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 2o20_1_F DATA FIRST_RESID 61 DATA SEQUENCE KRTTTVGVIL PTITSTYFAA ITRGVDDIAS MYKYNMILAN SDNDVEKEEK DATA SEQUENCE VLETFLSKQV DGIVYMGSSL DEKIRTSLKN SRTPVVLVGT IDGDKEIPSV DATA SEQUENCE NIDYHLAAYQ STKKLIDSGN KKIAYIMGSL KDVENTERMV GYQEALLEAN DATA SEQUENCE IEFDENLVFE GNYSYEQGKA LAERLLERGA TSAVVSHDTV AVGLLSAMMD DATA SEQUENCE KGVKVPEDFE IISGANSPIT QYTYPTLTSV NQPLYDLGAV AMRLLTKLML DATA SEQUENCE KEDVEQNQLV LDHEIFSRRS TK 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 61 K HA 0.000 nan 4.320 nan 0.000 0.191 61 K C 0.000 176.600 176.600 -0.001 0.000 0.988 61 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 61 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 62 R N 2.168 122.663 120.500 -0.008 0.000 2.679 62 R HA 0.284 4.625 4.340 0.002 0.000 0.268 62 R C -0.552 175.741 176.300 -0.013 0.000 1.044 62 R CA 0.725 56.819 56.100 -0.010 0.000 1.105 62 R CB 0.393 30.682 30.300 -0.019 0.000 0.989 62 R HN 0.515 nan 8.270 nan 0.000 0.447 63 T N 3.461 118.014 114.554 -0.002 0.000 2.870 63 T HA 0.026 4.377 4.350 0.002 0.000 0.300 63 T C -0.120 174.558 174.700 -0.037 0.000 0.989 63 T CA 0.004 62.110 62.100 0.011 0.000 1.139 63 T CB 0.914 69.805 68.868 0.039 0.000 0.920 63 T HN 0.561 nan 8.240 nan 0.000 0.537 64 T N 4.230 118.734 114.554 -0.084 0.000 2.908 64 T HA 0.186 4.538 4.350 0.002 0.000 0.301 64 T C 0.432 175.010 174.700 -0.202 0.000 1.019 64 T CA 0.179 62.115 62.100 -0.272 0.000 1.152 64 T CB 0.174 68.603 68.868 -0.732 0.000 0.966 64 T HN 0.562 nan 8.240 nan 0.000 0.540 65 T N 3.486 117.917 114.554 -0.204 0.000 2.840 65 T HA 0.460 4.811 4.350 0.002 0.000 0.287 65 T C -0.309 174.275 174.700 -0.194 0.000 0.991 65 T CA -0.585 61.426 62.100 -0.149 0.000 0.964 65 T CB 1.131 69.923 68.868 -0.126 0.000 0.954 65 T HN 0.327 nan 8.240 nan 0.000 0.438 66 V N 2.899 122.722 119.914 -0.152 0.000 2.370 66 V HA 0.693 4.814 4.120 0.002 0.000 0.279 66 V C 0.820 176.762 176.094 -0.254 0.000 1.029 66 V CA -0.753 61.453 62.300 -0.157 0.000 0.870 66 V CB 1.559 33.363 31.823 -0.033 0.000 0.984 66 V HN 1.010 nan 8.190 nan 0.000 0.451 67 G N 3.624 112.159 108.800 -0.443 0.000 2.332 67 G HA2 0.563 4.524 3.960 0.002 0.000 0.310 67 G HA3 0.563 4.524 3.960 0.002 0.000 0.310 67 G C -0.853 173.951 174.900 -0.160 0.000 1.123 67 G CA -0.325 44.318 45.100 -0.762 0.000 0.873 67 G HN 0.554 nan 8.290 nan 0.000 0.460 68 V N 3.923 123.870 119.914 0.055 0.000 2.409 68 V HA 0.403 4.524 4.120 0.002 0.000 0.291 68 V C -0.052 176.171 176.094 0.215 0.000 1.020 68 V CA -0.591 61.788 62.300 0.130 0.000 0.848 68 V CB 1.415 33.273 31.823 0.057 0.000 0.990 68 V HN 0.622 nan 8.190 nan 0.000 0.430 69 I N 6.712 127.367 120.570 0.141 0.000 2.339 69 I HA 0.599 4.771 4.170 0.002 0.000 0.290 69 I C -0.440 175.532 176.117 -0.241 0.000 0.994 69 I CA -0.459 60.835 61.300 -0.010 0.000 1.191 69 I CB 1.368 39.381 38.000 0.023 0.000 1.343 69 I HN 0.553 nan 8.210 nan 0.000 0.458 70 L N 4.231 125.296 121.223 -0.264 0.000 2.393 70 L HA 0.662 5.003 4.340 0.002 0.000 0.260 70 L C -2.601 174.026 176.870 -0.405 0.000 1.002 70 L CA -1.807 52.753 54.840 -0.466 0.000 0.818 70 L CB 1.682 43.532 42.059 -0.348 0.000 1.369 70 L HN 0.112 nan 8.230 nan 0.000 0.412 71 P HA -0.114 nan 4.420 nan 0.000 0.213 71 P C 0.184 177.401 177.300 -0.139 0.000 1.170 71 P CA 1.510 64.429 63.100 -0.301 0.000 0.902 71 P CB 0.160 31.690 31.700 -0.283 0.000 0.789 72 T N -3.168 111.348 114.554 -0.064 0.000 3.097 72 T HA 0.244 4.595 4.350 0.002 0.000 0.332 72 T C 0.415 175.156 174.700 0.068 0.000 1.269 72 T CA -0.641 61.463 62.100 0.007 0.000 1.076 72 T CB 0.472 69.355 68.868 0.025 0.000 1.209 72 T HN -0.273 nan 8.240 nan 0.000 0.474 73 I N 4.148 124.747 120.570 0.048 0.000 2.502 73 I HA -0.074 4.097 4.170 0.002 0.000 0.258 73 I C 2.412 178.577 176.117 0.080 0.000 1.172 73 I CA 2.574 63.914 61.300 0.068 0.000 1.430 73 I CB 0.055 38.081 38.000 0.044 0.000 1.086 73 I HN 0.894 nan 8.210 nan 0.000 0.440 74 T N -3.127 111.469 114.554 0.070 0.000 3.148 74 T HA 0.055 4.407 4.350 0.002 0.000 0.253 74 T C 1.073 175.823 174.700 0.084 0.000 1.134 74 T CA 0.395 62.532 62.100 0.060 0.000 1.051 74 T CB -0.574 68.315 68.868 0.036 0.000 0.959 74 T HN 0.275 nan 8.240 nan 0.000 0.525 75 S N 2.196 117.980 115.700 0.141 0.000 2.416 75 S HA 0.276 4.748 4.470 0.002 0.000 0.287 75 S C 1.593 176.282 174.600 0.149 0.000 1.139 75 S CA -0.152 58.146 58.200 0.164 0.000 1.058 75 S CB 0.678 64.059 63.200 0.302 0.000 0.967 75 S HN 0.560 nan 8.310 nan 0.000 0.495 76 T N 3.324 117.943 114.554 0.108 0.000 2.962 76 T HA -0.138 4.213 4.350 0.002 0.000 0.270 76 T C 1.432 176.185 174.700 0.089 0.000 1.088 76 T CA 0.997 63.157 62.100 0.099 0.000 1.127 76 T CB -0.627 68.299 68.868 0.097 0.000 0.883 76 T HN 0.765 nan 8.240 nan 0.000 0.493 77 Y N 1.477 121.731 120.300 -0.077 0.000 2.049 77 Y HA -0.116 4.436 4.550 0.003 0.000 0.277 77 Y C 1.843 177.639 175.900 -0.174 0.000 1.143 77 Y CA 1.654 59.638 58.100 -0.193 0.000 1.115 77 Y CB -0.574 37.644 38.460 -0.403 0.000 0.975 77 Y HN 0.191 nan 8.280 nan 0.000 0.487 78 F N -0.044 120.024 119.950 0.198 0.000 2.186 78 F HA -0.063 4.465 4.527 0.001 0.000 0.299 78 F C 2.588 178.390 175.800 0.003 0.000 1.090 78 F CA 0.967 59.010 58.000 0.072 0.000 1.307 78 F CB -1.404 37.661 39.000 0.107 0.000 1.019 78 F HN 0.177 nan 8.300 nan 0.000 0.489 79 A N 0.148 123.082 122.820 0.190 0.000 1.908 79 A HA -0.116 4.205 4.320 0.002 0.000 0.218 79 A C 2.452 180.078 177.584 0.070 0.000 1.181 79 A CA 1.965 54.069 52.037 0.112 0.000 0.627 79 A CB -1.259 17.800 19.000 0.099 0.000 0.818 79 A HN 0.303 nan 8.150 nan 0.000 0.445 80 A N -0.314 122.528 122.820 0.036 0.000 1.930 80 A HA 0.001 4.323 4.320 0.002 0.000 0.217 80 A C 2.103 179.692 177.584 0.008 0.000 1.175 80 A CA 1.353 53.410 52.037 0.035 0.000 0.627 80 A CB -0.532 18.474 19.000 0.009 0.000 0.815 80 A HN 0.496 nan 8.150 nan 0.000 0.443 81 I N -0.413 120.120 120.570 -0.062 0.000 2.179 81 I HA -0.221 3.951 4.170 0.002 0.000 0.242 81 I C 2.548 178.635 176.117 -0.051 0.000 1.088 81 I CA 1.757 63.011 61.300 -0.077 0.000 1.357 81 I CB -0.637 37.320 38.000 -0.072 0.000 1.051 81 I HN 0.235 nan 8.210 nan 0.000 0.409 82 T N 0.524 115.082 114.554 0.008 0.000 2.788 82 T HA -0.156 4.196 4.350 0.002 0.000 0.268 82 T C 1.985 176.678 174.700 -0.011 0.000 1.044 82 T CA 1.126 63.233 62.100 0.011 0.000 1.139 82 T CB -0.251 68.645 68.868 0.047 0.000 0.867 82 T HN 0.293 nan 8.240 nan 0.000 0.454 83 R N 0.494 121.001 120.500 0.012 0.000 2.120 83 R HA -0.042 4.300 4.340 0.002 0.000 0.234 83 R C 2.851 179.095 176.300 -0.092 0.000 1.123 83 R CA 1.282 57.406 56.100 0.040 0.000 0.975 83 R CB -0.708 29.682 30.300 0.150 0.000 0.866 83 R HN 0.460 nan 8.270 nan 0.000 0.446 84 G N 0.540 109.105 108.800 -0.392 0.000 2.402 84 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 84 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 84 G C 1.495 176.158 174.900 -0.396 0.000 1.162 84 G CA 0.537 45.089 45.100 -0.913 0.000 0.777 84 G HN 0.108 nan 8.290 nan 0.000 0.539 85 V N 1.274 121.067 119.914 -0.201 0.000 2.261 85 V HA -0.196 3.925 4.120 0.002 0.000 0.246 85 V C 2.506 178.572 176.094 -0.047 0.000 1.047 85 V CA 2.356 64.606 62.300 -0.083 0.000 1.015 85 V CB -0.524 31.282 31.823 -0.028 0.000 0.642 85 V HN 0.395 nan 8.190 nan 0.000 0.446 86 D N 0.052 120.429 120.400 -0.037 0.000 2.116 86 D HA -0.209 4.433 4.640 0.002 0.000 0.193 86 D C 1.802 178.094 176.300 -0.014 0.000 0.998 86 D CA 1.603 55.600 54.000 -0.005 0.000 0.836 86 D CB -0.195 40.612 40.800 0.012 0.000 0.951 86 D HN 0.418 nan 8.370 nan 0.000 0.449 87 D N -0.373 120.012 120.400 -0.024 0.000 2.117 87 D HA -0.125 4.517 4.640 0.002 0.000 0.197 87 D C 2.106 178.368 176.300 -0.063 0.000 0.987 87 D CA 0.566 54.561 54.000 -0.008 0.000 0.829 87 D CB -0.130 40.724 40.800 0.089 0.000 0.961 87 D HN 0.289 nan 8.370 nan 0.000 0.460 88 I N 0.973 121.497 120.570 -0.076 0.000 2.233 88 I HA -0.133 4.039 4.170 0.002 0.000 0.243 88 I C 2.446 178.505 176.117 -0.097 0.000 1.093 88 I CA 0.642 61.886 61.300 -0.092 0.000 1.380 88 I CB -1.311 36.677 38.000 -0.021 0.000 1.067 88 I HN -0.116 nan 8.210 nan 0.000 0.413 89 A N 0.406 123.222 122.820 -0.007 0.000 1.902 89 A HA -0.173 4.149 4.320 0.002 0.000 0.217 89 A C 2.577 180.102 177.584 -0.097 0.000 1.181 89 A CA 2.105 54.163 52.037 0.035 0.000 0.623 89 A CB -0.747 18.352 19.000 0.164 0.000 0.818 89 A HN 0.413 nan 8.150 nan 0.000 0.443 90 S N -0.935 114.720 115.700 -0.075 0.000 2.402 90 S HA -0.155 4.317 4.470 0.002 0.000 0.229 90 S C 1.946 176.451 174.600 -0.159 0.000 1.021 90 S CA 1.480 59.633 58.200 -0.079 0.000 0.974 90 S CB -0.375 62.799 63.200 -0.043 0.000 0.800 90 S HN 0.656 nan 8.310 nan 0.000 0.484 91 M N 0.129 119.572 119.600 -0.261 0.000 2.202 91 M HA -0.159 4.322 4.480 0.002 0.000 0.262 91 M C 0.585 176.589 176.300 -0.494 0.000 1.063 91 M CA 1.627 56.688 55.300 -0.398 0.000 1.097 91 M CB -0.097 32.167 32.600 -0.561 0.000 1.382 91 M HN 0.328 nan 8.290 nan 0.000 0.413 92 Y N 0.427 120.510 120.300 -0.362 0.000 2.485 92 Y HA 0.260 4.812 4.550 0.004 0.000 0.260 92 Y C 0.369 176.061 175.900 -0.346 0.000 1.173 92 Y CA -0.235 57.575 58.100 -0.485 0.000 1.252 92 Y CB -0.144 37.689 38.460 -1.046 0.000 1.123 92 Y HN 0.201 nan 8.280 nan 0.000 0.524 93 K N -0.809 119.532 120.400 -0.099 0.000 3.071 93 K HA -0.236 4.086 4.320 0.002 0.000 0.265 93 K C -1.115 175.575 176.600 0.151 0.000 1.060 93 K CA 0.311 56.609 56.287 0.019 0.000 0.767 93 K CB -2.101 30.423 32.500 0.041 0.000 1.241 93 K HN 0.202 nan 8.250 nan 0.000 0.486 94 Y N 1.091 121.432 120.300 0.069 0.000 2.326 94 Y HA 0.171 4.723 4.550 0.003 0.000 0.333 94 Y C 1.215 177.123 175.900 0.014 0.000 1.240 94 Y CA -1.400 56.724 58.100 0.040 0.000 1.365 94 Y CB 0.394 38.881 38.460 0.046 0.000 1.289 94 Y HN 0.050 nan 8.280 nan 0.000 0.548 95 N N 1.693 120.485 118.700 0.155 0.000 2.530 95 N HA 0.406 5.147 4.740 0.002 0.000 0.277 95 N C -0.880 174.656 175.510 0.042 0.000 1.168 95 N CA -0.476 52.613 53.050 0.065 0.000 0.979 95 N CB 0.715 39.213 38.487 0.018 0.000 1.141 95 N HN 0.497 nan 8.380 nan 0.000 0.459 96 M N 2.521 122.135 119.600 0.023 0.000 2.326 96 M HA 0.509 4.991 4.480 0.002 0.000 0.306 96 M C -1.806 174.485 176.300 -0.016 0.000 1.054 96 M CA -0.390 54.910 55.300 0.000 0.000 0.922 96 M CB 1.266 33.880 32.600 0.024 0.000 1.632 96 M HN 0.442 nan 8.290 nan 0.000 0.436 97 I N 5.284 125.821 120.570 -0.056 0.000 2.406 97 I HA 0.404 4.575 4.170 0.002 0.000 0.290 97 I C -1.367 174.776 176.117 0.043 0.000 0.999 97 I CA -0.914 60.376 61.300 -0.017 0.000 1.124 97 I CB 1.643 39.602 38.000 -0.069 0.000 1.289 97 I HN 0.479 nan 8.210 nan 0.000 0.441 98 L N 5.785 127.060 121.223 0.087 0.000 2.317 98 L HA 0.781 5.122 4.340 0.002 0.000 0.281 98 L C 0.022 176.974 176.870 0.137 0.000 1.024 98 L CA -0.389 54.514 54.840 0.105 0.000 0.810 98 L CB 1.591 43.685 42.059 0.060 0.000 1.240 98 L HN 0.705 nan 8.230 nan 0.000 0.427 99 A N 3.156 126.059 122.820 0.139 0.000 2.374 99 A HA 0.682 5.004 4.320 0.002 0.000 0.305 99 A C -0.807 176.766 177.584 -0.018 0.000 1.053 99 A CA -0.784 51.289 52.037 0.059 0.000 0.726 99 A CB 0.846 19.851 19.000 0.008 0.000 1.229 99 A HN 0.655 nan 8.150 nan 0.000 0.431 100 N N 1.639 120.318 118.700 -0.035 0.000 2.444 100 N HA 0.174 4.915 4.740 0.002 0.000 0.271 100 N C 1.080 176.538 175.510 -0.088 0.000 1.069 100 N CA 0.549 53.561 53.050 -0.064 0.000 0.965 100 N CB 1.738 40.201 38.487 -0.040 0.000 1.092 100 N HN 0.750 nan 8.380 nan 0.000 0.476 101 S N 0.344 115.971 115.700 -0.121 0.000 2.486 101 S HA -0.020 4.451 4.470 0.002 0.000 0.220 101 S C 0.299 174.842 174.600 -0.096 0.000 1.011 101 S CA -0.031 58.101 58.200 -0.114 0.000 0.921 101 S CB 0.142 63.261 63.200 -0.134 0.000 0.785 101 S HN 0.538 nan 8.310 nan 0.000 0.517 102 D N 1.955 122.295 120.400 -0.099 0.000 2.860 102 D HA -0.226 4.415 4.640 0.002 0.000 0.229 102 D C -0.194 176.046 176.300 -0.100 0.000 1.169 102 D CA 1.122 55.071 54.000 -0.085 0.000 0.737 102 D CB -2.277 38.488 40.800 -0.058 0.000 1.080 102 D HN 0.757 nan 8.370 nan 0.000 0.424 103 N N -0.017 118.609 118.700 -0.124 0.000 2.708 103 N HA -0.210 4.531 4.740 0.002 0.000 0.249 103 N C -0.733 174.730 175.510 -0.078 0.000 1.097 103 N CA 1.166 54.145 53.050 -0.118 0.000 0.710 103 N CB -0.259 38.125 38.487 -0.172 0.000 1.032 103 N HN 0.362 nan 8.380 nan 0.000 0.551 104 D N 0.105 120.468 120.400 -0.062 0.000 2.349 104 D HA 0.257 4.898 4.640 0.002 0.000 0.232 104 D C 1.072 177.351 176.300 -0.034 0.000 1.071 104 D CA -0.529 53.444 54.000 -0.045 0.000 0.832 104 D CB 1.485 42.258 40.800 -0.045 0.000 1.086 104 D HN -0.100 nan 8.370 nan 0.000 0.504 105 V N 4.060 123.959 119.914 -0.024 0.000 2.407 105 V HA -0.199 3.923 4.120 0.002 0.000 0.248 105 V C 2.323 178.400 176.094 -0.027 0.000 1.055 105 V CA 1.875 64.164 62.300 -0.018 0.000 1.049 105 V CB -0.475 31.339 31.823 -0.015 0.000 0.662 105 V HN 0.658 nan 8.190 nan 0.000 0.455 106 E N 0.312 120.494 120.200 -0.029 0.000 2.077 106 E HA -0.271 4.081 4.350 0.002 0.000 0.193 106 E C 2.290 178.865 176.600 -0.043 0.000 0.989 106 E CA 1.510 57.890 56.400 -0.032 0.000 0.800 106 E CB -0.085 29.599 29.700 -0.027 0.000 0.746 106 E HN 0.539 nan 8.360 nan 0.000 0.452 107 K N 0.384 120.757 120.400 -0.046 0.000 2.026 107 K HA -0.196 4.125 4.320 0.002 0.000 0.208 107 K C 2.026 178.579 176.600 -0.079 0.000 1.048 107 K CA 1.786 58.037 56.287 -0.060 0.000 0.929 107 K CB 0.046 32.511 32.500 -0.059 0.000 0.713 107 K HN 0.143 nan 8.250 nan 0.000 0.439 108 E N 0.232 120.394 120.200 -0.064 0.000 2.085 108 E HA -0.220 4.132 4.350 0.002 0.000 0.194 108 E C 1.964 178.512 176.600 -0.086 0.000 0.994 108 E CA 1.446 57.809 56.400 -0.062 0.000 0.801 108 E CB 0.018 29.721 29.700 0.005 0.000 0.743 108 E HN 0.371 nan 8.360 nan 0.000 0.453 109 E N 0.811 120.972 120.200 -0.066 0.000 2.051 109 E HA -0.197 4.155 4.350 0.002 0.000 0.192 109 E C 2.039 178.591 176.600 -0.080 0.000 0.991 109 E CA 1.003 57.364 56.400 -0.064 0.000 0.799 109 E CB -0.002 29.670 29.700 -0.046 0.000 0.748 109 E HN 0.143 nan 8.360 nan 0.000 0.449 110 K N 0.422 120.773 120.400 -0.082 0.000 2.057 110 K HA -0.134 4.188 4.320 0.002 0.000 0.207 110 K C 2.200 178.716 176.600 -0.139 0.000 1.049 110 K CA 1.136 57.371 56.287 -0.086 0.000 0.931 110 K CB -0.135 32.323 32.500 -0.069 0.000 0.714 110 K HN -0.020 nan 8.250 nan 0.000 0.440 111 V N 2.043 121.829 119.914 -0.213 0.000 2.332 111 V HA -0.263 3.858 4.120 0.002 0.000 0.248 111 V C 2.211 177.976 176.094 -0.548 0.000 1.055 111 V CA 1.686 63.730 62.300 -0.426 0.000 1.038 111 V CB -0.457 31.055 31.823 -0.519 0.000 0.651 111 V HN 0.297 nan 8.190 nan 0.000 0.450 112 L N -0.455 120.569 121.223 -0.332 0.000 2.083 112 L HA -0.191 4.151 4.340 0.002 0.000 0.209 112 L C 2.565 179.410 176.870 -0.041 0.000 1.083 112 L CA 1.617 56.362 54.840 -0.160 0.000 0.752 112 L CB -0.718 41.300 42.059 -0.068 0.000 0.899 112 L HN 0.410 nan 8.230 nan 0.000 0.433 113 E N -0.329 119.838 120.200 -0.055 0.000 2.077 113 E HA -0.186 4.166 4.350 0.002 0.000 0.193 113 E C 2.115 178.727 176.600 0.019 0.000 0.989 113 E CA 1.787 58.180 56.400 -0.012 0.000 0.800 113 E CB -0.150 29.536 29.700 -0.023 0.000 0.746 113 E HN 0.452 nan 8.360 nan 0.000 0.452 114 T N 0.922 115.473 114.554 -0.004 0.000 2.777 114 T HA -0.109 4.242 4.350 0.002 0.000 0.266 114 T C 1.473 176.297 174.700 0.206 0.000 1.040 114 T CA 0.796 62.932 62.100 0.060 0.000 1.141 114 T CB -0.244 68.632 68.868 0.013 0.000 0.868 114 T HN 0.061 nan 8.240 nan 0.000 0.444 115 F N 1.002 120.952 119.950 -0.000 0.000 2.161 115 F HA 0.008 4.536 4.527 0.002 0.000 0.300 115 F C 2.121 177.918 175.800 -0.005 0.000 1.089 115 F CA 0.003 58.002 58.000 -0.001 0.000 1.282 115 F CB -1.268 37.733 39.000 0.003 0.000 1.010 115 F HN 0.087 nan 8.300 nan 0.000 0.485 116 L N 0.406 121.742 121.223 0.187 0.000 1.994 116 L HA -0.208 4.134 4.340 0.002 0.000 0.208 116 L C 2.728 179.636 176.870 0.064 0.000 1.071 116 L CA 2.258 57.154 54.840 0.093 0.000 0.745 116 L CB -1.209 40.887 42.059 0.061 0.000 0.892 116 L HN 0.207 nan 8.230 nan 0.000 0.431 117 S N -1.267 114.472 115.700 0.064 0.000 2.399 117 S HA -0.213 4.259 4.470 0.002 0.000 0.231 117 S C 1.831 176.456 174.600 0.042 0.000 1.022 117 S CA 1.172 59.398 58.200 0.044 0.000 0.983 117 S CB -0.605 62.618 63.200 0.039 0.000 0.803 117 S HN 0.535 nan 8.310 nan 0.000 0.480 118 K N 0.811 121.248 120.400 0.061 0.000 2.444 118 K HA 0.171 4.493 4.320 0.002 0.000 0.193 118 K C -0.044 176.556 176.600 0.001 0.000 1.024 118 K CA 0.173 56.481 56.287 0.036 0.000 1.077 118 K CB -0.115 32.418 32.500 0.055 0.000 0.833 118 K HN 0.435 nan 8.250 nan 0.000 0.517 119 Q N 0.246 120.048 119.800 0.004 0.000 2.478 119 Q HA -0.135 4.207 4.340 0.002 0.000 0.286 119 Q C -0.181 175.786 176.000 -0.055 0.000 1.299 119 Q CA 0.447 56.239 55.803 -0.019 0.000 0.826 119 Q CB -2.127 26.598 28.738 -0.021 0.000 1.199 119 Q HN 0.345 nan 8.270 nan 0.000 0.451 120 V N -2.515 117.354 119.914 -0.075 0.000 2.740 120 V HA 0.062 4.184 4.120 0.002 0.000 0.303 120 V C 0.974 176.999 176.094 -0.116 0.000 1.054 120 V CA 0.479 62.688 62.300 -0.153 0.000 1.106 120 V CB 1.328 32.962 31.823 -0.314 0.000 0.957 120 V HN 0.236 nan 8.190 nan 0.000 0.486 121 D N 3.202 123.515 120.400 -0.146 0.000 2.366 121 D HA 0.286 4.928 4.640 0.002 0.000 0.205 121 D C 0.747 176.978 176.300 -0.116 0.000 1.022 121 D CA 1.343 55.264 54.000 -0.132 0.000 0.868 121 D CB 1.165 41.856 40.800 -0.182 0.000 0.953 121 D HN 0.964 nan 8.370 nan 0.000 0.514 122 G N 0.493 109.221 108.800 -0.121 0.000 2.702 122 G HA2 0.523 4.485 3.960 0.002 0.000 0.296 122 G HA3 0.523 4.485 3.960 0.002 0.000 0.296 122 G C -1.614 173.245 174.900 -0.068 0.000 1.463 122 G CA -0.639 44.414 45.100 -0.077 0.000 0.890 122 G HN -0.024 nan 8.290 nan 0.000 0.534 123 I N 0.821 121.393 120.570 0.003 0.000 2.498 123 I HA 0.436 4.608 4.170 0.002 0.000 0.290 123 I C -0.384 175.791 176.117 0.097 0.000 1.032 123 I CA -1.203 60.136 61.300 0.064 0.000 1.073 123 I CB 2.491 40.592 38.000 0.167 0.000 1.251 123 I HN 0.193 nan 8.210 nan 0.000 0.426 124 V N 6.207 126.185 119.914 0.107 0.000 2.370 124 V HA 0.245 4.366 4.120 0.002 0.000 0.279 124 V C -0.867 175.332 176.094 0.174 0.000 1.029 124 V CA -0.655 61.718 62.300 0.122 0.000 0.870 124 V CB 1.124 32.992 31.823 0.075 0.000 0.984 124 V HN 0.477 nan 8.190 nan 0.000 0.451 125 Y N 6.109 126.446 120.300 0.062 0.000 2.331 125 Y HA 0.732 5.284 4.550 0.004 0.000 0.338 125 Y C -0.176 175.747 175.900 0.038 0.000 0.992 125 Y CA -0.683 57.444 58.100 0.045 0.000 1.121 125 Y CB 1.514 39.999 38.460 0.042 0.000 1.184 125 Y HN 0.602 nan 8.280 nan 0.000 0.469 126 M N 5.219 124.412 119.600 -0.678 0.000 2.465 126 M HA 0.734 5.216 4.480 0.002 0.000 0.316 126 M C -0.179 175.524 176.300 -0.995 0.000 1.121 126 M CA -0.495 54.465 55.300 -0.568 0.000 0.934 126 M CB 2.461 34.821 32.600 -0.400 0.000 1.692 126 M HN 0.879 nan 8.290 nan 0.000 0.444 127 G N 0.208 108.712 108.800 -0.492 0.000 2.324 127 G HA2 0.145 4.106 3.960 0.002 0.000 0.293 127 G HA3 0.145 4.106 3.960 0.002 0.000 0.293 127 G C -0.274 174.658 174.900 0.054 0.000 1.297 127 G CA -0.526 44.377 45.100 -0.327 0.000 0.853 127 G HN 0.545 nan 8.290 nan 0.000 0.535 128 S N -0.689 115.043 115.700 0.054 0.000 2.356 128 S HA 0.217 4.689 4.470 0.002 0.000 0.223 128 S C 1.211 175.910 174.600 0.166 0.000 1.032 128 S CA 1.964 60.237 58.200 0.123 0.000 1.005 128 S CB -0.429 62.786 63.200 0.025 0.000 0.867 128 S HN 1.957 nan 8.310 nan 0.000 0.449 129 S N -0.914 114.892 115.700 0.177 0.000 2.595 129 S HA 0.495 4.966 4.470 0.002 0.000 0.270 129 S C -1.459 173.240 174.600 0.166 0.000 1.145 129 S CA -1.010 57.295 58.200 0.175 0.000 0.825 129 S CB 1.021 64.284 63.200 0.105 0.000 1.107 129 S HN 0.102 nan 8.310 nan 0.000 0.461 130 L N 2.329 123.588 121.223 0.060 0.000 2.315 130 L HA 0.508 4.850 4.340 0.002 0.000 0.283 130 L C 0.036 176.868 176.870 -0.063 0.000 1.089 130 L CA 0.296 55.066 54.840 -0.116 0.000 0.833 130 L CB 0.087 42.014 42.059 -0.219 0.000 1.170 130 L HN 0.874 nan 8.230 nan 0.000 0.442 131 D N 2.045 122.410 120.400 -0.058 0.000 2.362 131 D HA -0.020 4.621 4.640 0.002 0.000 0.242 131 D C 1.053 177.322 176.300 -0.052 0.000 1.132 131 D CA 0.063 54.042 54.000 -0.035 0.000 0.907 131 D CB 1.150 41.936 40.800 -0.023 0.000 1.195 131 D HN 0.670 nan 8.370 nan 0.000 0.429 132 E N 1.679 121.859 120.200 -0.034 0.000 2.118 132 E HA -0.219 4.133 4.350 0.002 0.000 0.195 132 E C 1.340 177.916 176.600 -0.039 0.000 0.992 132 E CA 1.688 58.068 56.400 -0.034 0.000 0.804 132 E CB 0.128 29.816 29.700 -0.021 0.000 0.741 132 E HN 0.444 nan 8.360 nan 0.000 0.458 133 K N -0.182 120.196 120.400 -0.036 0.000 2.147 133 K HA -0.097 4.225 4.320 0.002 0.000 0.205 133 K C 1.854 178.425 176.600 -0.049 0.000 1.049 133 K CA 1.216 57.481 56.287 -0.036 0.000 0.936 133 K CB -0.055 32.427 32.500 -0.030 0.000 0.722 133 K HN 0.226 nan 8.250 nan 0.000 0.446 134 I N 0.684 121.213 120.570 -0.069 0.000 2.400 134 I HA -0.126 4.046 4.170 0.002 0.000 0.248 134 I C 2.394 178.442 176.117 -0.114 0.000 1.109 134 I CA 0.987 62.228 61.300 -0.099 0.000 1.425 134 I CB -0.987 36.928 38.000 -0.142 0.000 1.094 134 I HN 0.161 nan 8.210 nan 0.000 0.425 135 R N 0.983 121.416 120.500 -0.112 0.000 2.096 135 R HA -0.193 4.149 4.340 0.002 0.000 0.240 135 R C 2.264 178.530 176.300 -0.058 0.000 1.139 135 R CA 2.461 58.508 56.100 -0.089 0.000 0.952 135 R CB -0.215 30.043 30.300 -0.070 0.000 0.854 135 R HN 0.277 nan 8.270 nan 0.000 0.436 136 T N -0.250 114.276 114.554 -0.047 0.000 2.708 136 T HA -0.170 4.181 4.350 0.002 0.000 0.266 136 T C 1.831 176.514 174.700 -0.030 0.000 1.037 136 T CA 1.612 63.692 62.100 -0.033 0.000 1.146 136 T CB -0.378 68.474 68.868 -0.027 0.000 0.865 136 T HN 0.343 nan 8.240 nan 0.000 0.435 137 S N 0.777 116.457 115.700 -0.034 0.000 2.359 137 S HA -0.067 4.405 4.470 0.002 0.000 0.224 137 S C 2.044 176.632 174.600 -0.020 0.000 1.035 137 S CA 1.057 59.241 58.200 -0.027 0.000 1.018 137 S CB -0.543 62.638 63.200 -0.032 0.000 0.876 137 S HN 0.431 nan 8.310 nan 0.000 0.448 138 L N 1.257 122.462 121.223 -0.030 0.000 2.046 138 L HA -0.105 4.237 4.340 0.002 0.000 0.208 138 L C 2.745 179.606 176.870 -0.015 0.000 1.077 138 L CA 1.805 56.633 54.840 -0.020 0.000 0.747 138 L CB -0.551 41.483 42.059 -0.040 0.000 0.896 138 L HN 0.365 nan 8.230 nan 0.000 0.432 139 K N 0.301 120.688 120.400 -0.021 0.000 2.020 139 K HA -0.240 4.081 4.320 0.002 0.000 0.212 139 K C 2.000 178.594 176.600 -0.010 0.000 1.050 139 K CA 1.998 58.276 56.287 -0.015 0.000 0.929 139 K CB -0.072 32.418 32.500 -0.017 0.000 0.714 139 K HN 0.251 nan 8.250 nan 0.000 0.443 140 N N 0.694 119.388 118.700 -0.010 0.000 2.036 140 N HA -0.182 4.559 4.740 0.002 0.000 0.195 140 N C 1.934 177.442 175.510 -0.004 0.000 1.037 140 N CA 1.998 55.043 53.050 -0.007 0.000 0.855 140 N CB -0.653 37.830 38.487 -0.008 0.000 1.033 140 N HN 0.418 nan 8.380 nan 0.000 0.423 141 S N 0.241 115.941 115.700 -0.000 0.000 2.402 141 S HA -0.035 4.437 4.470 0.002 0.000 0.229 141 S C 0.755 175.357 174.600 0.002 0.000 1.021 141 S CA 0.573 58.777 58.200 0.005 0.000 0.974 141 S CB -0.046 63.164 63.200 0.017 0.000 0.800 141 S HN 0.329 nan 8.310 nan 0.000 0.484 142 R N 0.278 120.777 120.500 -0.001 0.000 3.951 142 R HA -0.105 4.236 4.340 0.002 0.000 0.352 142 R C -0.770 175.528 176.300 -0.003 0.000 1.178 142 R CA 1.048 57.146 56.100 -0.004 0.000 0.949 142 R CB -3.147 27.150 30.300 -0.006 0.000 1.452 142 R HN 0.506 nan 8.270 nan 0.000 0.540 143 T N 3.166 117.722 114.554 0.003 0.000 2.834 143 T HA 0.252 4.604 4.350 0.002 0.000 0.298 143 T C -2.022 172.680 174.700 0.003 0.000 0.966 143 T CA -0.801 61.301 62.100 0.004 0.000 1.141 143 T CB 1.036 69.918 68.868 0.023 0.000 0.905 143 T HN -0.013 nan 8.240 nan 0.000 0.535 144 P HA 0.236 nan 4.420 nan 0.000 0.265 144 P C -0.865 176.442 177.300 0.012 0.000 1.193 144 P CA -0.187 62.911 63.100 -0.004 0.000 0.765 144 P CB 0.494 32.184 31.700 -0.018 0.000 0.823 145 V N 4.455 124.383 119.914 0.023 0.000 2.808 145 V HA 0.492 4.613 4.120 0.002 0.000 0.308 145 V C -1.213 174.913 176.094 0.054 0.000 1.099 145 V CA -0.721 61.606 62.300 0.046 0.000 0.920 145 V CB 2.568 34.417 31.823 0.042 0.000 1.014 145 V HN 0.176 nan 8.190 nan 0.000 0.425 146 V N 7.073 127.034 119.914 0.079 0.000 2.588 146 V HA 0.537 4.658 4.120 0.002 0.000 0.304 146 V C -0.223 175.955 176.094 0.140 0.000 1.042 146 V CA -0.676 61.678 62.300 0.090 0.000 0.877 146 V CB 1.717 33.586 31.823 0.077 0.000 0.996 146 V HN 0.777 nan 8.190 nan 0.000 0.425 147 L N 4.560 125.874 121.223 0.152 0.000 2.326 147 L HA 0.675 5.016 4.340 0.002 0.000 0.278 147 L C -0.620 176.366 176.870 0.192 0.000 1.092 147 L CA -0.636 54.336 54.840 0.221 0.000 0.810 147 L CB 1.482 43.669 42.059 0.214 0.000 1.153 147 L HN 0.365 nan 8.230 nan 0.000 0.439 148 V N 1.466 121.506 119.914 0.211 0.000 2.483 148 V HA 0.569 4.691 4.120 0.002 0.000 0.297 148 V C 0.688 176.952 176.094 0.283 0.000 1.027 148 V CA 0.056 62.476 62.300 0.199 0.000 0.855 148 V CB 1.181 33.090 31.823 0.144 0.000 0.995 148 V HN 1.035 nan 8.190 nan 0.000 0.424 149 G N 3.383 112.380 108.800 0.327 0.000 2.179 149 G HA2 -0.212 3.749 3.960 0.002 0.000 0.260 149 G HA3 -0.212 3.749 3.960 0.002 0.000 0.260 149 G C 0.252 175.388 174.900 0.393 0.000 0.977 149 G CA 0.513 45.884 45.100 0.451 0.000 0.641 149 G HN 1.029 nan 8.290 nan 0.000 0.533 150 T N -0.428 114.321 114.554 0.325 0.000 2.883 150 T HA 0.696 5.047 4.350 0.002 0.000 0.301 150 T C -1.026 173.813 174.700 0.232 0.000 1.158 150 T CA -0.537 61.715 62.100 0.255 0.000 1.007 150 T CB 1.390 70.412 68.868 0.257 0.000 1.186 150 T HN 0.573 nan 8.240 nan 0.000 0.499 151 I N 2.824 123.501 120.570 0.179 0.000 2.466 151 I HA 0.339 4.510 4.170 0.002 0.000 0.289 151 I C -0.720 175.458 176.117 0.100 0.000 1.026 151 I CA -0.986 60.404 61.300 0.151 0.000 1.078 151 I CB 1.963 40.063 38.000 0.166 0.000 1.249 151 I HN 0.602 nan 8.210 nan 0.000 0.429 152 D N 4.446 124.894 120.400 0.079 0.000 2.383 152 D HA 0.124 4.765 4.640 0.002 0.000 0.252 152 D C 1.317 177.643 176.300 0.043 0.000 1.166 152 D CA 0.230 54.257 54.000 0.046 0.000 0.879 152 D CB 1.769 42.587 40.800 0.030 0.000 1.164 152 D HN 0.684 nan 8.370 nan 0.000 0.462 153 G N 3.349 112.168 108.800 0.032 0.000 2.442 153 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 153 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 153 G C 1.071 175.985 174.900 0.023 0.000 1.141 153 G CA 0.384 45.501 45.100 0.029 0.000 0.763 153 G HN 0.592 nan 8.290 nan 0.000 0.554 154 D N 0.507 120.917 120.400 0.017 0.000 2.317 154 D HA 0.020 4.662 4.640 0.002 0.000 0.211 154 D C 0.868 177.179 176.300 0.018 0.000 0.966 154 D CA 0.411 54.419 54.000 0.013 0.000 0.876 154 D CB 0.037 40.841 40.800 0.006 0.000 0.927 154 D HN 0.295 nan 8.370 nan 0.000 0.519 155 K N -0.180 120.235 120.400 0.025 0.000 3.129 155 K HA -0.223 4.098 4.320 0.002 0.000 0.273 155 K C 0.522 177.136 176.600 0.024 0.000 1.123 155 K CA 0.627 56.932 56.287 0.030 0.000 0.800 155 K CB -1.280 31.239 32.500 0.031 0.000 1.238 155 K HN 0.275 nan 8.250 nan 0.000 0.492 156 E N -0.041 120.170 120.200 0.018 0.000 2.330 156 E HA 0.150 4.502 4.350 0.002 0.000 0.200 156 E C 0.370 176.980 176.600 0.016 0.000 0.922 156 E CA 0.088 56.496 56.400 0.014 0.000 0.935 156 E CB 0.410 30.115 29.700 0.007 0.000 0.917 156 E HN 0.303 nan 8.360 nan 0.000 0.491 157 I N 3.529 124.109 120.570 0.017 0.000 2.416 157 I HA 0.141 4.312 4.170 0.002 0.000 0.288 157 I C -2.267 173.871 176.117 0.035 0.000 1.051 157 I CA -2.417 58.894 61.300 0.019 0.000 1.375 157 I CB 0.533 38.537 38.000 0.008 0.000 1.407 157 I HN -0.246 nan 8.210 nan 0.000 0.516 158 P HA -0.005 nan 4.420 nan 0.000 0.265 158 P C -0.718 176.622 177.300 0.067 0.000 1.187 158 P CA 0.193 63.321 63.100 0.047 0.000 0.766 158 P CB 0.541 32.265 31.700 0.041 0.000 0.820 159 S N 0.925 116.670 115.700 0.074 0.000 2.596 159 S HA 0.720 5.192 4.470 0.002 0.000 0.270 159 S C -1.245 173.409 174.600 0.091 0.000 1.155 159 S CA -0.771 57.488 58.200 0.099 0.000 0.827 159 S CB 1.195 64.468 63.200 0.121 0.000 1.130 159 S HN 0.090 nan 8.310 nan 0.000 0.467 160 V N 2.160 122.138 119.914 0.106 0.000 2.569 160 V HA 0.663 4.785 4.120 0.002 0.000 0.301 160 V C -0.825 175.331 176.094 0.105 0.000 1.044 160 V CA -0.532 61.819 62.300 0.084 0.000 0.874 160 V CB 1.341 33.204 31.823 0.066 0.000 1.002 160 V HN 0.969 nan 8.190 nan 0.000 0.424 161 N N 2.507 121.247 118.700 0.066 0.000 2.825 161 N HA 0.594 5.335 4.740 0.002 0.000 0.253 161 N C -0.698 174.743 175.510 -0.115 0.000 1.426 161 N CA -0.625 52.439 53.050 0.023 0.000 0.851 161 N CB 2.991 41.526 38.487 0.081 0.000 1.470 161 N HN 0.724 nan 8.380 nan 0.000 0.517 162 I N -1.802 118.586 120.570 -0.304 0.000 3.276 162 I HA 0.354 4.526 4.170 0.002 0.000 0.306 162 I C 0.323 176.153 176.117 -0.477 0.000 1.060 162 I CA -0.259 60.853 61.300 -0.313 0.000 1.133 162 I CB 0.455 38.303 38.000 -0.254 0.000 1.473 162 I HN 0.259 nan 8.210 nan 0.000 0.649 163 D N 1.094 121.360 120.400 -0.223 0.000 2.453 163 D HA 0.144 4.785 4.640 0.002 0.000 0.223 163 D C 0.458 176.678 176.300 -0.134 0.000 1.183 163 D CA -0.066 53.859 54.000 -0.126 0.000 0.933 163 D CB 0.098 40.915 40.800 0.029 0.000 1.038 163 D HN 0.523 nan 8.370 nan 0.000 0.513 164 Y N 1.762 122.102 120.300 0.067 0.000 2.224 164 Y HA -0.176 4.375 4.550 0.002 0.000 0.289 164 Y C 2.364 178.331 175.900 0.112 0.000 1.146 164 Y CA 1.051 59.181 58.100 0.050 0.000 1.182 164 Y CB -0.549 37.944 38.460 0.055 0.000 0.983 164 Y HN 0.593 nan 8.280 nan 0.000 0.524 165 H N 0.385 119.558 119.070 0.171 0.000 2.293 165 H HA -0.162 4.395 4.556 0.002 0.000 0.300 165 H C 2.180 177.598 175.328 0.150 0.000 1.082 165 H CA 1.844 57.969 56.048 0.128 0.000 1.308 165 H CB -0.602 29.212 29.762 0.087 0.000 1.375 165 H HN 0.355 nan 8.280 nan 0.000 0.495 166 L N 0.986 122.431 121.223 0.370 0.000 2.046 166 L HA -0.052 4.290 4.340 0.002 0.000 0.208 166 L C 2.706 179.782 176.870 0.344 0.000 1.077 166 L CA 2.199 57.241 54.840 0.336 0.000 0.747 166 L CB -1.281 40.922 42.059 0.240 0.000 0.896 166 L HN 0.351 nan 8.230 nan 0.000 0.432 167 A N -0.594 122.302 122.820 0.126 0.000 1.902 167 A HA -0.113 4.208 4.320 0.002 0.000 0.217 167 A C 2.438 180.104 177.584 0.136 0.000 1.181 167 A CA 1.886 53.896 52.037 -0.044 0.000 0.623 167 A CB -1.162 17.582 19.000 -0.426 0.000 0.818 167 A HN 0.576 nan 8.150 nan 0.000 0.443 168 A N -1.495 121.452 122.820 0.210 0.000 1.898 168 A HA -0.066 4.255 4.320 0.002 0.000 0.216 168 A C 2.136 179.890 177.584 0.283 0.000 1.181 168 A CA 1.598 53.808 52.037 0.288 0.000 0.620 168 A CB -0.842 18.301 19.000 0.239 0.000 0.819 168 A HN 0.760 nan 8.150 nan 0.000 0.442 169 Y N 0.697 121.109 120.300 0.187 0.000 2.097 169 Y HA -0.290 4.261 4.550 0.002 0.000 0.282 169 Y C 2.487 178.474 175.900 0.146 0.000 1.152 169 Y CA 2.475 60.673 58.100 0.164 0.000 1.136 169 Y CB -0.478 38.096 38.460 0.191 0.000 0.975 169 Y HN 0.430 nan 8.280 nan 0.000 0.498 170 Q N -0.490 119.377 119.800 0.111 0.000 2.124 170 Q HA -0.167 4.175 4.340 0.002 0.000 0.202 170 Q C 2.442 178.419 176.000 -0.039 0.000 0.977 170 Q CA 1.829 57.637 55.803 0.008 0.000 0.850 170 Q CB -0.202 28.657 28.738 0.201 0.000 0.901 170 Q HN 0.414 nan 8.270 nan 0.000 0.429 171 S N 0.187 115.905 115.700 0.029 0.000 2.356 171 S HA -0.131 4.340 4.470 0.002 0.000 0.223 171 S C 2.080 176.675 174.600 -0.008 0.000 1.032 171 S CA 1.632 59.843 58.200 0.017 0.000 1.005 171 S CB -0.377 62.845 63.200 0.037 0.000 0.867 171 S HN 0.426 nan 8.310 nan 0.000 0.449 172 T N 1.911 116.479 114.554 0.023 0.000 2.746 172 T HA -0.100 4.252 4.350 0.002 0.000 0.267 172 T C 1.821 176.467 174.700 -0.089 0.000 1.039 172 T CA 1.373 63.494 62.100 0.036 0.000 1.142 172 T CB -0.208 68.751 68.868 0.152 0.000 0.866 172 T HN 0.413 nan 8.240 nan 0.000 0.444 173 K N 1.333 121.591 120.400 -0.237 0.000 2.097 173 K HA -0.116 4.205 4.320 0.002 0.000 0.206 173 K C 2.346 178.867 176.600 -0.132 0.000 1.049 173 K CA 1.335 57.465 56.287 -0.261 0.000 0.933 173 K CB -0.097 32.112 32.500 -0.485 0.000 0.717 173 K HN 0.231 nan 8.250 nan 0.000 0.442 174 K N 0.729 121.071 120.400 -0.097 0.000 2.057 174 K HA -0.134 4.187 4.320 0.002 0.000 0.207 174 K C 2.008 178.577 176.600 -0.051 0.000 1.049 174 K CA 1.378 57.633 56.287 -0.053 0.000 0.931 174 K CB -0.057 32.425 32.500 -0.029 0.000 0.714 174 K HN 0.178 nan 8.250 nan 0.000 0.440 175 L N 0.633 121.822 121.223 -0.056 0.000 2.109 175 L HA -0.097 4.245 4.340 0.002 0.000 0.207 175 L C 2.348 179.183 176.870 -0.058 0.000 1.086 175 L CA 0.692 55.494 54.840 -0.063 0.000 0.760 175 L CB -0.277 41.741 42.059 -0.068 0.000 0.910 175 L HN 0.198 nan 8.230 nan 0.000 0.437 176 I N 0.120 120.657 120.570 -0.055 0.000 2.179 176 I HA -0.302 3.870 4.170 0.002 0.000 0.242 176 I C 1.923 178.015 176.117 -0.042 0.000 1.088 176 I CA 1.293 62.563 61.300 -0.049 0.000 1.357 176 I CB -0.351 37.615 38.000 -0.056 0.000 1.051 176 I HN 0.257 nan 8.210 nan 0.000 0.409 177 D N 0.270 120.644 120.400 -0.043 0.000 2.264 177 D HA -0.102 4.539 4.640 0.002 0.000 0.208 177 D C 2.013 178.297 176.300 -0.027 0.000 0.966 177 D CA 1.347 55.329 54.000 -0.030 0.000 0.864 177 D CB -0.105 40.679 40.800 -0.027 0.000 0.933 177 D HN 0.345 nan 8.370 nan 0.000 0.499 178 S N -1.319 114.361 115.700 -0.034 0.000 2.660 178 S HA 0.396 4.867 4.470 0.002 0.000 0.227 178 S C 1.493 176.071 174.600 -0.037 0.000 0.948 178 S CA 0.273 58.453 58.200 -0.033 0.000 0.948 178 S CB 0.453 63.630 63.200 -0.038 0.000 0.779 178 S HN 0.255 nan 8.310 nan 0.000 0.487 179 G N 1.354 110.133 108.800 -0.036 0.000 2.179 179 G HA2 -0.208 3.753 3.960 0.002 0.000 0.220 179 G HA3 -0.208 3.753 3.960 0.002 0.000 0.220 179 G C -0.264 174.613 174.900 -0.039 0.000 0.990 179 G CA -0.478 44.603 45.100 -0.032 0.000 0.646 179 G HN 0.525 nan 8.290 nan 0.000 0.517 180 N N 0.661 119.330 118.700 -0.052 0.000 2.520 180 N HA 0.330 5.072 4.740 0.002 0.000 0.273 180 N C 0.773 176.259 175.510 -0.039 0.000 1.155 180 N CA 0.157 53.171 53.050 -0.059 0.000 0.967 180 N CB 1.186 39.620 38.487 -0.089 0.000 1.092 180 N HN 0.154 nan 8.380 nan 0.000 0.457 181 K N 1.352 121.735 120.400 -0.030 0.000 2.436 181 K HA 0.140 4.462 4.320 0.002 0.000 0.198 181 K C -0.066 176.531 176.600 -0.004 0.000 1.174 181 K CA 0.561 56.838 56.287 -0.017 0.000 0.951 181 K CB 0.789 33.282 32.500 -0.013 0.000 1.040 181 K HN 0.385 nan 8.250 nan 0.000 0.536 182 K N 1.683 122.083 120.400 -0.001 0.000 2.414 182 K HA 0.428 4.749 4.320 0.002 0.000 0.251 182 K C -0.669 175.952 176.600 0.034 0.000 1.037 182 K CA -0.164 56.139 56.287 0.027 0.000 0.980 182 K CB 1.083 33.602 32.500 0.033 0.000 1.280 182 K HN -0.064 nan 8.250 nan 0.000 0.451 183 I N 2.503 123.126 120.570 0.089 0.000 2.382 183 I HA 0.291 4.462 4.170 0.002 0.000 0.286 183 I C 0.068 176.340 176.117 0.258 0.000 1.002 183 I CA -0.755 60.619 61.300 0.125 0.000 1.135 183 I CB 1.816 39.908 38.000 0.152 0.000 1.288 183 I HN 0.518 nan 8.210 nan 0.000 0.448 184 A N 6.119 129.046 122.820 0.178 0.000 2.322 184 A HA 0.458 4.780 4.320 0.002 0.000 0.269 184 A C -1.310 176.304 177.584 0.049 0.000 1.094 184 A CA -0.048 52.119 52.037 0.217 0.000 0.807 184 A CB 0.379 19.527 19.000 0.246 0.000 1.047 184 A HN 0.690 nan 8.150 nan 0.000 0.487 185 Y N 1.429 121.647 120.300 -0.138 0.000 2.326 185 Y HA 0.571 5.122 4.550 0.003 0.000 0.331 185 Y C -0.589 175.254 175.900 -0.096 0.000 0.962 185 Y CA -0.489 57.419 58.100 -0.319 0.000 1.167 185 Y CB 1.335 39.259 38.460 -0.893 0.000 1.148 185 Y HN 0.541 nan 8.280 nan 0.000 0.463 186 I N 7.916 128.450 120.570 -0.061 0.000 2.339 186 I HA 0.454 4.625 4.170 0.002 0.000 0.290 186 I C -0.376 175.734 176.117 -0.012 0.000 0.994 186 I CA -0.462 60.846 61.300 0.014 0.000 1.191 186 I CB 1.086 39.021 38.000 -0.108 0.000 1.343 186 I HN 0.636 nan 8.210 nan 0.000 0.458 187 M N 3.905 123.497 119.600 -0.012 0.000 2.716 187 M HA 0.785 5.267 4.480 0.002 0.000 0.278 187 M C 0.051 176.177 176.300 -0.290 0.000 1.281 187 M CA -0.759 54.449 55.300 -0.154 0.000 0.814 187 M CB 1.456 34.015 32.600 -0.069 0.000 1.719 187 M HN 0.410 nan 8.290 nan 0.000 0.457 188 G N 0.139 108.682 108.800 -0.429 0.000 2.679 188 G HA2 0.292 4.254 3.960 0.002 0.000 0.202 188 G HA3 0.292 4.254 3.960 0.002 0.000 0.202 188 G C -0.626 174.209 174.900 -0.109 0.000 1.566 188 G CA -0.365 44.407 45.100 -0.546 0.000 1.074 188 G HN 0.809 nan 8.290 nan 0.000 0.564 189 S N -0.590 115.183 115.700 0.123 0.000 2.488 189 S HA 0.055 4.527 4.470 0.002 0.000 0.278 189 S C 1.369 175.991 174.600 0.037 0.000 1.259 189 S CA -0.674 57.592 58.200 0.109 0.000 1.061 189 S CB 0.582 63.878 63.200 0.160 0.000 0.910 189 S HN 0.506 nan 8.310 nan 0.000 0.491 190 L N 5.709 126.936 121.223 0.007 0.000 2.450 190 L HA 0.088 4.430 4.340 0.002 0.000 0.224 190 L C 2.084 178.948 176.870 -0.010 0.000 1.149 190 L CA 1.688 56.516 54.840 -0.021 0.000 0.816 190 L CB -0.607 41.438 42.059 -0.022 0.000 0.932 190 L HN 0.785 nan 8.230 nan 0.000 0.449 191 K N -0.605 119.803 120.400 0.014 0.000 2.103 191 K HA -0.058 4.263 4.320 0.002 0.000 0.204 191 K C -0.069 176.540 176.600 0.015 0.000 1.052 191 K CA 0.388 56.684 56.287 0.015 0.000 0.945 191 K CB 0.074 32.589 32.500 0.026 0.000 0.722 191 K HN 0.312 nan 8.250 nan 0.000 0.443 192 D N 0.914 121.330 120.400 0.025 0.000 2.455 192 D HA -0.072 4.569 4.640 0.002 0.000 0.241 192 D C 1.250 177.548 176.300 -0.004 0.000 1.138 192 D CA 0.012 54.028 54.000 0.026 0.000 0.877 192 D CB 1.425 42.254 40.800 0.048 0.000 1.187 192 D HN -0.198 nan 8.370 nan 0.000 0.451 193 V N 2.849 122.768 119.914 0.009 0.000 2.324 193 V HA -0.300 3.821 4.120 0.002 0.000 0.250 193 V C 2.408 178.492 176.094 -0.016 0.000 1.060 193 V CA 2.064 64.371 62.300 0.011 0.000 1.042 193 V CB -0.557 31.293 31.823 0.045 0.000 0.650 193 V HN 0.655 nan 8.190 nan 0.000 0.450 194 E N 0.540 120.692 120.200 -0.081 0.000 2.130 194 E HA -0.272 4.079 4.350 0.002 0.000 0.196 194 E C 1.715 178.169 176.600 -0.243 0.000 0.998 194 E CA 1.783 58.011 56.400 -0.288 0.000 0.806 194 E CB -0.728 28.570 29.700 -0.670 0.000 0.738 194 E HN 0.625 nan 8.360 nan 0.000 0.459 195 N N 0.899 119.496 118.700 -0.172 0.000 2.300 195 N HA -0.076 4.665 4.740 0.002 0.000 0.179 195 N C 2.117 177.538 175.510 -0.149 0.000 1.016 195 N CA 2.041 54.992 53.050 -0.166 0.000 0.876 195 N CB -0.473 37.940 38.487 -0.124 0.000 0.979 195 N HN 0.530 nan 8.380 nan 0.000 0.432 196 T N -0.592 113.906 114.554 -0.094 0.000 2.788 196 T HA -0.033 4.319 4.350 0.002 0.000 0.268 196 T C 1.585 176.237 174.700 -0.080 0.000 1.044 196 T CA 0.875 62.926 62.100 -0.081 0.000 1.139 196 T CB -0.040 68.803 68.868 -0.042 0.000 0.867 196 T HN 0.013 nan 8.240 nan 0.000 0.454 197 E N 1.425 121.605 120.200 -0.033 0.000 2.072 197 E HA -0.042 4.310 4.350 0.002 0.000 0.191 197 E C 2.558 179.135 176.600 -0.038 0.000 0.985 197 E CA 0.838 57.256 56.400 0.030 0.000 0.801 197 E CB -0.266 29.537 29.700 0.171 0.000 0.750 197 E HN 0.603 nan 8.360 nan 0.000 0.452 198 R N 0.096 120.547 120.500 -0.081 0.000 2.091 198 R HA -0.132 4.210 4.340 0.002 0.000 0.238 198 R C 2.350 178.450 176.300 -0.334 0.000 1.136 198 R CA 1.571 57.560 56.100 -0.184 0.000 0.959 198 R CB -0.317 29.806 30.300 -0.295 0.000 0.856 198 R HN 0.089 nan 8.270 nan 0.000 0.437 199 M N 0.485 119.892 119.600 -0.321 0.000 2.117 199 M HA -0.121 4.361 4.480 0.002 0.000 0.262 199 M C 1.916 178.109 176.300 -0.178 0.000 1.065 199 M CA 1.539 56.694 55.300 -0.242 0.000 1.114 199 M CB -0.041 32.442 32.600 -0.194 0.000 1.361 199 M HN -0.075 nan 8.290 nan 0.000 0.408 200 V N -0.161 119.609 119.914 -0.239 0.000 2.343 200 V HA -0.176 3.945 4.120 0.002 0.000 0.247 200 V C 2.459 178.304 176.094 -0.414 0.000 1.051 200 V CA 1.969 64.076 62.300 -0.320 0.000 1.036 200 V CB -1.917 29.698 31.823 -0.347 0.000 0.654 200 V HN 0.654 nan 8.190 nan 0.000 0.451 201 G N -1.371 107.136 108.800 -0.489 0.000 2.404 201 G HA2 -0.332 3.630 3.960 0.002 0.000 0.215 201 G HA3 -0.332 3.630 3.960 0.002 0.000 0.215 201 G C 1.545 176.515 174.900 0.117 0.000 1.174 201 G CA 1.115 46.109 45.100 -0.177 0.000 0.780 201 G HN 0.540 nan 8.290 nan 0.000 0.537 202 Y N 1.275 121.544 120.300 -0.051 0.000 2.081 202 Y HA -0.211 4.341 4.550 0.003 0.000 0.280 202 Y C 2.977 178.893 175.900 0.026 0.000 1.163 202 Y CA 2.445 60.562 58.100 0.028 0.000 1.135 202 Y CB -0.366 38.081 38.460 -0.021 0.000 0.970 202 Y HN 0.291 nan 8.280 nan 0.000 0.498 203 Q N -0.244 119.495 119.800 -0.102 0.000 2.167 203 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 203 Q C 2.287 178.216 176.000 -0.118 0.000 0.970 203 Q CA 1.499 57.168 55.803 -0.225 0.000 0.855 203 Q CB -0.198 28.355 28.738 -0.309 0.000 0.911 203 Q HN 0.651 nan 8.270 nan 0.000 0.438 204 E N 0.494 120.675 120.200 -0.032 0.000 2.051 204 E HA -0.217 4.135 4.350 0.002 0.000 0.192 204 E C 1.886 178.591 176.600 0.174 0.000 0.991 204 E CA 1.045 57.489 56.400 0.074 0.000 0.799 204 E CB -0.022 29.756 29.700 0.129 0.000 0.748 204 E HN 0.337 nan 8.360 nan 0.000 0.449 205 A N 1.057 124.005 122.820 0.214 0.000 1.902 205 A HA -0.140 4.181 4.320 0.002 0.000 0.217 205 A C 2.223 179.800 177.584 -0.012 0.000 1.181 205 A CA 1.063 53.156 52.037 0.092 0.000 0.623 205 A CB -0.614 18.316 19.000 -0.118 0.000 0.818 205 A HN 0.279 nan 8.150 nan 0.000 0.443 206 L N -1.278 119.888 121.223 -0.096 0.000 2.017 206 L HA -0.167 4.174 4.340 0.002 0.000 0.208 206 L C 2.573 179.419 176.870 -0.039 0.000 1.073 206 L CA 1.108 55.883 54.840 -0.108 0.000 0.745 206 L CB -0.602 41.341 42.059 -0.194 0.000 0.894 206 L HN 0.398 nan 8.230 nan 0.000 0.432 207 L N 0.304 121.513 121.223 -0.024 0.000 2.012 207 L HA -0.247 4.095 4.340 0.002 0.000 0.210 207 L C 2.565 179.445 176.870 0.017 0.000 1.073 207 L CA 1.807 56.646 54.840 -0.003 0.000 0.748 207 L CB -0.531 41.524 42.059 -0.007 0.000 0.891 207 L HN 0.261 nan 8.230 nan 0.000 0.431 208 E N -0.856 119.371 120.200 0.045 0.000 2.118 208 E HA -0.245 4.107 4.350 0.002 0.000 0.195 208 E C 1.805 178.427 176.600 0.037 0.000 0.992 208 E CA 1.150 57.586 56.400 0.061 0.000 0.804 208 E CB -0.122 29.656 29.700 0.130 0.000 0.741 208 E HN 0.582 nan 8.360 nan 0.000 0.458 209 A N 0.585 123.417 122.820 0.019 0.000 2.251 209 A HA -0.002 4.319 4.320 0.002 0.000 0.209 209 A C 0.837 178.421 177.584 0.000 0.000 1.187 209 A CA 0.604 52.644 52.037 0.004 0.000 0.823 209 A CB -0.162 18.831 19.000 -0.013 0.000 0.846 209 A HN 0.462 nan 8.150 nan 0.000 0.486 210 N N -0.992 117.710 118.700 0.003 0.000 2.735 210 N HA -0.154 4.587 4.740 0.002 0.000 0.248 210 N C -0.704 174.805 175.510 -0.002 0.000 1.083 210 N CA 0.716 53.767 53.050 0.002 0.000 0.703 210 N CB -1.766 36.723 38.487 0.004 0.000 1.005 210 N HN 0.547 nan 8.380 nan 0.000 0.550 211 I N 0.870 121.435 120.570 -0.009 0.000 2.315 211 I HA 0.137 4.309 4.170 0.002 0.000 0.291 211 I C 0.719 176.836 176.117 -0.001 0.000 1.006 211 I CA -0.679 60.614 61.300 -0.012 0.000 1.265 211 I CB 1.034 39.017 38.000 -0.028 0.000 1.387 211 I HN 0.091 nan 8.210 nan 0.000 0.475 212 E N 5.336 125.540 120.200 0.007 0.000 2.376 212 E HA 0.011 4.362 4.350 0.002 0.000 0.266 212 E C -0.581 176.047 176.600 0.047 0.000 1.009 212 E CA -0.167 56.251 56.400 0.030 0.000 0.902 212 E CB 0.817 30.524 29.700 0.012 0.000 0.972 212 E HN 0.321 nan 8.360 nan 0.000 0.439 213 F N 3.346 123.263 119.950 -0.056 0.000 2.538 213 F HA 0.060 4.589 4.527 0.002 0.000 0.371 213 F C -0.012 175.781 175.800 -0.011 0.000 1.087 213 F CA -0.103 57.865 58.000 -0.053 0.000 1.250 213 F CB 0.595 39.562 39.000 -0.054 0.000 1.110 213 F HN 0.231 nan 8.300 nan 0.000 0.570 214 D N 4.791 124.640 120.400 -0.919 0.000 2.473 214 D HA 0.121 4.763 4.640 0.002 0.000 0.253 214 D C 0.565 176.299 176.300 -0.943 0.000 1.233 214 D CA -0.336 53.227 54.000 -0.728 0.000 0.908 214 D CB 1.344 41.962 40.800 -0.303 0.000 1.170 214 D HN 0.673 nan 8.370 nan 0.000 0.558 215 E N 2.964 122.634 120.200 -0.885 0.000 2.267 215 E HA -0.146 4.206 4.350 0.002 0.000 0.197 215 E C 0.561 176.965 176.600 -0.328 0.000 0.998 215 E CA 1.414 57.539 56.400 -0.457 0.000 0.830 215 E CB -0.171 29.437 29.700 -0.153 0.000 0.751 215 E HN 0.578 nan 8.360 nan 0.000 0.491 216 N N -0.716 117.797 118.700 -0.311 0.000 2.550 216 N HA 0.001 4.742 4.740 0.002 0.000 0.186 216 N C 0.682 175.962 175.510 -0.382 0.000 1.110 216 N CA 0.244 53.114 53.050 -0.301 0.000 0.912 216 N CB 0.119 38.498 38.487 -0.180 0.000 0.968 216 N HN 0.205 nan 8.380 nan 0.000 0.448 217 L N 0.617 121.676 121.223 -0.273 0.000 2.667 217 L HA 0.236 4.577 4.340 0.002 0.000 0.232 217 L C -0.397 176.423 176.870 -0.083 0.000 1.138 217 L CA -0.075 54.725 54.840 -0.066 0.000 0.921 217 L CB 0.496 42.619 42.059 0.107 0.000 1.180 217 L HN -0.054 nan 8.230 nan 0.000 0.487 218 V N 0.031 119.748 119.914 -0.328 0.000 2.398 218 V HA 0.329 4.450 4.120 0.002 0.000 0.286 218 V C -0.625 175.215 176.094 -0.422 0.000 1.026 218 V CA -0.265 61.928 62.300 -0.177 0.000 0.868 218 V CB 1.521 33.324 31.823 -0.034 0.000 0.982 218 V HN 0.006 nan 8.190 nan 0.000 0.443 219 F N 3.566 123.508 119.950 -0.013 0.000 2.430 219 F HA 0.441 4.969 4.527 0.003 0.000 0.362 219 F C 0.547 176.323 175.800 -0.040 0.000 1.103 219 F CA -0.596 57.389 58.000 -0.025 0.000 1.045 219 F CB 1.203 40.182 39.000 -0.034 0.000 1.276 219 F HN 0.632 nan 8.300 nan 0.000 0.444 220 E N 1.034 121.274 120.200 0.067 0.000 2.250 220 E HA 0.673 5.025 4.350 0.002 0.000 0.265 220 E C 0.758 177.371 176.600 0.023 0.000 1.033 220 E CA -0.685 55.727 56.400 0.019 0.000 0.888 220 E CB 1.728 31.427 29.700 -0.002 0.000 1.151 220 E HN 0.730 nan 8.360 nan 0.000 0.412 221 G N 1.692 110.482 108.800 -0.018 0.000 2.149 221 G HA2 -0.211 3.750 3.960 0.002 0.000 0.235 221 G HA3 -0.211 3.750 3.960 0.002 0.000 0.235 221 G C -0.768 174.129 174.900 -0.005 0.000 1.018 221 G CA -0.061 45.065 45.100 0.043 0.000 0.728 221 G HN 0.537 nan 8.290 nan 0.000 0.508 222 N N -0.361 118.208 118.700 -0.218 0.000 2.446 222 N HA 0.583 5.325 4.740 0.002 0.000 0.265 222 N C -0.130 175.222 175.510 -0.264 0.000 0.975 222 N CA -0.378 52.590 53.050 -0.137 0.000 0.928 222 N CB 1.316 39.752 38.487 -0.085 0.000 1.160 222 N HN 0.203 nan 8.380 nan 0.000 0.495 223 Y N -0.586 119.788 120.300 0.124 0.000 2.441 223 Y HA 0.091 4.642 4.550 0.002 0.000 0.266 223 Y C 1.168 177.104 175.900 0.060 0.000 1.093 223 Y CA -0.236 57.932 58.100 0.114 0.000 1.246 223 Y CB 0.643 39.125 38.460 0.037 0.000 1.262 223 Y HN 0.388 nan 8.280 nan 0.000 0.518 224 S N -1.582 114.233 115.700 0.191 0.000 2.621 224 S HA 0.182 4.654 4.470 0.002 0.000 0.302 224 S C 0.579 175.262 174.600 0.138 0.000 1.093 224 S CA -0.647 57.647 58.200 0.155 0.000 1.017 224 S CB 1.227 64.509 63.200 0.137 0.000 1.077 224 S HN 0.269 nan 8.310 nan 0.000 0.517 225 Y N 1.567 121.889 120.300 0.037 0.000 2.102 225 Y HA -0.190 4.363 4.550 0.005 0.000 0.280 225 Y C 2.239 178.144 175.900 0.008 0.000 1.178 225 Y CA 2.518 60.630 58.100 0.020 0.000 1.146 225 Y CB -0.292 38.181 38.460 0.021 0.000 0.968 225 Y HN 0.778 nan 8.280 nan 0.000 0.504 226 E N 0.147 120.348 120.200 0.002 0.000 2.106 226 E HA -0.223 4.128 4.350 0.002 0.000 0.192 226 E C 2.143 178.680 176.600 -0.104 0.000 0.984 226 E CA 1.439 57.785 56.400 -0.091 0.000 0.806 226 E CB -0.313 29.401 29.700 0.024 0.000 0.750 226 E HN 0.708 nan 8.360 nan 0.000 0.458 227 Q N -0.180 119.593 119.800 -0.044 0.000 2.084 227 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 227 Q C 2.278 178.218 176.000 -0.100 0.000 0.978 227 Q CA 1.335 57.114 55.803 -0.041 0.000 0.844 227 Q CB -0.353 28.395 28.738 0.016 0.000 0.898 227 Q HN 0.312 nan 8.270 nan 0.000 0.426 228 G N 1.597 110.323 108.800 -0.124 0.000 2.491 228 G HA2 -0.299 3.663 3.960 0.002 0.000 0.218 228 G HA3 -0.299 3.663 3.960 0.002 0.000 0.218 228 G C 1.285 176.044 174.900 -0.235 0.000 1.180 228 G CA 0.962 45.959 45.100 -0.173 0.000 0.774 228 G HN 0.216 nan 8.290 nan 0.000 0.562 229 K N 0.561 120.774 120.400 -0.312 0.000 2.063 229 K HA -0.038 4.284 4.320 0.002 0.000 0.208 229 K C 2.889 179.365 176.600 -0.207 0.000 1.048 229 K CA 1.151 57.262 56.287 -0.294 0.000 0.928 229 K CB -0.265 32.026 32.500 -0.348 0.000 0.713 229 K HN 0.290 nan 8.250 nan 0.000 0.442 230 A N 1.033 123.753 122.820 -0.168 0.000 2.067 230 A HA -0.057 4.265 4.320 0.002 0.000 0.219 230 A C 1.974 179.475 177.584 -0.138 0.000 1.158 230 A CA 0.951 52.914 52.037 -0.124 0.000 0.661 230 A CB -0.404 18.548 19.000 -0.081 0.000 0.801 230 A HN 0.167 nan 8.150 nan 0.000 0.452 231 L N -1.046 120.067 121.223 -0.183 0.000 2.291 231 L HA -0.101 4.240 4.340 0.002 0.000 0.214 231 L C 2.964 179.657 176.870 -0.295 0.000 1.120 231 L CA 0.555 55.242 54.840 -0.255 0.000 0.799 231 L CB -0.443 41.415 42.059 -0.335 0.000 0.925 231 L HN 0.444 nan 8.230 nan 0.000 0.446 232 A N 0.396 123.055 122.820 -0.268 0.000 1.873 232 A HA -0.296 4.025 4.320 0.002 0.000 0.218 232 A C 2.201 179.628 177.584 -0.261 0.000 1.193 232 A CA 2.220 54.071 52.037 -0.310 0.000 0.629 232 A CB -0.468 18.358 19.000 -0.290 0.000 0.826 232 A HN 0.363 nan 8.150 nan 0.000 0.447 233 E N -0.621 119.470 120.200 -0.182 0.000 2.208 233 E HA -0.120 4.232 4.350 0.002 0.000 0.193 233 E C 2.161 178.705 176.600 -0.093 0.000 0.988 233 E CA 0.758 57.083 56.400 -0.125 0.000 0.828 233 E CB -0.056 29.592 29.700 -0.087 0.000 0.763 233 E HN 0.378 nan 8.360 nan 0.000 0.478 234 R N -0.135 120.302 120.500 -0.105 0.000 2.081 234 R HA -0.109 4.233 4.340 0.002 0.000 0.235 234 R C 2.182 178.467 176.300 -0.025 0.000 1.131 234 R CA 0.797 56.873 56.100 -0.040 0.000 0.960 234 R CB -0.964 29.324 30.300 -0.021 0.000 0.856 234 R HN 0.243 nan 8.270 nan 0.000 0.436 235 L N 0.572 121.690 121.223 -0.175 0.000 2.027 235 L HA -0.096 4.246 4.340 0.002 0.000 0.206 235 L C 2.457 179.344 176.870 0.029 0.000 1.074 235 L CA 1.415 56.206 54.840 -0.082 0.000 0.745 235 L CB -0.757 41.205 42.059 -0.162 0.000 0.898 235 L HN 0.064 nan 8.230 nan 0.000 0.433 236 L N -0.523 120.672 121.223 -0.046 0.000 2.046 236 L HA -0.222 4.119 4.340 0.002 0.000 0.208 236 L C 2.595 179.479 176.870 0.024 0.000 1.077 236 L CA 1.670 56.506 54.840 -0.007 0.000 0.747 236 L CB -0.787 41.231 42.059 -0.068 0.000 0.896 236 L HN 0.462 nan 8.230 nan 0.000 0.432 237 E N 0.193 120.401 120.200 0.013 0.000 2.153 237 E HA -0.218 4.134 4.350 0.002 0.000 0.194 237 E C 1.908 178.536 176.600 0.046 0.000 0.988 237 E CA 0.805 57.221 56.400 0.026 0.000 0.811 237 E CB -0.200 29.512 29.700 0.019 0.000 0.746 237 E HN 0.420 nan 8.360 nan 0.000 0.466 238 R N 0.177 120.722 120.500 0.075 0.000 2.313 238 R HA 0.056 4.397 4.340 0.002 0.000 0.199 238 R C 1.217 177.564 176.300 0.079 0.000 0.958 238 R CA 0.736 56.888 56.100 0.087 0.000 1.047 238 R CB 0.309 30.695 30.300 0.144 0.000 0.955 238 R HN 0.501 nan 8.270 nan 0.000 0.481 239 G N 0.725 109.572 108.800 0.079 0.000 2.159 239 G HA2 -0.329 3.632 3.960 0.002 0.000 0.256 239 G HA3 -0.329 3.632 3.960 0.002 0.000 0.256 239 G C 0.345 175.304 174.900 0.097 0.000 0.977 239 G CA 0.205 45.351 45.100 0.076 0.000 0.652 239 G HN 0.563 nan 8.290 nan 0.000 0.531 240 A N 0.246 123.151 122.820 0.143 0.000 2.540 240 A HA 0.590 4.911 4.320 0.002 0.000 0.239 240 A C 1.500 179.190 177.584 0.177 0.000 1.061 240 A CA 1.715 53.848 52.037 0.159 0.000 0.758 240 A CB 0.239 19.381 19.000 0.237 0.000 0.991 240 A HN 1.610 nan 8.150 nan 0.000 0.502 241 T N -1.545 112.972 114.554 -0.063 0.000 3.040 241 T HA 0.454 4.806 4.350 0.002 0.000 0.266 241 T C 0.308 174.433 174.700 -0.958 0.000 1.005 241 T CA 0.510 62.449 62.100 -0.268 0.000 0.906 241 T CB -0.659 68.128 68.868 -0.134 0.000 1.082 241 T HN 1.641 nan 8.240 nan 0.000 0.531 242 S N -0.277 114.834 115.700 -0.981 0.000 2.611 242 S HA 0.812 5.283 4.470 0.002 0.000 0.268 242 S C -1.661 172.683 174.600 -0.428 0.000 1.156 242 S CA -0.674 56.933 58.200 -0.989 0.000 0.817 242 S CB 1.330 64.248 63.200 -0.470 0.000 1.122 242 S HN 1.089 nan 8.310 nan 0.000 0.466 243 A N 0.567 123.248 122.820 -0.232 0.000 2.517 243 A HA 0.735 5.056 4.320 0.002 0.000 0.297 243 A C -1.267 176.214 177.584 -0.171 0.000 1.050 243 A CA -0.716 51.268 52.037 -0.088 0.000 0.694 243 A CB 1.546 20.575 19.000 0.049 0.000 1.277 243 A HN 1.277 nan 8.150 nan 0.000 0.400 244 V N 1.932 121.655 119.914 -0.319 0.000 2.427 244 V HA 0.582 4.703 4.120 0.002 0.000 0.286 244 V C -0.282 175.361 176.094 -0.752 0.000 1.034 244 V CA -0.427 61.561 62.300 -0.520 0.000 0.893 244 V CB 1.388 32.836 31.823 -0.625 0.000 0.982 244 V HN 0.688 nan 8.190 nan 0.000 0.452 245 V N 3.712 123.331 119.914 -0.491 0.000 2.531 245 V HA 0.290 4.411 4.120 0.002 0.000 0.301 245 V C 0.971 176.888 176.094 -0.294 0.000 1.034 245 V CA 0.154 62.232 62.300 -0.370 0.000 0.865 245 V CB 1.790 33.495 31.823 -0.196 0.000 0.995 245 V HN 0.990 nan 8.190 nan 0.000 0.424 246 S N 2.823 118.345 115.700 -0.297 0.000 2.368 246 S HA -0.025 4.446 4.470 0.002 0.000 0.224 246 S C 0.546 174.963 174.600 -0.305 0.000 1.029 246 S CA 0.736 58.753 58.200 -0.306 0.000 0.988 246 S CB -0.320 62.601 63.200 -0.465 0.000 0.838 246 S HN 0.827 nan 8.310 nan 0.000 0.462 247 H N 0.838 119.839 119.070 -0.116 0.000 2.466 247 H HA 0.400 4.958 4.556 0.003 0.000 0.338 247 H C 0.060 175.345 175.328 -0.073 0.000 1.091 247 H CA -0.812 55.159 56.048 -0.128 0.000 1.207 247 H CB 1.376 31.065 29.762 -0.122 0.000 1.466 247 H HN 0.066 nan 8.280 nan 0.000 0.493 248 D N 1.385 121.833 120.400 0.079 0.000 2.123 248 D HA -0.166 4.476 4.640 0.002 0.000 0.196 248 D C 2.159 178.517 176.300 0.095 0.000 0.992 248 D CA 2.059 56.103 54.000 0.073 0.000 0.833 248 D CB -0.305 40.546 40.800 0.085 0.000 0.954 248 D HN 0.700 nan 8.370 nan 0.000 0.455 249 T N -0.899 113.719 114.554 0.107 0.000 2.788 249 T HA -0.105 4.247 4.350 0.002 0.000 0.268 249 T C 2.240 177.047 174.700 0.178 0.000 1.044 249 T CA 1.025 63.217 62.100 0.154 0.000 1.139 249 T CB -0.723 68.228 68.868 0.138 0.000 0.867 249 T HN -0.014 nan 8.240 nan 0.000 0.454 250 V N 2.201 122.183 119.914 0.113 0.000 2.307 250 V HA -0.025 4.097 4.120 0.002 0.000 0.245 250 V C 3.268 179.363 176.094 0.002 0.000 1.045 250 V CA 1.509 63.834 62.300 0.042 0.000 1.024 250 V CB -1.465 30.368 31.823 0.016 0.000 0.651 250 V HN 0.671 nan 8.190 nan 0.000 0.449 251 A N -0.057 122.771 122.820 0.013 0.000 1.902 251 A HA -0.159 4.163 4.320 0.002 0.000 0.217 251 A C 2.386 179.989 177.584 0.032 0.000 1.181 251 A CA 2.086 54.122 52.037 -0.002 0.000 0.623 251 A CB -0.723 18.277 19.000 -0.001 0.000 0.818 251 A HN 0.334 nan 8.150 nan 0.000 0.443 252 V N -0.053 119.920 119.914 0.098 0.000 2.407 252 V HA -0.177 3.944 4.120 0.002 0.000 0.248 252 V C 2.779 178.981 176.094 0.181 0.000 1.055 252 V CA 1.889 64.289 62.300 0.166 0.000 1.049 252 V CB -1.420 30.534 31.823 0.218 0.000 0.662 252 V HN 0.622 nan 8.190 nan 0.000 0.455 253 G N -0.231 108.614 108.800 0.076 0.000 2.418 253 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 253 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 253 G C 1.580 176.330 174.900 -0.250 0.000 1.158 253 G CA 1.076 45.951 45.100 -0.374 0.000 0.771 253 G HN 0.436 nan 8.290 nan 0.000 0.545 254 L N 0.052 121.179 121.223 -0.160 0.000 2.012 254 L HA 0.020 4.362 4.340 0.002 0.000 0.210 254 L C 2.565 179.348 176.870 -0.145 0.000 1.073 254 L CA 1.518 56.255 54.840 -0.172 0.000 0.748 254 L CB -0.507 41.466 42.059 -0.143 0.000 0.891 254 L HN 0.208 nan 8.230 nan 0.000 0.431 255 L N -1.133 120.051 121.223 -0.065 0.000 2.017 255 L HA -0.188 4.154 4.340 0.002 0.000 0.208 255 L C 2.544 179.398 176.870 -0.027 0.000 1.073 255 L CA 2.099 56.923 54.840 -0.027 0.000 0.745 255 L CB -1.012 41.060 42.059 0.022 0.000 0.894 255 L HN 0.295 nan 8.230 nan 0.000 0.432 256 S N -0.190 115.510 115.700 -0.000 0.000 2.365 256 S HA -0.261 4.210 4.470 0.002 0.000 0.225 256 S C 2.059 176.631 174.600 -0.047 0.000 1.039 256 S CA 1.438 59.648 58.200 0.017 0.000 1.033 256 S CB -0.713 62.536 63.200 0.082 0.000 0.887 256 S HN 0.704 nan 8.310 nan 0.000 0.447 257 A N 1.436 124.185 122.820 -0.118 0.000 1.898 257 A HA -0.042 4.280 4.320 0.002 0.000 0.216 257 A C 2.128 179.631 177.584 -0.134 0.000 1.181 257 A CA 1.340 53.295 52.037 -0.137 0.000 0.620 257 A CB -0.487 18.402 19.000 -0.185 0.000 0.819 257 A HN 0.365 nan 8.150 nan 0.000 0.442 258 M N -0.903 118.600 119.600 -0.162 0.000 2.086 258 M HA -0.122 4.359 4.480 0.002 0.000 0.261 258 M C 2.188 178.438 176.300 -0.083 0.000 1.067 258 M CA 1.417 56.618 55.300 -0.166 0.000 1.116 258 M CB -1.189 31.282 32.600 -0.215 0.000 1.348 258 M HN 0.332 nan 8.290 nan 0.000 0.407 259 M N -0.252 119.320 119.600 -0.045 0.000 2.117 259 M HA -0.173 4.308 4.480 0.002 0.000 0.262 259 M C 1.717 178.013 176.300 -0.008 0.000 1.065 259 M CA 1.491 56.786 55.300 -0.008 0.000 1.114 259 M CB -1.648 30.966 32.600 0.024 0.000 1.361 259 M HN 0.220 nan 8.290 nan 0.000 0.408 260 D N 0.656 121.044 120.400 -0.019 0.000 2.144 260 D HA -0.136 4.506 4.640 0.002 0.000 0.199 260 D C 1.579 177.863 176.300 -0.026 0.000 0.984 260 D CA 1.250 55.240 54.000 -0.017 0.000 0.834 260 D CB 0.134 40.918 40.800 -0.026 0.000 0.955 260 D HN 0.320 nan 8.370 nan 0.000 0.465 261 K N -1.206 119.168 120.400 -0.044 0.000 2.426 261 K HA 0.227 4.549 4.320 0.002 0.000 0.193 261 K C 1.176 177.757 176.600 -0.032 0.000 1.028 261 K CA 0.525 56.785 56.287 -0.046 0.000 1.047 261 K CB 0.486 32.943 32.500 -0.073 0.000 0.821 261 K HN 0.185 nan 8.250 nan 0.000 0.513 262 G N 1.511 110.298 108.800 -0.022 0.000 2.147 262 G HA2 -0.236 3.726 3.960 0.002 0.000 0.244 262 G HA3 -0.236 3.726 3.960 0.002 0.000 0.244 262 G C 0.125 175.020 174.900 -0.008 0.000 1.005 262 G CA -0.033 45.062 45.100 -0.009 0.000 0.713 262 G HN 0.120 nan 8.290 nan 0.000 0.515 263 V N 0.651 120.552 119.914 -0.022 0.000 2.572 263 V HA 0.205 4.327 4.120 0.002 0.000 0.291 263 V C 1.082 177.186 176.094 0.015 0.000 1.039 263 V CA 0.161 62.455 62.300 -0.010 0.000 1.055 263 V CB 1.189 32.982 31.823 -0.051 0.000 0.969 263 V HN 0.354 nan 8.190 nan 0.000 0.482 264 K N 3.902 124.322 120.400 0.034 0.000 2.349 264 K HA 0.434 4.756 4.320 0.002 0.000 0.288 264 K C -0.846 175.787 176.600 0.055 0.000 1.058 264 K CA -0.211 56.098 56.287 0.036 0.000 0.953 264 K CB 1.066 33.584 32.500 0.031 0.000 0.997 264 K HN 0.459 nan 8.250 nan 0.000 0.477 265 V N 5.880 125.818 119.914 0.041 0.000 2.448 265 V HA 0.213 4.335 4.120 0.002 0.000 0.295 265 V C -1.603 174.495 176.094 0.008 0.000 1.025 265 V CA -1.282 61.044 62.300 0.044 0.000 0.859 265 V CB 1.695 33.543 31.823 0.042 0.000 0.988 265 V HN 0.757 nan 8.190 nan 0.000 0.431 266 P HA 0.192 nan 4.420 nan 0.000 0.268 266 P C 0.646 177.949 177.300 0.004 0.000 1.329 266 P CA 0.031 63.135 63.100 0.007 0.000 0.899 266 P CB 0.822 32.513 31.700 -0.014 0.000 1.378 267 E N 0.770 120.977 120.200 0.012 0.000 2.058 267 E HA -0.151 4.200 4.350 0.002 0.000 0.194 267 E C 1.152 177.761 176.600 0.014 0.000 0.997 267 E CA 1.553 57.958 56.400 0.008 0.000 0.801 267 E CB -0.281 29.426 29.700 0.012 0.000 0.746 267 E HN 0.247 nan 8.360 nan 0.000 0.450 268 D N -2.024 118.401 120.400 0.043 0.000 2.454 268 D HA 0.156 4.797 4.640 0.002 0.000 0.214 268 D C -0.631 175.744 176.300 0.125 0.000 1.088 268 D CA 0.130 54.169 54.000 0.064 0.000 0.855 268 D CB 0.646 41.489 40.800 0.072 0.000 1.025 268 D HN 0.008 nan 8.370 nan 0.000 0.502 269 F N 1.157 121.093 119.950 -0.024 0.000 2.588 269 F HA 0.285 4.813 4.527 0.002 0.000 0.314 269 F C -1.079 174.700 175.800 -0.034 0.000 1.134 269 F CA -0.683 57.298 58.000 -0.031 0.000 0.961 269 F CB 1.933 40.910 39.000 -0.039 0.000 1.239 269 F HN -0.393 nan 8.300 nan 0.000 0.448 270 E N 6.072 126.063 120.200 -0.347 0.000 2.212 270 E HA 0.661 5.012 4.350 0.002 0.000 0.268 270 E C -1.247 175.267 176.600 -0.143 0.000 0.902 270 E CA -0.864 55.434 56.400 -0.169 0.000 0.779 270 E CB 3.103 32.694 29.700 -0.182 0.000 1.172 270 E HN 0.458 nan 8.360 nan 0.000 0.409 271 I N 2.987 123.551 120.570 -0.010 0.000 2.533 271 I HA 0.421 4.593 4.170 0.002 0.000 0.290 271 I C -0.757 175.345 176.117 -0.026 0.000 1.056 271 I CA -0.680 60.628 61.300 0.013 0.000 1.057 271 I CB 1.752 39.801 38.000 0.083 0.000 1.240 271 I HN 0.338 nan 8.210 nan 0.000 0.423 272 I N 4.137 124.673 120.570 -0.058 0.000 2.418 272 I HA 0.320 4.491 4.170 0.002 0.000 0.287 272 I C 0.177 176.249 176.117 -0.074 0.000 1.008 272 I CA -0.248 61.019 61.300 -0.054 0.000 1.104 272 I CB 2.021 39.986 38.000 -0.059 0.000 1.264 272 I HN 0.526 nan 8.210 nan 0.000 0.438 273 S N 3.236 118.912 115.700 -0.040 0.000 2.686 273 S HA 0.541 5.012 4.470 0.002 0.000 0.270 273 S C 1.045 175.623 174.600 -0.037 0.000 1.194 273 S CA 0.115 58.291 58.200 -0.039 0.000 0.990 273 S CB 1.423 64.624 63.200 0.002 0.000 1.029 273 S HN 0.809 nan 8.310 nan 0.000 0.560 274 G N -0.719 108.069 108.800 -0.021 0.000 2.850 274 G HA2 0.470 4.432 3.960 0.002 0.000 0.211 274 G HA3 0.470 4.432 3.960 0.002 0.000 0.211 274 G C 0.628 175.559 174.900 0.051 0.000 1.124 274 G CA 0.570 45.670 45.100 -0.001 0.000 0.769 274 G HN 0.844 nan 8.290 nan 0.000 0.535 275 A N -0.236 122.629 122.820 0.074 0.000 2.150 275 A HA 0.385 4.707 4.320 0.002 0.000 0.191 275 A C 0.935 178.567 177.584 0.080 0.000 1.591 275 A CA 0.853 52.972 52.037 0.136 0.000 1.142 275 A CB 0.010 19.212 19.000 0.337 0.000 1.326 275 A HN 0.337 nan 8.150 nan 0.000 0.470 276 N N 0.542 119.280 118.700 0.064 0.000 2.740 276 N HA -0.154 4.587 4.740 0.002 0.000 0.248 276 N C 0.168 175.731 175.510 0.087 0.000 1.062 276 N CA 0.811 53.898 53.050 0.062 0.000 0.704 276 N CB -1.699 36.792 38.487 0.007 0.000 0.968 276 N HN 0.806 nan 8.380 nan 0.000 0.547 277 S N -1.407 114.362 115.700 0.116 0.000 2.596 277 S HA 0.381 4.852 4.470 0.002 0.000 0.260 277 S C -1.046 173.618 174.600 0.106 0.000 1.336 277 S CA -0.582 57.688 58.200 0.116 0.000 0.993 277 S CB 1.031 64.331 63.200 0.167 0.000 0.923 277 S HN 0.031 nan 8.310 nan 0.000 0.567 278 P HA -0.166 nan 4.420 nan 0.000 0.217 278 P C 1.605 179.016 177.300 0.184 0.000 1.151 278 P CA 1.510 64.686 63.100 0.126 0.000 0.849 278 P CB -0.405 31.376 31.700 0.135 0.000 0.787 279 I N -2.523 118.163 120.570 0.194 0.000 2.423 279 I HA -0.225 3.946 4.170 0.002 0.000 0.254 279 I C 1.936 178.187 176.117 0.222 0.000 1.151 279 I CA 2.242 63.694 61.300 0.252 0.000 1.421 279 I CB -1.841 36.247 38.000 0.147 0.000 1.079 279 I HN -0.010 nan 8.210 nan 0.000 0.431 280 T N -1.243 113.388 114.554 0.128 0.000 2.962 280 T HA -0.221 4.130 4.350 0.002 0.000 0.270 280 T C 1.884 176.599 174.700 0.025 0.000 1.088 280 T CA 1.384 63.537 62.100 0.088 0.000 1.127 280 T CB -0.506 68.410 68.868 0.081 0.000 0.883 280 T HN 0.665 nan 8.240 nan 0.000 0.493 281 Q N -0.047 119.706 119.800 -0.078 0.000 2.234 281 Q HA -0.151 4.191 4.340 0.002 0.000 0.206 281 Q C 0.859 176.638 176.000 -0.369 0.000 0.980 281 Q CA 1.479 57.100 55.803 -0.303 0.000 0.869 281 Q CB -0.313 28.078 28.738 -0.577 0.000 0.912 281 Q HN 0.794 nan 8.270 nan 0.000 0.436 282 Y N 0.316 120.650 120.300 0.057 0.000 2.493 282 Y HA 0.162 4.712 4.550 0.001 0.000 0.275 282 Y C 0.459 176.405 175.900 0.077 0.000 1.183 282 Y CA 0.203 58.337 58.100 0.057 0.000 1.258 282 Y CB 0.291 38.770 38.460 0.032 0.000 1.108 282 Y HN 0.044 nan 8.280 nan 0.000 0.521 283 T N -2.299 112.355 114.554 0.166 0.000 2.913 283 T HA 0.368 4.720 4.350 0.002 0.000 0.287 283 T C -1.104 173.708 174.700 0.188 0.000 1.008 283 T CA -0.413 61.780 62.100 0.155 0.000 1.067 283 T CB 1.468 70.397 68.868 0.103 0.000 0.996 283 T HN 0.192 nan 8.240 nan 0.000 0.513 284 Y N 2.478 122.815 120.300 0.063 0.000 2.361 284 Y HA 0.459 5.011 4.550 0.002 0.000 0.328 284 Y C -2.440 173.486 175.900 0.044 0.000 1.044 284 Y CA -2.133 55.995 58.100 0.046 0.000 1.085 284 Y CB 1.469 39.954 38.460 0.042 0.000 1.194 284 Y HN 0.681 nan 8.280 nan 0.000 0.438 285 P HA 0.090 nan 4.420 nan 0.000 0.270 285 P C -0.512 176.608 177.300 -0.299 0.000 1.227 285 P CA -0.158 62.550 63.100 -0.654 0.000 0.788 285 P CB 0.361 31.839 31.700 -0.370 0.000 0.926 286 T N -0.829 113.558 114.554 -0.278 0.000 2.930 286 T HA 0.241 4.593 4.350 0.002 0.000 0.306 286 T C 0.012 174.681 174.700 -0.052 0.000 1.045 286 T CA -0.686 61.356 62.100 -0.098 0.000 1.134 286 T CB 0.240 69.068 68.868 -0.066 0.000 0.961 286 T HN 0.262 nan 8.240 nan 0.000 0.545 287 L N 3.559 124.780 121.223 -0.003 0.000 2.265 287 L HA 0.396 4.738 4.340 0.002 0.000 0.289 287 L C 0.333 177.225 176.870 0.037 0.000 1.033 287 L CA 0.003 54.853 54.840 0.016 0.000 0.814 287 L CB 0.920 43.000 42.059 0.035 0.000 1.203 287 L HN 0.896 nan 8.230 nan 0.000 0.423 288 T N 3.374 117.945 114.554 0.029 0.000 2.928 288 T HA 0.349 4.701 4.350 0.002 0.000 0.305 288 T C -0.069 174.654 174.700 0.039 0.000 1.035 288 T CA 0.216 62.343 62.100 0.046 0.000 1.145 288 T CB 0.409 69.292 68.868 0.025 0.000 0.963 288 T HN 0.683 nan 8.240 nan 0.000 0.545 289 S N 1.752 117.482 115.700 0.051 0.000 2.537 289 S HA 0.428 4.899 4.470 0.002 0.000 0.271 289 S C -0.631 173.948 174.600 -0.035 0.000 1.148 289 S CA -0.814 57.393 58.200 0.012 0.000 0.868 289 S CB 1.116 64.330 63.200 0.024 0.000 1.115 289 S HN 0.458 nan 8.310 nan 0.000 0.461 290 V N 4.015 123.903 119.914 -0.042 0.000 2.599 290 V HA 0.150 4.272 4.120 0.002 0.000 0.300 290 V C 0.543 176.551 176.094 -0.143 0.000 1.034 290 V CA 0.023 62.282 62.300 -0.068 0.000 1.115 290 V CB 0.409 32.200 31.823 -0.053 0.000 0.934 290 V HN 0.811 nan 8.190 nan 0.000 0.485 291 N N 4.519 123.046 118.700 -0.290 0.000 2.462 291 N HA 0.218 4.960 4.740 0.002 0.000 0.242 291 N C -0.368 175.066 175.510 -0.127 0.000 1.010 291 N CA -0.255 52.579 53.050 -0.360 0.000 0.939 291 N CB 0.655 38.576 38.487 -0.943 0.000 1.127 291 N HN 0.714 nan 8.380 nan 0.000 0.509 292 Q N 3.342 123.122 119.800 -0.034 0.000 2.261 292 Q HA 0.273 4.615 4.340 0.002 0.000 0.252 292 Q C -2.025 173.979 176.000 0.006 0.000 0.915 292 Q CA -1.863 53.952 55.803 0.019 0.000 0.915 292 Q CB 1.351 30.138 28.738 0.082 0.000 1.204 292 Q HN 0.535 nan 8.270 nan 0.000 0.421 293 P HA 0.031 nan 4.420 nan 0.000 0.244 293 P C 0.190 177.510 177.300 0.034 0.000 1.769 293 P CA 0.207 63.331 63.100 0.040 0.000 1.102 293 P CB 0.005 31.736 31.700 0.051 0.000 1.937 294 L N 0.951 122.177 121.223 0.005 0.000 2.012 294 L HA -0.219 4.123 4.340 0.002 0.000 0.210 294 L C 2.422 179.292 176.870 0.001 0.000 1.073 294 L CA 1.720 56.520 54.840 -0.066 0.000 0.748 294 L CB -1.081 40.893 42.059 -0.143 0.000 0.891 294 L HN 0.164 nan 8.230 nan 0.000 0.431 295 Y N 1.278 121.552 120.300 -0.043 0.000 2.128 295 Y HA -0.332 4.219 4.550 0.001 0.000 0.284 295 Y C 2.373 178.268 175.900 -0.009 0.000 1.154 295 Y CA 1.990 60.078 58.100 -0.020 0.000 1.149 295 Y CB -0.172 38.284 38.460 -0.007 0.000 0.976 295 Y HN 0.251 nan 8.280 nan 0.000 0.505 296 D N 0.183 120.683 120.400 0.167 0.000 2.144 296 D HA -0.187 4.454 4.640 0.002 0.000 0.199 296 D C 2.326 178.622 176.300 -0.007 0.000 0.984 296 D CA 1.440 55.489 54.000 0.082 0.000 0.834 296 D CB -0.479 40.388 40.800 0.112 0.000 0.955 296 D HN 0.417 nan 8.370 nan 0.000 0.465 297 L N 0.659 121.876 121.223 -0.010 0.000 2.043 297 L HA -0.150 4.191 4.340 0.002 0.000 0.212 297 L C 2.578 179.427 176.870 -0.035 0.000 1.075 297 L CA 1.620 56.453 54.840 -0.011 0.000 0.752 297 L CB -0.723 41.329 42.059 -0.012 0.000 0.891 297 L HN 0.107 nan 8.230 nan 0.000 0.432 298 G N -0.908 107.835 108.800 -0.094 0.000 2.402 298 G HA2 -0.180 3.782 3.960 0.002 0.000 0.216 298 G HA3 -0.180 3.782 3.960 0.002 0.000 0.216 298 G C 1.756 176.571 174.900 -0.142 0.000 1.162 298 G CA 0.722 45.751 45.100 -0.119 0.000 0.777 298 G HN 0.467 nan 8.290 nan 0.000 0.539 299 A N 0.181 122.864 122.820 -0.228 0.000 1.873 299 A HA 0.095 4.416 4.320 0.002 0.000 0.215 299 A C 2.602 180.156 177.584 -0.049 0.000 1.186 299 A CA 1.781 53.712 52.037 -0.176 0.000 0.616 299 A CB -0.694 18.183 19.000 -0.204 0.000 0.823 299 A HN 0.238 nan 8.150 nan 0.000 0.442 300 V N -0.015 119.884 119.914 -0.024 0.000 2.295 300 V HA -0.274 3.848 4.120 0.002 0.000 0.246 300 V C 3.074 179.182 176.094 0.023 0.000 1.049 300 V CA 2.003 64.311 62.300 0.012 0.000 1.024 300 V CB -1.271 30.564 31.823 0.020 0.000 0.648 300 V HN 0.622 nan 8.190 nan 0.000 0.447 301 A N -0.679 122.152 122.820 0.019 0.000 1.908 301 A HA -0.292 4.029 4.320 0.002 0.000 0.218 301 A C 2.153 179.763 177.584 0.042 0.000 1.181 301 A CA 2.545 54.603 52.037 0.036 0.000 0.627 301 A CB -0.544 18.482 19.000 0.042 0.000 0.818 301 A HN 0.474 nan 8.150 nan 0.000 0.445 302 M N -0.390 119.230 119.600 0.033 0.000 2.254 302 M HA 0.005 4.486 4.480 0.002 0.000 0.265 302 M C 1.979 178.336 176.300 0.095 0.000 1.066 302 M CA 1.277 56.615 55.300 0.063 0.000 1.123 302 M CB -0.453 32.176 32.600 0.049 0.000 1.388 302 M HN 0.391 nan 8.290 nan 0.000 0.425 303 R N -0.718 119.829 120.500 0.078 0.000 2.081 303 R HA -0.141 4.201 4.340 0.002 0.000 0.235 303 R C 2.041 178.384 176.300 0.073 0.000 1.131 303 R CA 1.505 57.662 56.100 0.095 0.000 0.960 303 R CB -0.932 29.414 30.300 0.075 0.000 0.856 303 R HN 0.323 nan 8.270 nan 0.000 0.436 304 L N 1.068 122.324 121.223 0.055 0.000 1.994 304 L HA -0.146 4.196 4.340 0.002 0.000 0.208 304 L C 2.053 178.948 176.870 0.041 0.000 1.071 304 L CA 1.535 56.402 54.840 0.044 0.000 0.745 304 L CB -0.771 41.312 42.059 0.041 0.000 0.892 304 L HN 0.119 nan 8.230 nan 0.000 0.431 305 L N -0.762 120.490 121.223 0.049 0.000 2.079 305 L HA -0.210 4.131 4.340 0.002 0.000 0.210 305 L C 2.348 179.237 176.870 0.032 0.000 1.081 305 L CA 2.414 57.278 54.840 0.039 0.000 0.752 305 L CB -1.181 40.906 42.059 0.047 0.000 0.896 305 L HN 0.367 nan 8.230 nan 0.000 0.433 306 T N -0.360 114.235 114.554 0.068 0.000 2.684 306 T HA -0.234 4.117 4.350 0.002 0.000 0.267 306 T C 1.860 176.557 174.700 -0.005 0.000 1.036 306 T CA 1.961 64.098 62.100 0.061 0.000 1.148 306 T CB -0.157 68.765 68.868 0.089 0.000 0.863 306 T HN 0.388 nan 8.240 nan 0.000 0.436 307 K N 0.750 121.153 120.400 0.005 0.000 2.009 307 K HA -0.001 4.320 4.320 0.002 0.000 0.210 307 K C 2.312 178.905 176.600 -0.013 0.000 1.049 307 K CA 1.154 57.437 56.287 -0.006 0.000 0.929 307 K CB -0.478 32.026 32.500 0.007 0.000 0.714 307 K HN 0.270 nan 8.250 nan 0.000 0.440 308 L N 0.568 121.787 121.223 -0.006 0.000 2.042 308 L HA -0.207 4.134 4.340 0.002 0.000 0.210 308 L C 2.563 179.415 176.870 -0.030 0.000 1.076 308 L CA 1.331 56.163 54.840 -0.013 0.000 0.749 308 L CB -0.426 41.631 42.059 -0.004 0.000 0.893 308 L HN 0.265 nan 8.230 nan 0.000 0.432 309 M N -0.869 118.703 119.600 -0.047 0.000 2.319 309 M HA -0.147 4.335 4.480 0.002 0.000 0.265 309 M C 1.942 178.196 176.300 -0.077 0.000 1.068 309 M CA 1.394 56.647 55.300 -0.080 0.000 1.118 309 M CB -0.127 32.389 32.600 -0.138 0.000 1.395 309 M HN 0.233 nan 8.290 nan 0.000 0.435 310 L N 0.130 121.316 121.223 -0.062 0.000 2.599 310 L HA -0.007 4.334 4.340 0.002 0.000 0.230 310 L C 0.467 177.315 176.870 -0.036 0.000 1.141 310 L CA 0.291 55.100 54.840 -0.052 0.000 0.877 310 L CB -0.273 41.754 42.059 -0.053 0.000 1.009 310 L HN 0.298 nan 8.230 nan 0.000 0.447 311 K N 0.114 120.495 120.400 -0.031 0.000 3.129 311 K HA -0.191 4.130 4.320 0.002 0.000 0.273 311 K C -0.190 176.401 176.600 -0.016 0.000 1.123 311 K CA 0.525 56.799 56.287 -0.022 0.000 0.800 311 K CB -1.590 30.897 32.500 -0.022 0.000 1.238 311 K HN 0.446 nan 8.250 nan 0.000 0.492 312 E N 1.150 121.341 120.200 -0.015 0.000 2.313 312 E HA 0.103 4.454 4.350 0.002 0.000 0.272 312 E C -0.364 176.234 176.600 -0.004 0.000 1.038 312 E CA -0.769 55.626 56.400 -0.009 0.000 0.863 312 E CB 0.686 30.381 29.700 -0.009 0.000 1.060 312 E HN 0.040 nan 8.360 nan 0.000 0.402 313 D N 1.131 121.530 120.400 -0.001 0.000 2.389 313 D HA 0.115 4.756 4.640 0.002 0.000 0.247 313 D C -0.846 175.457 176.300 0.005 0.000 1.128 313 D CA 0.019 54.020 54.000 0.002 0.000 0.884 313 D CB 0.876 41.678 40.800 0.002 0.000 1.194 313 D HN -0.042 nan 8.370 nan 0.000 0.441 314 V N 4.114 124.032 119.914 0.007 0.000 2.326 314 V HA 0.051 4.173 4.120 0.002 0.000 0.281 314 V C 1.294 177.394 176.094 0.011 0.000 1.015 314 V CA -0.717 61.590 62.300 0.010 0.000 0.823 314 V CB 1.079 32.909 31.823 0.013 0.000 1.009 314 V HN 0.556 nan 8.190 nan 0.000 0.436 315 E N 4.101 124.307 120.200 0.011 0.000 2.090 315 E HA -0.310 4.042 4.350 0.002 0.000 0.242 315 E C 0.757 177.365 176.600 0.012 0.000 0.988 315 E CA 1.460 57.866 56.400 0.011 0.000 0.921 315 E CB -0.095 29.612 29.700 0.011 0.000 0.848 315 E HN 0.733 nan 8.360 nan 0.000 0.553 316 Q N 1.963 121.772 119.800 0.015 0.000 2.307 316 Q HA 0.182 4.524 4.340 0.002 0.000 0.262 316 Q C -0.327 175.685 176.000 0.021 0.000 0.961 316 Q CA -0.131 55.682 55.803 0.017 0.000 0.882 316 Q CB 0.817 29.565 28.738 0.016 0.000 1.264 316 Q HN 0.385 nan 8.270 nan 0.000 0.446 317 N N 2.273 120.986 118.700 0.023 0.000 2.184 317 N HA 0.007 4.748 4.740 0.002 0.000 0.206 317 N C -0.704 174.828 175.510 0.036 0.000 1.151 317 N CA -0.082 52.985 53.050 0.028 0.000 0.878 317 N CB 0.728 39.230 38.487 0.026 0.000 1.014 317 N HN 0.381 nan 8.380 nan 0.000 0.512 318 Q N 1.287 121.108 119.800 0.035 0.000 2.636 318 Q HA 0.317 4.659 4.340 0.002 0.000 0.233 318 Q C -0.666 175.356 176.000 0.037 0.000 1.143 318 Q CA -0.046 55.782 55.803 0.042 0.000 0.969 318 Q CB 1.156 29.919 28.738 0.041 0.000 1.185 318 Q HN 0.396 nan 8.270 nan 0.000 0.546 319 L N 1.285 122.532 121.223 0.040 0.000 2.326 319 L HA 0.514 4.855 4.340 0.002 0.000 0.278 319 L C -0.009 176.878 176.870 0.027 0.000 1.092 319 L CA -0.878 53.981 54.840 0.032 0.000 0.810 319 L CB 1.191 43.270 42.059 0.033 0.000 1.153 319 L HN 0.066 nan 8.230 nan 0.000 0.439 320 V N 4.764 124.687 119.914 0.015 0.000 2.483 320 V HA 0.416 4.538 4.120 0.002 0.000 0.297 320 V C 0.036 176.132 176.094 0.003 0.000 1.027 320 V CA -0.454 61.846 62.300 0.000 0.000 0.855 320 V CB 1.884 33.704 31.823 -0.004 0.000 0.995 320 V HN 0.522 nan 8.190 nan 0.000 0.424 321 L N 2.969 124.193 121.223 0.002 0.000 2.334 321 L HA 0.585 4.926 4.340 0.002 0.000 0.275 321 L C -0.040 176.844 176.870 0.024 0.000 1.036 321 L CA -0.871 53.977 54.840 0.013 0.000 0.807 321 L CB 1.452 43.523 42.059 0.019 0.000 1.231 321 L HN 0.513 nan 8.230 nan 0.000 0.438 322 D N 0.689 121.096 120.400 0.013 0.000 2.400 322 D HA 0.157 4.798 4.640 0.002 0.000 0.238 322 D C -0.087 176.229 176.300 0.027 0.000 1.157 322 D CA 0.351 54.343 54.000 -0.013 0.000 0.889 322 D CB 0.535 41.308 40.800 -0.044 0.000 1.199 322 D HN 0.487 nan 8.370 nan 0.000 0.436 323 H N -1.637 117.414 119.070 -0.033 0.000 2.908 323 H HA 0.657 5.214 4.556 0.002 0.000 0.350 323 H C -0.581 174.718 175.328 -0.048 0.000 1.217 323 H CA -0.815 55.201 56.048 -0.054 0.000 1.168 323 H CB 1.991 31.718 29.762 -0.058 0.000 1.891 323 H HN 0.496 nan 8.280 nan 0.000 0.566 324 E N 0.843 121.033 120.200 -0.017 0.000 2.456 324 E HA 0.537 4.889 4.350 0.002 0.000 0.276 324 E C -1.128 175.456 176.600 -0.026 0.000 0.981 324 E CA -1.097 55.277 56.400 -0.043 0.000 0.814 324 E CB 2.519 32.213 29.700 -0.010 0.000 1.382 324 E HN 0.477 nan 8.360 nan 0.000 0.459 325 I N 1.290 121.879 120.570 0.031 0.000 2.389 325 I HA 0.289 4.461 4.170 0.002 0.000 0.288 325 I C -1.039 175.195 176.117 0.195 0.000 0.999 325 I CA -0.921 60.400 61.300 0.035 0.000 1.129 325 I CB 0.875 38.924 38.000 0.082 0.000 1.288 325 I HN 0.342 nan 8.210 nan 0.000 0.444 326 F N 3.936 123.910 119.950 0.040 0.000 2.404 326 F HA 0.296 4.824 4.527 0.001 0.000 0.358 326 F C 0.754 176.560 175.800 0.011 0.000 1.120 326 F CA -0.988 57.025 58.000 0.021 0.000 1.144 326 F CB 0.971 39.981 39.000 0.017 0.000 1.133 326 F HN 0.287 nan 8.300 nan 0.000 0.495 327 S N 5.527 121.336 115.700 0.182 0.000 2.489 327 S HA 0.619 5.091 4.470 0.002 0.000 0.277 327 S C 0.518 175.150 174.600 0.054 0.000 1.230 327 S CA -0.704 57.549 58.200 0.088 0.000 1.053 327 S CB 1.129 64.362 63.200 0.054 0.000 0.955 327 S HN 0.439 nan 8.310 nan 0.000 0.488 328 R N 1.759 122.280 120.500 0.036 0.000 3.474 328 R HA 0.477 4.819 4.340 0.002 0.000 0.224 328 R C 0.685 176.975 176.300 -0.017 0.000 1.554 328 R CA -0.876 55.228 56.100 0.006 0.000 0.952 328 R CB -0.023 30.285 30.300 0.013 0.000 1.691 328 R HN 0.319 nan 8.270 nan 0.000 0.512 329 R N 1.013 121.485 120.500 -0.046 0.000 2.297 329 R HA 0.067 4.408 4.340 0.002 0.000 0.197 329 R C 1.417 177.683 176.300 -0.056 0.000 0.943 329 R CA 0.685 56.745 56.100 -0.066 0.000 1.038 329 R CB -0.044 30.182 30.300 -0.124 0.000 0.957 329 R HN 0.605 nan 8.270 nan 0.000 0.484 330 S N -0.666 115.012 115.700 -0.037 0.000 2.593 330 S HA 0.008 4.480 4.470 0.002 0.000 0.217 330 S C 0.810 175.402 174.600 -0.014 0.000 0.966 330 S CA -0.217 57.973 58.200 -0.017 0.000 0.914 330 S CB -0.023 63.176 63.200 -0.002 0.000 0.776 330 S HN 0.198 nan 8.310 nan 0.000 0.523 331 T N -1.085 113.458 114.554 -0.019 0.000 2.924 331 T HA 0.571 4.923 4.350 0.002 0.000 0.291 331 T C -0.512 174.174 174.700 -0.023 0.000 1.045 331 T CA -1.058 61.026 62.100 -0.027 0.000 1.015 331 T CB 1.705 70.559 68.868 -0.023 0.000 1.103 331 T HN 0.087 nan 8.240 nan 0.000 0.496 332 K N 0.000 120.383 120.400 -0.028 0.000 2.780 332 K HA 0.000 4.321 4.320 0.002 0.000 0.191 332 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 332 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543