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 2b0r_1_A DATA FIRST_RESID 35 DATA SEQUENCE RQVVTNGSPK VELQKDTYLV ENHVNCADPI TLSEGSIKNK VSVRCSQNSR DATA SEQUENCE IIVEQKVNSI FIENCVGCIF LVNGVISSIE IVNCDDIKLQ MTGIVPTISL DATA SEQUENCE DKSNKVNIYT SKEGKNVEVY SSKSSEMNLL FPGEEEGDWK ELAIPEQFVT DATA SEQUENCE KYNESKGKLE SMVS 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 35 R HA 0.000 nan 4.340 nan 0.000 0.208 35 R C 0.000 176.301 176.300 0.002 0.000 0.893 35 R CA 0.000 56.101 56.100 0.002 0.000 0.921 35 R CB 0.000 30.302 30.300 0.003 0.000 0.687 36 Q N 3.055 122.856 119.800 0.002 0.000 2.303 36 Q HA 0.266 4.607 4.340 0.000 0.000 0.257 36 Q C -0.164 175.838 176.000 0.003 0.000 0.941 36 Q CA -0.575 55.229 55.803 0.002 0.000 0.931 36 Q CB 2.133 30.872 28.738 0.000 0.000 1.215 36 Q HN 0.412 nan 8.270 nan 0.000 0.437 37 V N 2.972 122.889 119.914 0.005 0.000 2.572 37 V HA 0.024 4.144 4.120 0.000 0.000 0.291 37 V C 0.248 176.345 176.094 0.005 0.000 1.039 37 V CA -0.210 62.094 62.300 0.007 0.000 1.055 37 V CB 1.327 33.157 31.823 0.012 0.000 0.969 37 V HN 0.511 nan 8.190 nan 0.000 0.482 38 V N 6.972 126.890 119.914 0.006 0.000 2.381 38 V HA 0.106 4.226 4.120 0.000 0.000 0.257 38 V C 0.980 177.077 176.094 0.004 0.000 1.057 38 V CA -0.091 62.212 62.300 0.005 0.000 1.013 38 V CB 0.429 32.256 31.823 0.007 0.000 1.069 38 V HN 1.122 nan 8.190 nan 0.000 0.484 39 T N 2.190 116.744 114.554 -0.001 0.000 2.667 39 T HA 0.162 4.512 4.350 0.000 0.000 0.305 39 T C 0.647 175.344 174.700 -0.005 0.000 1.022 39 T CA -0.213 61.884 62.100 -0.006 0.000 0.995 39 T CB 0.716 69.574 68.868 -0.017 0.000 1.026 39 T HN 0.513 nan 8.240 nan 0.000 0.527 40 N N -1.436 117.258 118.700 -0.010 0.000 2.036 40 N HA 0.420 5.160 4.740 0.000 0.000 0.228 40 N C 0.164 175.668 175.510 -0.011 0.000 1.368 40 N CA 0.461 53.508 53.050 -0.005 0.000 0.846 40 N CB 1.530 40.020 38.487 0.006 0.000 1.145 40 N HN 1.089 nan 8.380 nan 0.000 0.502 41 G N -0.990 107.796 108.800 -0.023 0.000 2.367 41 G HA2 0.422 4.382 3.960 0.000 0.000 0.272 41 G HA3 0.422 4.382 3.960 0.000 0.000 0.272 41 G C -1.198 173.674 174.900 -0.047 0.000 1.271 41 G CA -0.219 44.865 45.100 -0.027 0.000 0.893 41 G HN 0.187 nan 8.290 nan 0.000 0.485 42 S N 1.035 116.707 115.700 -0.046 0.000 2.549 42 S HA 0.642 5.113 4.470 0.000 0.000 0.283 42 S C -1.908 172.617 174.600 -0.125 0.000 1.320 42 S CA -0.756 57.405 58.200 -0.064 0.000 1.058 42 S CB -0.341 62.837 63.200 -0.037 0.000 0.882 42 S HN 0.425 nan 8.310 nan 0.000 0.498 43 P HA -0.024 nan 4.420 nan 0.000 0.255 43 P C -0.663 176.509 177.300 -0.213 0.000 1.141 43 P CA 0.823 63.674 63.100 -0.414 0.000 0.767 43 P CB 0.036 31.586 31.700 -0.251 0.000 0.726 44 K N 2.445 122.731 120.400 -0.190 0.000 2.443 44 K HA 0.540 4.860 4.320 0.000 0.000 0.252 44 K C -1.563 175.177 176.600 0.234 0.000 0.933 44 K CA -0.808 55.508 56.287 0.049 0.000 0.792 44 K CB 1.650 34.167 32.500 0.029 0.000 1.185 44 K HN 0.029 nan 8.250 nan 0.000 0.425 45 V N 2.997 123.024 119.914 0.189 0.000 2.439 45 V HA 0.283 4.403 4.120 0.000 0.000 0.277 45 V C -1.086 175.103 176.094 0.158 0.000 1.008 45 V CA -0.659 61.751 62.300 0.184 0.000 0.846 45 V CB 1.231 33.138 31.823 0.139 0.000 1.031 45 V HN 0.844 nan 8.190 nan 0.000 0.441 46 E N 4.028 124.329 120.200 0.168 0.000 2.433 46 E HA 0.760 5.110 4.350 0.000 0.000 0.278 46 E C -1.567 175.099 176.600 0.109 0.000 0.976 46 E CA -1.046 55.435 56.400 0.135 0.000 0.793 46 E CB 2.666 32.413 29.700 0.078 0.000 1.311 46 E HN 0.605 nan 8.360 nan 0.000 0.460 47 L N 1.268 122.501 121.223 0.017 0.000 2.262 47 L HA 0.569 4.910 4.340 0.000 0.000 0.288 47 L C -0.436 176.356 176.870 -0.131 0.000 1.035 47 L CA -0.284 54.444 54.840 -0.186 0.000 0.820 47 L CB 1.130 43.015 42.059 -0.289 0.000 1.204 47 L HN 0.767 nan 8.230 nan 0.000 0.424 48 Q N 5.165 124.888 119.800 -0.127 0.000 2.400 48 Q HA 0.602 4.942 4.340 0.000 0.000 0.255 48 Q C 0.611 176.554 176.000 -0.096 0.000 1.008 48 Q CA 0.679 56.435 55.803 -0.078 0.000 0.841 48 Q CB 0.900 29.616 28.738 -0.037 0.000 1.220 48 Q HN 0.858 nan 8.270 nan 0.000 0.474 49 K N 1.266 121.615 120.400 -0.086 0.000 3.238 49 K HA -0.352 3.968 4.320 0.000 0.000 0.187 49 K C 0.847 177.378 176.600 -0.114 0.000 0.809 49 K CA 2.325 58.564 56.287 -0.079 0.000 0.511 49 K CB -2.505 29.961 32.500 -0.057 0.000 0.762 49 K HN 0.970 nan 8.250 nan 0.000 0.754 50 D N 0.397 120.734 120.400 -0.105 0.000 2.431 50 D HA 0.469 5.109 4.640 0.000 0.000 0.213 50 D C 0.778 176.991 176.300 -0.146 0.000 1.130 50 D CA 1.120 55.050 54.000 -0.117 0.000 0.834 50 D CB 0.510 41.274 40.800 -0.059 0.000 0.985 50 D HN 0.873 nan 8.370 nan 0.000 0.504 51 T N -0.124 114.335 114.554 -0.158 0.000 2.823 51 T HA 0.497 4.847 4.350 0.000 0.000 0.279 51 T C -0.976 173.606 174.700 -0.197 0.000 0.998 51 T CA -0.287 61.749 62.100 -0.105 0.000 0.994 51 T CB 1.071 69.925 68.868 -0.022 0.000 0.960 51 T HN 0.283 nan 8.240 nan 0.000 0.448 52 Y N 2.788 123.112 120.300 0.040 0.000 2.383 52 Y HA 0.413 4.963 4.550 0.000 0.000 0.344 52 Y C 0.265 176.202 175.900 0.061 0.000 0.986 52 Y CA -0.864 57.264 58.100 0.046 0.000 1.175 52 Y CB 0.360 38.846 38.460 0.043 0.000 1.152 52 Y HN 0.374 nan 8.280 nan 0.000 0.511 53 L N 4.902 126.238 121.223 0.189 0.000 2.275 53 L HA 0.524 4.864 4.340 0.000 0.000 0.288 53 L C -0.641 176.340 176.870 0.186 0.000 1.046 53 L CA -0.864 54.071 54.840 0.159 0.000 0.805 53 L CB 0.811 42.937 42.059 0.110 0.000 1.193 53 L HN 0.292 nan 8.230 nan 0.000 0.426 54 V N 3.479 123.505 119.914 0.187 0.000 2.325 54 V HA 0.400 4.520 4.120 0.000 0.000 0.280 54 V C -0.206 176.052 176.094 0.273 0.000 1.016 54 V CA -0.453 61.980 62.300 0.222 0.000 0.818 54 V CB 1.270 33.176 31.823 0.138 0.000 1.019 54 V HN 0.783 nan 8.190 nan 0.000 0.434 55 E N 3.532 123.919 120.200 0.312 0.000 2.367 55 E HA 0.473 4.823 4.350 0.000 0.000 0.273 55 E C -0.602 175.946 176.600 -0.087 0.000 0.903 55 E CA -0.955 55.532 56.400 0.145 0.000 0.764 55 E CB 1.846 31.584 29.700 0.063 0.000 1.252 55 E HN 0.599 nan 8.360 nan 0.000 0.446 56 N N 2.120 120.794 118.700 -0.045 0.000 2.738 56 N HA -0.153 4.587 4.740 0.000 0.000 0.249 56 N C -1.133 174.219 175.510 -0.263 0.000 1.047 56 N CA 0.740 53.710 53.050 -0.134 0.000 0.707 56 N CB -1.300 37.098 38.487 -0.148 0.000 0.937 56 N HN 0.493 nan 8.380 nan 0.000 0.545 57 H N -0.199 118.877 119.070 0.009 0.000 2.641 57 H HA 0.407 4.963 4.556 0.000 0.000 0.295 57 H C 0.025 175.344 175.328 -0.015 0.000 1.070 57 H CA -0.383 55.663 56.048 -0.004 0.000 1.257 57 H CB 1.256 31.013 29.762 -0.008 0.000 1.393 57 H HN -0.114 nan 8.280 nan 0.000 0.464 58 V N 4.332 124.278 119.914 0.053 0.000 2.448 58 V HA 0.040 4.160 4.120 0.000 0.000 0.295 58 V C 0.561 176.665 176.094 0.016 0.000 1.025 58 V CA -1.019 61.294 62.300 0.023 0.000 0.859 58 V CB 1.254 33.078 31.823 0.001 0.000 0.988 58 V HN 0.893 nan 8.190 nan 0.000 0.431 59 N N 1.689 120.391 118.700 0.005 0.000 2.710 59 N HA -0.187 4.553 4.740 0.000 0.000 0.249 59 N C 0.219 175.728 175.510 -0.002 0.000 1.059 59 N CA 0.668 53.715 53.050 -0.005 0.000 0.720 59 N CB -1.012 37.471 38.487 -0.006 0.000 0.983 59 N HN 0.727 nan 8.380 nan 0.000 0.544 60 C N 0.331 119.634 119.300 0.006 0.000 2.634 60 C HA 0.298 4.758 4.460 0.000 0.000 0.418 60 C C 2.319 177.300 174.990 -0.015 0.000 1.373 60 C CA -0.038 58.985 59.018 0.007 0.000 1.756 60 C CB 0.178 27.929 27.740 0.019 0.000 2.589 60 C HN 0.581 nan 8.230 nan 0.000 0.602 61 A N 2.593 125.406 122.820 -0.011 0.000 1.930 61 A HA -0.049 4.272 4.320 0.000 0.000 0.217 61 A C 0.769 178.337 177.584 -0.026 0.000 1.175 61 A CA 1.391 53.417 52.037 -0.018 0.000 0.627 61 A CB -0.126 18.867 19.000 -0.012 0.000 0.815 61 A HN 0.871 nan 8.150 nan 0.000 0.443 62 D N -0.112 120.273 120.400 -0.025 0.000 2.181 62 D HA 0.421 5.061 4.640 0.000 0.000 0.248 62 D C -2.653 173.615 176.300 -0.053 0.000 1.020 62 D CA -1.586 52.394 54.000 -0.033 0.000 0.891 62 D CB 0.967 41.753 40.800 -0.023 0.000 1.187 62 D HN 0.076 nan 8.370 nan 0.000 0.443 63 P HA 0.070 nan 4.420 nan 0.000 0.265 63 P C -0.257 176.988 177.300 -0.092 0.000 1.193 63 P CA -0.242 62.806 63.100 -0.087 0.000 0.765 63 P CB 0.765 32.420 31.700 -0.075 0.000 0.823 64 I N 3.108 123.596 120.570 -0.136 0.000 2.325 64 I HA 0.163 4.333 4.170 0.000 0.000 0.291 64 I C 0.832 176.875 176.117 -0.123 0.000 1.019 64 I CA 0.175 61.380 61.300 -0.159 0.000 1.302 64 I CB 0.200 38.009 38.000 -0.318 0.000 1.401 64 I HN 0.210 nan 8.210 nan 0.000 0.485 65 T N 7.543 122.043 114.554 -0.090 0.000 2.779 65 T HA 0.430 4.780 4.350 0.000 0.000 0.280 65 T C -0.279 174.371 174.700 -0.084 0.000 0.987 65 T CA -0.414 61.641 62.100 -0.075 0.000 0.966 65 T CB 1.479 70.313 68.868 -0.056 0.000 0.933 65 T HN 0.287 nan 8.240 nan 0.000 0.442 66 L N 4.362 125.523 121.223 -0.103 0.000 2.262 66 L HA 0.427 4.767 4.340 0.000 0.000 0.288 66 L C 1.066 177.848 176.870 -0.147 0.000 1.035 66 L CA 0.216 54.960 54.840 -0.159 0.000 0.820 66 L CB 0.945 42.866 42.059 -0.230 0.000 1.204 66 L HN 0.712 nan 8.230 nan 0.000 0.424 67 S N 1.723 117.349 115.700 -0.123 0.000 2.539 67 S HA 0.197 4.667 4.470 0.000 0.000 0.221 67 S C 0.275 174.827 174.600 -0.081 0.000 0.987 67 S CA -0.194 57.956 58.200 -0.083 0.000 0.929 67 S CB -0.293 62.877 63.200 -0.050 0.000 0.832 67 S HN 0.722 nan 8.310 nan 0.000 0.492 68 E N 0.311 120.433 120.200 -0.129 0.000 2.281 68 E HA 0.763 5.114 4.350 0.000 0.000 0.257 68 E C 0.133 176.657 176.600 -0.126 0.000 0.971 68 E CA -1.059 55.293 56.400 -0.080 0.000 0.839 68 E CB 1.494 31.187 29.700 -0.012 0.000 1.238 68 E HN 0.389 nan 8.360 nan 0.000 0.412 69 G N -0.226 108.592 108.800 0.029 0.000 2.406 69 G HA2 0.281 4.241 3.960 0.000 0.000 0.680 69 G HA3 0.281 4.241 3.960 0.000 0.000 0.680 69 G C -0.627 174.326 174.900 0.089 0.000 1.338 69 G CA -0.344 44.832 45.100 0.128 0.000 0.941 69 G HN 1.143 nan 8.290 nan 0.000 0.633 70 S N -1.320 114.448 115.700 0.112 0.000 2.794 70 S HA 0.715 5.185 4.470 0.000 0.000 0.299 70 S C 1.541 176.182 174.600 0.069 0.000 1.179 70 S CA -0.081 58.161 58.200 0.071 0.000 0.838 70 S CB 1.134 64.370 63.200 0.060 0.000 1.206 70 S HN 2.110 nan 8.310 nan 0.000 0.523 71 I N -1.345 119.254 120.570 0.049 0.000 2.916 71 I HA 0.081 4.251 4.170 0.000 0.000 0.267 71 I C 1.565 177.707 176.117 0.041 0.000 1.263 71 I CA 0.857 62.182 61.300 0.043 0.000 1.471 71 I CB -0.480 37.539 38.000 0.032 0.000 1.089 71 I HN 0.503 nan 8.210 nan 0.000 0.468 72 K N 1.141 121.567 120.400 0.043 0.000 2.432 72 K HA 0.105 4.425 4.320 0.000 0.000 0.196 72 K C 0.025 176.646 176.600 0.036 0.000 1.038 72 K CA 0.356 56.662 56.287 0.032 0.000 0.986 72 K CB -0.236 32.279 32.500 0.024 0.000 0.782 72 K HN 0.504 nan 8.250 nan 0.000 0.485 73 N N 0.790 119.531 118.700 0.069 0.000 2.466 73 N HA 0.179 4.919 4.740 0.000 0.000 0.294 73 N C -0.891 174.679 175.510 0.101 0.000 1.129 73 N CA -0.501 52.603 53.050 0.091 0.000 0.931 73 N CB 1.303 39.918 38.487 0.213 0.000 1.193 73 N HN -0.146 nan 8.380 nan 0.000 0.500 74 K N 0.323 120.780 120.400 0.095 0.000 2.238 74 K HA 0.688 5.008 4.320 0.000 0.000 0.239 74 K C -1.246 175.460 176.600 0.176 0.000 0.987 74 K CA -0.875 55.474 56.287 0.103 0.000 0.857 74 K CB 1.943 34.477 32.500 0.057 0.000 1.154 74 K HN 0.110 nan 8.250 nan 0.000 0.439 75 V N 1.137 121.148 119.914 0.161 0.000 2.577 75 V HA 0.279 4.399 4.120 0.000 0.000 0.303 75 V C -0.893 175.297 176.094 0.160 0.000 1.042 75 V CA -0.806 61.605 62.300 0.185 0.000 0.872 75 V CB 1.894 33.797 31.823 0.134 0.000 0.998 75 V HN 0.702 nan 8.190 nan 0.000 0.423 76 S N 3.317 119.122 115.700 0.176 0.000 2.456 76 S HA 0.656 5.126 4.470 0.000 0.000 0.316 76 S C -0.436 174.242 174.600 0.130 0.000 1.089 76 S CA -0.476 57.840 58.200 0.194 0.000 1.101 76 S CB 1.593 64.939 63.200 0.243 0.000 0.995 76 S HN 0.480 nan 8.310 nan 0.000 0.468 77 V N 5.486 125.429 119.914 0.049 0.000 2.357 77 V HA 0.538 4.659 4.120 0.000 0.000 0.284 77 V C -0.020 176.087 176.094 0.021 0.000 1.018 77 V CA -0.655 61.686 62.300 0.069 0.000 0.841 77 V CB 1.140 33.027 31.823 0.107 0.000 0.991 77 V HN 0.750 nan 8.190 nan 0.000 0.437 78 R N 2.127 122.673 120.500 0.076 0.000 2.750 78 R HA 0.569 4.909 4.340 0.000 0.000 0.281 78 R C -0.470 175.871 176.300 0.069 0.000 0.972 78 R CA -0.801 55.327 56.100 0.046 0.000 0.912 78 R CB 1.761 32.096 30.300 0.058 0.000 1.187 78 R HN 0.736 nan 8.270 nan 0.000 0.464 79 C N 1.484 120.811 119.300 0.045 0.000 3.896 79 C HA -0.140 4.320 4.460 0.000 0.000 0.300 79 C C -0.065 174.956 174.990 0.053 0.000 1.322 79 C CA 0.352 59.394 59.018 0.039 0.000 2.130 79 C CB -2.836 24.919 27.740 0.026 0.000 1.363 79 C HN 0.757 nan 8.230 nan 0.000 0.642 80 S N -0.539 115.204 115.700 0.071 0.000 2.599 80 S HA 0.837 5.307 4.470 0.000 0.000 0.294 80 S C -0.609 174.015 174.600 0.040 0.000 1.094 80 S CA -0.698 57.548 58.200 0.077 0.000 0.931 80 S CB 2.492 65.768 63.200 0.128 0.000 1.093 80 S HN 0.636 nan 8.310 nan 0.000 0.488 81 Q N 0.856 120.668 119.800 0.020 0.000 2.377 81 Q HA 0.399 4.739 4.340 0.000 0.000 0.279 81 Q C -1.416 174.569 176.000 -0.025 0.000 1.049 81 Q CA -0.609 55.191 55.803 -0.005 0.000 0.825 81 Q CB 0.872 29.611 28.738 0.001 0.000 1.401 81 Q HN 0.592 nan 8.270 nan 0.000 0.404 82 N N 1.447 120.120 118.700 -0.044 0.000 2.722 82 N HA -0.165 4.575 4.740 0.000 0.000 0.274 82 N C -1.645 173.822 175.510 -0.072 0.000 0.987 82 N CA 1.604 54.619 53.050 -0.059 0.000 0.817 82 N CB -1.112 37.352 38.487 -0.038 0.000 0.921 82 N HN 0.503 nan 8.380 nan 0.000 0.565 83 S N -0.336 115.291 115.700 -0.121 0.000 2.541 83 S HA 0.420 4.891 4.470 0.000 0.000 0.271 83 S C 0.020 174.478 174.600 -0.236 0.000 1.133 83 S CA -1.019 57.098 58.200 -0.139 0.000 0.876 83 S CB 2.765 65.906 63.200 -0.097 0.000 1.105 83 S HN 0.375 nan 8.310 nan 0.000 0.470 84 R N 1.240 121.619 120.500 -0.201 0.000 2.298 84 R HA 0.507 4.847 4.340 0.000 0.000 0.310 84 R C -1.306 174.852 176.300 -0.237 0.000 1.068 84 R CA -0.215 55.746 56.100 -0.232 0.000 0.957 84 R CB 0.101 30.310 30.300 -0.153 0.000 1.003 84 R HN 0.538 nan 8.270 nan 0.000 0.454 85 I N 5.461 125.853 120.570 -0.295 0.000 2.530 85 I HA 0.392 4.562 4.170 0.000 0.000 0.297 85 I C -0.322 175.773 176.117 -0.036 0.000 1.011 85 I CA -0.332 60.877 61.300 -0.152 0.000 1.107 85 I CB 1.960 39.924 38.000 -0.060 0.000 1.285 85 I HN 0.476 nan 8.210 nan 0.000 0.436 86 I N 5.848 126.403 120.570 -0.025 0.000 2.512 86 I HA 0.392 4.563 4.170 0.000 0.000 0.287 86 I C -1.103 175.006 176.117 -0.013 0.000 1.069 86 I CA -0.817 60.477 61.300 -0.009 0.000 1.056 86 I CB 1.943 39.922 38.000 -0.034 0.000 1.229 86 I HN 0.085 nan 8.210 nan 0.000 0.429 87 V N 6.416 126.334 119.914 0.006 0.000 2.347 87 V HA 0.245 4.366 4.120 0.000 0.000 0.280 87 V C 0.814 176.895 176.094 -0.021 0.000 1.021 87 V CA -0.294 61.993 62.300 -0.021 0.000 0.847 87 V CB 1.387 33.207 31.823 -0.005 0.000 0.990 87 V HN 0.782 nan 8.190 nan 0.000 0.444 88 E N 2.060 122.235 120.200 -0.042 0.000 2.086 88 E HA -0.013 4.337 4.350 0.000 0.000 0.190 88 E C 0.341 176.930 176.600 -0.017 0.000 0.975 88 E CA 0.391 56.774 56.400 -0.027 0.000 0.813 88 E CB 0.282 29.961 29.700 -0.034 0.000 0.768 88 E HN 0.616 nan 8.360 nan 0.000 0.457 89 Q N 1.359 121.142 119.800 -0.028 0.000 2.260 89 Q HA 0.187 4.528 4.340 0.000 0.000 0.242 89 Q C -0.333 175.671 176.000 0.006 0.000 0.932 89 Q CA -0.104 55.694 55.803 -0.009 0.000 0.891 89 Q CB 1.106 29.838 28.738 -0.010 0.000 1.222 89 Q HN -0.027 nan 8.270 nan 0.000 0.453 90 K N 1.227 121.637 120.400 0.017 0.000 2.416 90 K HA 0.201 4.521 4.320 0.000 0.000 0.283 90 K C -0.185 176.435 176.600 0.034 0.000 1.037 90 K CA -0.149 56.154 56.287 0.026 0.000 0.995 90 K CB 0.270 32.787 32.500 0.028 0.000 0.938 90 K HN 0.470 nan 8.250 nan 0.000 0.475 91 V N 0.745 120.684 119.914 0.040 0.000 3.181 91 V HA 0.266 4.386 4.120 0.000 0.000 0.314 91 V C 1.152 177.276 176.094 0.050 0.000 1.173 91 V CA -0.895 61.438 62.300 0.056 0.000 1.052 91 V CB 1.520 33.387 31.823 0.073 0.000 1.123 91 V HN 0.909 nan 8.190 nan 0.000 0.454 92 N N 0.605 119.337 118.700 0.053 0.000 2.058 92 N HA -0.094 4.646 4.740 0.000 0.000 0.191 92 N C 0.565 176.098 175.510 0.038 0.000 1.037 92 N CA 1.935 55.009 53.050 0.040 0.000 0.848 92 N CB 0.192 38.699 38.487 0.034 0.000 1.021 92 N HN 1.087 nan 8.380 nan 0.000 0.422 93 S N -1.278 114.449 115.700 0.046 0.000 2.615 93 S HA 0.569 5.039 4.470 0.000 0.000 0.268 93 S C -1.136 173.500 174.600 0.061 0.000 1.146 93 S CA -0.993 57.234 58.200 0.046 0.000 0.818 93 S CB 1.525 64.748 63.200 0.037 0.000 1.111 93 S HN 0.088 nan 8.310 nan 0.000 0.465 94 I N 1.386 121.992 120.570 0.060 0.000 2.582 94 I HA 0.571 4.741 4.170 0.000 0.000 0.292 94 I C -1.646 174.537 176.117 0.110 0.000 1.066 94 I CA -0.598 60.738 61.300 0.061 0.000 1.053 94 I CB 2.105 40.098 38.000 -0.011 0.000 1.241 94 I HN 0.720 nan 8.210 nan 0.000 0.421 95 F N 7.456 127.377 119.950 -0.049 0.000 2.449 95 F HA 0.672 5.199 4.527 0.000 0.000 0.342 95 F C -1.034 174.719 175.800 -0.078 0.000 1.127 95 F CA -0.751 57.216 58.000 -0.054 0.000 0.975 95 F CB 0.995 39.980 39.000 -0.026 0.000 1.146 95 F HN 0.173 nan 8.300 nan 0.000 0.444 96 I N 5.777 125.953 120.570 -0.657 0.000 2.410 96 I HA 0.354 4.524 4.170 0.000 0.000 0.286 96 I C -0.858 174.847 176.117 -0.686 0.000 1.009 96 I CA -0.444 60.501 61.300 -0.591 0.000 1.111 96 I CB 1.780 39.446 38.000 -0.557 0.000 1.262 96 I HN 0.579 nan 8.210 nan 0.000 0.443 97 E N 5.732 125.595 120.200 -0.562 0.000 2.248 97 E HA 0.288 4.638 4.350 0.000 0.000 0.267 97 E C -0.440 176.075 176.600 -0.141 0.000 0.877 97 E CA -0.689 55.479 56.400 -0.388 0.000 0.759 97 E CB 1.289 30.748 29.700 -0.402 0.000 1.182 97 E HN 0.555 nan 8.360 nan 0.000 0.418 98 N N 2.224 120.876 118.700 -0.080 0.000 2.708 98 N HA -0.160 4.580 4.740 0.000 0.000 0.255 98 N C -2.035 173.480 175.510 0.008 0.000 1.046 98 N CA 0.591 53.628 53.050 -0.021 0.000 0.715 98 N CB -1.529 36.955 38.487 -0.006 0.000 0.895 98 N HN 0.404 nan 8.380 nan 0.000 0.545 99 C N 0.154 119.470 119.300 0.026 0.000 2.561 99 C HA 0.820 5.281 4.460 0.000 0.000 0.319 99 C C 0.085 175.110 174.990 0.058 0.000 1.198 99 C CA -0.795 58.267 59.018 0.073 0.000 1.665 99 C CB 1.887 29.737 27.740 0.182 0.000 2.258 99 C HN 0.261 nan 8.230 nan 0.000 0.493 100 V N 1.682 121.619 119.914 0.038 0.000 2.623 100 V HA 0.705 4.825 4.120 0.000 0.000 0.304 100 V C 0.551 176.643 176.094 -0.002 0.000 1.054 100 V CA 0.244 62.555 62.300 0.019 0.000 0.882 100 V CB 1.319 33.149 31.823 0.011 0.000 1.002 100 V HN 1.309 nan 8.190 nan 0.000 0.424 101 G N 3.132 111.929 108.800 -0.005 0.000 2.371 101 G HA2 -0.231 3.730 3.960 0.000 0.000 0.299 101 G HA3 -0.231 3.730 3.960 0.000 0.000 0.299 101 G C 0.110 174.968 174.900 -0.070 0.000 1.014 101 G CA 0.419 45.502 45.100 -0.028 0.000 1.097 101 G HN 0.774 nan 8.290 nan 0.000 0.512 102 C N -0.412 118.832 119.300 -0.093 0.000 2.401 102 C HA 0.840 5.300 4.460 0.000 0.000 0.356 102 C C 0.699 175.486 174.990 -0.339 0.000 1.192 102 C CA -0.772 58.081 59.018 -0.277 0.000 2.028 102 C CB 1.339 28.830 27.740 -0.415 0.000 2.344 102 C HN 0.528 nan 8.230 nan 0.000 0.525 103 I N 1.450 121.712 120.570 -0.512 0.000 2.498 103 I HA 0.476 4.646 4.170 0.000 0.000 0.290 103 I C -1.137 174.635 176.117 -0.574 0.000 1.032 103 I CA -0.090 60.988 61.300 -0.369 0.000 1.073 103 I CB 1.208 39.077 38.000 -0.219 0.000 1.251 103 I HN 0.440 nan 8.210 nan 0.000 0.426 104 F N 6.286 126.209 119.950 -0.044 0.000 2.507 104 F HA 0.556 5.083 4.527 0.000 0.000 0.325 104 F C -0.469 175.307 175.800 -0.040 0.000 1.116 104 F CA -0.764 57.211 58.000 -0.041 0.000 0.930 104 F CB 1.826 40.808 39.000 -0.030 0.000 1.146 104 F HN 0.196 nan 8.300 nan 0.000 0.447 105 L N 5.483 126.771 121.223 0.109 0.000 2.313 105 L HA 0.863 5.203 4.340 0.000 0.000 0.283 105 L C -0.861 176.054 176.870 0.075 0.000 1.013 105 L CA -0.673 54.205 54.840 0.065 0.000 0.816 105 L CB 1.485 43.550 42.059 0.011 0.000 1.236 105 L HN 0.480 nan 8.230 nan 0.000 0.419 106 V N 2.016 121.972 119.914 0.069 0.000 3.040 106 V HA 0.644 4.765 4.120 0.000 0.000 0.312 106 V C 0.234 176.354 176.094 0.043 0.000 1.115 106 V CA -0.728 61.603 62.300 0.052 0.000 0.998 106 V CB 1.702 33.553 31.823 0.046 0.000 1.042 106 V HN 0.819 nan 8.190 nan 0.000 0.433 107 N N 2.207 120.926 118.700 0.032 0.000 2.105 107 N HA 0.301 5.042 4.740 0.000 0.000 0.190 107 N C 0.536 176.070 175.510 0.040 0.000 1.066 107 N CA 1.931 55.001 53.050 0.033 0.000 0.861 107 N CB 0.140 38.640 38.487 0.023 0.000 1.048 107 N HN 1.255 nan 8.380 nan 0.000 0.442 108 G N -1.410 107.412 108.800 0.036 0.000 2.619 108 G HA2 0.516 4.476 3.960 0.000 0.000 0.305 108 G HA3 0.516 4.476 3.960 0.000 0.000 0.305 108 G C -1.599 173.322 174.900 0.036 0.000 1.330 108 G CA -0.010 45.114 45.100 0.040 0.000 0.789 108 G HN 0.523 nan 8.290 nan 0.000 0.487 109 V N -1.707 118.230 119.914 0.038 0.000 2.962 109 V HA 0.575 4.695 4.120 0.000 0.000 0.313 109 V C 0.829 176.944 176.094 0.036 0.000 1.099 109 V CA -0.948 61.374 62.300 0.037 0.000 0.971 109 V CB 1.733 33.577 31.823 0.035 0.000 1.028 109 V HN 0.674 nan 8.190 nan 0.000 0.430 110 I N 1.931 122.521 120.570 0.033 0.000 2.179 110 I HA -0.116 4.055 4.170 0.000 0.000 0.242 110 I C 2.123 178.258 176.117 0.030 0.000 1.088 110 I CA 2.551 63.869 61.300 0.030 0.000 1.357 110 I CB -0.789 37.227 38.000 0.026 0.000 1.051 110 I HN 1.026 nan 8.210 nan 0.000 0.409 111 S N -0.386 115.331 115.700 0.029 0.000 3.226 111 S HA 0.202 4.673 4.470 0.000 0.000 0.195 111 S C 0.717 175.338 174.600 0.035 0.000 0.793 111 S CA 0.227 58.443 58.200 0.027 0.000 0.816 111 S CB 0.292 63.500 63.200 0.014 0.000 0.847 111 S HN 0.410 nan 8.310 nan 0.000 0.630 112 S N 0.042 115.761 115.700 0.032 0.000 2.618 112 S HA 0.768 5.238 4.470 0.000 0.000 0.277 112 S C -1.322 173.302 174.600 0.040 0.000 1.138 112 S CA -1.003 57.221 58.200 0.040 0.000 0.844 112 S CB 1.162 64.380 63.200 0.030 0.000 1.127 112 S HN 0.441 nan 8.310 nan 0.000 0.474 113 I N 1.139 121.731 120.570 0.038 0.000 2.404 113 I HA 0.476 4.646 4.170 0.000 0.000 0.293 113 I C -0.153 175.982 176.117 0.030 0.000 0.992 113 I CA -0.336 60.975 61.300 0.017 0.000 1.149 113 I CB 1.841 39.825 38.000 -0.025 0.000 1.315 113 I HN 0.765 nan 8.210 nan 0.000 0.446 114 E N 6.928 127.161 120.200 0.055 0.000 2.145 114 E HA 0.550 4.900 4.350 0.000 0.000 0.270 114 E C -1.249 175.334 176.600 -0.028 0.000 0.906 114 E CA -0.552 55.907 56.400 0.100 0.000 0.761 114 E CB 1.324 31.209 29.700 0.309 0.000 1.116 114 E HN 0.463 nan 8.360 nan 0.000 0.408 115 I N 4.801 125.343 120.570 -0.047 0.000 2.382 115 I HA 0.352 4.523 4.170 0.000 0.000 0.286 115 I C -0.877 175.192 176.117 -0.080 0.000 1.002 115 I CA -0.992 60.231 61.300 -0.128 0.000 1.135 115 I CB 1.584 39.520 38.000 -0.107 0.000 1.288 115 I HN 0.224 nan 8.210 nan 0.000 0.448 116 V N 5.439 125.265 119.914 -0.147 0.000 2.638 116 V HA 0.348 4.468 4.120 0.000 0.000 0.306 116 V C 0.512 176.568 176.094 -0.065 0.000 1.052 116 V CA -0.819 61.446 62.300 -0.059 0.000 0.885 116 V CB 1.613 33.447 31.823 0.018 0.000 0.999 116 V HN 0.969 nan 8.190 nan 0.000 0.424 117 N N 1.901 120.590 118.700 -0.017 0.000 2.714 117 N HA -0.177 4.564 4.740 0.000 0.000 0.253 117 N C -0.522 174.978 175.510 -0.018 0.000 1.024 117 N CA 0.586 53.631 53.050 -0.009 0.000 0.726 117 N CB -0.435 38.052 38.487 0.000 0.000 0.908 117 N HN 0.747 nan 8.380 nan 0.000 0.542 118 C N 0.342 119.632 119.300 -0.016 0.000 2.614 118 C HA 0.600 5.060 4.460 0.000 0.000 0.320 118 C C -0.123 174.873 174.990 0.010 0.000 1.200 118 C CA -0.797 58.220 59.018 -0.002 0.000 1.700 118 C CB 1.883 29.620 27.740 -0.005 0.000 2.275 118 C HN 0.353 nan 8.230 nan 0.000 0.492 119 D N 0.922 121.334 120.400 0.019 0.000 2.738 119 D HA 0.296 4.937 4.640 0.000 0.000 0.237 119 D C -0.959 175.353 176.300 0.020 0.000 1.123 119 D CA 0.069 54.078 54.000 0.015 0.000 0.856 119 D CB 1.765 42.571 40.800 0.010 0.000 1.552 119 D HN 0.789 nan 8.370 nan 0.000 0.480 120 D N 1.519 121.927 120.400 0.014 0.000 2.956 120 D HA -0.158 4.482 4.640 0.000 0.000 0.240 120 D C -1.185 175.130 176.300 0.025 0.000 1.141 120 D CA 0.487 54.493 54.000 0.010 0.000 0.820 120 D CB -0.758 40.043 40.800 0.001 0.000 0.988 120 D HN 0.204 nan 8.370 nan 0.000 0.417 121 I N 1.761 122.358 120.570 0.045 0.000 2.509 121 I HA 0.366 4.537 4.170 0.000 0.000 0.293 121 I C 0.569 176.745 176.117 0.097 0.000 1.020 121 I CA -0.572 60.790 61.300 0.102 0.000 1.088 121 I CB 1.850 39.940 38.000 0.151 0.000 1.267 121 I HN 0.077 nan 8.210 nan 0.000 0.430 122 K N 5.816 126.292 120.400 0.126 0.000 2.413 122 K HA 0.598 4.918 4.320 0.000 0.000 0.257 122 K C -1.221 175.506 176.600 0.212 0.000 0.946 122 K CA -0.720 55.656 56.287 0.148 0.000 0.823 122 K CB 2.862 35.418 32.500 0.093 0.000 1.109 122 K HN 0.375 nan 8.250 nan 0.000 0.427 123 L N 2.570 123.922 121.223 0.213 0.000 2.362 123 L HA 0.390 4.730 4.340 0.000 0.000 0.275 123 L C -1.122 175.862 176.870 0.190 0.000 0.998 123 L CA -0.141 54.821 54.840 0.204 0.000 0.820 123 L CB 1.794 43.922 42.059 0.115 0.000 1.270 123 L HN 0.672 nan 8.230 nan 0.000 0.415 124 Q N 5.303 125.183 119.800 0.134 0.000 2.375 124 Q HA 0.693 5.033 4.340 0.000 0.000 0.271 124 Q C -1.414 174.643 176.000 0.095 0.000 1.074 124 Q CA -0.881 54.987 55.803 0.108 0.000 0.808 124 Q CB 2.023 30.756 28.738 -0.009 0.000 1.327 124 Q HN 0.811 nan 8.270 nan 0.000 0.441 125 M N 1.434 121.100 119.600 0.109 0.000 2.528 125 M HA 0.536 5.016 4.480 0.000 0.000 0.321 125 M C -0.211 176.153 176.300 0.106 0.000 1.153 125 M CA -0.571 54.785 55.300 0.093 0.000 0.951 125 M CB 2.086 34.738 32.600 0.087 0.000 1.705 125 M HN 0.668 nan 8.290 nan 0.000 0.451 126 T N -1.395 113.208 114.554 0.082 0.000 3.014 126 T HA 0.432 4.782 4.350 0.000 0.000 0.250 126 T C 0.745 175.488 174.700 0.071 0.000 1.060 126 T CA 0.401 62.548 62.100 0.079 0.000 1.040 126 T CB 0.065 68.968 68.868 0.058 0.000 0.971 126 T HN 0.865 nan 8.240 nan 0.000 0.497 127 G N 1.340 110.179 108.800 0.066 0.000 3.247 127 G HA2 0.674 4.634 3.960 0.000 0.000 0.163 127 G HA3 0.674 4.634 3.960 0.000 0.000 0.163 127 G C -0.889 174.050 174.900 0.065 0.000 1.206 127 G CA -1.158 43.977 45.100 0.058 0.000 0.918 127 G HN 0.429 nan 8.290 nan 0.000 0.625 128 I N 0.757 121.360 120.570 0.056 0.000 2.353 128 I HA 0.438 4.609 4.170 0.000 0.000 0.293 128 I C -0.811 175.340 176.117 0.057 0.000 0.992 128 I CA -0.659 60.676 61.300 0.058 0.000 1.268 128 I CB 1.883 39.913 38.000 0.050 0.000 1.387 128 I HN -0.105 nan 8.210 nan 0.000 0.478 129 V N 8.186 128.139 119.914 0.064 0.000 2.357 129 V HA 0.209 4.329 4.120 0.000 0.000 0.281 129 V C -1.716 174.419 176.094 0.068 0.000 1.015 129 V CA -1.069 61.267 62.300 0.060 0.000 0.827 129 V CB 1.410 33.267 31.823 0.056 0.000 1.018 129 V HN 0.597 nan 8.190 nan 0.000 0.432 130 P HA -0.030 nan 4.420 nan 0.000 0.215 130 P C 0.499 177.856 177.300 0.095 0.000 1.153 130 P CA 1.274 64.418 63.100 0.073 0.000 0.853 130 P CB 0.279 32.017 31.700 0.064 0.000 0.788 131 T N -0.050 114.565 114.554 0.101 0.000 2.921 131 T HA 0.578 4.929 4.350 0.000 0.000 0.297 131 T C -0.440 174.335 174.700 0.125 0.000 1.013 131 T CA -0.399 61.791 62.100 0.149 0.000 0.990 131 T CB 1.260 70.216 68.868 0.148 0.000 1.023 131 T HN -0.227 nan 8.240 nan 0.000 0.447 132 I N 2.214 122.874 120.570 0.151 0.000 2.608 132 I HA 0.620 4.790 4.170 0.000 0.000 0.295 132 I C -0.168 176.051 176.117 0.171 0.000 1.049 132 I CA -0.864 60.504 61.300 0.113 0.000 1.063 132 I CB 2.227 40.263 38.000 0.059 0.000 1.248 132 I HN 0.589 nan 8.210 nan 0.000 0.424 133 S N 7.280 123.053 115.700 0.122 0.000 2.561 133 S HA 0.725 5.195 4.470 0.000 0.000 0.303 133 S C -1.165 173.483 174.600 0.082 0.000 1.110 133 S CA -0.632 57.651 58.200 0.138 0.000 1.034 133 S CB 0.917 64.175 63.200 0.098 0.000 1.010 133 S HN 0.517 nan 8.310 nan 0.000 0.482 134 L N 3.609 124.883 121.223 0.084 0.000 2.325 134 L HA 0.625 4.965 4.340 0.000 0.000 0.281 134 L C -1.006 175.898 176.870 0.056 0.000 1.004 134 L CA -0.678 54.191 54.840 0.049 0.000 0.823 134 L CB 1.737 43.817 42.059 0.036 0.000 1.236 134 L HN 0.735 nan 8.230 nan 0.000 0.415 135 D N 3.187 123.613 120.400 0.042 0.000 2.863 135 D HA 0.288 4.929 4.640 0.000 0.000 0.245 135 D C -0.728 175.592 176.300 0.033 0.000 1.211 135 D CA -0.471 53.557 54.000 0.046 0.000 0.888 135 D CB 1.226 42.059 40.800 0.055 0.000 1.483 135 D HN 0.411 nan 8.370 nan 0.000 0.533 136 K N 1.404 121.824 120.400 0.033 0.000 3.278 136 K HA -0.116 4.204 4.320 0.000 0.000 0.270 136 K C -0.935 175.676 176.600 0.017 0.000 0.955 136 K CA 0.675 56.977 56.287 0.026 0.000 0.723 136 K CB -1.521 30.994 32.500 0.026 0.000 1.382 136 K HN 0.340 nan 8.250 nan 0.000 0.461 137 S N 0.382 116.092 115.700 0.017 0.000 2.595 137 S HA 0.552 5.022 4.470 0.000 0.000 0.281 137 S C -0.822 173.784 174.600 0.010 0.000 1.117 137 S CA -1.123 57.083 58.200 0.009 0.000 0.873 137 S CB 1.600 64.801 63.200 0.002 0.000 1.108 137 S HN 0.319 nan 8.310 nan 0.000 0.477 138 N N 1.533 120.237 118.700 0.007 0.000 2.235 138 N HA 0.329 5.069 4.740 0.000 0.000 0.293 138 N C -1.351 174.159 175.510 -0.001 0.000 1.083 138 N CA -0.728 52.324 53.050 0.003 0.000 0.801 138 N CB 1.784 40.274 38.487 0.004 0.000 1.559 138 N HN 0.717 nan 8.380 nan 0.000 0.472 139 K N 0.739 121.134 120.400 -0.008 0.000 3.974 139 K HA -0.164 4.156 4.320 0.000 0.000 0.280 139 K C -1.611 174.980 176.600 -0.014 0.000 0.949 139 K CA 0.154 56.432 56.287 -0.015 0.000 0.817 139 K CB -0.885 31.609 32.500 -0.010 0.000 1.535 139 K HN 0.364 nan 8.250 nan 0.000 0.444 140 V N 2.709 122.608 119.914 -0.025 0.000 2.448 140 V HA 0.327 4.448 4.120 0.000 0.000 0.295 140 V C -0.138 175.910 176.094 -0.076 0.000 1.025 140 V CA -0.853 61.431 62.300 -0.027 0.000 0.859 140 V CB 1.784 33.595 31.823 -0.019 0.000 0.988 140 V HN 0.422 nan 8.190 nan 0.000 0.431 141 N N 4.063 122.709 118.700 -0.090 0.000 2.392 141 N HA 0.648 5.388 4.740 0.000 0.000 0.283 141 N C -0.986 174.367 175.510 -0.262 0.000 1.003 141 N CA -0.303 52.604 53.050 -0.238 0.000 0.892 141 N CB 1.973 40.304 38.487 -0.260 0.000 1.193 141 N HN 0.568 nan 8.380 nan 0.000 0.487 142 I N 2.946 123.274 120.570 -0.403 0.000 2.382 142 I HA 0.277 4.448 4.170 0.000 0.000 0.286 142 I C -0.917 174.902 176.117 -0.497 0.000 1.002 142 I CA -0.729 60.396 61.300 -0.291 0.000 1.135 142 I CB 0.746 38.635 38.000 -0.185 0.000 1.288 142 I HN 0.365 nan 8.210 nan 0.000 0.448 143 Y N 4.177 124.321 120.300 -0.259 0.000 2.353 143 Y HA 0.362 4.912 4.550 0.000 0.000 0.340 143 Y C 0.950 176.807 175.900 -0.071 0.000 0.972 143 Y CA -0.842 57.061 58.100 -0.329 0.000 1.157 143 Y CB 1.420 39.538 38.460 -0.570 0.000 1.157 143 Y HN 0.488 nan 8.280 nan 0.000 0.495 144 T N -0.736 113.903 114.554 0.140 0.000 2.928 144 T HA 0.543 4.894 4.350 0.000 0.000 0.284 144 T C 0.268 175.153 174.700 0.309 0.000 1.008 144 T CA -1.004 61.211 62.100 0.193 0.000 1.057 144 T CB 1.214 70.193 68.868 0.185 0.000 1.018 144 T HN 0.612 nan 8.240 nan 0.000 0.493 145 S N 1.445 117.280 115.700 0.226 0.000 2.603 145 S HA 0.241 4.711 4.470 0.000 0.000 0.268 145 S C 1.465 176.172 174.600 0.178 0.000 1.317 145 S CA -0.815 57.499 58.200 0.190 0.000 1.012 145 S CB 1.156 64.436 63.200 0.133 0.000 0.926 145 S HN 0.676 nan 8.310 nan 0.000 0.539 146 K N 1.099 121.576 120.400 0.129 0.000 2.059 146 K HA -0.186 4.134 4.320 0.000 0.000 0.212 146 K C 2.182 178.837 176.600 0.091 0.000 1.050 146 K CA 2.057 58.404 56.287 0.099 0.000 0.927 146 K CB -1.205 31.326 32.500 0.051 0.000 0.714 146 K HN 0.909 nan 8.250 nan 0.000 0.447 147 E N -0.841 119.407 120.200 0.080 0.000 2.160 147 E HA -0.121 4.230 4.350 0.000 0.000 0.195 147 E C 1.522 178.171 176.600 0.082 0.000 0.991 147 E CA 1.306 57.746 56.400 0.068 0.000 0.810 147 E CB -0.211 29.524 29.700 0.058 0.000 0.742 147 E HN 0.485 nan 8.360 nan 0.000 0.466 148 G N -0.353 108.513 108.800 0.110 0.000 3.707 148 G HA2 -0.029 3.931 3.960 0.000 0.000 0.286 148 G HA3 -0.029 3.931 3.960 0.000 0.000 0.286 148 G C 1.027 176.027 174.900 0.166 0.000 1.112 148 G CA -0.424 44.748 45.100 0.119 0.000 0.861 148 G HN -0.057 nan 8.290 nan 0.000 0.534 149 K N 0.844 121.351 120.400 0.179 0.000 2.211 149 K HA -0.048 4.273 4.320 0.000 0.000 0.204 149 K C 1.628 178.340 176.600 0.186 0.000 1.047 149 K CA 0.855 57.285 56.287 0.239 0.000 0.935 149 K CB -0.222 32.331 32.500 0.088 0.000 0.728 149 K HN 0.472 nan 8.250 nan 0.000 0.452 150 N N 0.586 119.351 118.700 0.109 0.000 2.322 150 N HA 0.055 4.795 4.740 0.000 0.000 0.216 150 N C -0.192 175.369 175.510 0.084 0.000 1.144 150 N CA -0.006 53.085 53.050 0.070 0.000 0.830 150 N CB 0.289 38.799 38.487 0.039 0.000 1.034 150 N HN 0.111 nan 8.380 nan 0.000 0.484 151 V N 1.165 121.153 119.914 0.122 0.000 2.655 151 V HA 0.002 4.122 4.120 0.000 0.000 0.300 151 V C 0.212 176.350 176.094 0.073 0.000 1.044 151 V CA -0.219 62.141 62.300 0.101 0.000 1.095 151 V CB 0.626 32.512 31.823 0.105 0.000 0.952 151 V HN 0.196 nan 8.190 nan 0.000 0.485 152 E N 5.004 125.240 120.200 0.061 0.000 2.146 152 E HA 0.416 4.766 4.350 0.000 0.000 0.282 152 E C -1.058 175.536 176.600 -0.010 0.000 0.989 152 E CA -0.496 55.897 56.400 -0.012 0.000 0.799 152 E CB 1.814 31.528 29.700 0.024 0.000 1.088 152 E HN 0.572 nan 8.360 nan 0.000 0.397 153 V N 4.425 124.278 119.914 -0.103 0.000 2.347 153 V HA 0.221 4.341 4.120 0.000 0.000 0.280 153 V C -0.827 175.176 176.094 -0.152 0.000 1.021 153 V CA -0.849 61.429 62.300 -0.036 0.000 0.847 153 V CB -0.018 31.800 31.823 -0.008 0.000 0.990 153 V HN 0.559 nan 8.190 nan 0.000 0.444 154 Y N 2.767 123.081 120.300 0.023 0.000 2.320 154 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 154 Y C 0.780 176.692 175.900 0.021 0.000 1.055 154 Y CA -0.277 57.834 58.100 0.017 0.000 1.143 154 Y CB 1.909 40.375 38.460 0.010 0.000 1.193 154 Y HN 0.723 nan 8.280 nan 0.000 0.477 155 S N 1.106 116.889 115.700 0.137 0.000 2.547 155 S HA 0.871 5.341 4.470 0.000 0.000 0.281 155 S C -0.921 173.734 174.600 0.092 0.000 1.118 155 S CA -0.809 57.454 58.200 0.104 0.000 0.947 155 S CB 1.580 64.837 63.200 0.094 0.000 1.053 155 S HN 0.691 nan 8.310 nan 0.000 0.482 156 S N 1.143 116.892 115.700 0.081 0.000 2.543 156 S HA 0.634 5.104 4.470 0.000 0.000 0.271 156 S C -0.727 173.910 174.600 0.062 0.000 1.148 156 S CA -1.212 57.028 58.200 0.066 0.000 0.914 156 S CB 1.042 64.272 63.200 0.049 0.000 1.096 156 S HN 0.902 nan 8.310 nan 0.000 0.471 157 K N 0.533 120.972 120.400 0.064 0.000 3.156 157 K HA -0.134 4.186 4.320 0.000 0.000 0.266 157 K C -0.607 176.022 176.600 0.048 0.000 0.966 157 K CA 1.045 57.364 56.287 0.053 0.000 0.719 157 K CB -1.938 30.587 32.500 0.041 0.000 1.333 157 K HN 0.680 nan 8.250 nan 0.000 0.468 158 S N -0.420 115.313 115.700 0.055 0.000 2.546 158 S HA 0.609 5.079 4.470 0.000 0.000 0.274 158 S C -0.588 174.034 174.600 0.036 0.000 1.121 158 S CA -0.599 57.625 58.200 0.041 0.000 0.887 158 S CB 2.190 65.415 63.200 0.042 0.000 1.094 158 S HN 0.367 nan 8.310 nan 0.000 0.474 159 S N 0.110 115.822 115.700 0.020 0.000 2.709 159 S HA 0.742 5.212 4.470 0.000 0.000 0.302 159 S C -0.689 173.909 174.600 -0.003 0.000 1.127 159 S CA -0.635 57.571 58.200 0.009 0.000 0.905 159 S CB 1.009 64.213 63.200 0.007 0.000 1.151 159 S HN 0.736 nan 8.310 nan 0.000 0.510 160 E N -0.630 119.563 120.200 -0.012 0.000 2.197 160 E HA -0.190 4.160 4.350 0.000 0.000 0.184 160 E C -0.697 175.884 176.600 -0.031 0.000 1.439 160 E CA 1.260 57.646 56.400 -0.023 0.000 0.688 160 E CB -2.269 27.418 29.700 -0.021 0.000 1.090 160 E HN 0.629 nan 8.360 nan 0.000 0.341 161 M N 1.513 121.093 119.600 -0.033 0.000 2.205 161 M HA 0.441 4.921 4.480 0.000 0.000 0.344 161 M C 0.120 176.378 176.300 -0.071 0.000 1.085 161 M CA -0.428 54.844 55.300 -0.046 0.000 1.001 161 M CB 1.503 34.089 32.600 -0.023 0.000 1.626 161 M HN 0.141 nan 8.290 nan 0.000 0.442 162 N N 3.563 122.191 118.700 -0.119 0.000 2.240 162 N HA 0.625 5.366 4.740 0.000 0.000 0.302 162 N C -1.544 173.816 175.510 -0.250 0.000 1.106 162 N CA -0.584 52.368 53.050 -0.163 0.000 0.778 162 N CB 2.614 40.991 38.487 -0.183 0.000 1.431 162 N HN 0.553 nan 8.380 nan 0.000 0.479 163 L N 1.805 122.873 121.223 -0.257 0.000 2.317 163 L HA 0.548 4.888 4.340 0.000 0.000 0.281 163 L C -1.057 175.447 176.870 -0.610 0.000 1.024 163 L CA -0.772 53.805 54.840 -0.439 0.000 0.810 163 L CB 1.126 42.986 42.059 -0.331 0.000 1.240 163 L HN 0.284 nan 8.230 nan 0.000 0.427 164 L N 3.633 124.363 121.223 -0.822 0.000 2.410 164 L HA 0.536 4.876 4.340 0.000 0.000 0.270 164 L C -1.046 175.562 176.870 -0.436 0.000 0.983 164 L CA -0.047 54.450 54.840 -0.572 0.000 0.822 164 L CB 1.701 43.403 42.059 -0.595 0.000 1.285 164 L HN 0.235 nan 8.230 nan 0.000 0.409 165 F N 2.428 122.587 119.950 0.348 0.000 2.495 165 F HA 0.611 5.139 4.527 0.000 0.000 0.327 165 F C -2.146 173.817 175.800 0.272 0.000 1.103 165 F CA -2.345 55.837 58.000 0.303 0.000 0.949 165 F CB 1.626 40.709 39.000 0.139 0.000 1.142 165 F HN 0.238 nan 8.300 nan 0.000 0.457 166 P HA 0.179 nan 4.420 nan 0.000 0.276 166 P C 0.149 177.365 177.300 -0.140 0.000 1.235 166 P CA -0.076 62.847 63.100 -0.295 0.000 0.772 166 P CB 0.767 32.315 31.700 -0.253 0.000 0.871 167 G N 2.156 110.816 108.800 -0.233 0.000 2.508 167 G HA2 0.044 4.005 3.960 0.000 0.000 0.278 167 G HA3 0.044 4.005 3.960 0.000 0.000 0.278 167 G C 0.739 175.568 174.900 -0.117 0.000 1.389 167 G CA -0.366 44.668 45.100 -0.111 0.000 1.050 167 G HN 0.444 nan 8.290 nan 0.000 0.522 168 E N -0.200 119.954 120.200 -0.076 0.000 2.085 168 E HA -0.078 4.272 4.350 0.000 0.000 0.194 168 E C 0.419 176.971 176.600 -0.081 0.000 0.994 168 E CA 1.014 57.376 56.400 -0.064 0.000 0.801 168 E CB 0.086 29.761 29.700 -0.042 0.000 0.743 168 E HN 0.511 nan 8.360 nan 0.000 0.453 169 E N 0.575 120.716 120.200 -0.097 0.000 2.202 169 E HA 0.222 4.572 4.350 0.000 0.000 0.272 169 E C -0.911 175.594 176.600 -0.158 0.000 0.951 169 E CA -0.415 55.925 56.400 -0.099 0.000 0.813 169 E CB 1.628 31.286 29.700 -0.070 0.000 1.151 169 E HN 0.006 nan 8.360 nan 0.000 0.398 170 E N 0.143 120.259 120.200 -0.140 0.000 2.414 170 E HA 0.164 4.514 4.350 0.000 0.000 0.263 170 E C 0.697 177.201 176.600 -0.159 0.000 1.000 170 E CA 1.142 57.436 56.400 -0.177 0.000 0.914 170 E CB 0.474 30.112 29.700 -0.104 0.000 0.948 170 E HN 0.769 nan 8.360 nan 0.000 0.444 171 G N 3.414 112.076 108.800 -0.230 0.000 2.217 171 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 171 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 171 G C -0.309 174.490 174.900 -0.169 0.000 0.990 171 G CA -0.013 45.032 45.100 -0.092 0.000 0.627 171 G HN 0.573 nan 8.290 nan 0.000 0.522 172 D N -0.079 120.111 120.400 -0.349 0.000 2.210 172 D HA 0.592 5.232 4.640 0.000 0.000 0.249 172 D C -0.335 175.644 176.300 -0.535 0.000 1.078 172 D CA 0.209 54.055 54.000 -0.256 0.000 0.875 172 D CB 0.697 41.406 40.800 -0.150 0.000 1.175 172 D HN 0.350 nan 8.370 nan 0.000 0.440 173 W N 1.223 122.571 121.300 0.079 0.000 2.900 173 W HA 0.259 4.920 4.660 0.000 0.000 0.336 173 W C 0.214 176.778 176.519 0.075 0.000 1.064 173 W CA -1.044 56.355 57.345 0.090 0.000 1.237 173 W CB 1.553 31.080 29.460 0.111 0.000 1.391 173 W HN -0.006 nan 8.180 nan 0.000 0.468 174 K N 3.013 123.612 120.400 0.331 0.000 2.316 174 K HA 0.125 4.445 4.320 0.000 0.000 0.289 174 K C -0.241 176.502 176.600 0.238 0.000 1.070 174 K CA -0.065 56.382 56.287 0.266 0.000 0.928 174 K CB 0.786 33.462 32.500 0.292 0.000 1.039 174 K HN 0.548 nan 8.250 nan 0.000 0.480 175 E N 5.487 125.773 120.200 0.144 0.000 2.146 175 E HA 0.224 4.574 4.350 0.000 0.000 0.282 175 E C -1.215 175.415 176.600 0.050 0.000 0.989 175 E CA -0.548 55.875 56.400 0.039 0.000 0.799 175 E CB 0.709 30.415 29.700 0.009 0.000 1.088 175 E HN 0.495 nan 8.360 nan 0.000 0.397 176 L N 3.430 124.670 121.223 0.029 0.000 2.376 176 L HA 0.535 4.875 4.340 0.000 0.000 0.275 176 L C -0.315 176.556 176.870 0.003 0.000 0.987 176 L CA -0.907 53.969 54.840 0.060 0.000 0.828 176 L CB 1.890 44.056 42.059 0.178 0.000 1.249 176 L HN 0.556 nan 8.230 nan 0.000 0.409 177 A N 4.641 127.459 122.820 -0.004 0.000 2.366 177 A HA 0.577 4.897 4.320 0.000 0.000 0.272 177 A C -0.198 177.376 177.584 -0.016 0.000 1.135 177 A CA -0.276 51.746 52.037 -0.025 0.000 0.804 177 A CB 0.089 19.072 19.000 -0.028 0.000 1.064 177 A HN 0.669 nan 8.150 nan 0.000 0.499 178 I N 4.692 125.249 120.570 -0.020 0.000 2.416 178 I HA 0.199 4.369 4.170 0.000 0.000 0.288 178 I C -1.593 174.514 176.117 -0.017 0.000 1.051 178 I CA -1.576 59.723 61.300 -0.002 0.000 1.375 178 I CB 1.150 39.154 38.000 0.007 0.000 1.407 178 I HN 0.512 nan 8.210 nan 0.000 0.516 179 P HA 0.023 nan 4.420 nan 0.000 0.268 179 P C -0.465 176.750 177.300 -0.142 0.000 1.205 179 P CA -0.035 62.970 63.100 -0.157 0.000 0.771 179 P CB 0.434 31.965 31.700 -0.282 0.000 0.858 180 E N 0.538 120.619 120.200 -0.198 0.000 2.758 180 E HA 0.157 4.508 4.350 0.000 0.000 0.215 180 E C -0.021 176.510 176.600 -0.115 0.000 0.985 180 E CA -0.487 55.876 56.400 -0.063 0.000 1.102 180 E CB 0.657 30.351 29.700 -0.012 0.000 1.042 180 E HN 0.438 nan 8.360 nan 0.000 0.480 181 Q N 0.500 120.038 119.800 -0.436 0.000 2.309 181 Q HA 0.466 4.806 4.340 0.000 0.000 0.273 181 Q C -1.889 173.699 176.000 -0.688 0.000 1.040 181 Q CA -0.638 54.966 55.803 -0.332 0.000 0.834 181 Q CB 1.579 30.219 28.738 -0.163 0.000 1.345 181 Q HN 0.095 nan 8.270 nan 0.000 0.414 182 F N 0.756 120.711 119.950 0.008 0.000 2.620 182 F HA 0.721 5.248 4.527 0.000 0.000 0.320 182 F C -0.547 175.259 175.800 0.011 0.000 1.069 182 F CA -0.926 57.079 58.000 0.009 0.000 0.953 182 F CB 1.889 40.896 39.000 0.011 0.000 1.322 182 F HN 0.292 nan 8.300 nan 0.000 0.479 183 V N 0.692 120.730 119.914 0.207 0.000 2.680 183 V HA 0.779 4.899 4.120 0.000 0.000 0.309 183 V C -1.042 175.122 176.094 0.117 0.000 1.052 183 V CA -0.093 62.279 62.300 0.119 0.000 0.908 183 V CB 2.187 34.051 31.823 0.068 0.000 1.001 183 V HN 0.828 nan 8.190 nan 0.000 0.431 184 T N 6.559 121.166 114.554 0.089 0.000 2.921 184 T HA 0.540 4.890 4.350 0.000 0.000 0.297 184 T C -1.002 173.742 174.700 0.074 0.000 1.013 184 T CA -0.670 61.476 62.100 0.078 0.000 0.990 184 T CB 1.391 70.302 68.868 0.072 0.000 1.023 184 T HN 0.673 nan 8.240 nan 0.000 0.447 185 K N 1.522 121.967 120.400 0.076 0.000 2.426 185 K HA 0.383 4.703 4.320 0.000 0.000 0.251 185 K C -1.456 175.220 176.600 0.126 0.000 0.941 185 K CA -0.989 55.350 56.287 0.088 0.000 0.808 185 K CB 2.420 34.953 32.500 0.055 0.000 1.265 185 K HN 0.572 nan 8.250 nan 0.000 0.432 186 Y N 2.793 123.100 120.300 0.012 0.000 2.496 186 Y HA 0.017 4.568 4.550 0.000 0.000 0.334 186 Y C 0.044 175.949 175.900 0.009 0.000 1.080 186 Y CA -0.317 57.788 58.100 0.009 0.000 1.355 186 Y CB 0.307 38.772 38.460 0.008 0.000 1.193 186 Y HN 0.458 nan 8.280 nan 0.000 0.523 187 N N 4.794 123.225 118.700 -0.449 0.000 2.415 187 N HA -0.031 4.709 4.740 0.000 0.000 0.246 187 N C 0.749 175.763 175.510 -0.828 0.000 1.078 187 N CA 0.265 53.041 53.050 -0.457 0.000 0.942 187 N CB 1.070 39.413 38.487 -0.240 0.000 1.140 187 N HN 0.880 nan 8.380 nan 0.000 0.501 188 E N 2.005 121.829 120.200 -0.626 0.000 2.047 188 E HA -0.127 4.223 4.350 0.000 0.000 0.191 188 E C 1.606 178.057 176.600 -0.249 0.000 0.987 188 E CA 1.659 57.777 56.400 -0.470 0.000 0.799 188 E CB -0.313 29.331 29.700 -0.095 0.000 0.752 188 E HN 0.800 nan 8.360 nan 0.000 0.449 189 S N -1.264 114.333 115.700 -0.171 0.000 2.653 189 S HA 0.012 4.482 4.470 0.000 0.000 0.233 189 S C 1.463 176.002 174.600 -0.101 0.000 0.970 189 S CA 1.036 59.177 58.200 -0.099 0.000 0.947 189 S CB 0.116 63.274 63.200 -0.071 0.000 0.771 189 S HN 0.143 nan 8.310 nan 0.000 0.538 190 K N -0.341 119.967 120.400 -0.155 0.000 2.603 190 K HA 0.405 4.726 4.320 0.000 0.000 0.216 190 K C 0.777 177.315 176.600 -0.104 0.000 1.562 190 K CA 0.456 56.675 56.287 -0.112 0.000 1.012 190 K CB 0.056 32.492 32.500 -0.108 0.000 1.280 190 K HN 1.086 nan 8.250 nan 0.000 0.620 191 G N 2.046 110.735 108.800 -0.184 0.000 2.338 191 G HA2 -0.265 3.695 3.960 0.000 0.000 0.296 191 G HA3 -0.265 3.695 3.960 0.000 0.000 0.296 191 G C -0.186 174.790 174.900 0.127 0.000 1.040 191 G CA 1.151 46.258 45.100 0.010 0.000 1.004 191 G HN 1.060 nan 8.290 nan 0.000 0.509 192 K N -1.857 118.543 120.400 -0.000 0.000 2.614 192 K HA 0.809 5.129 4.320 0.000 0.000 0.293 192 K C -0.431 176.236 176.600 0.112 0.000 1.045 192 K CA -0.776 55.593 56.287 0.138 0.000 0.880 192 K CB 0.967 33.501 32.500 0.057 0.000 1.552 192 K HN 0.754 nan 8.250 nan 0.000 0.404 193 L N 0.887 122.191 121.223 0.135 0.000 2.343 193 L HA 0.777 5.117 4.340 0.000 0.000 0.275 193 L C 0.523 177.419 176.870 0.044 0.000 1.056 193 L CA -0.240 54.667 54.840 0.111 0.000 0.804 193 L CB 1.528 43.652 42.059 0.107 0.000 1.203 193 L HN 1.112 nan 8.230 nan 0.000 0.440 194 E N 1.689 121.910 120.200 0.035 0.000 2.224 194 E HA 0.630 4.980 4.350 0.000 0.000 0.265 194 E C -1.097 175.526 176.600 0.039 0.000 0.878 194 E CA -0.684 55.729 56.400 0.022 0.000 0.759 194 E CB 1.951 31.654 29.700 0.005 0.000 1.164 194 E HN 0.606 nan 8.360 nan 0.000 0.414 195 S N 1.545 117.267 115.700 0.038 0.000 2.621 195 S HA 0.899 5.369 4.470 0.000 0.000 0.302 195 S C 0.140 174.802 174.600 0.104 0.000 1.093 195 S CA -0.598 57.644 58.200 0.070 0.000 1.017 195 S CB 0.933 64.156 63.200 0.039 0.000 1.077 195 S HN 0.951 nan 8.310 nan 0.000 0.517 196 M N -1.073 118.638 119.600 0.184 0.000 2.682 196 M HA 0.574 5.054 4.480 0.000 0.000 0.272 196 M C -1.416 175.061 176.300 0.295 0.000 1.232 196 M CA -1.095 54.331 55.300 0.209 0.000 0.849 196 M CB 0.899 33.562 32.600 0.104 0.000 1.695 196 M HN 0.244 nan 8.290 nan 0.000 0.481 197 V N 2.150 122.196 119.914 0.220 0.000 2.752 197 V HA 0.026 4.146 4.120 0.000 0.000 0.306 197 V C 0.820 176.851 176.094 -0.105 0.000 1.099 197 V CA 0.533 62.785 62.300 -0.081 0.000 1.240 197 V CB 0.937 32.713 31.823 -0.078 0.000 0.887 197 V HN 0.896 nan 8.190 nan 0.000 0.499 198 S N 0.000 115.566 115.700 -0.224 0.000 2.498 198 S HA 0.000 4.470 4.470 0.000 0.000 0.327 198 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 198 S CB 0.000 63.119 63.200 -0.135 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517