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 1vq8_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 E N 1.464 121.629 120.200 -0.058 0.000 2.384 2 E HA 0.418 4.768 4.350 0.000 0.000 0.266 2 E C -0.250 176.319 176.600 -0.051 0.000 1.012 2 E CA -0.072 56.291 56.400 -0.061 0.000 0.901 2 E CB 1.088 30.730 29.700 -0.096 0.000 0.967 2 E HN 0.617 nan 8.360 nan 0.000 0.435 3 A N 5.244 128.046 122.820 -0.031 0.000 2.587 3 A HA -0.103 4.217 4.320 0.000 0.000 0.235 3 A C 1.108 178.677 177.584 -0.025 0.000 1.044 3 A CA 0.095 52.122 52.037 -0.018 0.000 0.754 3 A CB 0.256 19.249 19.000 -0.011 0.000 0.968 3 A HN 0.939 nan 8.150 nan 0.000 0.509 4 L N 2.413 123.629 121.223 -0.010 0.000 2.027 4 L HA 0.085 4.425 4.340 0.000 0.000 0.206 4 L C 1.868 178.739 176.870 0.001 0.000 1.074 4 L CA 1.913 56.750 54.840 -0.006 0.000 0.745 4 L CB -0.253 41.817 42.059 0.018 0.000 0.898 4 L HN 1.279 nan 8.230 nan 0.000 0.433 5 G N -1.087 107.717 108.800 0.007 0.000 2.168 5 G HA2 -0.077 3.883 3.960 0.000 0.000 0.197 5 G HA3 -0.077 3.883 3.960 0.000 0.000 0.197 5 G C 0.043 174.953 174.900 0.017 0.000 0.997 5 G CA 0.065 45.170 45.100 0.009 0.000 0.658 5 G HN 0.815 nan 8.290 nan 0.000 0.513 6 A N -0.733 122.101 122.820 0.023 0.000 2.610 6 A HA 0.667 4.987 4.320 0.000 0.000 0.291 6 A C -1.597 176.005 177.584 0.030 0.000 1.086 6 A CA -0.405 51.649 52.037 0.028 0.000 0.677 6 A CB 1.186 20.210 19.000 0.040 0.000 1.278 6 A HN 0.092 nan 8.150 nan 0.000 0.414 7 D N 0.938 121.356 120.400 0.029 0.000 2.249 7 D HA 0.497 5.137 4.640 0.000 0.000 0.246 7 D C -0.760 175.562 176.300 0.036 0.000 1.114 7 D CA 0.300 54.318 54.000 0.030 0.000 0.854 7 D CB 1.796 42.610 40.800 0.024 0.000 1.132 7 D HN 0.237 nan 8.370 nan 0.000 0.461 8 V N 2.316 122.253 119.914 0.039 0.000 2.495 8 V HA 0.303 4.423 4.120 0.000 0.000 0.298 8 V C 0.402 176.517 176.094 0.035 0.000 1.031 8 V CA -0.668 61.657 62.300 0.042 0.000 0.871 8 V CB 2.067 33.918 31.823 0.046 0.000 0.988 8 V HN 0.451 nan 8.190 nan 0.000 0.432 9 T N 4.260 118.834 114.554 0.033 0.000 2.781 9 T HA 0.295 4.645 4.350 0.000 0.000 0.305 9 T C -0.067 174.645 174.700 0.020 0.000 1.001 9 T CA -0.341 61.775 62.100 0.026 0.000 0.950 9 T CB 0.594 69.476 68.868 0.024 0.000 0.955 9 T HN 0.686 nan 8.240 nan 0.000 0.471 10 Q N 1.598 121.403 119.800 0.008 0.000 2.269 10 Q HA 0.278 4.618 4.340 0.000 0.000 0.300 10 Q C 1.323 177.317 176.000 -0.010 0.000 1.070 10 Q CA 0.417 56.213 55.803 -0.012 0.000 0.957 10 Q CB 0.269 28.979 28.738 -0.046 0.000 1.131 10 Q HN 0.835 nan 8.270 nan 0.000 0.377 11 G N 2.700 111.496 108.800 -0.007 0.000 3.277 11 G HA2 0.342 4.302 3.960 0.000 0.000 0.243 11 G HA3 0.342 4.302 3.960 0.000 0.000 0.243 11 G C -0.229 174.661 174.900 -0.015 0.000 1.107 11 G CA -0.120 44.978 45.100 -0.003 0.000 0.771 11 G HN 0.398 nan 8.290 nan 0.000 0.544 12 L N -0.222 120.981 121.223 -0.033 0.000 2.350 12 L HA 0.680 5.020 4.340 0.000 0.000 0.260 12 L C -0.600 176.233 176.870 -0.063 0.000 1.015 12 L CA -1.034 53.781 54.840 -0.042 0.000 0.821 12 L CB 2.378 44.410 42.059 -0.045 0.000 1.370 12 L HN 0.037 nan 8.230 nan 0.000 0.416 13 E N -0.076 120.091 120.200 -0.055 0.000 2.445 13 E HA 0.339 4.689 4.350 0.000 0.000 0.273 13 E C -1.449 175.120 176.600 -0.052 0.000 0.961 13 E CA -1.178 55.183 56.400 -0.064 0.000 0.807 13 E CB 2.339 32.014 29.700 -0.041 0.000 1.362 13 E HN 0.326 nan 8.360 nan 0.000 0.453 14 K N 0.182 120.554 120.400 -0.046 0.000 2.484 14 K HA 0.108 4.428 4.320 0.000 0.000 0.280 14 K C 0.669 177.258 176.600 -0.018 0.000 1.013 14 K CA 1.419 57.690 56.287 -0.027 0.000 1.029 14 K CB -0.042 32.451 32.500 -0.011 0.000 0.902 14 K HN 0.765 nan 8.250 nan 0.000 0.481 15 G N 2.154 110.945 108.800 -0.016 0.000 2.217 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 15 G C -0.050 174.841 174.900 -0.015 0.000 0.990 15 G CA 0.192 45.285 45.100 -0.013 0.000 0.627 15 G HN 0.640 nan 8.290 nan 0.000 0.522 16 S N 0.576 116.264 115.700 -0.020 0.000 2.568 16 S HA 0.521 4.991 4.470 0.000 0.000 0.282 16 S C 0.452 175.040 174.600 -0.020 0.000 1.338 16 S CA 0.059 58.247 58.200 -0.020 0.000 1.045 16 S CB 0.987 64.172 63.200 -0.025 0.000 0.873 16 S HN 0.449 nan 8.310 nan 0.000 0.516 17 L N 4.236 125.449 121.223 -0.017 0.000 2.296 17 L HA 0.639 4.979 4.340 0.000 0.000 0.286 17 L C 0.030 176.888 176.870 -0.020 0.000 1.023 17 L CA -0.428 54.401 54.840 -0.017 0.000 0.812 17 L CB 0.613 42.664 42.059 -0.013 0.000 1.223 17 L HN 0.625 nan 8.230 nan 0.000 0.421 18 I N -1.368 119.187 120.570 -0.025 0.000 3.145 18 I HA 0.553 4.723 4.170 0.000 0.000 0.313 18 I C -0.257 175.841 176.117 -0.031 0.000 1.122 18 I CA -0.708 60.574 61.300 -0.029 0.000 0.987 18 I CB 2.309 40.286 38.000 -0.038 0.000 1.236 18 I HN 0.242 nan 8.210 nan 0.000 0.453 19 T N 2.063 116.597 114.554 -0.033 0.000 2.884 19 T HA 0.119 4.469 4.350 0.000 0.000 0.298 19 T C -0.380 174.294 174.700 -0.043 0.000 0.998 19 T CA -0.043 62.037 62.100 -0.033 0.000 1.124 19 T CB 0.484 69.334 68.868 -0.030 0.000 0.931 19 T HN 0.638 nan 8.240 nan 0.000 0.531 20 C N 4.540 123.816 119.300 -0.039 0.000 2.200 20 C HA 0.640 5.100 4.460 0.000 0.000 0.328 20 C C 1.193 176.156 174.990 -0.044 0.000 1.148 20 C CA -0.981 58.010 59.018 -0.046 0.000 1.624 20 C CB -1.933 25.783 27.740 -0.040 0.000 2.167 20 C HN 0.953 nan 8.230 nan 0.000 0.484 21 A N 5.217 128.004 122.820 -0.054 0.000 3.029 21 A HA 0.441 4.761 4.320 0.000 0.000 0.251 21 A C 0.180 177.737 177.584 -0.044 0.000 1.749 21 A CA 0.146 52.153 52.037 -0.049 0.000 1.386 21 A CB -0.657 18.305 19.000 -0.063 0.000 1.043 21 A HN 1.006 nan 8.150 nan 0.000 0.638 22 D N -1.681 118.696 120.400 -0.038 0.000 2.838 22 D HA 0.168 4.808 4.640 0.000 0.000 0.334 22 D C -0.381 175.903 176.300 -0.026 0.000 1.315 22 D CA -0.446 53.534 54.000 -0.033 0.000 0.917 22 D CB 0.085 40.861 40.800 -0.040 0.000 1.435 22 D HN -0.004 nan 8.370 nan 0.000 0.517 23 N N -1.061 117.625 118.700 -0.023 0.000 2.467 23 N HA 0.073 4.813 4.740 0.000 0.000 0.278 23 N C 0.478 175.977 175.510 -0.019 0.000 1.306 23 N CA -0.012 53.027 53.050 -0.019 0.000 0.905 23 N CB -0.006 38.473 38.487 -0.015 0.000 1.236 23 N HN 0.501 nan 8.380 nan 0.000 0.509 24 T N -4.379 110.161 114.554 -0.023 0.000 3.023 24 T HA 0.241 4.591 4.350 0.000 0.000 0.266 24 T C 1.464 176.153 174.700 -0.019 0.000 1.093 24 T CA 1.034 63.120 62.100 -0.023 0.000 1.129 24 T CB -0.130 68.722 68.868 -0.028 0.000 0.899 24 T HN 0.417 nan 8.240 nan 0.000 0.491 25 G N 0.846 109.635 108.800 -0.019 0.000 2.211 25 G HA2 0.103 4.063 3.960 0.000 0.000 0.201 25 G HA3 0.103 4.063 3.960 0.000 0.000 0.201 25 G C 0.165 175.055 174.900 -0.017 0.000 0.997 25 G CA -0.239 44.851 45.100 -0.016 0.000 0.652 25 G HN 1.078 nan 8.290 nan 0.000 0.500 26 A N 0.233 123.041 122.820 -0.020 0.000 2.274 26 A HA 0.823 5.143 4.320 0.000 0.000 0.309 26 A C 1.080 178.651 177.584 -0.022 0.000 1.226 26 A CA 0.152 52.176 52.037 -0.021 0.000 0.853 26 A CB 0.588 19.573 19.000 -0.026 0.000 1.146 26 A HN 0.330 nan 8.150 nan 0.000 0.518 27 R N 0.818 121.307 120.500 -0.019 0.000 2.123 27 R HA 0.144 4.484 4.340 0.000 0.000 0.209 27 R C 0.341 176.629 176.300 -0.020 0.000 1.078 27 R CA 0.647 56.736 56.100 -0.018 0.000 1.028 27 R CB 0.394 30.685 30.300 -0.014 0.000 0.939 27 R HN 0.843 nan 8.270 nan 0.000 0.463 28 E N 0.867 121.055 120.200 -0.019 0.000 2.248 28 E HA 0.390 4.740 4.350 0.000 0.000 0.267 28 E C -1.383 175.204 176.600 -0.022 0.000 0.877 28 E CA -0.419 55.969 56.400 -0.020 0.000 0.759 28 E CB 1.489 31.179 29.700 -0.016 0.000 1.182 28 E HN -0.023 nan 8.360 nan 0.000 0.418 29 L N 3.235 124.443 121.223 -0.026 0.000 2.342 29 L HA 0.563 4.903 4.340 0.000 0.000 0.271 29 L C -0.330 176.524 176.870 -0.025 0.000 1.008 29 L CA -0.983 53.840 54.840 -0.028 0.000 0.818 29 L CB 1.940 43.977 42.059 -0.036 0.000 1.296 29 L HN 0.423 nan 8.230 nan 0.000 0.427 30 K N 1.663 122.049 120.400 -0.022 0.000 2.323 30 K HA 0.512 4.832 4.320 0.000 0.000 0.259 30 K C -1.215 175.373 176.600 -0.021 0.000 0.947 30 K CA -0.611 55.664 56.287 -0.020 0.000 0.819 30 K CB 2.034 34.526 32.500 -0.015 0.000 1.109 30 K HN 0.369 nan 8.250 nan 0.000 0.429 31 V N 6.738 126.637 119.914 -0.024 0.000 2.508 31 V HA 0.079 4.199 4.120 0.000 0.000 0.281 31 V C 1.194 177.278 176.094 -0.017 0.000 1.041 31 V CA 0.208 62.493 62.300 -0.025 0.000 1.016 31 V CB 0.786 32.589 31.823 -0.034 0.000 0.984 31 V HN 0.826 nan 8.190 nan 0.000 0.478 32 I N 2.190 122.754 120.570 -0.010 0.000 3.300 32 I HA 0.149 4.319 4.170 0.000 0.000 0.279 32 I C 0.782 176.903 176.117 0.007 0.000 1.172 32 I CA 0.664 61.964 61.300 -0.001 0.000 1.431 32 I CB 0.627 38.628 38.000 0.003 0.000 1.240 32 I HN 0.608 nan 8.210 nan 0.000 0.453 33 S N -0.413 115.293 115.700 0.011 0.000 2.596 33 S HA 0.541 5.011 4.470 0.000 0.000 0.270 33 S C -0.871 173.746 174.600 0.030 0.000 1.155 33 S CA -0.516 57.701 58.200 0.028 0.000 0.827 33 S CB 3.052 66.279 63.200 0.046 0.000 1.130 33 S HN -0.179 nan 8.310 nan 0.000 0.467 34 V N 2.265 122.207 119.914 0.047 0.000 2.378 34 V HA 0.339 4.459 4.120 0.000 0.000 0.288 34 V C -0.253 175.924 176.094 0.137 0.000 1.016 34 V CA -0.667 61.668 62.300 0.058 0.000 0.840 34 V CB 0.993 32.788 31.823 -0.047 0.000 0.994 34 V HN 0.963 nan 8.190 nan 0.000 0.431 35 H N 3.763 122.871 119.070 0.063 0.000 3.094 35 H HA 0.337 4.893 4.556 0.000 0.000 0.320 35 H C 1.364 176.756 175.328 0.106 0.000 1.000 35 H CA 1.945 58.038 56.048 0.076 0.000 1.413 35 H CB 0.637 30.439 29.762 0.067 0.000 1.405 35 H HN 1.037 nan 8.280 nan 0.000 0.586 36 G N 3.035 111.596 108.800 -0.400 0.000 2.189 36 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 36 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 36 G C 0.034 174.930 174.900 -0.006 0.000 0.975 36 G CA 0.582 45.559 45.100 -0.205 0.000 0.644 36 G HN 0.753 nan 8.290 nan 0.000 0.537 37 Y N 1.326 121.586 120.300 -0.067 0.000 2.301 37 Y HA 0.591 5.141 4.550 0.000 0.000 0.325 37 Y C 0.306 176.187 175.900 -0.032 0.000 1.203 37 Y CA -0.225 57.857 58.100 -0.029 0.000 1.255 37 Y CB 1.739 40.196 38.460 -0.005 0.000 1.232 37 Y HN 0.333 nan 8.280 nan 0.000 0.501 38 S N 4.100 119.296 115.700 -0.840 0.000 2.689 38 S HA 0.586 5.056 4.470 0.000 0.000 0.274 38 S C -0.171 173.884 174.600 -0.908 0.000 1.176 38 S CA -0.116 57.728 58.200 -0.594 0.000 1.014 38 S CB 0.141 63.160 63.200 -0.300 0.000 1.071 38 S HN 1.147 nan 8.310 nan 0.000 0.478 39 G N 1.872 110.299 108.800 -0.621 0.000 3.137 39 G HA2 0.647 4.607 3.960 0.000 0.000 0.163 39 G HA3 0.647 4.607 3.960 0.000 0.000 0.163 39 G C -0.073 174.751 174.900 -0.126 0.000 1.602 39 G CA 0.015 44.926 45.100 -0.315 0.000 1.067 39 G HN 0.836 nan 8.290 nan 0.000 0.568 40 T N -1.334 113.208 114.554 -0.019 0.000 2.821 40 T HA 0.405 4.755 4.350 0.000 0.000 0.306 40 T C -0.858 173.848 174.700 0.010 0.000 1.313 40 T CA -0.650 61.442 62.100 -0.013 0.000 1.012 40 T CB 1.464 70.328 68.868 -0.007 0.000 1.298 40 T HN 0.503 nan 8.240 nan 0.000 0.502 41 K N 2.335 122.737 120.400 0.003 0.000 2.543 41 K HA -0.093 4.227 4.320 0.000 0.000 0.279 41 K C 0.387 176.998 176.600 0.017 0.000 1.001 41 K CA 0.898 57.190 56.287 0.009 0.000 1.088 41 K CB -0.015 32.487 32.500 0.004 0.000 0.863 41 K HN 0.685 nan 8.250 nan 0.000 0.488 42 N N 0.794 119.506 118.700 0.020 0.000 2.955 42 N HA -0.241 4.499 4.740 0.000 0.000 0.230 42 N C -0.306 175.222 175.510 0.031 0.000 0.891 42 N CA 1.261 54.325 53.050 0.022 0.000 1.002 42 N CB -0.888 37.609 38.487 0.017 0.000 1.063 42 N HN 0.722 nan 8.380 nan 0.000 0.601 43 R N 1.820 122.347 120.500 0.044 0.000 2.298 43 R HA 0.326 4.666 4.340 0.000 0.000 0.310 43 R C 0.181 176.528 176.300 0.078 0.000 1.068 43 R CA -0.342 55.797 56.100 0.064 0.000 0.957 43 R CB 0.371 30.724 30.300 0.087 0.000 1.003 43 R HN 0.113 nan 8.270 nan 0.000 0.454 44 L N 7.219 128.476 121.223 0.055 0.000 2.410 44 L HA 0.283 4.623 4.340 0.000 0.000 0.273 44 L C -1.659 175.235 176.870 0.040 0.000 1.144 44 L CA -2.023 52.841 54.840 0.041 0.000 0.863 44 L CB 0.544 42.611 42.059 0.014 0.000 1.140 44 L HN 0.510 nan 8.230 nan 0.000 0.463 45 P HA 0.039 nan 4.420 nan 0.000 0.263 45 P C -1.039 176.105 177.300 -0.260 0.000 1.195 45 P CA -0.010 63.054 63.100 -0.060 0.000 0.762 45 P CB 0.405 32.132 31.700 0.045 0.000 0.799 46 K N 2.002 122.092 120.400 -0.517 0.000 2.208 46 K HA 0.863 5.183 4.320 0.000 0.000 0.247 46 K C -1.027 175.343 176.600 -0.385 0.000 0.953 46 K CA -1.147 54.933 56.287 -0.345 0.000 0.837 46 K CB 2.156 34.529 32.500 -0.211 0.000 1.131 46 K HN 0.376 nan 8.250 nan 0.000 0.431 47 A N 1.157 123.857 122.820 -0.199 0.000 2.498 47 A HA 0.850 5.170 4.320 0.000 0.000 0.298 47 A C -0.759 176.783 177.584 -0.071 0.000 1.075 47 A CA -0.369 51.587 52.037 -0.134 0.000 0.714 47 A CB 1.991 20.929 19.000 -0.103 0.000 1.299 47 A HN 0.934 nan 8.150 nan 0.000 0.407 48 G N -0.527 108.251 108.800 -0.037 0.000 2.827 48 G HA2 0.540 4.500 3.960 0.000 0.000 0.296 48 G HA3 0.540 4.500 3.960 0.000 0.000 0.296 48 G C -0.866 174.037 174.900 0.005 0.000 1.362 48 G CA -0.939 44.154 45.100 -0.012 0.000 0.809 48 G HN 0.807 nan 8.290 nan 0.000 0.522 49 L N 0.942 122.175 121.223 0.016 0.000 2.615 49 L HA 0.202 4.542 4.340 0.000 0.000 0.284 49 L C 1.763 178.668 176.870 0.058 0.000 1.237 49 L CA 2.007 56.861 54.840 0.023 0.000 0.905 49 L CB 0.379 42.469 42.059 0.050 0.000 1.149 49 L HN 1.447 nan 8.230 nan 0.000 0.499 50 G N 2.095 110.947 108.800 0.087 0.000 2.253 50 G HA2 -0.233 3.727 3.960 0.000 0.000 0.251 50 G HA3 -0.233 3.727 3.960 0.000 0.000 0.251 50 G C 0.207 175.246 174.900 0.232 0.000 0.998 50 G CA -0.037 45.174 45.100 0.184 0.000 0.621 50 G HN 0.619 nan 8.290 nan 0.000 0.524 51 D N 0.768 121.244 120.400 0.127 0.000 2.341 51 D HA 0.435 5.075 4.640 0.000 0.000 0.245 51 D C 0.452 176.806 176.300 0.090 0.000 1.106 51 D CA 0.161 54.236 54.000 0.124 0.000 0.905 51 D CB 1.306 42.143 40.800 0.061 0.000 1.202 51 D HN 0.413 nan 8.370 nan 0.000 0.426 52 K N 1.990 122.461 120.400 0.119 0.000 2.183 52 K HA 0.508 4.828 4.320 0.000 0.000 0.274 52 K C -0.448 176.177 176.600 0.041 0.000 1.009 52 K CA -0.552 55.738 56.287 0.006 0.000 0.888 52 K CB 0.633 33.125 32.500 -0.013 0.000 1.078 52 K HN 0.479 nan 8.250 nan 0.000 0.459 53 I N -0.570 119.989 120.570 -0.017 0.000 2.828 53 I HA 0.431 4.601 4.170 0.000 0.000 0.302 53 I C -0.712 175.401 176.117 -0.007 0.000 1.101 53 I CA -0.890 60.413 61.300 0.005 0.000 1.031 53 I CB 2.361 40.348 38.000 -0.021 0.000 1.231 53 I HN 0.335 nan 8.210 nan 0.000 0.427 54 T N 3.499 118.062 114.554 0.014 0.000 2.845 54 T HA 0.630 4.980 4.350 0.000 0.000 0.288 54 T C -0.188 174.507 174.700 -0.009 0.000 0.980 54 T CA -0.282 61.822 62.100 0.006 0.000 1.071 54 T CB 1.583 70.465 68.868 0.024 0.000 0.941 54 T HN 0.427 nan 8.240 nan 0.000 0.487 55 V N 2.140 122.043 119.914 -0.018 0.000 3.130 55 V HA 0.783 4.903 4.120 0.000 0.000 0.310 55 V C -0.330 175.753 176.094 -0.018 0.000 1.158 55 V CA -0.998 61.289 62.300 -0.022 0.000 1.029 55 V CB 2.509 34.312 31.823 -0.033 0.000 1.057 55 V HN 0.972 nan 8.190 nan 0.000 0.436 56 S N 1.001 116.691 115.700 -0.017 0.000 2.513 56 S HA 0.718 5.188 4.470 0.000 0.000 0.299 56 S C -0.974 173.616 174.600 -0.017 0.000 1.087 56 S CA -0.643 57.549 58.200 -0.014 0.000 1.012 56 S CB 1.782 64.976 63.200 -0.010 0.000 1.044 56 S HN 0.526 nan 8.310 nan 0.000 0.485 57 V N 4.353 124.257 119.914 -0.016 0.000 2.389 57 V HA 0.220 4.340 4.120 0.000 0.000 0.264 57 V C 1.182 177.267 176.094 -0.014 0.000 1.049 57 V CA -0.080 62.210 62.300 -0.017 0.000 0.932 57 V CB 0.196 32.009 31.823 -0.017 0.000 1.011 57 V HN 1.131 nan 8.190 nan 0.000 0.475 58 T N 3.954 118.499 114.554 -0.014 0.000 2.894 58 T HA 0.094 4.444 4.350 0.000 0.000 0.258 58 T C 0.667 175.360 174.700 -0.011 0.000 1.043 58 T CA 0.984 63.077 62.100 -0.012 0.000 1.141 58 T CB 0.088 68.949 68.868 -0.012 0.000 0.873 58 T HN 0.513 nan 8.240 nan 0.000 0.449 59 K N 0.076 120.469 120.400 -0.012 0.000 2.427 59 K HA 0.605 4.925 4.320 0.000 0.000 0.252 59 K C -0.290 176.302 176.600 -0.013 0.000 0.931 59 K CA -0.636 55.644 56.287 -0.011 0.000 0.793 59 K CB 2.552 35.045 32.500 -0.011 0.000 1.211 59 K HN 0.293 nan 8.250 nan 0.000 0.426 60 G N 0.247 109.040 108.800 -0.011 0.000 2.351 60 G HA2 0.015 3.975 3.960 0.000 0.000 0.279 60 G HA3 0.015 3.975 3.960 0.000 0.000 0.279 60 G C -0.951 173.942 174.900 -0.010 0.000 1.297 60 G CA -0.712 44.381 45.100 -0.012 0.000 0.886 60 G HN 0.552 nan 8.290 nan 0.000 0.493 61 T N -0.229 114.319 114.554 -0.010 0.000 2.918 61 T HA 0.494 4.844 4.350 0.000 0.000 0.302 61 T C -1.249 173.445 174.700 -0.009 0.000 1.045 61 T CA -0.366 61.729 62.100 -0.009 0.000 1.114 61 T CB 1.634 70.496 68.868 -0.009 0.000 0.965 61 T HN 0.201 nan 8.240 nan 0.000 0.540 62 P HA -0.178 nan 4.420 nan 0.000 0.217 62 P C 1.645 178.941 177.300 -0.007 0.000 1.158 62 P CA 1.204 64.300 63.100 -0.007 0.000 0.887 62 P CB 0.075 31.772 31.700 -0.006 0.000 0.792 63 E N -1.509 118.687 120.200 -0.007 0.000 2.153 63 E HA -0.133 4.217 4.350 0.000 0.000 0.194 63 E C 1.880 178.474 176.600 -0.009 0.000 0.988 63 E CA 1.133 57.529 56.400 -0.008 0.000 0.811 63 E CB -0.491 29.205 29.700 -0.008 0.000 0.746 63 E HN 0.281 nan 8.360 nan 0.000 0.466 64 M N 0.208 119.802 119.600 -0.010 0.000 2.248 64 M HA 0.022 4.502 4.480 0.000 0.000 0.265 64 M C 0.984 177.277 176.300 -0.012 0.000 1.079 64 M CA 0.496 55.788 55.300 -0.013 0.000 1.150 64 M CB -0.589 32.002 32.600 -0.015 0.000 1.366 64 M HN -0.111 nan 8.290 nan 0.000 0.433 65 R N 0.895 121.389 120.500 -0.011 0.000 2.587 65 R HA -0.126 4.214 4.340 0.000 0.000 0.268 65 R C 0.594 176.888 176.300 -0.009 0.000 0.978 65 R CA 0.640 56.734 56.100 -0.010 0.000 1.097 65 R CB 0.196 30.490 30.300 -0.008 0.000 0.917 65 R HN 0.321 nan 8.270 nan 0.000 0.414 66 R N -0.153 120.341 120.500 -0.009 0.000 3.953 66 R HA -0.264 4.076 4.340 0.000 0.000 0.448 66 R C -0.318 175.978 176.300 -0.008 0.000 1.016 66 R CA 1.400 57.495 56.100 -0.008 0.000 1.398 66 R CB -0.938 29.359 30.300 -0.006 0.000 2.021 66 R HN 0.696 nan 8.270 nan 0.000 0.538 67 Q N 0.950 120.744 119.800 -0.010 0.000 2.352 67 Q HA 0.270 4.610 4.340 0.000 0.000 0.260 67 Q C -0.327 175.666 176.000 -0.011 0.000 0.976 67 Q CA 0.099 55.896 55.803 -0.010 0.000 0.881 67 Q CB 1.345 30.076 28.738 -0.012 0.000 1.235 67 Q HN -0.054 nan 8.270 nan 0.000 0.419 68 V N 5.444 125.353 119.914 -0.009 0.000 2.333 68 V HA 0.358 4.478 4.120 0.000 0.000 0.274 68 V C -0.081 176.006 176.094 -0.011 0.000 1.028 68 V CA -0.161 62.134 62.300 -0.009 0.000 0.851 68 V CB 0.311 32.133 31.823 -0.003 0.000 1.000 68 V HN 0.560 nan 8.190 nan 0.000 0.456 69 L N 3.433 124.645 121.223 -0.017 0.000 2.303 69 L HA 0.663 5.003 4.340 0.000 0.000 0.256 69 L C -0.076 176.775 176.870 -0.031 0.000 1.034 69 L CA -0.893 53.932 54.840 -0.025 0.000 0.832 69 L CB 2.324 44.364 42.059 -0.031 0.000 1.403 69 L HN 0.425 nan 8.230 nan 0.000 0.419 70 E N 0.141 120.315 120.200 -0.043 0.000 2.283 70 E HA 0.732 5.082 4.350 0.000 0.000 0.271 70 E C -0.869 175.676 176.600 -0.091 0.000 1.031 70 E CA -0.431 55.933 56.400 -0.060 0.000 0.868 70 E CB 2.068 31.726 29.700 -0.070 0.000 1.094 70 E HN 0.626 nan 8.360 nan 0.000 0.401 71 A N 1.545 124.296 122.820 -0.116 0.000 2.588 71 A HA 0.651 4.971 4.320 0.000 0.000 0.290 71 A C -1.576 175.878 177.584 -0.216 0.000 1.136 71 A CA -0.582 51.363 52.037 -0.153 0.000 0.681 71 A CB 1.539 20.472 19.000 -0.112 0.000 1.282 71 A HN 0.320 nan 8.150 nan 0.000 0.421 72 V N 0.558 120.314 119.914 -0.263 0.000 2.638 72 V HA 0.431 4.551 4.120 0.000 0.000 0.306 72 V C -0.434 175.541 176.094 -0.199 0.000 1.052 72 V CA -0.623 61.478 62.300 -0.333 0.000 0.885 72 V CB 1.767 33.185 31.823 -0.675 0.000 0.999 72 V HN 0.750 nan 8.190 nan 0.000 0.424 73 V N 5.709 125.548 119.914 -0.126 0.000 2.470 73 V HA 0.144 4.264 4.120 0.000 0.000 0.276 73 V C 0.825 176.856 176.094 -0.105 0.000 1.040 73 V CA 0.247 62.488 62.300 -0.099 0.000 1.008 73 V CB 1.225 33.010 31.823 -0.063 0.000 0.990 73 V HN 0.725 nan 8.190 nan 0.000 0.477 74 V N 5.005 124.828 119.914 -0.153 0.000 3.635 74 V HA 0.287 4.407 4.120 0.000 0.000 0.266 74 V C 0.705 176.563 176.094 -0.392 0.000 1.316 74 V CA 0.565 62.747 62.300 -0.196 0.000 1.060 74 V CB -0.020 31.700 31.823 -0.171 0.000 0.820 74 V HN 0.862 nan 8.190 nan 0.000 0.447 75 R N 0.668 120.920 120.500 -0.413 0.000 2.643 75 R HA 0.655 4.995 4.340 0.000 0.000 0.269 75 R C -1.434 174.697 176.300 -0.281 0.000 1.037 75 R CA -0.544 55.135 56.100 -0.701 0.000 0.894 75 R CB 2.286 32.164 30.300 -0.703 0.000 1.238 75 R HN 0.400 nan 8.270 nan 0.000 0.459 76 Q N 0.697 120.440 119.800 -0.096 0.000 2.435 76 Q HA 0.439 4.779 4.340 0.000 0.000 0.282 76 Q C -0.426 175.681 176.000 0.178 0.000 1.020 76 Q CA -1.065 54.768 55.803 0.050 0.000 0.820 76 Q CB 2.149 30.909 28.738 0.037 0.000 1.436 76 Q HN 0.487 nan 8.270 nan 0.000 0.395 77 R N 0.237 120.803 120.500 0.109 0.000 2.119 77 R HA 0.048 4.388 4.340 0.000 0.000 0.222 77 R C 0.168 176.517 176.300 0.081 0.000 1.088 77 R CA 0.547 56.709 56.100 0.103 0.000 0.984 77 R CB 0.042 30.378 30.300 0.061 0.000 0.884 77 R HN 0.419 nan 8.270 nan 0.000 0.447 78 K N 2.119 122.559 120.400 0.067 0.000 2.368 78 K HA 0.105 4.425 4.320 0.000 0.000 0.282 78 K C -2.445 174.194 176.600 0.065 0.000 1.035 78 K CA -2.050 54.267 56.287 0.050 0.000 0.973 78 K CB 0.668 33.189 32.500 0.036 0.000 0.957 78 K HN -0.236 nan 8.250 nan 0.000 0.474 79 P HA 0.072 nan 4.420 nan 0.000 0.270 79 P C -0.707 176.621 177.300 0.046 0.000 1.227 79 P CA -0.005 63.116 63.100 0.035 0.000 0.788 79 P CB 0.344 32.052 31.700 0.012 0.000 0.926 80 I N -2.537 118.060 120.570 0.045 0.000 2.969 80 I HA 0.695 4.865 4.170 0.000 0.000 0.307 80 I C -0.776 175.358 176.117 0.029 0.000 1.149 80 I CA -1.506 59.824 61.300 0.050 0.000 1.008 80 I CB 2.879 40.927 38.000 0.080 0.000 1.232 80 I HN 0.100 nan 8.210 nan 0.000 0.435 81 R N 3.137 123.653 120.500 0.027 0.000 2.445 81 R HA 0.581 4.921 4.340 0.000 0.000 0.308 81 R C -0.910 175.401 176.300 0.018 0.000 0.961 81 R CA -0.670 55.440 56.100 0.017 0.000 0.862 81 R CB 1.619 31.927 30.300 0.014 0.000 1.144 81 R HN 0.766 nan 8.270 nan 0.000 0.447 82 R N 3.917 124.424 120.500 0.012 0.000 2.573 82 R HA 0.245 4.585 4.340 0.000 0.000 0.272 82 R C -1.745 174.560 176.300 0.009 0.000 1.009 82 R CA -1.991 54.117 56.100 0.013 0.000 1.059 82 R CB 0.971 31.277 30.300 0.009 0.000 1.112 82 R HN 0.468 nan 8.270 nan 0.000 0.517 83 P HA -0.245 nan 4.420 nan 0.000 0.218 83 P C 0.440 177.743 177.300 0.004 0.000 1.150 83 P CA 1.476 64.580 63.100 0.007 0.000 0.841 83 P CB 0.097 31.801 31.700 0.006 0.000 0.784 84 D N -2.206 118.196 120.400 0.003 0.000 2.328 84 D HA 0.030 4.670 4.640 0.000 0.000 0.226 84 D C 1.443 177.742 176.300 -0.001 0.000 1.066 84 D CA 0.791 54.791 54.000 0.000 0.000 0.861 84 D CB -0.463 40.337 40.800 -0.001 0.000 0.912 84 D HN 0.255 nan 8.370 nan 0.000 0.521 85 G N 0.133 108.933 108.800 0.000 0.000 2.284 85 G HA2 -0.275 3.685 3.960 0.000 0.000 0.230 85 G HA3 -0.275 3.685 3.960 0.000 0.000 0.230 85 G C 0.572 175.470 174.900 -0.004 0.000 1.021 85 G CA 0.300 45.400 45.100 -0.001 0.000 0.619 85 G HN 0.471 nan 8.290 nan 0.000 0.510 86 T N 3.576 118.126 114.554 -0.007 0.000 2.932 86 T HA 0.490 4.840 4.350 0.000 0.000 0.312 86 T C 0.624 175.315 174.700 -0.014 0.000 1.071 86 T CA 0.083 62.175 62.100 -0.013 0.000 1.128 86 T CB 0.971 69.828 68.868 -0.018 0.000 0.984 86 T HN 0.370 nan 8.240 nan 0.000 0.549 87 R N 1.323 121.810 120.500 -0.021 0.000 2.598 87 R HA 0.684 5.024 4.340 0.000 0.000 0.279 87 R C -0.880 175.392 176.300 -0.047 0.000 0.984 87 R CA -0.736 55.351 56.100 -0.022 0.000 0.999 87 R CB 1.303 31.593 30.300 -0.017 0.000 1.114 87 R HN 0.403 nan 8.270 nan 0.000 0.493 88 V N 2.492 122.372 119.914 -0.055 0.000 2.577 88 V HA 0.445 4.565 4.120 0.000 0.000 0.303 88 V C -0.400 175.603 176.094 -0.151 0.000 1.042 88 V CA -0.896 61.323 62.300 -0.134 0.000 0.872 88 V CB 2.072 33.814 31.823 -0.135 0.000 0.998 88 V HN 0.752 nan 8.190 nan 0.000 0.423 89 K N 3.245 123.494 120.400 -0.251 0.000 2.469 89 K HA 0.787 5.107 4.320 0.000 0.000 0.254 89 K C -1.650 174.752 176.600 -0.331 0.000 0.939 89 K CA -0.711 55.480 56.287 -0.159 0.000 0.812 89 K CB 2.385 34.860 32.500 -0.040 0.000 1.301 89 K HN 0.284 nan 8.250 nan 0.000 0.433 90 F N 0.613 120.564 119.950 0.002 0.000 2.461 90 F HA 0.261 4.788 4.527 -0.000 0.000 0.332 90 F C 1.830 177.630 175.800 -0.000 0.000 1.073 90 F CA -0.838 57.162 58.000 0.001 0.000 1.017 90 F CB 1.026 40.027 39.000 0.001 0.000 1.301 90 F HN 0.746 nan 8.300 nan 0.000 0.492 91 E N 0.335 120.660 120.200 0.209 0.000 2.285 91 E HA -0.094 4.256 4.350 0.000 0.000 0.194 91 E C -0.500 176.155 176.600 0.092 0.000 0.997 91 E CA 0.904 57.369 56.400 0.108 0.000 0.845 91 E CB -0.100 29.650 29.700 0.083 0.000 0.782 91 E HN 0.770 nan 8.360 nan 0.000 0.491 92 D N -1.273 119.194 120.400 0.111 0.000 2.759 92 D HA 0.143 4.783 4.640 0.000 0.000 0.321 92 D C -0.781 175.538 176.300 0.032 0.000 1.267 92 D CA -0.731 53.302 54.000 0.055 0.000 0.933 92 D CB -0.050 40.767 40.800 0.028 0.000 1.431 92 D HN -0.207 nan 8.370 nan 0.000 0.504 93 N N -0.594 118.104 118.700 -0.003 0.000 2.408 93 N HA 0.682 5.422 4.740 0.000 0.000 0.280 93 N C -0.974 174.502 175.510 -0.057 0.000 1.002 93 N CA -0.380 52.651 53.050 -0.033 0.000 0.907 93 N CB 1.802 40.277 38.487 -0.021 0.000 1.161 93 N HN 0.662 nan 8.380 nan 0.000 0.488 94 A N 0.691 123.453 122.820 -0.096 0.000 2.572 94 A HA 0.897 5.217 4.320 0.000 0.000 0.295 94 A C -1.412 176.104 177.584 -0.113 0.000 1.072 94 A CA -0.620 51.359 52.037 -0.097 0.000 0.691 94 A CB 1.640 20.579 19.000 -0.101 0.000 1.291 94 A HN 0.677 nan 8.150 nan 0.000 0.404 95 A N 0.061 122.823 122.820 -0.098 0.000 2.527 95 A HA 0.827 5.147 4.320 0.000 0.000 0.293 95 A C -1.414 176.108 177.584 -0.104 0.000 1.117 95 A CA -0.557 51.415 52.037 -0.109 0.000 0.723 95 A CB 1.492 20.433 19.000 -0.098 0.000 1.313 95 A HN 1.542 nan 8.150 nan 0.000 0.411 96 V N 1.758 121.597 119.914 -0.124 0.000 2.487 96 V HA 0.334 4.454 4.120 0.000 0.000 0.298 96 V C -0.137 175.883 176.094 -0.124 0.000 1.028 96 V CA -0.317 61.915 62.300 -0.114 0.000 0.860 96 V CB 1.482 33.234 31.823 -0.119 0.000 0.991 96 V HN 0.750 nan 8.190 nan 0.000 0.427 97 I N 4.603 125.116 120.570 -0.095 0.000 2.648 97 I HA 0.198 4.368 4.170 0.000 0.000 0.284 97 I C -0.030 176.025 176.117 -0.102 0.000 1.153 97 I CA 0.582 61.828 61.300 -0.091 0.000 1.426 97 I CB 1.005 38.966 38.000 -0.064 0.000 1.381 97 I HN 0.311 nan 8.210 nan 0.000 0.571 98 V N 5.468 125.313 119.914 -0.115 0.000 3.040 98 V HA 0.310 4.430 4.120 0.000 0.000 0.312 98 V C -0.729 175.314 176.094 -0.085 0.000 1.115 98 V CA -0.557 61.672 62.300 -0.118 0.000 0.998 98 V CB 2.546 34.251 31.823 -0.198 0.000 1.042 98 V HN 0.939 nan 8.190 nan 0.000 0.433 99 D N 0.998 121.360 120.400 -0.063 0.000 2.539 99 D HA 0.219 4.859 4.640 0.000 0.000 0.276 99 D C 0.881 177.158 176.300 -0.039 0.000 1.206 99 D CA -0.238 53.736 54.000 -0.043 0.000 1.081 99 D CB 0.477 41.260 40.800 -0.028 0.000 1.142 99 D HN 0.500 nan 8.370 nan 0.000 0.595 100 E N -1.209 118.976 120.200 -0.024 0.000 2.273 100 E HA -0.175 4.175 4.350 0.000 0.000 0.198 100 E C 0.574 177.167 176.600 -0.011 0.000 1.002 100 E CA 0.863 57.252 56.400 -0.017 0.000 0.828 100 E CB -0.019 29.677 29.700 -0.007 0.000 0.747 100 E HN 0.337 nan 8.360 nan 0.000 0.491 101 N N 0.116 118.813 118.700 -0.006 0.000 2.236 101 N HA -0.002 4.738 4.740 0.000 0.000 0.196 101 N C -0.490 175.035 175.510 0.024 0.000 1.114 101 N CA 0.296 53.351 53.050 0.009 0.000 0.859 101 N CB 0.796 39.289 38.487 0.009 0.000 0.982 101 N HN 0.157 nan 8.380 nan 0.000 0.493 102 E N 0.055 120.256 120.200 0.002 0.000 3.303 102 E HA -0.116 4.234 4.350 0.000 0.000 0.302 102 E C -1.172 175.429 176.600 0.001 0.000 0.902 102 E CA 0.415 56.817 56.400 0.004 0.000 1.042 102 E CB -1.217 28.570 29.700 0.145 0.000 1.528 102 E HN 0.309 nan 8.360 nan 0.000 0.424 103 D N 1.739 122.134 120.400 -0.009 0.000 2.225 103 D HA 0.180 4.820 4.640 0.000 0.000 0.248 103 D C -2.112 174.168 176.300 -0.034 0.000 1.096 103 D CA -1.555 52.440 54.000 -0.008 0.000 0.863 103 D CB 1.031 41.830 40.800 -0.002 0.000 1.156 103 D HN -0.078 nan 8.370 nan 0.000 0.450 104 P HA -0.020 nan 4.420 nan 0.000 0.263 104 P C 0.649 177.926 177.300 -0.038 0.000 1.195 104 P CA -0.012 63.059 63.100 -0.050 0.000 0.762 104 P CB 1.134 32.809 31.700 -0.041 0.000 0.799 105 R N 3.089 123.563 120.500 -0.044 0.000 2.115 105 R HA -0.032 4.308 4.340 0.000 0.000 0.230 105 R C 1.304 177.587 176.300 -0.028 0.000 1.111 105 R CA 1.275 57.355 56.100 -0.034 0.000 0.976 105 R CB -0.459 29.819 30.300 -0.037 0.000 0.870 105 R HN 0.625 nan 8.270 nan 0.000 0.445 106 G N -1.388 107.394 108.800 -0.031 0.000 2.588 106 G HA2 0.060 4.020 3.960 0.000 0.000 0.278 106 G HA3 0.060 4.020 3.960 0.000 0.000 0.278 106 G C 0.166 175.053 174.900 -0.020 0.000 1.307 106 G CA -0.224 44.861 45.100 -0.025 0.000 1.016 106 G HN 0.157 nan 8.290 nan 0.000 0.503 107 T N -0.436 114.108 114.554 -0.016 0.000 2.971 107 T HA 0.251 4.601 4.350 0.000 0.000 0.252 107 T C 0.276 174.969 174.700 -0.011 0.000 1.022 107 T CA 0.453 62.545 62.100 -0.012 0.000 0.980 107 T CB 0.009 68.871 68.868 -0.010 0.000 1.044 107 T HN 0.552 nan 8.240 nan 0.000 0.501 108 E N 0.698 120.890 120.200 -0.013 0.000 2.331 108 E HA 0.480 4.830 4.350 0.000 0.000 0.275 108 E C -1.393 175.197 176.600 -0.016 0.000 0.895 108 E CA -0.582 55.811 56.400 -0.012 0.000 0.753 108 E CB 2.478 32.173 29.700 -0.009 0.000 1.216 108 E HN 0.124 nan 8.360 nan 0.000 0.434 109 L N 1.914 123.128 121.223 -0.015 0.000 2.343 109 L HA 0.506 4.846 4.340 0.000 0.000 0.275 109 L C -0.166 176.695 176.870 -0.016 0.000 1.056 109 L CA -0.806 54.022 54.840 -0.021 0.000 0.804 109 L CB 1.014 43.060 42.059 -0.021 0.000 1.203 109 L HN 0.335 nan 8.230 nan 0.000 0.440 110 K N 1.483 121.871 120.400 -0.020 0.000 2.323 110 K HA 0.677 4.997 4.320 0.000 0.000 0.259 110 K C -0.006 176.587 176.600 -0.012 0.000 0.947 110 K CA -0.442 55.837 56.287 -0.013 0.000 0.819 110 K CB 1.970 34.461 32.500 -0.014 0.000 1.109 110 K HN 0.822 nan 8.250 nan 0.000 0.429 111 G N 3.291 112.092 108.800 0.002 0.000 2.795 111 G HA2 -0.167 3.793 3.960 0.000 0.000 0.664 111 G HA3 -0.167 3.793 3.960 0.000 0.000 0.664 111 G C -2.833 172.080 174.900 0.021 0.000 1.381 111 G CA -1.131 43.978 45.100 0.015 0.000 0.853 111 G HN 0.445 nan 8.290 nan 0.000 0.545 112 P HA 0.648 nan 4.420 nan 0.000 0.276 112 P C -0.119 177.202 177.300 0.034 0.000 1.244 112 P CA -0.311 62.842 63.100 0.088 0.000 0.801 112 P CB 1.110 32.920 31.700 0.182 0.000 1.006 113 I N -0.095 120.505 120.570 0.050 0.000 2.892 113 I HA 0.472 4.642 4.170 0.000 0.000 0.306 113 I C 0.181 176.351 176.117 0.089 0.000 1.078 113 I CA -1.440 59.846 61.300 -0.023 0.000 1.032 113 I CB 2.220 40.213 38.000 -0.011 0.000 1.229 113 I HN 0.330 nan 8.210 nan 0.000 0.435 114 A N 3.357 126.210 122.820 0.054 0.000 2.363 114 A HA 0.330 4.650 4.320 0.000 0.000 0.270 114 A C 1.236 178.895 177.584 0.124 0.000 1.121 114 A CA -0.471 51.694 52.037 0.213 0.000 0.800 114 A CB 0.377 19.512 19.000 0.225 0.000 1.052 114 A HN 0.946 nan 8.150 nan 0.000 0.493 115 R N 1.652 122.223 120.500 0.119 0.000 2.103 115 R HA -0.229 4.111 4.340 0.000 0.000 0.242 115 R C 0.864 177.202 176.300 0.063 0.000 1.142 115 R CA 2.154 58.299 56.100 0.075 0.000 0.960 115 R CB -0.465 29.871 30.300 0.060 0.000 0.858 115 R HN 0.678 nan 8.270 nan 0.000 0.439 116 E N 0.916 121.159 120.200 0.071 0.000 2.085 116 E HA -0.138 4.212 4.350 0.000 0.000 0.194 116 E C 2.073 178.705 176.600 0.053 0.000 0.994 116 E CA 1.717 58.149 56.400 0.053 0.000 0.801 116 E CB -0.151 29.587 29.700 0.063 0.000 0.743 116 E HN 0.225 nan 8.360 nan 0.000 0.453 117 V N 0.825 120.789 119.914 0.083 0.000 2.270 117 V HA -0.236 3.884 4.120 0.000 0.000 0.245 117 V C 2.259 178.439 176.094 0.144 0.000 1.043 117 V CA 1.682 64.062 62.300 0.135 0.000 1.014 117 V CB -1.017 30.874 31.823 0.115 0.000 0.645 117 V HN 0.357 nan 8.190 nan 0.000 0.447 118 A N -0.420 122.458 122.820 0.097 0.000 1.927 118 A HA -0.367 3.953 4.320 0.000 0.000 0.220 118 A C 2.296 179.912 177.584 0.054 0.000 1.185 118 A CA 2.488 54.574 52.037 0.082 0.000 0.639 118 A CB -0.694 18.340 19.000 0.057 0.000 0.820 118 A HN 0.612 nan 8.150 nan 0.000 0.451 119 Q N -0.592 119.222 119.800 0.023 0.000 2.124 119 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 119 Q C 2.313 178.267 176.000 -0.077 0.000 0.977 119 Q CA 1.761 57.554 55.803 -0.015 0.000 0.850 119 Q CB -0.143 28.586 28.738 -0.016 0.000 0.901 119 Q HN 0.747 nan 8.270 nan 0.000 0.429 120 R N -0.951 119.465 120.500 -0.140 0.000 2.093 120 R HA -0.022 4.318 4.340 0.000 0.000 0.224 120 R C -0.089 175.858 176.300 -0.588 0.000 1.101 120 R CA 0.669 56.528 56.100 -0.402 0.000 0.979 120 R CB 0.209 30.165 30.300 -0.573 0.000 0.877 120 R HN 0.101 nan 8.270 nan 0.000 0.441 121 F N 0.096 120.039 119.950 -0.011 0.000 2.449 121 F HA 0.375 4.902 4.527 -0.000 0.000 0.344 121 F C 1.228 177.021 175.800 -0.013 0.000 1.180 121 F CA -0.665 57.325 58.000 -0.016 0.000 1.209 121 F CB 1.401 40.387 39.000 -0.024 0.000 1.440 121 F HN 0.057 nan 8.300 nan 0.000 0.526 122 G N 0.800 109.651 108.800 0.085 0.000 2.505 122 G HA2 -0.359 3.601 3.960 0.000 0.000 0.220 122 G HA3 -0.359 3.601 3.960 0.000 0.000 0.220 122 G C 1.829 176.768 174.900 0.065 0.000 1.145 122 G CA 1.469 46.603 45.100 0.057 0.000 0.761 122 G HN 0.560 nan 8.290 nan 0.000 0.571 123 S N 0.001 115.745 115.700 0.074 0.000 2.399 123 S HA -0.057 4.413 4.470 0.000 0.000 0.231 123 S C 2.235 176.863 174.600 0.047 0.000 1.022 123 S CA 1.346 59.577 58.200 0.052 0.000 0.983 123 S CB -0.316 62.913 63.200 0.047 0.000 0.803 123 S HN 0.128 nan 8.310 nan 0.000 0.480 124 V N 2.248 122.207 119.914 0.075 0.000 2.453 124 V HA -0.042 4.078 4.120 0.000 0.000 0.247 124 V C 3.108 179.226 176.094 0.039 0.000 1.048 124 V CA 1.497 63.821 62.300 0.040 0.000 1.049 124 V CB -1.385 30.463 31.823 0.040 0.000 0.672 124 V HN 0.661 nan 8.190 nan 0.000 0.457 125 A N 0.733 123.590 122.820 0.061 0.000 1.877 125 A HA -0.162 4.158 4.320 0.000 0.000 0.216 125 A C 2.168 179.770 177.584 0.029 0.000 1.186 125 A CA 1.765 53.830 52.037 0.045 0.000 0.620 125 A CB -0.786 18.244 19.000 0.050 0.000 0.822 125 A HN 0.691 nan 8.150 nan 0.000 0.443 126 S N -0.979 114.738 115.700 0.028 0.000 3.110 126 S HA 0.460 4.930 4.470 0.000 0.000 0.253 126 S C 0.662 175.270 174.600 0.013 0.000 1.074 126 S CA 0.595 58.807 58.200 0.019 0.000 1.201 126 S CB -0.283 62.928 63.200 0.018 0.000 0.889 126 S HN 1.184 nan 8.310 nan 0.000 0.490 127 A N -0.583 122.244 122.820 0.012 0.000 2.680 127 A HA 0.733 5.053 4.320 0.000 0.000 0.183 127 A C 0.746 178.332 177.584 0.003 0.000 1.506 127 A CA 0.221 52.261 52.037 0.005 0.000 1.119 127 A CB -0.255 18.744 19.000 -0.001 0.000 1.424 127 A HN 0.897 nan 8.150 nan 0.000 0.540 128 A N -0.020 122.805 122.820 0.009 0.000 2.340 128 A HA 0.554 4.874 4.320 0.000 0.000 0.268 128 A C 1.064 178.656 177.584 0.013 0.000 1.100 128 A CA 0.744 52.787 52.037 0.010 0.000 0.803 128 A CB 0.278 19.288 19.000 0.016 0.000 1.043 128 A HN 0.176 nan 8.150 nan 0.000 0.488 129 T N 1.487 116.049 114.554 0.013 0.000 2.953 129 T HA 0.178 4.528 4.350 0.000 0.000 0.247 129 T C 0.542 175.255 174.700 0.022 0.000 1.029 129 T CA 1.146 63.255 62.100 0.015 0.000 1.144 129 T CB -0.168 68.708 68.868 0.013 0.000 0.870 129 T HN 0.624 nan 8.240 nan 0.000 0.446 130 M N 0.869 120.486 119.600 0.029 0.000 2.393 130 M HA 0.524 5.004 4.480 0.000 0.000 0.316 130 M C -1.357 174.975 176.300 0.053 0.000 1.087 130 M CA -0.368 54.956 55.300 0.040 0.000 0.937 130 M CB 2.960 35.589 32.600 0.048 0.000 1.668 130 M HN -0.037 nan 8.290 nan 0.000 0.438 131 I N 3.135 123.739 120.570 0.057 0.000 2.493 131 I HA 0.395 4.565 4.170 0.000 0.000 0.279 131 I C -0.646 175.520 176.117 0.082 0.000 1.045 131 I CA -0.691 60.652 61.300 0.071 0.000 1.106 131 I CB 1.278 39.310 38.000 0.053 0.000 1.216 131 I HN 0.404 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.991 119.914 0.128 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.363 62.300 0.105 0.000 1.235 132 V CB 0.000 31.890 31.823 0.112 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556