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 1ocr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAYPMQLGFQ DATSPIMEEL LHFHDHTLMI VFLISSLVLY IISLMLTTKL DATA SEQUENCE THTSTMDAQE VETIWTILPA IILILIALPS LRILYMMDEI NNPSLTVKTM DATA SEQUENCE GHQWYWSYEY TDYEDLSFDS YMIPTSELKP GELRLLEVDN RVVLPMEMTI DATA SEQUENCE RMLVSSEDVL HSWAVPSLGL KTDAIPGRLN QTTLMSSRPG LYYGQCSEIC DATA SEQUENCE GSNHSFMPIV LELVPLKYFE KWSASML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.106 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N 1.144 123.967 122.820 0.005 0.000 2.309 2 A HA 0.796 5.116 4.320 0.000 0.000 0.298 2 A C -1.289 176.258 177.584 -0.062 0.000 1.165 2 A CA -0.515 51.457 52.037 -0.107 0.000 0.821 2 A CB 0.078 18.984 19.000 -0.158 0.000 1.102 2 A HN 0.852 nan 8.150 nan 0.000 0.500 3 Y N 0.431 120.723 120.300 -0.014 0.000 2.534 3 Y HA 0.712 5.262 4.550 0.000 0.000 0.329 3 Y C -2.681 173.210 175.900 -0.016 0.000 1.154 3 Y CA -3.728 54.361 58.100 -0.018 0.000 1.192 3 Y CB -0.515 37.940 38.460 -0.008 0.000 1.275 3 Y HN 0.401 nan 8.280 nan 0.000 0.491 4 P HA 0.018 nan 4.420 nan 0.000 0.265 4 P C 0.023 177.356 177.300 0.055 0.000 1.193 4 P CA 0.347 63.473 63.100 0.044 0.000 0.765 4 P CB 0.301 32.035 31.700 0.057 0.000 0.823 5 M N -0.438 119.156 119.600 -0.009 0.000 2.653 5 M HA -0.277 4.203 4.480 0.000 0.000 0.203 5 M C -0.185 176.101 176.300 -0.023 0.000 0.502 5 M CA 0.691 55.989 55.300 -0.004 0.000 0.601 5 M CB -0.770 31.851 32.600 0.036 0.000 2.228 5 M HN 0.497 nan 8.290 nan 0.000 0.711 6 Q N 0.211 119.912 119.800 -0.165 0.000 2.340 6 Q HA 0.256 4.596 4.340 0.000 0.000 0.249 6 Q C 0.344 176.252 176.000 -0.154 0.000 0.957 6 Q CA -0.314 55.315 55.803 -0.289 0.000 0.882 6 Q CB 0.874 29.142 28.738 -0.784 0.000 1.235 6 Q HN 0.563 nan 8.270 nan 0.000 0.439 7 L N 2.318 123.490 121.223 -0.085 0.000 2.433 7 L HA 0.361 4.701 4.340 0.000 0.000 0.200 7 L C 0.916 177.725 176.870 -0.101 0.000 1.059 7 L CA 1.364 56.168 54.840 -0.061 0.000 0.835 7 L CB -0.496 41.565 42.059 0.002 0.000 1.076 7 L HN 0.760 nan 8.230 nan 0.000 0.481 8 G N -2.128 106.626 108.800 -0.077 0.000 2.782 8 G HA2 0.321 4.281 3.960 0.000 0.000 0.201 8 G HA3 0.321 4.281 3.960 0.000 0.000 0.201 8 G C -0.812 173.979 174.900 -0.182 0.000 1.374 8 G CA -0.442 44.571 45.100 -0.145 0.000 1.039 8 G HN -0.161 nan 8.290 nan 0.000 0.576 9 F N 0.525 120.441 119.950 -0.057 0.000 2.444 9 F HA 0.276 4.803 4.527 0.000 0.000 0.331 9 F C 1.384 177.173 175.800 -0.018 0.000 1.167 9 F CA -0.095 57.861 58.000 -0.073 0.000 1.262 9 F CB 0.643 39.586 39.000 -0.094 0.000 1.196 9 F HN 0.240 nan 8.300 nan 0.000 0.583 10 Q N 0.815 120.749 119.800 0.224 0.000 2.421 10 Q HA 0.048 4.388 4.340 0.000 0.000 0.255 10 Q C -0.757 175.333 176.000 0.150 0.000 1.013 10 Q CA -0.526 55.377 55.803 0.165 0.000 0.895 10 Q CB 0.378 29.187 28.738 0.119 0.000 1.271 10 Q HN 0.442 nan 8.270 nan 0.000 0.460 11 D N 0.743 121.239 120.400 0.160 0.000 2.472 11 D HA 0.109 4.749 4.640 0.000 0.000 0.237 11 D C -0.604 175.706 176.300 0.017 0.000 1.141 11 D CA 0.315 54.371 54.000 0.094 0.000 0.875 11 D CB 0.550 41.407 40.800 0.096 0.000 1.192 11 D HN 0.546 nan 8.370 nan 0.000 0.450 12 A N 1.983 124.784 122.820 -0.032 0.000 2.409 12 A HA 0.294 4.614 4.320 0.000 0.000 0.267 12 A C 1.102 178.611 177.584 -0.125 0.000 1.127 12 A CA -0.219 51.758 52.037 -0.100 0.000 0.795 12 A CB 0.331 19.255 19.000 -0.127 0.000 1.061 12 A HN 0.553 nan 8.150 nan 0.000 0.502 13 T N 1.152 115.578 114.554 -0.213 0.000 3.037 13 T HA 0.122 4.472 4.350 0.000 0.000 0.251 13 T C 0.976 175.539 174.700 -0.228 0.000 1.079 13 T CA 0.996 62.907 62.100 -0.316 0.000 1.067 13 T CB -0.154 68.299 68.868 -0.690 0.000 0.948 13 T HN 0.924 nan 8.240 nan 0.000 0.496 14 S N 0.374 115.966 115.700 -0.180 0.000 2.709 14 S HA 0.526 4.996 4.470 0.000 0.000 0.302 14 S C -2.570 171.968 174.600 -0.104 0.000 1.127 14 S CA -1.515 56.607 58.200 -0.131 0.000 0.905 14 S CB 1.952 65.076 63.200 -0.126 0.000 1.151 14 S HN -0.222 nan 8.310 nan 0.000 0.510 15 P HA 0.045 nan 4.420 nan 0.000 0.217 15 P C 1.685 178.943 177.300 -0.071 0.000 1.151 15 P CA 0.793 63.857 63.100 -0.060 0.000 0.828 15 P CB -0.236 31.441 31.700 -0.039 0.000 0.788 16 I N -4.051 116.472 120.570 -0.078 0.000 2.252 16 I HA -0.166 4.004 4.170 0.000 0.000 0.245 16 I C 2.172 178.217 176.117 -0.120 0.000 1.102 16 I CA 1.604 62.853 61.300 -0.086 0.000 1.385 16 I CB -0.962 36.990 38.000 -0.081 0.000 1.064 16 I HN -0.156 nan 8.210 nan 0.000 0.414 17 M N 1.766 121.280 119.600 -0.144 0.000 2.213 17 M HA -0.159 4.321 4.480 0.000 0.000 0.263 17 M C 2.044 178.216 176.300 -0.214 0.000 1.062 17 M CA 1.771 56.954 55.300 -0.196 0.000 1.105 17 M CB -0.650 31.831 32.600 -0.198 0.000 1.385 17 M HN 0.266 nan 8.290 nan 0.000 0.417 18 E N -0.569 119.520 120.200 -0.185 0.000 2.028 18 E HA -0.194 4.156 4.350 0.000 0.000 0.191 18 E C 1.970 178.380 176.600 -0.317 0.000 0.988 18 E CA 1.204 57.451 56.400 -0.254 0.000 0.799 18 E CB -0.155 29.451 29.700 -0.156 0.000 0.755 18 E HN 0.479 nan 8.360 nan 0.000 0.447 19 E N 0.755 120.869 120.200 -0.143 0.000 2.070 19 E HA -0.215 4.135 4.350 0.000 0.000 0.197 19 E C 2.269 178.861 176.600 -0.014 0.000 1.004 19 E CA 0.941 57.316 56.400 -0.041 0.000 0.805 19 E CB -0.281 29.403 29.700 -0.025 0.000 0.744 19 E HN 0.318 nan 8.360 nan 0.000 0.451 20 L N 0.361 121.540 121.223 -0.073 0.000 2.083 20 L HA -0.173 4.167 4.340 0.000 0.000 0.209 20 L C 2.671 179.553 176.870 0.019 0.000 1.083 20 L CA 0.704 55.537 54.840 -0.012 0.000 0.752 20 L CB -0.476 41.484 42.059 -0.166 0.000 0.899 20 L HN 0.124 nan 8.230 nan 0.000 0.433 21 L N -0.919 120.221 121.223 -0.138 0.000 2.042 21 L HA -0.262 4.078 4.340 0.000 0.000 0.210 21 L C 2.826 179.790 176.870 0.157 0.000 1.076 21 L CA 1.176 56.000 54.840 -0.027 0.000 0.749 21 L CB -0.798 41.173 42.059 -0.146 0.000 0.893 21 L HN 0.390 nan 8.230 nan 0.000 0.432 22 H N -1.466 117.698 119.070 0.156 0.000 2.395 22 H HA -0.155 4.401 4.556 0.000 0.000 0.299 22 H C 1.921 177.374 175.328 0.208 0.000 1.070 22 H CA 1.239 57.380 56.048 0.155 0.000 1.356 22 H CB -0.488 29.337 29.762 0.106 0.000 1.401 22 H HN 0.277 nan 8.280 nan 0.000 0.524 23 F N 1.400 121.471 119.950 0.202 0.000 2.186 23 F HA -0.168 4.359 4.527 0.000 0.000 0.299 23 F C 2.676 178.628 175.800 0.252 0.000 1.090 23 F CA 1.428 59.534 58.000 0.176 0.000 1.307 23 F CB -0.413 38.655 39.000 0.114 0.000 1.019 23 F HN 0.234 nan 8.300 nan 0.000 0.489 24 H N -0.432 118.663 119.070 0.042 0.000 2.423 24 H HA -0.120 4.436 4.556 0.000 0.000 0.297 24 H C 1.437 176.746 175.328 -0.031 0.000 1.075 24 H CA 1.660 57.679 56.048 -0.049 0.000 1.342 24 H CB -0.153 29.753 29.762 0.241 0.000 1.395 24 H HN 0.214 nan 8.280 nan 0.000 0.530 25 D N -0.273 120.180 120.400 0.088 0.000 2.117 25 D HA -0.152 4.488 4.640 0.000 0.000 0.197 25 D C 2.127 178.411 176.300 -0.027 0.000 0.987 25 D CA 1.323 55.347 54.000 0.040 0.000 0.829 25 D CB -0.450 40.455 40.800 0.175 0.000 0.961 25 D HN 0.572 nan 8.370 nan 0.000 0.460 26 H N 0.220 119.227 119.070 -0.106 0.000 2.293 26 H HA -0.077 4.479 4.556 0.000 0.000 0.300 26 H C 1.830 177.024 175.328 -0.223 0.000 1.082 26 H CA 2.585 58.563 56.048 -0.116 0.000 1.308 26 H CB -0.329 29.401 29.762 -0.052 0.000 1.375 26 H HN -0.065 nan 8.280 nan 0.000 0.495 27 T N 0.901 115.190 114.554 -0.442 0.000 2.708 27 T HA -0.142 4.208 4.350 0.000 0.000 0.266 27 T C 2.024 176.444 174.700 -0.466 0.000 1.037 27 T CA 1.280 63.066 62.100 -0.522 0.000 1.146 27 T CB -0.480 68.031 68.868 -0.594 0.000 0.865 27 T HN 0.197 nan 8.240 nan 0.000 0.435 28 L N 0.938 121.839 121.223 -0.537 0.000 2.131 28 L HA 0.056 4.396 4.340 0.000 0.000 0.210 28 L C 2.351 178.948 176.870 -0.456 0.000 1.092 28 L CA 1.553 56.027 54.840 -0.612 0.000 0.759 28 L CB -0.600 41.058 42.059 -0.669 0.000 0.903 28 L HN 0.288 nan 8.230 nan 0.000 0.435 29 M N -1.238 118.230 119.600 -0.219 0.000 2.086 29 M HA -0.249 4.231 4.480 0.000 0.000 0.261 29 M C 2.178 178.434 176.300 -0.074 0.000 1.067 29 M CA 2.043 57.325 55.300 -0.030 0.000 1.116 29 M CB -0.189 32.387 32.600 -0.039 0.000 1.348 29 M HN 0.284 nan 8.290 nan 0.000 0.407 30 I N -0.076 120.373 120.570 -0.202 0.000 2.226 30 I HA -0.228 3.942 4.170 0.000 0.000 0.245 30 I C 2.456 178.481 176.117 -0.152 0.000 1.100 30 I CA 1.360 62.555 61.300 -0.175 0.000 1.374 30 I CB -0.556 37.301 38.000 -0.238 0.000 1.057 30 I HN 0.388 nan 8.210 nan 0.000 0.413 31 V N -0.774 118.990 119.914 -0.250 0.000 2.759 31 V HA -0.226 3.894 4.120 0.000 0.000 0.256 31 V C 2.249 178.245 176.094 -0.164 0.000 1.080 31 V CA 1.532 63.687 62.300 -0.241 0.000 1.101 31 V CB -0.715 30.918 31.823 -0.317 0.000 0.698 31 V HN 0.176 nan 8.190 nan 0.000 0.477 32 F N -0.035 119.864 119.950 -0.084 0.000 2.163 32 F HA 0.116 4.643 4.527 0.000 0.000 0.297 32 F C 2.223 177.993 175.800 -0.049 0.000 1.094 32 F CA 1.389 59.353 58.000 -0.060 0.000 1.290 32 F CB -0.710 38.256 39.000 -0.058 0.000 1.017 32 F HN 0.121 nan 8.300 nan 0.000 0.483 33 L N -0.203 121.100 121.223 0.133 0.000 1.970 33 L HA -0.264 4.076 4.340 0.000 0.000 0.212 33 L C 2.368 179.257 176.870 0.031 0.000 1.071 33 L CA 1.525 56.398 54.840 0.055 0.000 0.751 33 L CB -0.434 41.632 42.059 0.011 0.000 0.889 33 L HN 0.006 nan 8.230 nan 0.000 0.432 34 I N 0.240 120.813 120.570 0.006 0.000 2.163 34 I HA -0.265 3.905 4.170 0.000 0.000 0.243 34 I C 2.918 179.043 176.117 0.013 0.000 1.085 34 I CA 1.887 63.185 61.300 -0.004 0.000 1.347 34 I CB -1.650 36.333 38.000 -0.028 0.000 1.044 34 I HN 0.440 nan 8.210 nan 0.000 0.408 35 S N 0.736 116.453 115.700 0.028 0.000 2.423 35 S HA -0.135 4.335 4.470 0.000 0.000 0.231 35 S C 2.068 176.707 174.600 0.065 0.000 1.014 35 S CA 1.256 59.482 58.200 0.043 0.000 0.965 35 S CB -0.746 62.489 63.200 0.058 0.000 0.785 35 S HN 0.584 nan 8.310 nan 0.000 0.495 36 S N 1.648 117.396 115.700 0.080 0.000 2.414 36 S HA 0.101 4.571 4.470 0.000 0.000 0.227 36 S C 1.762 176.411 174.600 0.082 0.000 1.022 36 S CA 0.580 58.828 58.200 0.080 0.000 0.958 36 S CB -0.701 62.541 63.200 0.069 0.000 0.797 36 S HN 0.363 nan 8.310 nan 0.000 0.493 37 L N 2.113 123.364 121.223 0.046 0.000 1.994 37 L HA 0.059 4.399 4.340 0.000 0.000 0.208 37 L C 2.509 179.418 176.870 0.064 0.000 1.071 37 L CA 1.536 56.392 54.840 0.026 0.000 0.745 37 L CB -0.825 41.233 42.059 -0.002 0.000 0.892 37 L HN 0.223 nan 8.230 nan 0.000 0.431 38 V N -0.467 119.473 119.914 0.043 0.000 2.392 38 V HA -0.267 3.853 4.120 0.000 0.000 0.249 38 V C 2.445 178.572 176.094 0.055 0.000 1.059 38 V CA 1.769 64.088 62.300 0.032 0.000 1.051 38 V CB -0.597 31.227 31.823 0.002 0.000 0.658 38 V HN 0.493 nan 8.190 nan 0.000 0.455 39 L N -1.187 120.079 121.223 0.071 0.000 2.131 39 L HA -0.073 4.267 4.340 0.000 0.000 0.206 39 L C 2.197 179.127 176.870 0.101 0.000 1.087 39 L CA 1.769 56.649 54.840 0.066 0.000 0.767 39 L CB -0.770 41.322 42.059 0.055 0.000 0.917 39 L HN 0.423 nan 8.230 nan 0.000 0.441 40 Y N -0.124 120.177 120.300 0.001 0.000 2.133 40 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 40 Y C 2.360 178.262 175.900 0.005 0.000 1.134 40 Y CA 1.785 59.887 58.100 0.003 0.000 1.133 40 Y CB -0.146 38.317 38.460 0.005 0.000 0.987 40 Y HN 0.111 nan 8.280 nan 0.000 0.502 41 I N 0.447 121.204 120.570 0.311 0.000 2.127 41 I HA -0.350 3.820 4.170 0.000 0.000 0.241 41 I C 2.573 178.746 176.117 0.093 0.000 1.075 41 I CA 1.662 63.080 61.300 0.197 0.000 1.334 41 I CB -1.461 36.610 38.000 0.119 0.000 1.040 41 I HN 0.333 nan 8.210 nan 0.000 0.405 42 I N 1.125 121.729 120.570 0.055 0.000 2.208 42 I HA -0.331 3.839 4.170 0.000 0.000 0.245 42 I C 2.695 178.809 176.117 -0.005 0.000 1.097 42 I CA 1.912 63.223 61.300 0.017 0.000 1.363 42 I CB -0.255 37.748 38.000 0.006 0.000 1.051 42 I HN 0.323 nan 8.210 nan 0.000 0.413 43 S N 0.701 116.383 115.700 -0.030 0.000 2.406 43 S HA -0.143 4.327 4.470 0.000 0.000 0.228 43 S C 1.927 176.475 174.600 -0.088 0.000 1.020 43 S CA 0.512 58.666 58.200 -0.077 0.000 0.965 43 S CB -0.652 62.467 63.200 -0.134 0.000 0.798 43 S HN 0.333 nan 8.310 nan 0.000 0.488 44 L N 1.473 122.650 121.223 -0.077 0.000 2.017 44 L HA 0.064 4.404 4.340 0.000 0.000 0.208 44 L C 2.414 179.284 176.870 -0.000 0.000 1.073 44 L CA 1.810 56.627 54.840 -0.038 0.000 0.745 44 L CB -0.774 41.326 42.059 0.067 0.000 0.894 44 L HN 0.216 nan 8.230 nan 0.000 0.432 45 M N -1.138 118.472 119.600 0.016 0.000 2.213 45 M HA -0.137 4.343 4.480 0.000 0.000 0.263 45 M C 1.971 178.274 176.300 0.006 0.000 1.062 45 M CA 1.455 56.766 55.300 0.018 0.000 1.105 45 M CB -0.946 31.666 32.600 0.020 0.000 1.385 45 M HN 0.274 nan 8.290 nan 0.000 0.417 46 L N -0.124 121.095 121.223 -0.007 0.000 2.628 46 L HA 0.051 4.391 4.340 0.000 0.000 0.229 46 L C 1.116 177.977 176.870 -0.015 0.000 1.137 46 L CA 0.214 55.048 54.840 -0.010 0.000 0.909 46 L CB -0.374 41.676 42.059 -0.014 0.000 1.137 46 L HN 0.303 nan 8.230 nan 0.000 0.470 47 T N -4.916 109.627 114.554 -0.018 0.000 3.248 47 T HA 0.159 4.509 4.350 0.000 0.000 0.271 47 T C 0.368 175.062 174.700 -0.010 0.000 1.005 47 T CA -0.246 61.841 62.100 -0.021 0.000 0.902 47 T CB 0.290 69.134 68.868 -0.040 0.000 1.102 47 T HN 0.005 nan 8.240 nan 0.000 0.548 48 T N 0.350 114.904 114.554 0.000 0.000 2.909 48 T HA 0.429 4.779 4.350 0.000 0.000 0.299 48 T C 0.209 174.915 174.700 0.011 0.000 1.073 48 T CA -0.765 61.340 62.100 0.007 0.000 0.999 48 T CB 1.548 70.424 68.868 0.015 0.000 1.098 48 T HN -0.151 nan 8.240 nan 0.000 0.477 49 K N 2.305 122.712 120.400 0.011 0.000 2.361 49 K HA 0.266 4.586 4.320 0.000 0.000 0.196 49 K C 0.774 177.385 176.600 0.018 0.000 1.039 49 K CA 0.107 56.401 56.287 0.012 0.000 1.001 49 K CB -0.095 32.410 32.500 0.008 0.000 0.795 49 K HN 0.561 nan 8.250 nan 0.000 0.495 50 L N 2.343 123.579 121.223 0.023 0.000 2.485 50 L HA -0.009 4.331 4.340 0.000 0.000 0.275 50 L C 0.840 177.736 176.870 0.044 0.000 1.207 50 L CA 0.361 55.219 54.840 0.031 0.000 0.855 50 L CB 0.139 42.219 42.059 0.036 0.000 1.114 50 L HN 0.151 nan 8.230 nan 0.000 0.485 51 T N -1.807 112.778 114.554 0.052 0.000 2.901 51 T HA 0.480 4.830 4.350 0.000 0.000 0.293 51 T C -0.654 174.120 174.700 0.123 0.000 1.084 51 T CA -0.697 61.447 62.100 0.073 0.000 1.008 51 T CB 2.160 71.057 68.868 0.049 0.000 1.170 51 T HN 0.659 nan 8.240 nan 0.000 0.509 52 H N 1.036 120.114 119.070 0.013 0.000 2.965 52 H HA 0.251 4.807 4.556 0.000 0.000 0.280 52 H C 0.550 175.887 175.328 0.015 0.000 1.463 52 H CA -0.050 56.006 56.048 0.013 0.000 1.531 52 H CB 0.416 30.187 29.762 0.016 0.000 2.058 52 H HN 0.897 nan 8.280 nan 0.000 0.677 53 T N -0.562 114.119 114.554 0.211 0.000 3.100 53 T HA 0.098 4.448 4.350 0.000 0.000 0.253 53 T C 1.113 175.901 174.700 0.148 0.000 1.118 53 T CA 0.440 62.622 62.100 0.137 0.000 1.058 53 T CB 0.123 69.035 68.868 0.073 0.000 0.953 53 T HN 0.460 nan 8.240 nan 0.000 0.515 54 S N 2.226 118.056 115.700 0.218 0.000 2.641 54 S HA 0.379 4.849 4.470 0.000 0.000 0.261 54 S C 0.457 175.166 174.600 0.181 0.000 1.257 54 S CA -0.481 57.812 58.200 0.156 0.000 0.983 54 S CB 0.162 63.423 63.200 0.101 0.000 0.990 54 S HN 0.568 nan 8.310 nan 0.000 0.572 55 T N -0.125 114.500 114.554 0.119 0.000 2.918 55 T HA 0.459 4.809 4.350 0.000 0.000 0.302 55 T C -0.053 174.696 174.700 0.081 0.000 1.045 55 T CA -0.432 61.715 62.100 0.077 0.000 1.114 55 T CB -0.246 68.652 68.868 0.050 0.000 0.965 55 T HN 0.630 nan 8.240 nan 0.000 0.540 56 M N 1.734 121.339 119.600 0.008 0.000 2.528 56 M HA 0.361 4.841 4.480 0.000 0.000 0.321 56 M C -0.468 175.827 176.300 -0.008 0.000 1.153 56 M CA -0.950 54.333 55.300 -0.028 0.000 0.951 56 M CB 1.861 34.391 32.600 -0.118 0.000 1.705 56 M HN 0.600 nan 8.290 nan 0.000 0.451 57 D N 1.367 121.762 120.400 -0.010 0.000 2.371 57 D HA 0.347 4.987 4.640 0.000 0.000 0.256 57 D C 0.632 176.915 176.300 -0.028 0.000 1.193 57 D CA 0.288 54.280 54.000 -0.013 0.000 0.881 57 D CB 1.354 42.145 40.800 -0.016 0.000 1.143 57 D HN 0.645 nan 8.370 nan 0.000 0.473 58 A N 4.275 127.087 122.820 -0.013 0.000 1.829 58 A HA -0.241 4.079 4.320 0.000 0.000 0.216 58 A C 1.961 179.513 177.584 -0.052 0.000 1.207 58 A CA 1.229 53.263 52.037 -0.006 0.000 0.622 58 A CB -0.637 18.375 19.000 0.021 0.000 0.846 58 A HN 0.678 nan 8.150 nan 0.000 0.447 59 Q N -0.105 119.666 119.800 -0.049 0.000 2.047 59 Q HA -0.307 4.033 4.340 0.000 0.000 0.211 59 Q C 1.819 177.730 176.000 -0.148 0.000 1.005 59 Q CA 2.427 58.184 55.803 -0.077 0.000 0.866 59 Q CB -0.855 27.855 28.738 -0.047 0.000 0.938 59 Q HN 0.898 nan 8.270 nan 0.000 0.414 60 E N 0.441 120.558 120.200 -0.138 0.000 2.181 60 E HA -0.240 4.110 4.350 0.000 0.000 0.225 60 E C 1.942 178.383 176.600 -0.264 0.000 1.073 60 E CA 2.494 58.795 56.400 -0.165 0.000 0.916 60 E CB -1.212 28.412 29.700 -0.127 0.000 0.793 60 E HN 0.417 nan 8.360 nan 0.000 0.472 61 V N -1.612 118.052 119.914 -0.418 0.000 3.235 61 V HA 0.048 4.168 4.120 0.000 0.000 0.259 61 V C 1.863 177.314 176.094 -1.073 0.000 1.133 61 V CA 1.213 63.114 62.300 -0.664 0.000 1.128 61 V CB -0.207 31.133 31.823 -0.805 0.000 0.757 61 V HN 0.088 nan 8.190 nan 0.000 0.469 62 E N 1.826 121.459 120.200 -0.946 0.000 2.209 62 E HA -0.222 4.128 4.350 0.000 0.000 0.196 62 E C 2.363 178.742 176.600 -0.368 0.000 0.993 62 E CA 2.076 57.987 56.400 -0.815 0.000 0.819 62 E CB -0.292 29.300 29.700 -0.179 0.000 0.745 62 E HN 0.878 nan 8.360 nan 0.000 0.477 63 T N -0.395 113.995 114.554 -0.274 0.000 2.812 63 T HA -0.059 4.291 4.350 0.000 0.000 0.264 63 T C 2.099 176.751 174.700 -0.081 0.000 1.042 63 T CA 0.566 62.596 62.100 -0.116 0.000 1.140 63 T CB -0.281 68.534 68.868 -0.089 0.000 0.870 63 T HN 0.065 nan 8.240 nan 0.000 0.445 64 I N 0.458 120.942 120.570 -0.144 0.000 2.163 64 I HA -0.065 4.105 4.170 0.000 0.000 0.243 64 I C 2.230 178.402 176.117 0.090 0.000 1.085 64 I CA 1.615 62.889 61.300 -0.044 0.000 1.347 64 I CB -0.547 37.413 38.000 -0.065 0.000 1.044 64 I HN 0.570 nan 8.210 nan 0.000 0.408 65 W N 0.726 122.022 121.300 -0.006 0.000 3.391 65 W HA 0.179 4.839 4.660 0.000 0.000 0.275 65 W C 1.140 177.656 176.519 -0.004 0.000 1.318 65 W CA 0.022 57.364 57.345 -0.006 0.000 1.665 65 W CB -1.602 27.855 29.460 -0.006 0.000 1.078 65 W HN -0.172 nan 8.180 nan 0.000 0.732 66 T N 0.108 114.809 114.554 0.245 0.000 3.125 66 T HA 0.065 4.415 4.350 0.000 0.000 0.252 66 T C 1.770 176.526 174.700 0.093 0.000 0.981 66 T CA 0.363 62.559 62.100 0.161 0.000 1.069 66 T CB 0.093 69.040 68.868 0.131 0.000 1.091 66 T HN -0.100 nan 8.240 nan 0.000 0.460 67 I N 1.774 122.385 120.570 0.069 0.000 2.252 67 I HA -0.005 4.165 4.170 0.000 0.000 0.245 67 I C 2.247 178.392 176.117 0.047 0.000 1.102 67 I CA 1.037 62.364 61.300 0.045 0.000 1.385 67 I CB -1.182 36.832 38.000 0.025 0.000 1.064 67 I HN 0.180 nan 8.210 nan 0.000 0.414 68 L N 1.432 122.690 121.223 0.058 0.000 1.970 68 L HA -0.121 4.219 4.340 0.000 0.000 0.212 68 L C -0.371 176.526 176.870 0.045 0.000 1.071 68 L CA 2.462 57.333 54.840 0.050 0.000 0.751 68 L CB -1.870 40.226 42.059 0.061 0.000 0.889 68 L HN 0.089 nan 8.230 nan 0.000 0.432 69 P HA -0.150 nan 4.420 nan 0.000 0.219 69 P C 1.382 178.702 177.300 0.033 0.000 1.146 69 P CA 1.707 64.829 63.100 0.036 0.000 0.808 69 P CB -0.112 31.610 31.700 0.038 0.000 0.779 70 A N -0.960 121.883 122.820 0.039 0.000 1.930 70 A HA -0.163 4.157 4.320 0.000 0.000 0.217 70 A C 2.170 179.774 177.584 0.033 0.000 1.175 70 A CA 1.293 53.351 52.037 0.035 0.000 0.627 70 A CB -1.464 17.557 19.000 0.035 0.000 0.815 70 A HN 0.120 nan 8.150 nan 0.000 0.443 71 I N -0.475 120.115 120.570 0.032 0.000 2.202 71 I HA -0.218 3.952 4.170 0.000 0.000 0.242 71 I C 2.272 178.409 176.117 0.034 0.000 1.091 71 I CA 1.181 62.500 61.300 0.032 0.000 1.368 71 I CB -0.252 37.765 38.000 0.028 0.000 1.058 71 I HN 0.287 nan 8.210 nan 0.000 0.410 72 I N 0.564 121.150 120.570 0.026 0.000 2.264 72 I HA -0.329 3.841 4.170 0.000 0.000 0.248 72 I C 2.412 178.545 176.117 0.027 0.000 1.111 72 I CA 1.504 62.814 61.300 0.016 0.000 1.382 72 I CB -0.268 37.731 38.000 -0.002 0.000 1.060 72 I HN 0.230 nan 8.210 nan 0.000 0.418 73 L N 0.196 121.438 121.223 0.032 0.000 2.083 73 L HA -0.209 4.131 4.340 0.000 0.000 0.209 73 L C 2.468 179.378 176.870 0.067 0.000 1.083 73 L CA 1.357 56.224 54.840 0.045 0.000 0.752 73 L CB -0.428 41.654 42.059 0.039 0.000 0.899 73 L HN 0.232 nan 8.230 nan 0.000 0.433 74 I N -0.258 120.348 120.570 0.060 0.000 2.361 74 I HA -0.287 3.883 4.170 0.000 0.000 0.251 74 I C 2.273 178.446 176.117 0.094 0.000 1.133 74 I CA 1.162 62.501 61.300 0.066 0.000 1.413 74 I CB -0.178 37.851 38.000 0.049 0.000 1.073 74 I HN 0.263 nan 8.210 nan 0.000 0.424 75 L N 0.131 121.416 121.223 0.105 0.000 2.291 75 L HA -0.130 4.210 4.340 0.000 0.000 0.214 75 L C 2.289 179.332 176.870 0.288 0.000 1.120 75 L CA 1.156 56.095 54.840 0.165 0.000 0.799 75 L CB -0.231 41.909 42.059 0.135 0.000 0.925 75 L HN 0.269 nan 8.230 nan 0.000 0.446 76 I N -0.729 119.976 120.570 0.225 0.000 2.628 76 I HA -0.067 4.103 4.170 0.000 0.000 0.255 76 I C 2.722 179.041 176.117 0.337 0.000 1.119 76 I CA 0.683 62.177 61.300 0.323 0.000 1.448 76 I CB -0.210 37.896 38.000 0.177 0.000 1.133 76 I HN 0.089 nan 8.210 nan 0.000 0.438 77 A N 1.407 124.345 122.820 0.197 0.000 1.877 77 A HA -0.153 4.167 4.320 0.000 0.000 0.216 77 A C 2.284 179.924 177.584 0.094 0.000 1.186 77 A CA 1.313 53.432 52.037 0.137 0.000 0.620 77 A CB -0.861 18.195 19.000 0.093 0.000 0.822 77 A HN 0.311 nan 8.150 nan 0.000 0.443 78 L N -0.529 120.747 121.223 0.088 0.000 1.963 78 L HA -0.196 4.144 4.340 0.000 0.000 0.220 78 L C -0.214 176.663 176.870 0.012 0.000 1.076 78 L CA 2.173 57.039 54.840 0.043 0.000 0.772 78 L CB -1.755 40.329 42.059 0.042 0.000 0.892 78 L HN 0.243 nan 8.230 nan 0.000 0.435 79 P HA -0.170 nan 4.420 nan 0.000 0.215 79 P C 1.943 179.088 177.300 -0.259 0.000 1.157 79 P CA 1.631 64.699 63.100 -0.053 0.000 0.868 79 P CB 0.024 31.771 31.700 0.078 0.000 0.788 80 S N -1.021 114.489 115.700 -0.318 0.000 2.365 80 S HA -0.166 4.304 4.470 0.000 0.000 0.225 80 S C 1.801 176.255 174.600 -0.244 0.000 1.039 80 S CA 1.257 59.133 58.200 -0.540 0.000 1.033 80 S CB -1.027 62.078 63.200 -0.159 0.000 0.887 80 S HN -0.019 nan 8.310 nan 0.000 0.447 81 L N 0.650 121.832 121.223 -0.068 0.000 2.109 81 L HA -0.010 4.330 4.340 0.000 0.000 0.207 81 L C 2.873 179.808 176.870 0.109 0.000 1.086 81 L CA 1.167 56.045 54.840 0.064 0.000 0.760 81 L CB -0.561 41.562 42.059 0.106 0.000 0.910 81 L HN 0.334 nan 8.230 nan 0.000 0.437 82 R N 0.953 121.454 120.500 0.002 0.000 2.080 82 R HA -0.197 4.143 4.340 0.000 0.000 0.236 82 R C 2.290 178.594 176.300 0.007 0.000 1.137 82 R CA 1.790 57.892 56.100 0.005 0.000 0.943 82 R CB -0.279 29.997 30.300 -0.040 0.000 0.846 82 R HN 0.285 nan 8.270 nan 0.000 0.431 83 I N 0.834 121.351 120.570 -0.089 0.000 2.286 83 I HA -0.277 3.893 4.170 0.000 0.000 0.248 83 I C 2.366 178.431 176.117 -0.086 0.000 1.115 83 I CA 0.572 61.807 61.300 -0.109 0.000 1.392 83 I CB -0.255 37.617 38.000 -0.214 0.000 1.065 83 I HN 0.257 nan 8.210 nan 0.000 0.418 84 L N 0.231 121.399 121.223 -0.091 0.000 2.042 84 L HA -0.252 4.088 4.340 0.000 0.000 0.210 84 L C 2.279 179.039 176.870 -0.184 0.000 1.076 84 L CA 2.069 56.829 54.840 -0.133 0.000 0.749 84 L CB -0.770 41.209 42.059 -0.133 0.000 0.893 84 L HN 0.150 nan 8.230 nan 0.000 0.432 85 Y N -1.419 118.839 120.300 -0.070 0.000 2.395 85 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 85 Y C 2.471 178.341 175.900 -0.049 0.000 1.123 85 Y CA 1.280 59.349 58.100 -0.052 0.000 1.227 85 Y CB -0.296 38.137 38.460 -0.045 0.000 1.012 85 Y HN 0.154 nan 8.280 nan 0.000 0.552 86 M N -0.936 118.697 119.600 0.055 0.000 2.132 86 M HA -0.256 4.224 4.480 0.000 0.000 0.263 86 M C 1.953 178.239 176.300 -0.024 0.000 1.065 86 M CA 1.638 56.945 55.300 0.012 0.000 1.122 86 M CB -0.281 32.314 32.600 -0.009 0.000 1.365 86 M HN 0.305 nan 8.290 nan 0.000 0.411 87 M N -0.871 118.696 119.600 -0.055 0.000 2.358 87 M HA -0.194 4.286 4.480 0.000 0.000 0.264 87 M C 0.771 177.029 176.300 -0.069 0.000 1.064 87 M CA 1.236 56.495 55.300 -0.068 0.000 1.093 87 M CB -0.614 31.935 32.600 -0.085 0.000 1.401 87 M HN 0.151 nan 8.290 nan 0.000 0.440 88 D N 0.648 121.000 120.400 -0.080 0.000 2.354 88 D HA -0.033 4.607 4.640 0.000 0.000 0.209 88 D C 0.220 176.497 176.300 -0.038 0.000 1.015 88 D CA 0.192 54.146 54.000 -0.077 0.000 0.867 88 D CB 0.345 41.068 40.800 -0.128 0.000 0.933 88 D HN 0.426 nan 8.370 nan 0.000 0.520 89 E N 1.503 121.693 120.200 -0.017 0.000 1.858 89 E HA 0.018 4.368 4.350 0.000 0.000 0.267 89 E C 1.354 177.944 176.600 -0.015 0.000 1.215 89 E CA -0.158 56.239 56.400 -0.004 0.000 0.952 89 E CB 0.499 30.206 29.700 0.011 0.000 1.058 89 E HN 0.335 nan 8.360 nan 0.000 0.407 90 I N 2.879 123.437 120.570 -0.021 0.000 2.110 90 I HA -0.237 3.933 4.170 0.000 0.000 0.236 90 I C -0.397 175.709 176.117 -0.018 0.000 1.068 90 I CA 0.898 62.183 61.300 -0.025 0.000 1.333 90 I CB -0.172 37.810 38.000 -0.030 0.000 1.054 90 I HN 0.487 nan 8.210 nan 0.000 0.402 91 N N 3.846 122.539 118.700 -0.013 0.000 2.492 91 N HA -0.258 4.482 4.740 0.000 0.000 0.297 91 N C -0.504 175.002 175.510 -0.007 0.000 1.456 91 N CA 1.342 54.387 53.050 -0.008 0.000 0.683 91 N CB -1.564 36.921 38.487 -0.004 0.000 1.007 91 N HN 0.848 nan 8.380 nan 0.000 0.478 92 N N -1.972 116.725 118.700 -0.006 0.000 2.620 92 N HA -0.187 4.553 4.740 0.000 0.000 0.293 92 N C -2.476 173.033 175.510 -0.002 0.000 1.178 92 N CA -0.029 53.020 53.050 -0.002 0.000 0.750 92 N CB -0.777 37.712 38.487 0.004 0.000 0.949 92 N HN 0.367 nan 8.380 nan 0.000 0.555 93 P HA 0.173 nan 4.420 nan 0.000 0.281 93 P C 0.373 177.676 177.300 0.005 0.000 1.264 93 P CA -0.501 62.593 63.100 -0.010 0.000 0.824 93 P CB 1.211 32.895 31.700 -0.025 0.000 1.092 94 S N -0.056 115.653 115.700 0.014 0.000 2.540 94 S HA 0.352 4.822 4.470 0.000 0.000 0.218 94 S C 0.280 174.918 174.600 0.064 0.000 0.977 94 S CA -0.191 58.036 58.200 0.045 0.000 0.918 94 S CB -0.435 62.798 63.200 0.055 0.000 0.806 94 S HN 0.400 nan 8.310 nan 0.000 0.496 95 L N 0.209 121.447 121.223 0.025 0.000 2.612 95 L HA 0.631 4.971 4.340 0.000 0.000 0.256 95 L C -1.738 175.114 176.870 -0.030 0.000 0.949 95 L CA 0.036 54.893 54.840 0.029 0.000 0.867 95 L CB 1.892 43.986 42.059 0.057 0.000 1.417 95 L HN 0.013 nan 8.230 nan 0.000 0.414 96 T N 3.031 117.555 114.554 -0.051 0.000 2.841 96 T HA 0.781 5.131 4.350 0.000 0.000 0.285 96 T C -1.201 173.419 174.700 -0.134 0.000 0.991 96 T CA -0.397 61.646 62.100 -0.095 0.000 0.966 96 T CB 1.591 70.405 68.868 -0.091 0.000 0.962 96 T HN 0.414 nan 8.240 nan 0.000 0.438 97 V N 3.679 123.460 119.914 -0.221 0.000 2.735 97 V HA 0.566 4.686 4.120 0.000 0.000 0.310 97 V C -0.321 175.585 176.094 -0.314 0.000 1.061 97 V CA -1.045 61.036 62.300 -0.364 0.000 0.913 97 V CB 2.255 33.741 31.823 -0.561 0.000 1.005 97 V HN 0.710 nan 8.190 nan 0.000 0.428 98 K N 1.289 121.520 120.400 -0.282 0.000 2.203 98 K HA 0.758 5.078 4.320 0.000 0.000 0.251 98 K C -0.670 175.740 176.600 -0.317 0.000 0.944 98 K CA -0.512 55.617 56.287 -0.264 0.000 0.829 98 K CB 2.138 34.535 32.500 -0.173 0.000 1.125 98 K HN 0.767 nan 8.250 nan 0.000 0.430 99 T N 1.929 116.240 114.554 -0.406 0.000 2.916 99 T HA 0.560 4.910 4.350 0.000 0.000 0.298 99 T C -1.308 173.205 174.700 -0.311 0.000 1.031 99 T CA -0.839 60.938 62.100 -0.538 0.000 0.993 99 T CB 0.720 69.058 68.868 -0.884 0.000 1.045 99 T HN 0.331 nan 8.240 nan 0.000 0.454 100 M N 3.688 123.144 119.600 -0.240 0.000 2.197 100 M HA 0.413 4.893 4.480 0.000 0.000 0.301 100 M C 0.591 176.682 176.300 -0.349 0.000 0.987 100 M CA -0.578 54.577 55.300 -0.242 0.000 0.921 100 M CB 1.258 33.695 32.600 -0.271 0.000 1.569 100 M HN 0.855 nan 8.290 nan 0.000 0.431 101 G N 2.801 111.334 108.800 -0.446 0.000 2.467 101 G HA2 0.535 4.495 3.960 0.000 0.000 0.257 101 G HA3 0.535 4.495 3.960 0.000 0.000 0.257 101 G C -0.567 173.564 174.900 -1.281 0.000 1.227 101 G CA -0.091 44.334 45.100 -1.124 0.000 0.835 101 G HN 0.765 nan 8.290 nan 0.000 0.556 102 H N -0.092 118.165 119.070 -1.354 0.000 2.985 102 H HA 0.224 4.780 4.556 0.000 0.000 0.360 102 H C -0.525 174.167 175.328 -1.059 0.000 1.221 102 H CA -0.630 54.792 56.048 -1.044 0.000 1.121 102 H CB 1.762 30.663 29.762 -1.436 0.000 1.854 102 H HN 0.434 nan 8.280 nan 0.000 0.551 103 Q N 1.567 120.972 119.800 -0.658 0.000 2.465 103 Q HA -0.034 4.306 4.340 0.000 0.000 0.237 103 Q C -0.478 174.938 176.000 -0.973 0.000 1.288 103 Q CA 0.330 55.468 55.803 -1.109 0.000 0.888 103 Q CB 0.031 27.974 28.738 -1.326 0.000 1.570 103 Q HN 0.464 nan 8.270 nan 0.000 0.532 104 W N 1.235 122.451 121.300 -0.140 0.000 2.116 104 W HA -0.200 4.460 4.660 0.000 0.000 0.314 104 W C -0.894 175.574 176.519 -0.085 0.000 1.241 104 W CA -0.064 57.253 57.345 -0.046 0.000 0.521 104 W CB -3.082 26.460 29.460 0.138 0.000 2.316 104 W HN 0.679 nan 8.180 nan 0.000 1.062 105 Y N -4.061 116.003 120.300 -0.393 0.000 2.765 105 Y HA 0.610 5.160 4.550 0.000 0.000 0.350 105 Y C -1.096 174.511 175.900 -0.488 0.000 1.196 105 Y CA -2.758 55.052 58.100 -0.483 0.000 1.119 105 Y CB 0.086 37.893 38.460 -1.089 0.000 1.368 105 Y HN -0.126 nan 8.280 nan 0.000 0.463 106 W N 1.940 123.245 121.300 0.008 0.000 2.627 106 W HA 0.756 5.416 4.660 0.000 0.000 0.339 106 W C -0.536 175.973 176.519 -0.016 0.000 1.058 106 W CA -0.578 56.705 57.345 -0.103 0.000 1.223 106 W CB 2.352 31.801 29.460 -0.019 0.000 1.389 106 W HN 0.720 nan 8.180 nan 0.000 0.541 107 S N 1.289 117.005 115.700 0.025 0.000 2.513 107 S HA 0.701 5.171 4.470 0.000 0.000 0.299 107 S C -1.473 172.876 174.600 -0.419 0.000 1.087 107 S CA -0.789 57.418 58.200 0.011 0.000 1.012 107 S CB 1.148 64.458 63.200 0.184 0.000 1.044 107 S HN 0.356 nan 8.310 nan 0.000 0.485 108 Y N 0.401 120.544 120.300 -0.263 0.000 2.509 108 Y HA 0.605 5.155 4.550 0.000 0.000 0.341 108 Y C 0.281 176.066 175.900 -0.191 0.000 1.038 108 Y CA -0.894 57.014 58.100 -0.320 0.000 1.089 108 Y CB 1.820 40.009 38.460 -0.450 0.000 1.241 108 Y HN 0.705 nan 8.280 nan 0.000 0.468 109 E N 1.968 122.191 120.200 0.039 0.000 2.265 109 E HA 0.304 4.654 4.350 0.000 0.000 0.262 109 E C -1.929 174.778 176.600 0.178 0.000 0.889 109 E CA -0.777 55.707 56.400 0.139 0.000 0.789 109 E CB 1.493 31.215 29.700 0.036 0.000 1.221 109 E HN 0.452 nan 8.360 nan 0.000 0.414 110 Y N 1.164 121.564 120.300 0.167 0.000 2.369 110 Y HA 0.235 4.785 4.550 0.000 0.000 0.337 110 Y C 1.034 176.986 175.900 0.086 0.000 0.961 110 Y CA -0.853 57.348 58.100 0.170 0.000 1.186 110 Y CB 1.659 40.316 38.460 0.327 0.000 1.139 110 Y HN 0.465 nan 8.280 nan 0.000 0.494 111 T N -3.147 111.485 114.554 0.131 0.000 3.337 111 T HA 0.116 4.466 4.350 0.000 0.000 0.299 111 T C 0.578 175.232 174.700 -0.077 0.000 0.998 111 T CA -0.316 61.810 62.100 0.044 0.000 0.948 111 T CB 0.023 68.912 68.868 0.035 0.000 1.170 111 T HN 0.379 nan 8.240 nan 0.000 0.508 112 D N 1.419 121.673 120.400 -0.243 0.000 2.144 112 D HA -0.047 4.593 4.640 0.000 0.000 0.199 112 D C 0.945 176.974 176.300 -0.452 0.000 0.984 112 D CA 1.695 55.409 54.000 -0.476 0.000 0.834 112 D CB 0.109 40.398 40.800 -0.852 0.000 0.955 112 D HN 0.686 nan 8.370 nan 0.000 0.465 113 Y N -0.672 119.682 120.300 0.089 0.000 2.846 113 Y HA 0.300 4.850 4.550 0.000 0.000 0.258 113 Y C 1.415 177.342 175.900 0.045 0.000 1.077 113 Y CA -0.561 57.574 58.100 0.058 0.000 1.270 113 Y CB 0.062 38.553 38.460 0.052 0.000 1.476 113 Y HN -0.322 nan 8.280 nan 0.000 0.460 114 E N 1.046 121.397 120.200 0.252 0.000 2.700 114 E HA 0.188 4.538 4.350 0.000 0.000 0.253 114 E C -0.916 175.745 176.600 0.101 0.000 1.175 114 E CA -0.134 56.352 56.400 0.144 0.000 1.010 114 E CB 0.603 30.374 29.700 0.119 0.000 1.284 114 E HN 0.115 nan 8.360 nan 0.000 0.557 115 D N 0.615 121.062 120.400 0.079 0.000 2.943 115 D HA 0.175 4.815 4.640 0.000 0.000 0.347 115 D C -0.947 175.409 176.300 0.094 0.000 1.305 115 D CA -0.320 53.727 54.000 0.079 0.000 0.870 115 D CB -0.025 40.809 40.800 0.057 0.000 1.081 115 D HN -0.048 nan 8.370 nan 0.000 0.492 116 L N 1.240 122.539 121.223 0.126 0.000 2.313 116 L HA 0.534 4.874 4.340 0.000 0.000 0.282 116 L C -0.460 176.576 176.870 0.276 0.000 1.092 116 L CA 0.186 55.118 54.840 0.154 0.000 0.831 116 L CB 0.844 42.955 42.059 0.086 0.000 1.159 116 L HN 0.025 nan 8.230 nan 0.000 0.442 117 S N 5.493 121.363 115.700 0.284 0.000 2.548 117 S HA 0.876 5.346 4.470 0.000 0.000 0.276 117 S C -1.156 173.688 174.600 0.407 0.000 1.129 117 S CA -0.520 57.849 58.200 0.281 0.000 0.931 117 S CB 0.678 63.980 63.200 0.169 0.000 1.068 117 S HN 0.616 nan 8.310 nan 0.000 0.480 118 F N 0.569 120.691 119.950 0.287 0.000 2.678 118 F HA 0.683 5.210 4.527 0.000 0.000 0.308 118 F C -1.174 174.844 175.800 0.363 0.000 1.118 118 F CA -1.048 57.119 58.000 0.279 0.000 0.959 118 F CB 0.454 39.617 39.000 0.273 0.000 1.305 118 F HN 0.302 nan 8.300 nan 0.000 0.443 119 D N 0.919 121.601 120.400 0.470 0.000 2.253 119 D HA 0.459 5.099 4.640 0.000 0.000 0.249 119 D C -0.935 175.734 176.300 0.615 0.000 1.049 119 D CA -0.260 53.998 54.000 0.431 0.000 0.929 119 D CB 1.885 42.847 40.800 0.270 0.000 1.176 119 D HN 0.588 nan 8.370 nan 0.000 0.437 120 S N 1.076 117.139 115.700 0.604 0.000 2.745 120 S HA 0.382 4.852 4.470 0.000 0.000 0.283 120 S C -1.544 173.364 174.600 0.513 0.000 1.170 120 S CA -0.603 57.974 58.200 0.629 0.000 1.119 120 S CB -0.263 63.401 63.200 0.772 0.000 1.035 120 S HN 0.226 nan 8.310 nan 0.000 0.483 121 Y N 2.456 122.951 120.300 0.324 0.000 2.496 121 Y HA 0.498 5.048 4.550 0.000 0.000 0.331 121 Y C 0.570 176.623 175.900 0.255 0.000 1.140 121 Y CA -1.002 57.266 58.100 0.280 0.000 1.166 121 Y CB 1.313 39.870 38.460 0.161 0.000 1.249 121 Y HN 0.598 nan 8.280 nan 0.000 0.479 122 M N 2.860 122.720 119.600 0.432 0.000 2.243 122 M HA 0.334 4.814 4.480 0.000 0.000 0.341 122 M C -1.106 175.344 176.300 0.250 0.000 1.130 122 M CA 0.105 55.596 55.300 0.319 0.000 1.162 122 M CB 0.292 33.077 32.600 0.308 0.000 1.497 122 M HN 0.576 nan 8.290 nan 0.000 0.456 123 I N 6.852 127.536 120.570 0.191 0.000 2.337 123 I HA 0.261 4.431 4.170 0.000 0.000 0.291 123 I C -2.008 174.164 176.117 0.091 0.000 1.046 123 I CA -1.998 59.379 61.300 0.129 0.000 1.324 123 I CB 0.825 38.893 38.000 0.114 0.000 1.409 123 I HN 0.523 nan 8.210 nan 0.000 0.494 124 P HA -0.070 nan 4.420 nan 0.000 0.265 124 P C 1.031 178.335 177.300 0.007 0.000 1.187 124 P CA 0.129 63.235 63.100 0.010 0.000 0.766 124 P CB 0.487 32.184 31.700 -0.005 0.000 0.820 125 T N -1.454 113.091 114.554 -0.015 0.000 2.929 125 T HA -0.149 4.201 4.350 0.000 0.000 0.271 125 T C 1.517 176.215 174.700 -0.004 0.000 1.085 125 T CA 1.523 63.621 62.100 -0.003 0.000 1.125 125 T CB -0.885 67.977 68.868 -0.011 0.000 0.874 125 T HN 0.409 nan 8.240 nan 0.000 0.494 126 S N 0.543 116.235 115.700 -0.012 0.000 2.562 126 S HA 0.140 4.610 4.470 0.000 0.000 0.221 126 S C 1.336 175.935 174.600 -0.001 0.000 0.975 126 S CA -0.017 58.178 58.200 -0.009 0.000 0.918 126 S CB -0.241 62.949 63.200 -0.016 0.000 0.772 126 S HN 0.727 nan 8.310 nan 0.000 0.531 127 E N 0.672 120.875 120.200 0.005 0.000 2.558 127 E HA 0.325 4.675 4.350 0.000 0.000 0.205 127 E C -0.719 175.893 176.600 0.020 0.000 1.006 127 E CA -0.249 56.157 56.400 0.011 0.000 0.961 127 E CB 0.444 30.151 29.700 0.012 0.000 1.044 127 E HN 0.510 nan 8.360 nan 0.000 0.465 128 L N 1.963 123.199 121.223 0.021 0.000 2.331 128 L HA 0.219 4.559 4.340 0.000 0.000 0.278 128 L C 0.310 177.192 176.870 0.021 0.000 1.106 128 L CA -0.109 54.748 54.840 0.027 0.000 0.824 128 L CB 0.551 42.626 42.059 0.027 0.000 1.142 128 L HN -0.148 nan 8.230 nan 0.000 0.443 129 K N 3.997 124.411 120.400 0.024 0.000 2.218 129 K HA 0.316 4.636 4.320 0.000 0.000 0.276 129 K C -2.302 174.308 176.600 0.017 0.000 1.022 129 K CA -1.707 54.591 56.287 0.018 0.000 0.946 129 K CB 0.412 32.924 32.500 0.020 0.000 1.000 129 K HN 0.254 nan 8.250 nan 0.000 0.468 130 P HA -0.134 nan 4.420 nan 0.000 0.263 130 P C 0.555 177.861 177.300 0.009 0.000 1.175 130 P CA 1.248 64.353 63.100 0.009 0.000 0.761 130 P CB 0.415 32.119 31.700 0.006 0.000 0.794 131 G N 1.556 110.361 108.800 0.007 0.000 2.195 131 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 131 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 131 G C 0.032 174.937 174.900 0.008 0.000 0.984 131 G CA -0.348 44.755 45.100 0.005 0.000 0.633 131 G HN 0.555 nan 8.290 nan 0.000 0.525 132 E N 0.159 120.369 120.200 0.016 0.000 2.301 132 E HA 0.512 4.862 4.350 0.000 0.000 0.275 132 E C 0.386 176.993 176.600 0.011 0.000 1.030 132 E CA -0.637 55.780 56.400 0.028 0.000 0.852 132 E CB 1.137 30.864 29.700 0.045 0.000 1.060 132 E HN 0.299 nan 8.360 nan 0.000 0.401 133 L N 3.849 125.069 121.223 -0.005 0.000 2.369 133 L HA 0.154 4.494 4.340 0.000 0.000 0.279 133 L C 1.899 178.769 176.870 -0.001 0.000 1.108 133 L CA 0.006 54.817 54.840 -0.048 0.000 0.852 133 L CB 0.276 42.225 42.059 -0.183 0.000 1.169 133 L HN 0.623 nan 8.230 nan 0.000 0.452 134 R N 3.319 123.821 120.500 0.004 0.000 2.196 134 R HA -0.214 4.126 4.340 0.000 0.000 0.244 134 R C 1.094 177.433 176.300 0.066 0.000 1.121 134 R CA 2.120 58.238 56.100 0.030 0.000 0.930 134 R CB -0.140 30.174 30.300 0.024 0.000 0.890 134 R HN 0.621 nan 8.270 nan 0.000 0.435 135 L N 0.382 121.653 121.223 0.082 0.000 2.965 135 L HA 0.190 4.530 4.340 0.000 0.000 0.254 135 L C 0.905 177.872 176.870 0.161 0.000 1.220 135 L CA -0.317 54.614 54.840 0.153 0.000 1.023 135 L CB 0.680 42.865 42.059 0.210 0.000 1.355 135 L HN 0.240 nan 8.230 nan 0.000 0.545 136 L N -1.377 119.923 121.223 0.129 0.000 2.672 136 L HA 0.225 4.565 4.340 0.000 0.000 0.236 136 L C 0.648 177.730 176.870 0.353 0.000 1.092 136 L CA 0.016 54.976 54.840 0.199 0.000 0.887 136 L CB 0.457 42.508 42.059 -0.012 0.000 1.168 136 L HN 0.146 nan 8.230 nan 0.000 0.502 137 E N 1.141 121.502 120.200 0.269 0.000 2.338 137 E HA 0.251 4.601 4.350 0.000 0.000 0.272 137 E C -0.670 176.070 176.600 0.233 0.000 1.029 137 E CA 0.010 56.577 56.400 0.277 0.000 0.872 137 E CB 2.701 32.518 29.700 0.195 0.000 1.015 137 E HN -0.224 nan 8.360 nan 0.000 0.417 138 V N 2.995 123.033 119.914 0.207 0.000 2.628 138 V HA 0.015 4.135 4.120 0.000 0.000 0.306 138 V C 0.749 176.957 176.094 0.189 0.000 1.045 138 V CA -0.487 61.948 62.300 0.225 0.000 0.905 138 V CB 1.897 33.856 31.823 0.227 0.000 0.997 138 V HN 0.679 nan 8.190 nan 0.000 0.436 139 D N 3.424 123.954 120.400 0.217 0.000 2.117 139 D HA -0.095 4.545 4.640 0.000 0.000 0.198 139 D C 0.345 176.739 176.300 0.158 0.000 0.982 139 D CA 1.162 55.263 54.000 0.168 0.000 0.828 139 D CB -0.136 40.763 40.800 0.165 0.000 0.967 139 D HN 0.426 nan 8.370 nan 0.000 0.464 140 N N 0.969 119.807 118.700 0.229 0.000 2.564 140 N HA 0.233 4.973 4.740 0.000 0.000 0.248 140 N C -0.418 175.236 175.510 0.240 0.000 0.986 140 N CA -0.402 52.775 53.050 0.213 0.000 0.921 140 N CB 1.593 40.260 38.487 0.300 0.000 1.136 140 N HN 0.147 nan 8.380 nan 0.000 0.509 141 R N -0.102 120.447 120.500 0.082 0.000 2.707 141 R HA 0.250 4.590 4.340 0.000 0.000 0.270 141 R C 0.317 176.627 176.300 0.016 0.000 1.083 141 R CA -0.501 55.596 56.100 -0.004 0.000 1.182 141 R CB 0.813 31.039 30.300 -0.124 0.000 1.084 141 R HN 0.227 nan 8.270 nan 0.000 0.528 142 V N 2.281 122.136 119.914 -0.099 0.000 2.334 142 V HA 0.252 4.372 4.120 0.000 0.000 0.267 142 V C -0.323 175.699 176.094 -0.119 0.000 1.040 142 V CA -0.526 61.739 62.300 -0.058 0.000 0.866 142 V CB 1.104 32.663 31.823 -0.440 0.000 1.019 142 V HN 0.393 nan 8.190 nan 0.000 0.468 143 V N 7.993 127.704 119.914 -0.339 0.000 2.546 143 V HA 0.560 4.680 4.120 0.000 0.000 0.284 143 V C 0.194 176.239 176.094 -0.082 0.000 1.050 143 V CA -0.253 61.742 62.300 -0.508 0.000 0.981 143 V CB 1.234 32.202 31.823 -1.424 0.000 0.990 143 V HN 0.849 nan 8.190 nan 0.000 0.474 144 L N 5.623 126.783 121.223 -0.105 0.000 2.465 144 L HA 0.519 4.859 4.340 0.000 0.000 0.257 144 L C -2.732 173.986 176.870 -0.254 0.000 0.988 144 L CA -1.776 52.915 54.840 -0.248 0.000 0.827 144 L CB 3.255 45.239 42.059 -0.124 0.000 1.397 144 L HN 0.390 nan 8.230 nan 0.000 0.410 145 P HA 0.149 nan 4.420 nan 0.000 0.282 145 P C -0.733 176.521 177.300 -0.077 0.000 1.262 145 P CA -0.433 62.575 63.100 -0.154 0.000 0.773 145 P CB 0.892 32.491 31.700 -0.168 0.000 0.879 146 M N 0.677 120.269 119.600 -0.014 0.000 2.167 146 M HA 0.185 4.665 4.480 0.000 0.000 0.300 146 M C 0.440 176.740 176.300 -0.000 0.000 1.171 146 M CA 0.302 55.602 55.300 -0.001 0.000 1.171 146 M CB -0.322 32.291 32.600 0.023 0.000 1.396 146 M HN 0.358 nan 8.290 nan 0.000 0.466 147 E N -0.759 119.440 120.200 -0.002 0.000 2.660 147 E HA -0.198 4.152 4.350 0.000 0.000 0.260 147 E C -1.022 175.576 176.600 -0.004 0.000 1.122 147 E CA 0.829 57.228 56.400 -0.001 0.000 0.755 147 E CB -1.383 28.324 29.700 0.012 0.000 1.345 147 E HN 0.641 nan 8.360 nan 0.000 0.421 148 M N -0.525 119.064 119.600 -0.017 0.000 2.572 148 M HA 0.255 4.735 4.480 0.000 0.000 0.299 148 M C -0.051 176.232 176.300 -0.029 0.000 1.205 148 M CA -0.663 54.627 55.300 -0.018 0.000 0.876 148 M CB 2.206 34.793 32.600 -0.022 0.000 1.728 148 M HN -0.245 nan 8.290 nan 0.000 0.458 149 T N 2.832 117.373 114.554 -0.022 0.000 2.782 149 T HA 0.451 4.801 4.350 0.000 0.000 0.298 149 T C -0.187 174.492 174.700 -0.036 0.000 0.944 149 T CA -0.245 61.839 62.100 -0.027 0.000 1.001 149 T CB -0.599 68.258 68.868 -0.019 0.000 0.932 149 T HN 0.225 nan 8.240 nan 0.000 0.524 150 I N 2.838 123.378 120.570 -0.051 0.000 2.566 150 I HA 0.427 4.597 4.170 0.000 0.000 0.303 150 I C 0.612 176.686 176.117 -0.071 0.000 0.983 150 I CA -0.678 60.582 61.300 -0.067 0.000 1.235 150 I CB 1.047 38.995 38.000 -0.088 0.000 1.386 150 I HN 0.381 nan 8.210 nan 0.000 0.494 151 R N 6.007 126.455 120.500 -0.086 0.000 2.387 151 R HA 0.581 4.921 4.340 0.000 0.000 0.314 151 R C -1.432 174.781 176.300 -0.145 0.000 0.958 151 R CA -0.619 55.424 56.100 -0.095 0.000 0.846 151 R CB 0.876 31.128 30.300 -0.081 0.000 1.147 151 R HN 0.491 nan 8.270 nan 0.000 0.447 152 M N 5.662 125.159 119.600 -0.173 0.000 2.336 152 M HA 0.397 4.878 4.480 0.000 0.000 0.342 152 M C -0.809 175.344 176.300 -0.246 0.000 1.128 152 M CA -0.737 54.396 55.300 -0.279 0.000 1.016 152 M CB 1.649 34.013 32.600 -0.393 0.000 1.665 152 M HN 0.556 nan 8.290 nan 0.000 0.445 153 L N 3.181 124.242 121.223 -0.271 0.000 2.356 153 L HA 0.651 4.991 4.340 0.000 0.000 0.277 153 L C -0.781 175.935 176.870 -0.257 0.000 0.996 153 L CA -0.892 53.823 54.840 -0.207 0.000 0.822 153 L CB 2.033 43.997 42.059 -0.159 0.000 1.256 153 L HN 0.353 nan 8.230 nan 0.000 0.413 154 V N 1.979 121.772 119.914 -0.202 0.000 2.513 154 V HA 0.739 4.859 4.120 0.000 0.000 0.299 154 V C -0.048 175.993 176.094 -0.089 0.000 1.035 154 V CA -0.253 61.940 62.300 -0.177 0.000 0.889 154 V CB 1.726 33.482 31.823 -0.112 0.000 0.988 154 V HN 0.867 nan 8.190 nan 0.000 0.440 155 S N 2.458 118.114 115.700 -0.074 0.000 2.757 155 S HA 0.823 5.293 4.470 0.000 0.000 0.285 155 S C -1.019 173.534 174.600 -0.078 0.000 1.196 155 S CA 0.121 58.282 58.200 -0.066 0.000 0.856 155 S CB 1.981 65.126 63.200 -0.092 0.000 1.212 155 S HN 1.158 nan 8.310 nan 0.000 0.516 156 S N -0.576 115.052 115.700 -0.120 0.000 2.579 156 S HA 0.550 5.020 4.470 0.000 0.000 0.272 156 S C -0.793 173.662 174.600 -0.241 0.000 1.141 156 S CA -0.406 57.675 58.200 -0.199 0.000 0.843 156 S CB 1.695 64.856 63.200 -0.065 0.000 1.122 156 S HN 0.714 nan 8.310 nan 0.000 0.468 157 E N 0.359 120.334 120.200 -0.375 0.000 2.498 157 E HA 0.129 4.479 4.350 0.000 0.000 0.203 157 E C -0.297 176.190 176.600 -0.189 0.000 1.013 157 E CA 0.381 56.617 56.400 -0.273 0.000 0.927 157 E CB 0.444 29.960 29.700 -0.306 0.000 1.012 157 E HN 0.747 nan 8.360 nan 0.000 0.482 158 D N -0.675 119.611 120.400 -0.190 0.000 2.979 158 D HA 0.003 4.643 4.640 0.000 0.000 0.184 158 D C 0.907 177.123 176.300 -0.140 0.000 1.417 158 D CA 0.039 53.951 54.000 -0.147 0.000 1.527 158 D CB -0.321 40.381 40.800 -0.164 0.000 1.199 158 D HN -0.042 nan 8.370 nan 0.000 0.198 159 V N -0.864 118.943 119.914 -0.178 0.000 3.503 159 V HA 0.575 4.695 4.120 0.000 0.000 0.294 159 V C 0.309 176.218 176.094 -0.308 0.000 1.102 159 V CA -1.185 60.977 62.300 -0.231 0.000 0.979 159 V CB 0.297 31.962 31.823 -0.263 0.000 1.240 159 V HN 0.265 nan 8.190 nan 0.000 0.444 160 L N 1.360 122.387 121.223 -0.327 0.000 2.418 160 L HA 0.568 4.908 4.340 0.000 0.000 0.265 160 L C 0.157 176.714 176.870 -0.522 0.000 1.143 160 L CA -0.168 54.509 54.840 -0.270 0.000 0.809 160 L CB 0.368 42.333 42.059 -0.156 0.000 1.124 160 L HN 0.731 nan 8.230 nan 0.000 0.456 161 H N 0.192 119.250 119.070 -0.020 0.000 2.960 161 H HA 0.445 5.001 4.556 0.000 0.000 0.338 161 H C -1.278 174.190 175.328 0.233 0.000 1.261 161 H CA -0.684 55.395 56.048 0.051 0.000 1.136 161 H CB 2.336 31.994 29.762 -0.174 0.000 1.875 161 H HN 0.435 nan 8.280 nan 0.000 0.550 162 S N 0.427 116.455 115.700 0.548 0.000 2.619 162 S HA 0.212 4.682 4.470 0.000 0.000 0.280 162 S C -1.719 173.199 174.600 0.531 0.000 1.150 162 S CA -0.652 57.812 58.200 0.439 0.000 0.978 162 S CB 0.677 64.028 63.200 0.253 0.000 1.041 162 S HN 0.467 nan 8.310 nan 0.000 0.485 163 W N 5.466 126.850 121.300 0.140 0.000 2.332 163 W HA 0.672 5.332 4.660 0.000 0.000 0.306 163 W C -0.284 176.151 176.519 -0.139 0.000 1.149 163 W CA -0.099 57.086 57.345 -0.266 0.000 1.271 163 W CB 0.606 29.797 29.460 -0.448 0.000 1.243 163 W HN 0.777 nan 8.180 nan 0.000 0.459 164 A N 4.218 126.753 122.820 -0.476 0.000 2.454 164 A HA 0.837 5.157 4.320 0.000 0.000 0.302 164 A C -1.787 175.472 177.584 -0.542 0.000 1.079 164 A CA -0.762 51.060 52.037 -0.359 0.000 0.731 164 A CB 1.912 20.834 19.000 -0.129 0.000 1.299 164 A HN 0.431 nan 8.150 nan 0.000 0.413 165 V N 3.245 122.933 119.914 -0.377 0.000 2.629 165 V HA 0.219 4.339 4.120 0.000 0.000 0.263 165 V C -2.089 173.911 176.094 -0.156 0.000 0.959 165 V CA -0.761 61.356 62.300 -0.305 0.000 0.869 165 V CB 1.145 32.742 31.823 -0.377 0.000 1.060 165 V HN 0.737 nan 8.190 nan 0.000 0.474 166 P HA -0.218 nan 4.420 nan 0.000 0.218 166 P C 1.844 179.099 177.300 -0.075 0.000 1.165 166 P CA 2.158 65.226 63.100 -0.053 0.000 0.922 166 P CB 0.194 31.896 31.700 0.002 0.000 0.794 167 S N -1.026 114.642 115.700 -0.053 0.000 2.407 167 S HA -0.177 4.293 4.470 0.000 0.000 0.235 167 S C 1.734 176.225 174.600 -0.183 0.000 1.036 167 S CA 1.299 59.441 58.200 -0.097 0.000 1.013 167 S CB -1.011 62.139 63.200 -0.084 0.000 0.820 167 S HN 0.127 nan 8.310 nan 0.000 0.476 168 L N 0.109 121.226 121.223 -0.177 0.000 2.585 168 L HA 0.286 4.626 4.340 0.000 0.000 0.226 168 L C 1.349 178.138 176.870 -0.135 0.000 1.113 168 L CA 0.313 55.050 54.840 -0.172 0.000 0.876 168 L CB -0.060 41.911 42.059 -0.147 0.000 1.072 168 L HN 0.456 nan 8.230 nan 0.000 0.468 169 G N 1.010 109.728 108.800 -0.137 0.000 2.248 169 G HA2 -0.226 3.734 3.960 0.000 0.000 0.263 169 G HA3 -0.226 3.734 3.960 0.000 0.000 0.263 169 G C -0.332 174.517 174.900 -0.084 0.000 1.082 169 G CA -0.171 44.850 45.100 -0.132 0.000 0.863 169 G HN 0.187 nan 8.290 nan 0.000 0.495 170 L N -1.046 120.135 121.223 -0.069 0.000 2.381 170 L HA 0.919 5.259 4.340 0.000 0.000 0.268 170 L C -0.010 176.850 176.870 -0.018 0.000 0.997 170 L CA -1.192 53.638 54.840 -0.017 0.000 0.818 170 L CB 2.671 44.756 42.059 0.045 0.000 1.310 170 L HN 0.185 nan 8.230 nan 0.000 0.416 171 K N 1.096 121.516 120.400 0.034 0.000 2.610 171 K HA 0.460 4.780 4.320 0.000 0.000 0.274 171 K C -1.740 174.909 176.600 0.082 0.000 1.049 171 K CA -0.145 56.173 56.287 0.051 0.000 0.945 171 K CB 1.772 34.288 32.500 0.027 0.000 1.313 171 K HN 0.606 nan 8.250 nan 0.000 0.463 172 T N 3.099 117.736 114.554 0.138 0.000 2.928 172 T HA 0.265 4.615 4.350 0.000 0.000 0.296 172 T C -1.317 173.471 174.700 0.146 0.000 1.000 172 T CA -0.711 61.456 62.100 0.112 0.000 0.989 172 T CB 1.197 70.122 68.868 0.095 0.000 1.005 172 T HN 0.480 nan 8.240 nan 0.000 0.442 173 D N 2.292 122.756 120.400 0.107 0.000 2.382 173 D HA 0.471 5.111 4.640 0.000 0.000 0.240 173 D C -0.015 176.361 176.300 0.126 0.000 1.146 173 D CA -0.016 54.060 54.000 0.126 0.000 0.897 173 D CB 0.695 41.536 40.800 0.070 0.000 1.197 173 D HN 0.638 nan 8.370 nan 0.000 0.432 174 A N 2.256 125.180 122.820 0.173 0.000 2.256 174 A HA 0.573 4.893 4.320 0.000 0.000 0.317 174 A C -0.389 177.230 177.584 0.060 0.000 1.318 174 A CA -0.562 51.563 52.037 0.146 0.000 0.894 174 A CB -0.046 19.132 19.000 0.296 0.000 1.165 174 A HN 0.492 nan 8.150 nan 0.000 0.525 175 I N 3.796 124.371 120.570 0.008 0.000 2.436 175 I HA 0.329 4.499 4.170 0.000 0.000 0.289 175 I C -2.446 173.643 176.117 -0.046 0.000 1.010 175 I CA -2.366 58.919 61.300 -0.026 0.000 1.098 175 I CB 2.503 40.489 38.000 -0.023 0.000 1.266 175 I HN 0.367 nan 8.210 nan 0.000 0.434 176 P HA 0.018 nan 4.420 nan 0.000 0.263 176 P C 0.866 178.131 177.300 -0.058 0.000 1.175 176 P CA 0.834 63.891 63.100 -0.072 0.000 0.761 176 P CB 0.499 32.153 31.700 -0.076 0.000 0.794 177 G N 1.681 110.446 108.800 -0.059 0.000 2.168 177 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 177 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 177 G C 0.242 175.115 174.900 -0.044 0.000 0.977 177 G CA 0.001 45.072 45.100 -0.048 0.000 0.659 177 G HN 0.718 nan 8.290 nan 0.000 0.533 178 R N -0.616 119.856 120.500 -0.047 0.000 2.686 178 R HA 0.695 5.035 4.340 0.000 0.000 0.283 178 R C -0.947 175.324 176.300 -0.049 0.000 0.978 178 R CA -0.976 55.098 56.100 -0.042 0.000 0.897 178 R CB 0.955 31.234 30.300 -0.035 0.000 1.192 178 R HN 0.126 nan 8.270 nan 0.000 0.457 179 L N 4.103 125.296 121.223 -0.050 0.000 2.294 179 L HA 0.413 4.753 4.340 0.000 0.000 0.283 179 L C -0.755 176.081 176.870 -0.057 0.000 1.015 179 L CA -0.840 53.963 54.840 -0.061 0.000 0.831 179 L CB 1.529 43.550 42.059 -0.063 0.000 1.217 179 L HN 0.522 nan 8.230 nan 0.000 0.420 180 N N 3.257 121.922 118.700 -0.058 0.000 2.430 180 N HA 0.249 4.989 4.740 0.000 0.000 0.292 180 N C -0.758 174.710 175.510 -0.070 0.000 1.051 180 N CA -0.339 52.680 53.050 -0.051 0.000 0.917 180 N CB 2.227 40.697 38.487 -0.029 0.000 1.164 180 N HN 0.533 nan 8.380 nan 0.000 0.484 181 Q N 0.811 120.573 119.800 -0.064 0.000 2.245 181 Q HA 0.527 4.867 4.340 0.000 0.000 0.256 181 Q C -0.984 174.979 176.000 -0.062 0.000 0.942 181 Q CA -0.408 55.351 55.803 -0.074 0.000 0.896 181 Q CB 1.259 29.957 28.738 -0.066 0.000 1.272 181 Q HN 0.530 nan 8.270 nan 0.000 0.442 182 T N 1.342 115.855 114.554 -0.069 0.000 2.864 182 T HA 0.498 4.848 4.350 0.000 0.000 0.299 182 T C -1.339 173.331 174.700 -0.050 0.000 1.166 182 T CA -0.372 61.702 62.100 -0.043 0.000 1.007 182 T CB 2.069 70.934 68.868 -0.004 0.000 1.219 182 T HN 0.566 nan 8.240 nan 0.000 0.506 183 T N 3.018 117.551 114.554 -0.035 0.000 2.791 183 T HA 0.555 4.905 4.350 0.000 0.000 0.288 183 T C -0.648 174.037 174.700 -0.025 0.000 0.999 183 T CA -0.412 61.665 62.100 -0.037 0.000 0.952 183 T CB 0.613 69.459 68.868 -0.038 0.000 0.938 183 T HN 0.526 nan 8.240 nan 0.000 0.444 184 L N 4.763 125.972 121.223 -0.025 0.000 2.322 184 L HA 0.879 5.219 4.340 0.000 0.000 0.279 184 L C -0.819 176.032 176.870 -0.032 0.000 1.036 184 L CA -0.868 53.965 54.840 -0.012 0.000 0.807 184 L CB 1.270 43.339 42.059 0.016 0.000 1.226 184 L HN 0.713 nan 8.230 nan 0.000 0.433 185 M N 4.872 124.448 119.600 -0.040 0.000 2.310 185 M HA 0.299 4.779 4.480 0.000 0.000 0.242 185 M C -1.849 174.413 176.300 -0.063 0.000 1.000 185 M CA -0.014 55.259 55.300 -0.046 0.000 0.970 185 M CB 1.422 33.998 32.600 -0.041 0.000 2.191 185 M HN 0.389 nan 8.290 nan 0.000 0.470 186 S N 1.815 117.479 115.700 -0.060 0.000 2.475 186 S HA 0.765 5.235 4.470 0.000 0.000 0.298 186 S C 0.460 175.028 174.600 -0.053 0.000 1.119 186 S CA 0.033 58.183 58.200 -0.083 0.000 1.085 186 S CB 0.927 64.087 63.200 -0.066 0.000 1.028 186 S HN 0.919 nan 8.310 nan 0.000 0.489 187 S N 4.225 119.888 115.700 -0.062 0.000 2.572 187 S HA 0.444 4.914 4.470 0.000 0.000 0.228 187 S C 0.364 174.961 174.600 -0.004 0.000 0.963 187 S CA -0.581 57.601 58.200 -0.029 0.000 0.939 187 S CB -0.100 63.082 63.200 -0.030 0.000 0.804 187 S HN 0.680 nan 8.310 nan 0.000 0.480 188 R N 1.079 121.586 120.500 0.013 0.000 2.680 188 R HA 0.493 4.833 4.340 0.000 0.000 0.269 188 R C -3.242 173.132 176.300 0.123 0.000 1.026 188 R CA -1.747 54.392 56.100 0.065 0.000 0.889 188 R CB 1.895 32.251 30.300 0.094 0.000 1.241 188 R HN 0.128 nan 8.270 nan 0.000 0.463 189 P HA 0.504 nan 4.420 nan 0.000 0.278 189 P C -0.308 177.044 177.300 0.086 0.000 1.266 189 P CA -0.117 63.026 63.100 0.073 0.000 0.807 189 P CB 1.565 33.268 31.700 0.005 0.000 1.094 190 G N -0.904 107.870 108.800 -0.042 0.000 2.340 190 G HA2 0.224 4.184 3.960 0.000 0.000 0.282 190 G HA3 0.224 4.184 3.960 0.000 0.000 0.282 190 G C -2.090 172.515 174.900 -0.491 0.000 1.312 190 G CA -0.819 44.118 45.100 -0.272 0.000 0.942 190 G HN 0.476 nan 8.290 nan 0.000 0.495 191 L N 0.019 120.815 121.223 -0.711 0.000 2.341 191 L HA 0.679 5.019 4.340 0.000 0.000 0.278 191 L C -1.252 175.081 176.870 -0.895 0.000 1.005 191 L CA -0.838 53.642 54.840 -0.601 0.000 0.818 191 L CB 1.877 43.753 42.059 -0.306 0.000 1.259 191 L HN 0.545 nan 8.230 nan 0.000 0.418 192 Y N 1.745 121.955 120.300 -0.150 0.000 2.346 192 Y HA 0.499 5.049 4.550 0.000 0.000 0.332 192 Y C -0.561 175.257 175.900 -0.136 0.000 0.985 192 Y CA -0.880 57.198 58.100 -0.037 0.000 1.112 192 Y CB 1.519 39.950 38.460 -0.050 0.000 1.170 192 Y HN 0.284 nan 8.280 nan 0.000 0.447 193 Y N 0.962 121.292 120.300 0.050 0.000 2.453 193 Y HA 0.834 5.384 4.550 0.000 0.000 0.326 193 Y C 0.731 176.587 175.900 -0.074 0.000 1.186 193 Y CA -1.134 56.953 58.100 -0.021 0.000 1.200 193 Y CB 1.973 40.428 38.460 -0.008 0.000 1.247 193 Y HN 0.692 nan 8.280 nan 0.000 0.482 194 G N 0.414 109.230 108.800 0.025 0.000 2.682 194 G HA2 0.666 4.626 3.960 0.000 0.000 0.290 194 G HA3 0.666 4.626 3.960 0.000 0.000 0.290 194 G C -1.938 172.922 174.900 -0.066 0.000 1.425 194 G CA -1.002 44.035 45.100 -0.105 0.000 0.807 194 G HN 0.476 nan 8.290 nan 0.000 0.482 195 Q N -1.111 118.652 119.800 -0.061 0.000 2.456 195 Q HA 0.434 4.774 4.340 0.000 0.000 0.284 195 Q C -0.779 175.282 176.000 0.102 0.000 1.061 195 Q CA -0.799 55.026 55.803 0.036 0.000 0.799 195 Q CB 2.878 31.625 28.738 0.016 0.000 1.445 195 Q HN 0.720 nan 8.270 nan 0.000 0.411 196 C N 1.112 120.575 119.300 0.271 0.000 2.523 196 C HA 0.092 4.552 4.460 0.000 0.000 0.406 196 C C 0.617 175.781 174.990 0.290 0.000 1.449 196 C CA 0.461 59.746 59.018 0.445 0.000 1.588 196 C CB -0.761 27.274 27.740 0.491 0.000 2.514 196 C HN 0.745 nan 8.230 nan 0.000 0.606 197 S N 3.497 119.391 115.700 0.324 0.000 2.581 197 S HA 0.304 4.774 4.470 0.000 0.000 0.245 197 S C -0.564 174.182 174.600 0.243 0.000 1.115 197 S CA -0.080 58.272 58.200 0.254 0.000 1.093 197 S CB -0.248 63.038 63.200 0.143 0.000 0.853 197 S HN 0.854 nan 8.310 nan 0.000 0.479 198 E N 1.400 121.770 120.200 0.284 0.000 2.343 198 E HA 0.291 4.641 4.350 0.000 0.000 0.288 198 E C -0.872 175.577 176.600 -0.251 0.000 0.907 198 E CA -0.404 56.014 56.400 0.031 0.000 0.792 198 E CB 0.869 30.580 29.700 0.019 0.000 1.275 198 E HN 0.303 nan 8.360 nan 0.000 0.402 199 I N 4.685 124.918 120.570 -0.562 0.000 2.821 199 I HA -0.048 4.122 4.170 0.000 0.000 0.294 199 I C 0.472 176.334 176.117 -0.425 0.000 1.210 199 I CA 0.568 61.322 61.300 -0.910 0.000 1.430 199 I CB 0.175 37.876 38.000 -0.499 0.000 1.356 199 I HN 0.847 nan 8.210 nan 0.000 0.563 200 C N 4.837 123.990 119.300 -0.246 0.000 3.365 200 C HA 0.809 5.269 4.460 0.000 0.000 0.266 200 C C 0.567 175.726 174.990 0.282 0.000 1.631 200 C CA -0.005 58.988 59.018 -0.042 0.000 1.789 200 C CB -1.146 26.546 27.740 -0.081 0.000 3.088 200 C HN 1.222 nan 8.230 nan 0.000 0.547 201 G N 1.565 110.500 108.800 0.225 0.000 2.352 201 G HA2 0.090 4.050 3.960 0.000 0.000 0.324 201 G HA3 0.090 4.050 3.960 0.000 0.000 0.324 201 G C 0.530 175.495 174.900 0.108 0.000 1.249 201 G CA 0.112 45.411 45.100 0.331 0.000 1.053 201 G HN 0.687 nan 8.290 nan 0.000 0.492 202 S N -0.287 115.358 115.700 -0.093 0.000 2.387 202 S HA -0.141 4.329 4.470 0.000 0.000 0.230 202 S C 1.280 175.583 174.600 -0.496 0.000 1.035 202 S CA 2.014 60.019 58.200 -0.325 0.000 1.014 202 S CB -0.210 62.787 63.200 -0.339 0.000 0.836 202 S HN 0.648 nan 8.310 nan 0.000 0.466 203 N N 0.351 118.376 118.700 -1.124 0.000 2.389 203 N HA 0.222 4.962 4.740 0.000 0.000 0.260 203 N C 0.737 176.029 175.510 -0.363 0.000 1.191 203 N CA -0.099 52.527 53.050 -0.707 0.000 0.885 203 N CB 0.234 38.291 38.487 -0.716 0.000 1.162 203 N HN 0.455 nan 8.380 nan 0.000 0.512 204 H N -0.101 118.816 119.070 -0.255 0.000 2.457 204 H HA 0.030 4.586 4.556 0.000 0.000 0.297 204 H C 1.059 176.298 175.328 -0.148 0.000 1.092 204 H CA 1.629 57.662 56.048 -0.025 0.000 1.309 204 H CB 0.228 29.990 29.762 -0.001 0.000 1.382 204 H HN 0.051 nan 8.280 nan 0.000 0.535 205 S N -0.531 114.770 115.700 -0.665 0.000 2.562 205 S HA 0.065 4.535 4.470 0.000 0.000 0.221 205 S C -0.313 173.778 174.600 -0.848 0.000 0.975 205 S CA 0.072 57.705 58.200 -0.946 0.000 0.918 205 S CB 0.050 62.490 63.200 -1.267 0.000 0.772 205 S HN 0.354 nan 8.310 nan 0.000 0.531 206 F N 2.067 122.007 119.950 -0.018 0.000 2.627 206 F HA 0.477 5.004 4.527 0.000 0.000 0.329 206 F C 0.168 176.061 175.800 0.155 0.000 1.378 206 F CA -0.941 57.093 58.000 0.057 0.000 1.134 206 F CB -0.216 38.801 39.000 0.029 0.000 1.229 206 F HN 0.061 nan 8.300 nan 0.000 0.537 207 M N 0.512 120.291 119.600 0.299 0.000 3.432 207 M HA 0.438 4.918 4.480 0.000 0.000 0.390 207 M C -3.358 173.233 176.300 0.484 0.000 1.811 207 M CA -1.368 54.150 55.300 0.363 0.000 0.536 207 M CB 1.311 34.056 32.600 0.242 0.000 1.681 207 M HN -0.215 nan 8.290 nan 0.000 0.462 208 P HA 0.452 nan 4.420 nan 0.000 0.274 208 P C -0.733 176.726 177.300 0.265 0.000 1.260 208 P CA -0.044 63.228 63.100 0.287 0.000 0.793 208 P CB 1.530 33.384 31.700 0.257 0.000 1.048 209 I N -0.395 120.208 120.570 0.055 0.000 2.499 209 I HA 0.285 4.455 4.170 0.000 0.000 0.288 209 I C -0.694 175.344 176.117 -0.133 0.000 1.048 209 I CA -0.966 60.277 61.300 -0.095 0.000 1.062 209 I CB 2.354 40.056 38.000 -0.496 0.000 1.238 209 I HN -0.027 nan 8.210 nan 0.000 0.426 210 V N 6.800 126.623 119.914 -0.152 0.000 2.483 210 V HA 0.447 4.567 4.120 0.000 0.000 0.297 210 V C -0.512 175.420 176.094 -0.269 0.000 1.027 210 V CA -0.600 61.476 62.300 -0.374 0.000 0.855 210 V CB 1.909 33.439 31.823 -0.487 0.000 0.995 210 V HN 0.367 nan 8.190 nan 0.000 0.424 211 L N 3.795 124.868 121.223 -0.251 0.000 2.309 211 L HA 0.578 4.918 4.340 0.000 0.000 0.282 211 L C 0.092 176.857 176.870 -0.175 0.000 1.036 211 L CA 0.094 54.856 54.840 -0.130 0.000 0.806 211 L CB 1.533 43.591 42.059 -0.001 0.000 1.220 211 L HN 0.794 nan 8.230 nan 0.000 0.429 212 E N 3.492 123.593 120.200 -0.164 0.000 2.182 212 E HA 0.489 4.839 4.350 0.000 0.000 0.258 212 E C -1.671 174.853 176.600 -0.127 0.000 0.879 212 E CA -0.614 55.674 56.400 -0.186 0.000 0.754 212 E CB 0.973 30.532 29.700 -0.236 0.000 1.162 212 E HN 0.431 nan 8.360 nan 0.000 0.419 213 L N 5.417 126.600 121.223 -0.066 0.000 2.287 213 L HA 0.501 4.841 4.340 0.000 0.000 0.287 213 L C -0.435 176.415 176.870 -0.033 0.000 1.022 213 L CA -0.555 54.273 54.840 -0.019 0.000 0.814 213 L CB 1.547 43.648 42.059 0.070 0.000 1.217 213 L HN 0.456 nan 8.230 nan 0.000 0.420 214 V N 1.438 121.339 119.914 -0.022 0.000 3.167 214 V HA 0.773 4.893 4.120 0.000 0.000 0.310 214 V C -2.815 173.319 176.094 0.067 0.000 1.207 214 V CA -2.686 59.604 62.300 -0.017 0.000 1.059 214 V CB 1.962 33.762 31.823 -0.039 0.000 1.079 214 V HN 0.410 nan 8.190 nan 0.000 0.446 215 P HA 0.230 nan 4.420 nan 0.000 0.272 215 P C 1.120 178.577 177.300 0.261 0.000 1.223 215 P CA -0.171 63.040 63.100 0.185 0.000 0.784 215 P CB 0.624 32.472 31.700 0.247 0.000 0.923 216 L N 2.049 123.398 121.223 0.209 0.000 1.991 216 L HA -0.311 4.029 4.340 0.000 0.000 0.221 216 L C 2.304 179.347 176.870 0.289 0.000 1.079 216 L CA 2.035 57.027 54.840 0.253 0.000 0.778 216 L CB -0.417 41.748 42.059 0.177 0.000 0.893 216 L HN 0.500 nan 8.230 nan 0.000 0.437 217 K N -0.852 119.660 120.400 0.188 0.000 2.077 217 K HA -0.280 4.040 4.320 0.000 0.000 0.213 217 K C 1.978 178.602 176.600 0.039 0.000 1.051 217 K CA 2.434 58.757 56.287 0.060 0.000 0.929 217 K CB -0.385 32.088 32.500 -0.045 0.000 0.715 217 K HN 0.351 nan 8.250 nan 0.000 0.451 218 Y N -0.872 119.502 120.300 0.124 0.000 2.457 218 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 218 Y C 1.939 177.960 175.900 0.201 0.000 1.125 218 Y CA 0.812 58.987 58.100 0.126 0.000 1.254 218 Y CB -0.217 38.302 38.460 0.099 0.000 1.012 218 Y HN 0.153 nan 8.280 nan 0.000 0.555 219 F N 1.287 121.393 119.950 0.259 0.000 2.113 219 F HA -0.135 4.392 4.527 0.000 0.000 0.297 219 F C 1.936 177.919 175.800 0.305 0.000 1.103 219 F CA 1.604 59.767 58.000 0.272 0.000 1.248 219 F CB -0.463 38.662 39.000 0.208 0.000 0.999 219 F HN -0.010 nan 8.300 nan 0.000 0.475 220 E N 0.441 120.610 120.200 -0.052 0.000 2.058 220 E HA -0.243 4.107 4.350 0.000 0.000 0.194 220 E C 2.145 178.630 176.600 -0.191 0.000 0.997 220 E CA 1.834 58.117 56.400 -0.197 0.000 0.801 220 E CB -0.170 29.496 29.700 -0.057 0.000 0.746 220 E HN 0.452 nan 8.360 nan 0.000 0.450 221 K N -0.202 120.148 120.400 -0.083 0.000 2.097 221 K HA -0.175 4.145 4.320 0.000 0.000 0.205 221 K C 1.891 178.429 176.600 -0.102 0.000 1.050 221 K CA 1.266 57.502 56.287 -0.086 0.000 0.938 221 K CB -0.246 32.226 32.500 -0.046 0.000 0.718 221 K HN 0.259 nan 8.250 nan 0.000 0.442 222 W N 2.234 123.432 121.300 -0.169 0.000 2.381 222 W HA -0.174 4.486 4.660 0.000 0.000 0.301 222 W C 1.966 178.317 176.519 -0.281 0.000 1.205 222 W CA 1.672 58.910 57.345 -0.177 0.000 1.285 222 W CB -0.252 29.141 29.460 -0.113 0.000 1.133 222 W HN -0.105 nan 8.180 nan 0.000 0.521 223 S N 1.031 116.336 115.700 -0.658 0.000 2.359 223 S HA -0.274 4.196 4.470 0.000 0.000 0.223 223 S C 2.075 176.287 174.600 -0.646 0.000 1.039 223 S CA 1.970 59.640 58.200 -0.883 0.000 1.042 223 S CB -1.323 61.497 63.200 -0.633 0.000 0.915 223 S HN 0.446 nan 8.310 nan 0.000 0.439 224 A N 1.832 124.401 122.820 -0.419 0.000 1.933 224 A HA -0.113 4.207 4.320 0.000 0.000 0.218 224 A C 2.365 179.767 177.584 -0.304 0.000 1.175 224 A CA 2.011 53.873 52.037 -0.292 0.000 0.628 224 A CB -0.959 17.919 19.000 -0.204 0.000 0.814 224 A HN 0.643 nan 8.150 nan 0.000 0.444 225 S N -1.359 114.127 115.700 -0.357 0.000 2.474 225 S HA -0.016 4.454 4.470 0.000 0.000 0.235 225 S C 1.497 175.873 174.600 -0.374 0.000 0.997 225 S CA 1.208 59.225 58.200 -0.304 0.000 0.949 225 S CB -0.276 62.779 63.200 -0.242 0.000 0.766 225 S HN 0.336 nan 8.310 nan 0.000 0.517 226 M N 0.917 120.168 119.600 -0.582 0.000 2.563 226 M HA 0.440 4.920 4.480 0.000 0.000 0.231 226 M C -0.457 175.658 176.300 -0.309 0.000 1.136 226 M CA 0.080 55.057 55.300 -0.539 0.000 1.026 226 M CB -1.007 31.043 32.600 -0.917 0.000 1.597 226 M HN 0.314 nan 8.290 nan 0.000 0.495 227 L N 0.000 121.071 121.223 -0.254 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 227 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502