.360 -0.044 0.000 0.436 180 V N 0.114 120.009 119.914 -0.031 0.000 2.901 180 V HA 0.015 nan 4.120 nan 0.000 0.307 180 V C -1.819 174.254 176.094 -0.035 0.000 1.084 180 V CA -1.749 60.530 62.300 -0.035 0.000 1.184 180 V CB -1.307 30.497 31.823 -0.031 0.000 0.941 180 V HN 0.456 8.630 8.190 -0.026 0.000 0.493 181 P HA 0.098 nan 4.420 nan 0.000 0.269 181 P C -1.186 176.107 177.300 -0.012 0.000 1.209 181 P CA -0.212 62.869 63.100 -0.033 0.000 0.776 181 P CB 0.487 32.160 31.700 -0.044 0.000 0.876 182 S N 2.485 118.195 115.700 0.017 0.000 2.569 182 S HA -0.104 nan 4.470 nan 0.000 0.274 182 S C 1.999 176.617 174.600 0.030 0.000 1.353 182 S CA 0.398 58.625 58.200 0.045 0.000 1.023 182 S CB 0.176 63.450 63.200 0.123 0.000 0.876 182 S HN -0.057 8.261 8.310 0.013 0.000 0.540 183 L N 2.801 124.033 121.223 0.014 0.000 2.081 183 L HA -0.391 nan 4.340 nan 0.000 0.212 183 L C 1.710 178.576 176.870 -0.006 0.000 1.080 183 L CA 4.181 59.018 54.840 -0.004 0.000 0.754 183 L CB -0.813 41.240 42.059 -0.011 0.000 0.893 183 L HN 0.510 8.748 8.230 0.012 0.000 0.433 184 A N -2.678 120.146 122.820 0.006 0.000 1.884 184 A HA -0.444 nan 4.320 nan 0.000 0.219 184 A C 1.862 179.444 177.584 -0.005 0.000 1.197 184 A CA 3.298 55.310 52.037 -0.042 0.000 0.637 184 A CB -1.371 17.589 19.000 -0.067 0.000 0.827 184 A HN 0.193 8.360 8.150 0.022 -0.004 0.450 185 T N -2.845 111.788 114.554 0.131 0.000 2.857 185 T HA -0.167 nan 4.350 nan 0.000 0.266 185 T C 2.001 176.702 174.700 0.002 0.000 1.048 185 T CA 3.275 65.442 62.100 0.113 0.000 1.139 185 T CB -0.499 68.438 68.868 0.115 0.000 0.874 185 T HN -0.434 7.758 8.240 0.138 0.131 0.455 186 I N 2.180 122.742 120.570 -0.013 0.000 2.226 186 I HA -0.436 nan 4.170 nan 0.000 0.245 186 I C 1.554 177.662 176.117 -0.016 0.000 1.100 186 I CA 2.083 63.362 61.300 -0.035 0.000 1.374 186 I CB -1.929 36.042 38.000 -0.049 0.000 1.057 186 I HN -0.144 8.065 8.210 -0.001 0.000 0.413 187 S N 0.279 115.961 115.700 -0.030 0.000 2.359 187 S HA -0.394 nan 4.470 nan 0.000 0.222 187 S C 2.549 177.123 174.600 -0.044 0.000 1.038 187 S CA 3.786 61.968 58.200 -0.030 0.000 1.051 187 S CB -0.038 63.130 63.200 -0.054 0.000 0.944 187 S HN -0.251 8.029 8.310 -0.034 0.009 0.433 188 L N 1.169 122.295 121.223 -0.162 0.000 1.976 188 L HA -0.440 nan 4.340 nan 0.000 0.223 188 L C 2.411 179.229 176.870 -0.086 0.000 1.081 188 L CA 3.050 57.657 54.840 -0.388 0.000 0.784 188 L CB -0.571 40.992 42.059 -0.826 0.000 0.896 188 L HN -0.233 7.891 8.230 -0.176 0.000 0.438 189 E N -1.517 118.697 120.200 0.025 0.000 2.108 189 E HA -0.470 nan 4.350 nan 0.000 0.203 189 E C 2.783 179.562 176.600 0.300 0.000 1.022 189 E CA 3.120 59.664 56.400 0.241 0.000 0.823 189 E CB -0.380 29.446 29.700 0.210 0.000 0.744 189 E HN 0.176 8.507 8.360 -0.047 0.000 0.456 190 N N -2.276 116.547 118.700 0.204 0.000 2.270 190 N HA -0.059 nan 4.740 nan 0.000 0.181 190 N C 1.745 177.388 175.510 0.222 0.000 1.016 190 N CA 2.308 55.481 53.050 0.204 0.000 0.870 190 N CB 0.023 38.587 38.487 0.128 0.000 0.979 190 N HN -0.102 8.249 8.380 0.126 0.105 0.431 191 S N 1.364 117.198 115.700 0.224 0.000 2.562 191 S HA -0.019 nan 4.470 nan 0.000 0.221 191 S C 0.736 175.547 174.600 0.351 0.000 0.975 191 S CA 1.935 60.271 58.200 0.228 0.000 0.918 191 S CB -0.335 62.964 63.200 0.165 0.000 0.772 191 S HN -0.186 8.101 8.310 0.189 0.136 0.531 192 W N 2.917 124.380 121.300 0.272 0.000 2.304 192 W HA -0.432 nan 4.660 nan 0.000 0.315 192 W C 0.584 177.163 176.519 0.101 0.000 1.233 192 W CA 4.356 61.852 57.345 0.251 0.000 1.261 192 W CB -0.286 29.291 29.460 0.195 0.000 1.150 192 W HN -0.505 7.975 8.180 0.594 0.057 0.494 193 S N -2.312 113.492 115.700 0.174 0.000 2.414 193 S HA -0.223 nan 4.470 nan 0.000 0.227 193 S C 2.289 176.816 174.600 -0.122 0.000 1.022 193 S CA 2.744 60.873 58.200 -0.118 0.000 0.958 193 S CB -0.593 62.630 63.200 0.039 0.000 0.797 193 S HN -0.037 8.459 8.310 0.339 0.017 0.493 194 G N 2.506 111.293 108.800 -0.021 0.000 2.404 194 G HA2 -0.266 nan 3.960 nan 0.000 0.215 194 G HA3 -0.266 nan 3.960 nan 0.000 0.215 194 G C 0.853 175.679 174.900 -0.124 0.000 1.174 194 G CA 1.595 46.661 45.100 -0.056 0.000 0.780 194 G HN -0.135 8.192 8.290 0.062 0.000 0.537 195 L N 0.878 122.068 121.223 -0.055 0.000 2.013 195 L HA -0.501 nan 4.340 nan 0.000 0.212 195 L C 2.156 178.899 176.870 -0.211 0.000 1.073 195 L CA 3.321 58.112 54.840 -0.082 0.000 0.753 195 L CB -0.087 42.045 42.059 0.122 0.000 0.890 195 L HN 0.547 8.695 8.230 0.041 0.106 0.432 196 S N -1.591 113.947 115.700 -0.270 0.000 2.383 196 S HA -0.418 nan 4.470 nan 0.000 0.229 196 S C 1.863 176.291 174.600 -0.287 0.000 1.030 196 S CA 3.737 61.721 58.200 -0.360 0.000 1.002 196 S CB -0.306 62.510 63.200 -0.641 0.000 0.829 196 S HN -0.012 8.026 8.310 -0.275 0.107 0.467 197 K N 1.202 121.441 120.400 -0.268 0.000 2.021 197 K HA -0.278 nan 4.320 nan 0.000 0.205 197 K C 2.189 178.635 176.600 -0.257 0.000 1.047 197 K CA 2.997 59.152 56.287 -0.221 0.000 0.943 197 K CB -0.144 32.250 32.500 -0.177 0.000 0.725 197 K HN -0.534 7.446 8.250 -0.261 0.113 0.439 198 Q N -1.299 118.266 119.800 -0.391 0.000 2.112 198 Q HA -0.331 nan 4.340 nan 0.000 0.206 198 Q C 2.973 178.600 176.000 -0.621 0.000 0.987 198 Q CA 2.634 58.039 55.803 -0.663 0.000 0.858 198 Q CB -0.475 27.504 28.738 -1.265 0.000 0.905 198 Q HN -0.258 7.794 8.270 -0.363 0.000 0.420 199 I N -1.187 119.116 120.570 -0.445 0.000 2.286 199 I HA -0.514 nan 4.170 nan 0.000 0.248 199 I C 2.089 178.247 176.117 0.069 0.000 1.115 199 I CA 3.345 64.601 61.300 -0.073 0.000 1.392 199 I CB -0.330 37.675 38.000 0.007 0.000 1.065 199 I HN -0.006 7.935 8.210 -0.449 0.000 0.418 200 Q N -1.113 118.664 119.800 -0.037 0.000 2.123 200 Q HA -0.246 nan 4.340 nan 0.000 0.199 200 Q C 3.013 179.015 176.000 0.002 0.000 0.966 200 Q CA 2.740 58.535 55.803 -0.012 0.000 0.845 200 Q CB 0.083 28.777 28.738 -0.072 0.000 0.907 200 Q HN -0.726 7.470 8.270 -0.124 0.000 0.439 201 L N -1.609 119.591 121.223 -0.037 0.000 2.549 201 L HA -0.180 nan 4.340 nan 0.000 0.229 201 L C 0.744 177.646 176.870 0.053 0.000 1.158 201 L CA 1.024 55.855 54.840 -0.015 0.000 0.842 201 L CB -0.939 41.086 42.059 -0.057 0.000 0.952 201 L HN 0.312 8.408 8.230 -0.098 0.074 0.452 202 A N -2.170 120.727 122.820 0.128 0.000 2.044 202 A HA -0.021 nan 4.320 nan 0.000 0.213 202 A C 0.110 177.870 177.584 0.294 0.000 1.169 202 A CA 0.901 53.079 52.037 0.236 0.000 0.724 202 A CB 0.142 19.330 19.000 0.314 0.000 0.840 202 A HN -0.472 7.568 8.150 0.110 0.176 0.463 203 Q N -0.293 119.667 119.800 0.266 0.000 2.263 203 Q HA -0.294 nan 4.340 nan 0.000 0.289 203 Q C 0.985 177.017 176.000 0.054 0.000 1.061 203 Q CA 1.196 57.043 55.803 0.074 0.000 0.927 203 Q CB -0.197 28.494 28.738 -0.078 0.000 1.154 203 Q HN -0.750 7.679 8.270 0.264 0.000 0.378 204 G N 3.961 112.788 108.800 0.045 0.000 2.189 204 G HA2 -0.359 nan 3.960 nan 0.000 0.267 204 G HA3 -0.359 nan 3.960 nan 0.000 0.267 204 G C -0.598 174.334 174.900 0.053 0.000 0.975 204 G CA 0.373 45.495 45.100 0.035 0.000 0.644 204 G HN 0.734 9.045 8.290 0.035 0.000 0.537 205 N N 0.159 118.911 118.700 0.086 0.000 2.235 205 N HA 0.130 nan 4.740 nan 0.000 0.231 205 N C -0.673 174.889 175.510 0.088 0.000 1.177 205 N CA -0.577 52.521 53.050 0.080 0.000 0.874 205 N CB 0.616 39.155 38.487 0.086 0.000 1.097 205 N HN 0.058 8.290 8.380 0.118 0.219 0.518 206 N N -3.176 115.587 118.700 0.106 0.000 2.869 206 N HA -0.256 nan 4.740 nan 0.000 0.249 206 N C 0.105 175.677 175.510 0.103 0.000 1.104 206 N CA 0.913 54.020 53.050 0.095 0.000 0.760 206 N CB -1.916 36.602 38.487 0.052 0.000 1.108 206 N HN -0.021 8.367 8.380 0.114 0.060 0.555 207 G N -5.878 103.029 108.800 0.179 0.000 2.189 207 G HA2 -0.465 nan 3.960 nan 0.000 0.267 207 G HA3 -0.465 nan 3.960 nan 0.000 0.267 207 G C -1.129 173.766 174.900 -0.007 0.000 0.975 207 G CA 0.568 45.683 45.100 0.025 0.000 0.644 207 G HN 0.015 8.475 8.290 0.283 0.000 0.537 208 I N 0.187 120.795 120.570 0.063 0.000 2.440 208 I HA 0.074 nan 4.170 nan 0.000 0.294 208 I C -0.762 175.497 176.117 0.237 0.000 0.995 208 I CA 0.190 61.525 61.300 0.059 0.000 1.306 208 I CB 0.786 38.807 38.000 0.035 0.000 1.407 208 I HN -0.886 7.216 8.210 0.092 0.163 0.501 209 F N 6.448 126.383 119.950 -0.025 0.000 2.399 209 F HA 0.065 nan 4.527 nan 0.000 0.342 209 F C 0.321 176.116 175.800 -0.008 0.000 1.106 209 F CA -0.771 57.218 58.000 -0.017 0.000 1.196 209 F CB 0.412 39.398 39.000 -0.022 0.000 1.163 209 F HN -0.014 8.351 8.300 0.108 0.000 0.547 210 R N 1.720 122.310 120.500 0.151 0.000 2.073 210 R HA -0.019 nan 4.340 nan 0.000 0.229 210 R C 0.062 176.407 176.300 0.076 0.000 1.120 210 R CA 1.131 57.279 56.100 0.079 0.000 0.967 210 R CB 0.068 30.387 30.300 0.031 0.000 0.862 210 R HN 0.321 8.791 8.270 0.095 -0.143 0.436 211 T N 1.517 116.117 114.554 0.077 0.000 2.848 211 T HA 0.408 nan 4.350 nan 0.000 0.285 211 T C -2.767 172.019 174.700 0.143 0.000 0.995 211 T CA -2.454 59.691 62.100 0.076 0.000 0.970 211 T CB 1.553 70.438 68.868 0.029 0.000 0.976 211 T HN -0.716 7.778 8.240 0.048 -0.225 0.441 212 P HA 0.148 nan 4.420 nan 0.000 0.287 212 P C -1.397 176.002 177.300 0.165 0.000 1.281 212 P CA -0.996 62.228 63.100 0.207 0.000 0.781 212 P CB 0.621 32.380 31.700 0.098 0.000 0.903 213 I N 5.663 126.375 120.570 0.237 0.000 2.396 213 I HA -0.060 nan 4.170 nan 0.000 0.289 213 I C -0.768 175.410 176.117 0.101 0.000 1.056 213 I CA -0.945 60.445 61.300 0.149 0.000 1.365 213 I CB 0.134 38.244 38.000 0.182 0.000 1.407 213 I HN 0.013 8.463 8.210 0.400 0.000 0.509 214 V N 7.729 127.681 119.914 0.062 0.000 2.348 214 V HA 0.460 nan 4.120 nan 0.000 0.270 214 V C -1.554 174.553 176.094 0.022 0.000 1.037 214 V CA -1.809 60.511 62.300 0.034 0.000 0.872 214 V CB 0.021 31.857 31.823 0.023 0.000 1.002 214 V HN 0.178 8.402 8.190 0.058 0.000 0.464 215 L N 8.436 129.664 121.223 0.007 0.000 2.360 215 L HA 0.378 nan 4.340 nan 0.000 0.271 215 L C -0.007 176.845 176.870 -0.030 0.000 1.057 215 L CA -0.961 53.869 54.840 -0.016 0.000 0.803 215 L CB 1.667 43.703 42.059 -0.040 0.000 1.207 215 L HN -0.089 8.145 8.230 0.006 0.000 0.445 216 V N 1.888 121.780 119.914 -0.038 0.000 2.331 216 V HA -0.336 nan 4.120 nan 0.000 0.242 216 V C 0.889 176.945 176.094 -0.063 0.000 1.034 216 V CA 3.186 65.462 62.300 -0.040 0.000 1.027 216 V CB -0.045 31.759 31.823 -0.031 0.000 0.667 216 V HN 0.226 8.395 8.190 -0.035 0.000 0.457 217 D N -2.105 118.239 120.400 -0.093 0.000 3.251 217 D HA -0.434 nan 4.640 nan 0.000 0.206 217 D C -0.926 175.293 176.300 -0.135 0.000 1.534 217 D CA 2.386 56.293 54.000 -0.156 0.000 1.032 217 D CB 0.051 40.740 40.800 -0.185 0.000 0.650 217 D HN -0.003 8.317 8.370 -0.085 0.000 0.735 218 N N 0.884 119.482 118.700 -0.170 0.000 2.994 218 N HA -0.008 nan 4.740 nan 0.000 0.306 218 N C -1.460 174.004 175.510 -0.077 0.000 1.348 218 N CA 0.185 53.167 53.050 -0.113 0.000 1.109 218 N CB -0.177 38.233 38.487 -0.129 0.000 1.415 218 N HN 0.061 8.296 8.380 -0.242 0.000 0.529 219 K N 1.457 121.819 120.400 -0.064 0.000 3.084 219 K HA 0.177 nan 4.320 nan 0.000 0.172 219 K C 0.053 176.633 176.600 -0.034 0.000 1.078 219 K CA -0.906 55.355 56.287 -0.043 0.000 0.875 219 K CB 0.327 32.803 32.500 -0.041 0.000 1.064 219 K HN -0.603 7.526 8.250 -0.070 0.079 0.597 220 G N 2.578 111.359 108.800 -0.031 0.000 4.637 220 G HA2 -0.471 nan 3.960 nan 0.000 0.359 220 G HA3 -0.471 nan 3.960 nan 0.000 0.359 220 G C -0.179 174.709 174.900 -0.021 0.000 1.577 220 G CA 1.667 46.754 45.100 -0.021 0.000 1.463 220 G HN 0.442 8.656 8.290 -0.034 0.056 0.849 221 N N 1.744 120.432 118.700 -0.019 0.000 2.371 221 N HA 0.150 nan 4.740 nan 0.000 0.291 221 N C -2.175 173.324 175.510 -0.018 0.000 1.053 221 N CA -0.740 52.299 53.050 -0.018 0.000 0.870 221 N CB 1.471 39.950 38.487 -0.013 0.000 1.503 221 N HN -0.472 7.887 8.380 -0.019 0.010 0.485 222 R N -0.590 119.899 120.500 -0.020 0.000 2.506 222 R HA -0.243 nan 4.340 nan 0.000 0.325 222 R C -1.566 174.722 176.300 -0.020 0.000 1.002 222 R CA 0.044 56.134 56.100 -0.016 0.000 0.620 222 R CB -1.807 28.486 30.300 -0.011 0.000 1.773 222 R HN 0.025 8.282 8.270 -0.022 0.000 0.429 223 V N 2.976 122.876 119.914 -0.023 0.000 2.850 223 V HA 0.443 nan 4.120 nan 0.000 0.315 223 V C -1.548 174.537 176.094 -0.015 0.000 1.064 223 V CA -1.504 60.780 62.300 -0.027 0.000 0.979 223 V CB 3.539 35.338 31.823 -0.040 0.000 1.039 223 V HN 0.673 8.748 8.190 -0.023 0.101 0.452 224 Q N 0.420 120.209 119.800 -0.019 0.000 2.275 224 Q HA 0.410 nan 4.340 nan 0.000 0.266 224 Q C -1.285 174.698 176.000 -0.029 0.000 1.002 224 Q CA -1.097 54.701 55.803 -0.007 0.000 0.761 224 Q CB 2.742 31.476 28.738 -0.006 0.000 1.255 224 Q HN 0.187 8.439 8.270 -0.029 0.000 0.446 225 I N 5.735 126.301 120.570 -0.007 0.000 2.441 225 I HA 0.118 nan 4.170 nan 0.000 0.287 225 I C -0.210 175.801 176.117 -0.176 0.000 1.049 225 I CA -1.344 59.906 61.300 -0.084 0.000 1.381 225 I CB -0.317 37.704 38.000 0.035 0.000 1.409 225 I HN 0.937 9.172 8.210 0.041 0.000 0.523 226 T N -0.695 113.606 114.554 -0.423 0.000 3.009 226 T HA 0.201 nan 4.350 nan 0.000 0.267 226 T C -0.957 173.285 174.700 -0.762 0.000 0.942 226 T CA -0.054 61.794 62.100 -0.421 0.000 0.883 226 T CB 1.547 70.306 68.868 -0.182 0.000 1.192 226 T HN 0.534 8.534 8.240 -0.399 0.000 0.524 227 N N -1.727 116.393 118.700 -0.966 0.000 3.039 227 N HA 0.341 nan 4.740 nan 0.000 0.257 227 N C 0.126 175.212 175.510 -0.706 0.000 1.497 227 N CA -0.917 51.665 53.050 -0.781 0.000 0.861 227 N CB 1.765 40.040 38.487 -0.353 0.000 1.479 227 N HN -0.768 7.080 8.380 -0.887 0.000 0.547 228 V N -9.844 109.814 119.914 -0.426 0.000 3.623 228 V HA 0.327 nan 4.120 nan 0.000 0.271 228 V C 0.600 176.545 176.094 -0.248 0.000 1.248 228 V CA 1.342 63.439 62.300 -0.338 0.000 1.156 228 V CB -1.265 30.177 31.823 -0.636 0.000 0.870 228 V HN 0.329 8.303 8.190 -0.360 0.000 0.453 229 T N -4.729 109.697 114.554 -0.214 0.000 3.043 229 T HA -0.074 nan 4.350 nan 0.000 0.263 229 T C 0.911 175.546 174.700 -0.109 0.000 1.094 229 T CA 0.809 62.830 62.100 -0.133 0.000 1.127 229 T CB -0.098 68.707 68.868 -0.106 0.000 0.905 229 T HN 0.111 8.480 8.240 -0.246 -0.276 0.490 230 S N 2.059 117.674 115.700 -0.142 0.000 2.554 230 S HA -0.208 nan 4.470 nan 0.000 0.290 230 S C 0.993 175.560 174.600 -0.056 0.000 1.309 230 S CA 0.793 58.929 58.200 -0.105 0.000 1.047 230 S CB 1.037 64.156 63.200 -0.136 0.000 0.828 230 S HN -0.600 7.733 8.310 -0.199 -0.143 0.509 231 K N 5.008 125.387 120.400 -0.035 0.000 2.365 231 K HA -0.032 nan 4.320 nan 0.000 0.197 231 K C 1.461 178.073 176.600 0.021 0.000 1.042 231 K CA 2.265 58.548 56.287 -0.008 0.000 0.987 231 K CB -0.507 31.988 32.500 -0.009 0.000 0.779 231 K HN 0.526 8.749 8.250 -0.045 0.000 0.484 232 V N 0.047 119.975 119.914 0.023 0.000 2.720 232 V HA -0.207 nan 4.120 nan 0.000 0.256 232 V C 0.553 176.723 176.094 0.127 0.000 1.082 232 V CA 2.879 65.225 62.300 0.077 0.000 1.101 232 V CB -0.554 31.311 31.823 0.071 0.000 0.693 232 V HN -0.268 7.920 8.190 -0.004 0.000 0.479 233 V N -0.430 119.533 119.914 0.080 0.000 2.521 233 V HA -0.088 nan 4.120 nan 0.000 0.239 233 V C 1.878 178.002 176.094 0.050 0.000 1.053 233 V CA 3.519 65.866 62.300 0.079 0.000 1.073 233 V CB -0.202 31.650 31.823 0.048 0.000 0.746 233 V HN -0.141 7.933 8.190 0.040 0.140 0.476 234 T N -3.633 110.934 114.554 0.022 0.000 2.951 234 T HA -0.079 nan 4.350 nan 0.000 0.268 234 T C 1.384 176.104 174.700 0.034 0.000 1.073 234 T CA 2.797 64.909 62.100 0.020 0.000 1.134 234 T CB 0.080 68.949 68.868 0.002 0.000 0.884 234 T HN 0.105 8.348 8.240 0.004 0.000 0.479 235 S N -1.019 114.709 115.700 0.047 0.000 2.631 235 S HA 0.164 nan 4.470 nan 0.000 0.246 235 S C 0.778 175.429 174.600 0.086 0.000 1.068 235 S CA 1.040 59.273 58.200 0.055 0.000 0.995 235 S CB 1.868 65.096 63.200 0.046 0.000 0.944 235 S HN 0.016 8.210 8.310 0.051 0.147 0.529 236 N N 2.771 121.544 118.700 0.121 0.000 2.531 236 N HA 0.095 nan 4.740 nan 0.000 0.223 236 N C -0.513 175.148 175.510 0.253 0.000 1.023 236 N CA 0.396 53.567 53.050 0.202 0.000 1.124 236 N CB 1.527 40.143 38.487 0.215 0.000 1.427 236 N HN -0.759 7.687 8.380 0.110 0.000 0.558 237 I N 1.270 122.016 120.570 0.293 0.000 2.826 237 I HA -0.340 nan 4.170 nan 0.000 0.295 237 I C -0.052 176.076 176.117 0.018 0.000 1.213 237 I CA 1.947 63.329 61.300 0.137 0.000 1.436 237 I CB 0.540 38.634 38.000 0.157 0.000 1.348 237 I HN 0.087 8.474 8.210 0.295 0.000 0.570 238 Q N 6.420 126.176 119.800 -0.074 0.000 2.353 238 Q HA 0.235 nan 4.340 nan 0.000 0.240 238 Q C -0.947 174.999 176.000 -0.090 0.000 0.868 238 Q CA -0.354 55.405 55.803 -0.073 0.000 0.944 238 Q CB 2.237 30.921 28.738 -0.089 0.000 1.104 238 Q HN 0.699 8.771 8.270 -0.186 0.086 0.531 239 L N -3.442 117.758 121.223 -0.039 0.000 2.455 239 L HA 0.448 nan 4.340 nan 0.000 0.264 239 L C -1.689 175.245 176.870 0.106 0.000 0.968 239 L CA -0.890 53.963 54.840 0.022 0.000 0.827 239 L CB 4.179 46.287 42.059 0.082 0.000 1.317 239 L HN -0.736 7.476 8.230 -0.030 0.000 0.407 240 L N 1.201 122.393 121.223 -0.051 0.000 2.317 240 L HA 0.514 nan 4.340 nan 0.000 0.281 240 L C -1.595 175.080 176.870 -0.324 0.000 1.024 240 L CA -1.568 53.132 54.840 -0.233 0.000 0.810 240 L CB 2.348 44.292 42.059 -0.191 0.000 1.240 240 L HN 0.574 8.755 8.230 -0.082 0.000 0.427 241 L N 3.209 123.982 121.223 -0.750 0.000 2.313 241 L HA -0.021 nan 4.340 nan 0.000 0.282 241 L C -1.733 174.907 176.870 -0.383 0.000 1.092 241 L CA -0.574 53.850 54.840 -0.692 0.000 0.831 241 L CB 0.917 42.291 42.059 -1.140 0.000 1.159 241 L HN -0.239 7.397 8.230 -0.991 0.000 0.442 242 N N 5.139 123.702 118.700 -0.230 0.000 2.458 242 N HA -0.060 nan 4.740 nan 0.000 0.258 242 N C 1.435 176.855 175.510 -0.151 0.000 1.219 242 N CA 1.004 53.960 53.050 -0.156 0.000 0.902 242 N CB 1.705 40.131 38.487 -0.101 0.000 1.076 242 N HN 0.083 8.346 8.380 -0.194 0.000 0.455 243 T N 4.145 118.623 114.554 -0.128 0.000 3.007 243 T HA -0.122 nan 4.350 nan 0.000 0.270 243 T C 2.056 176.708 174.700 -0.080 0.000 1.107 243 T CA 2.750 64.783 62.100 -0.112 0.000 1.118 243 T CB -0.451 68.359 68.868 -0.096 0.000 0.889 243 T HN 0.204 8.549 8.240 -0.118 -0.177 0.506 244 R N 1.615 122.073 120.500 -0.070 0.000 2.159 244 R HA -0.178 nan 4.340 nan 0.000 0.237 244 R C 0.683 176.956 176.300 -0.045 0.000 1.131 244 R CA 1.863 57.932 56.100 -0.051 0.000 0.982 244 R CB -0.940 29.332 30.300 -0.047 0.000 0.868 244 R HN 0.339 8.519 8.270 -0.076 0.045 0.453 245 N N -2.954 115.710 118.700 -0.060 0.000 2.238 245 N HA 0.135 nan 4.740 nan 0.000 0.222 245 N C -0.916 174.571 175.510 -0.038 0.000 1.133 245 N CA 0.403 53.428 53.050 -0.042 0.000 0.854 245 N CB 0.699 39.154 38.487 -0.053 0.000 1.041 245 N HN -0.176 8.016 8.380 -0.083 0.138 0.510 246 I N 0.000 120.536 120.570 -0.057 0.000 2.984 246 I HA 0.000 nan 4.170 nan 0.000 0.288 246 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 246 I CB 0.000 37.940 38.000 -0.100 0.000 1.214 246 I HN 0.000 8.024 8.210 -0.060 0.150 0.494