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 2dft_1_C DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGXXXXXXXX XXDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.083 52.037 0.077 0.000 0.836 2 A CB 0.000 19.126 19.000 0.210 0.000 0.831 3 P HA 0.102 nan 4.420 nan 0.000 0.261 3 P C 0.155 177.481 177.300 0.043 0.000 1.165 3 P CA 0.650 63.771 63.100 0.035 0.000 0.759 3 P CB 0.368 32.103 31.700 0.059 0.000 0.772 4 K N 1.747 122.155 120.400 0.014 0.000 2.366 4 K HA 0.185 4.505 4.320 0.001 0.000 0.198 4 K C 0.622 177.244 176.600 0.037 0.000 1.044 4 K CA 0.647 56.946 56.287 0.020 0.000 0.973 4 K CB 0.249 32.750 32.500 0.002 0.000 0.767 4 K HN 0.566 nan 8.250 nan 0.000 0.475 5 A N -0.270 122.579 122.820 0.048 0.000 2.609 5 A HA 0.624 4.944 4.320 0.001 0.000 0.291 5 A C -1.598 176.023 177.584 0.062 0.000 1.096 5 A CA -0.718 51.351 52.037 0.055 0.000 0.684 5 A CB 1.813 20.839 19.000 0.043 0.000 1.282 5 A HN -0.130 nan 8.150 nan 0.000 0.412 6 V N 1.559 121.509 119.914 0.062 0.000 2.569 6 V HA 0.429 4.550 4.120 0.001 0.000 0.301 6 V C -0.771 175.356 176.094 0.055 0.000 1.044 6 V CA -0.242 62.089 62.300 0.051 0.000 0.874 6 V CB 1.464 33.310 31.823 0.039 0.000 1.002 6 V HN 0.751 nan 8.190 nan 0.000 0.424 7 L N 5.677 126.928 121.223 0.045 0.000 2.317 7 L HA 0.860 5.201 4.340 0.001 0.000 0.281 7 L C -0.428 176.462 176.870 0.033 0.000 1.024 7 L CA -0.864 54.000 54.840 0.039 0.000 0.810 7 L CB 1.914 43.988 42.059 0.024 0.000 1.240 7 L HN 0.578 nan 8.230 nan 0.000 0.427 8 V N -0.593 119.333 119.914 0.021 0.000 3.007 8 V HA 1.087 5.207 4.120 0.001 0.000 0.311 8 V C -0.167 175.733 176.094 -0.324 0.000 1.120 8 V CA -0.307 61.947 62.300 -0.077 0.000 0.980 8 V CB 1.525 33.398 31.823 0.083 0.000 1.033 8 V HN 0.947 nan 8.190 nan 0.000 0.429 9 G N 1.339 109.704 108.800 -0.725 0.000 2.321 9 G HA2 0.484 4.445 3.960 0.001 0.000 0.296 9 G HA3 0.484 4.445 3.960 0.001 0.000 0.296 9 G C -1.692 172.949 174.900 -0.431 0.000 1.287 9 G CA -0.853 43.885 45.100 -0.603 0.000 0.846 9 G HN 0.880 nan 8.290 nan 0.000 0.508 10 L N 1.412 122.576 121.223 -0.098 0.000 2.454 10 L HA 0.456 4.797 4.340 0.001 0.000 0.256 10 L C -1.717 175.207 176.870 0.090 0.000 1.136 10 L CA -1.880 52.986 54.840 0.043 0.000 0.804 10 L CB 1.135 43.225 42.059 0.053 0.000 1.181 10 L HN 0.268 nan 8.230 nan 0.000 0.469 11 P HA -0.009 nan 4.420 nan 0.000 0.261 11 P C 0.631 178.045 177.300 0.191 0.000 1.183 11 P CA 0.987 64.185 63.100 0.162 0.000 0.761 11 P CB 0.570 32.385 31.700 0.193 0.000 0.785 12 G N 2.669 111.528 108.800 0.099 0.000 2.213 12 G HA2 -0.299 3.661 3.960 0.001 0.000 0.236 12 G HA3 -0.299 3.661 3.960 0.001 0.000 0.236 12 G C 1.409 176.334 174.900 0.043 0.000 0.991 12 G CA 0.373 45.511 45.100 0.063 0.000 0.629 12 G HN 0.433 nan 8.290 nan 0.000 0.517 13 S N -0.079 115.648 115.700 0.046 0.000 2.399 13 S HA 0.281 4.751 4.470 0.001 0.000 0.231 13 S C 2.221 176.814 174.600 -0.011 0.000 1.022 13 S CA 2.172 60.374 58.200 0.003 0.000 0.983 13 S CB -0.292 62.888 63.200 -0.033 0.000 0.803 13 S HN 2.307 nan 8.310 nan 0.000 0.480 14 G N 1.308 110.108 108.800 -0.001 0.000 2.138 14 G HA2 -0.234 3.727 3.960 0.001 0.000 0.193 14 G HA3 -0.234 3.727 3.960 0.001 0.000 0.193 14 G C 0.620 175.518 174.900 -0.003 0.000 0.998 14 G CA 0.331 45.429 45.100 -0.004 0.000 0.668 14 G HN 0.523 nan 8.290 nan 0.000 0.516 15 K N 0.263 120.661 120.400 -0.004 0.000 2.127 15 K HA -0.127 4.194 4.320 0.001 0.000 0.208 15 K C 2.288 178.894 176.600 0.010 0.000 1.047 15 K CA 1.924 58.212 56.287 0.001 0.000 0.927 15 K CB -0.394 32.106 32.500 -0.000 0.000 0.716 15 K HN 0.288 nan 8.250 nan 0.000 0.450 16 S N 0.489 116.196 115.700 0.011 0.000 2.371 16 S HA -0.040 4.430 4.470 0.001 0.000 0.221 16 S C 2.069 176.675 174.600 0.011 0.000 1.036 16 S CA 1.401 59.608 58.200 0.013 0.000 0.965 16 S CB -0.090 63.118 63.200 0.013 0.000 0.845 16 S HN 0.392 nan 8.310 nan 0.000 0.475 17 T N 2.786 117.344 114.554 0.008 0.000 2.852 17 T HA 0.112 4.463 4.350 0.001 0.000 0.256 17 T C 1.737 176.442 174.700 0.008 0.000 1.038 17 T CA 0.631 62.735 62.100 0.007 0.000 1.141 17 T CB -0.221 68.649 68.868 0.003 0.000 0.869 17 T HN 0.182 nan 8.240 nan 0.000 0.439 18 I N 2.139 122.712 120.570 0.007 0.000 2.335 18 I HA -0.087 4.083 4.170 0.001 0.000 0.251 18 I C 2.771 178.898 176.117 0.017 0.000 1.129 18 I CA 1.119 62.425 61.300 0.010 0.000 1.402 18 I CB -2.001 36.005 38.000 0.009 0.000 1.069 18 I HN 0.288 nan 8.210 nan 0.000 0.424 19 G N 0.761 109.572 108.800 0.017 0.000 2.480 19 G HA2 -0.290 3.670 3.960 0.001 0.000 0.216 19 G HA3 -0.290 3.670 3.960 0.001 0.000 0.216 19 G C 1.963 176.879 174.900 0.027 0.000 1.200 19 G CA 0.756 45.870 45.100 0.023 0.000 0.782 19 G HN 0.281 nan 8.290 nan 0.000 0.554 20 R N 0.106 120.619 120.500 0.022 0.000 2.066 20 R HA 0.031 4.371 4.340 0.001 0.000 0.232 20 R C 2.876 179.188 176.300 0.021 0.000 1.131 20 R CA 0.994 57.107 56.100 0.022 0.000 0.955 20 R CB -0.246 30.064 30.300 0.017 0.000 0.851 20 R HN 0.263 nan 8.270 nan 0.000 0.432 21 R N 0.269 120.779 120.500 0.017 0.000 2.103 21 R HA -0.188 4.152 4.340 0.001 0.000 0.242 21 R C 2.303 178.613 176.300 0.018 0.000 1.142 21 R CA 1.597 57.706 56.100 0.015 0.000 0.960 21 R CB -0.465 29.842 30.300 0.012 0.000 0.858 21 R HN 0.184 nan 8.270 nan 0.000 0.439 22 L N 0.463 121.699 121.223 0.021 0.000 2.156 22 L HA 0.041 4.381 4.340 0.001 0.000 0.208 22 L C 2.163 179.047 176.870 0.024 0.000 1.095 22 L CA 1.671 56.524 54.840 0.023 0.000 0.770 22 L CB -0.621 41.453 42.059 0.025 0.000 0.914 22 L HN 0.101 nan 8.230 nan 0.000 0.439 23 A N -0.194 122.644 122.820 0.030 0.000 1.873 23 A HA -0.262 4.059 4.320 0.001 0.000 0.218 23 A C 2.399 179.997 177.584 0.023 0.000 1.193 23 A CA 2.214 54.270 52.037 0.032 0.000 0.629 23 A CB -0.556 18.472 19.000 0.046 0.000 0.826 23 A HN 0.499 nan 8.150 nan 0.000 0.447 24 K N -0.768 119.645 120.400 0.021 0.000 2.025 24 K HA 0.013 4.333 4.320 0.001 0.000 0.207 24 K C 2.175 178.782 176.600 0.013 0.000 1.049 24 K CA 0.935 57.232 56.287 0.016 0.000 0.933 24 K CB -0.344 32.165 32.500 0.015 0.000 0.714 24 K HN 0.422 nan 8.250 nan 0.000 0.438 25 A N 0.816 123.644 122.820 0.013 0.000 2.245 25 A HA -0.130 4.191 4.320 0.001 0.000 0.217 25 A C 1.595 179.184 177.584 0.010 0.000 1.171 25 A CA 1.207 53.251 52.037 0.012 0.000 0.688 25 A CB -0.219 18.790 19.000 0.013 0.000 0.781 25 A HN 0.317 nan 8.150 nan 0.000 0.479 26 L N -2.502 118.727 121.223 0.009 0.000 3.429 26 L HA 0.323 4.663 4.340 0.001 0.000 0.311 26 L C 1.122 177.993 176.870 0.002 0.000 1.274 26 L CA 0.422 55.265 54.840 0.005 0.000 1.037 26 L CB 0.381 42.444 42.059 0.006 0.000 1.433 26 L HN 0.504 nan 8.230 nan 0.000 0.614 27 G N 1.031 109.834 108.800 0.004 0.000 2.179 27 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 27 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 27 G C 0.042 174.942 174.900 -0.000 0.000 1.010 27 G CA 0.679 45.780 45.100 0.002 0.000 0.736 27 G HN 0.503 nan 8.290 nan 0.000 0.513 28 V N -3.740 116.176 119.914 0.003 0.000 3.119 28 V HA 1.055 5.175 4.120 0.001 0.000 0.311 28 V C 0.583 176.693 176.094 0.027 0.000 1.259 28 V CA -0.389 61.910 62.300 -0.002 0.000 1.067 28 V CB 1.617 33.421 31.823 -0.032 0.000 1.123 28 V HN 1.345 nan 8.190 nan 0.000 0.463 29 G N 0.128 108.960 108.800 0.054 0.000 2.400 29 G HA2 0.609 4.569 3.960 0.001 0.000 0.333 29 G HA3 0.609 4.569 3.960 0.001 0.000 0.333 29 G C -1.296 173.721 174.900 0.194 0.000 1.143 29 G CA -0.775 44.392 45.100 0.112 0.000 0.914 29 G HN 0.996 nan 8.290 nan 0.000 0.480 30 L N 1.914 123.212 121.223 0.124 0.000 2.313 30 L HA 0.508 4.848 4.340 0.001 0.000 0.282 30 L C -0.124 176.761 176.870 0.026 0.000 1.092 30 L CA -0.558 54.346 54.840 0.107 0.000 0.831 30 L CB 0.699 42.787 42.059 0.049 0.000 1.159 30 L HN 0.397 nan 8.230 nan 0.000 0.442 31 L N 4.183 125.323 121.223 -0.139 0.000 2.360 31 L HA 0.453 4.793 4.340 0.001 0.000 0.271 31 L C -0.684 176.079 176.870 -0.178 0.000 1.057 31 L CA -0.489 54.144 54.840 -0.346 0.000 0.803 31 L CB 1.559 43.094 42.059 -0.874 0.000 1.207 31 L HN 0.647 nan 8.230 nan 0.000 0.445 32 D N 0.738 121.064 120.400 -0.124 0.000 2.492 32 D HA 0.124 4.765 4.640 0.001 0.000 0.248 32 D C 0.935 177.207 176.300 -0.047 0.000 1.101 32 D CA -0.227 53.738 54.000 -0.059 0.000 0.840 32 D CB 2.032 42.819 40.800 -0.021 0.000 1.209 32 D HN 0.691 nan 8.370 nan 0.000 0.524 33 T N 1.172 115.707 114.554 -0.032 0.000 2.759 33 T HA -0.193 4.157 4.350 0.001 0.000 0.269 33 T C 1.097 175.810 174.700 0.022 0.000 1.042 33 T CA 1.168 63.257 62.100 -0.019 0.000 1.140 33 T CB 0.008 68.864 68.868 -0.020 0.000 0.864 33 T HN 0.245 nan 8.240 nan 0.000 0.455 34 D N 1.277 121.710 120.400 0.056 0.000 2.087 34 D HA -0.057 4.583 4.640 0.001 0.000 0.192 34 D C 2.406 178.747 176.300 0.068 0.000 0.993 34 D CA 1.065 55.126 54.000 0.102 0.000 0.828 34 D CB -0.928 39.937 40.800 0.109 0.000 0.968 34 D HN 0.269 nan 8.370 nan 0.000 0.448 35 V N 1.186 121.121 119.914 0.035 0.000 2.363 35 V HA -0.308 3.812 4.120 0.001 0.000 0.254 35 V C 2.279 178.380 176.094 0.012 0.000 1.074 35 V CA 2.075 64.386 62.300 0.018 0.000 1.069 35 V CB -0.675 31.148 31.823 0.001 0.000 0.659 35 V HN 0.263 nan 8.190 nan 0.000 0.455 36 A N -1.268 121.552 122.820 -0.000 0.000 2.169 36 A HA 0.089 4.409 4.320 0.001 0.000 0.212 36 A C 2.037 179.626 177.584 0.009 0.000 1.153 36 A CA 0.692 52.721 52.037 -0.012 0.000 0.756 36 A CB -0.288 18.687 19.000 -0.042 0.000 0.813 36 A HN 0.536 nan 8.150 nan 0.000 0.471 37 I N 0.361 120.952 120.570 0.036 0.000 2.162 37 I HA -0.247 3.923 4.170 0.001 0.000 0.238 37 I C 2.432 178.585 176.117 0.061 0.000 1.076 37 I CA 1.710 63.044 61.300 0.057 0.000 1.353 37 I CB -0.480 37.589 38.000 0.115 0.000 1.063 37 I HN 0.489 nan 8.210 nan 0.000 0.408 38 E N 0.683 120.925 120.200 0.069 0.000 2.268 38 E HA -0.257 4.094 4.350 0.001 0.000 0.195 38 E C 2.011 178.631 176.600 0.033 0.000 0.995 38 E CA 0.699 57.132 56.400 0.054 0.000 0.836 38 E CB -0.278 29.454 29.700 0.053 0.000 0.763 38 E HN 0.527 nan 8.360 nan 0.000 0.491 39 Q N 1.090 120.904 119.800 0.024 0.000 1.993 39 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 39 Q C 2.306 178.314 176.000 0.014 0.000 0.984 39 Q CA 1.649 57.460 55.803 0.014 0.000 0.837 39 Q CB 0.118 28.858 28.738 0.004 0.000 0.902 39 Q HN 0.173 nan 8.270 nan 0.000 0.423 40 R N -0.705 119.803 120.500 0.013 0.000 2.092 40 R HA -0.064 4.276 4.340 0.001 0.000 0.231 40 R C 1.991 178.300 176.300 0.016 0.000 1.119 40 R CA 1.685 57.792 56.100 0.011 0.000 0.970 40 R CB -0.215 30.088 30.300 0.004 0.000 0.864 40 R HN 0.395 nan 8.270 nan 0.000 0.440 41 T N -3.014 111.555 114.554 0.025 0.000 3.163 41 T HA 0.194 4.545 4.350 0.001 0.000 0.252 41 T C 1.254 175.971 174.700 0.028 0.000 1.056 41 T CA 0.379 62.495 62.100 0.027 0.000 0.947 41 T CB 0.710 69.602 68.868 0.039 0.000 1.016 41 T HN 0.373 nan 8.240 nan 0.000 0.554 42 G N 2.649 111.464 108.800 0.026 0.000 2.225 42 G HA2 -0.342 3.618 3.960 0.001 0.000 0.272 42 G HA3 -0.342 3.618 3.960 0.001 0.000 0.272 42 G C 0.076 174.993 174.900 0.028 0.000 0.996 42 G CA 0.641 45.755 45.100 0.024 0.000 0.710 42 G HN 0.986 nan 8.290 nan 0.000 0.522 43 R N -1.354 119.169 120.500 0.038 0.000 2.621 43 R HA 0.729 5.069 4.340 0.001 0.000 0.284 43 R C -0.385 175.949 176.300 0.056 0.000 0.998 43 R CA -0.409 55.716 56.100 0.042 0.000 0.895 43 R CB 1.410 31.736 30.300 0.043 0.000 1.195 43 R HN 0.160 nan 8.270 nan 0.000 0.450 44 S N 1.667 117.394 115.700 0.046 0.000 2.576 44 S HA 0.097 4.567 4.470 0.001 0.000 0.276 44 S C 1.531 176.175 174.600 0.073 0.000 1.339 44 S CA -0.609 57.620 58.200 0.048 0.000 1.039 44 S CB 0.303 63.517 63.200 0.023 0.000 0.902 44 S HN 0.617 nan 8.310 nan 0.000 0.516 45 I N 4.309 124.931 120.570 0.087 0.000 2.161 45 I HA -0.352 3.819 4.170 0.001 0.000 0.246 45 I C 2.402 178.571 176.117 0.088 0.000 1.048 45 I CA 2.432 63.798 61.300 0.111 0.000 1.314 45 I CB -0.699 37.344 38.000 0.071 0.000 1.014 45 I HN 0.820 nan 8.210 nan 0.000 0.418 46 A N -1.020 121.794 122.820 -0.009 0.000 1.898 46 A HA -0.141 4.180 4.320 0.001 0.000 0.216 46 A C 1.271 178.895 177.584 0.067 0.000 1.181 46 A CA 1.405 53.419 52.037 -0.038 0.000 0.620 46 A CB -0.475 18.481 19.000 -0.074 0.000 0.819 46 A HN 0.359 nan 8.150 nan 0.000 0.442 47 D N -0.295 120.141 120.400 0.059 0.000 2.551 47 D HA 0.451 5.091 4.640 0.001 0.000 0.223 47 D C 0.471 176.825 176.300 0.090 0.000 1.144 47 D CA 0.396 54.432 54.000 0.061 0.000 1.025 47 D CB 0.377 41.201 40.800 0.040 0.000 1.085 47 D HN 0.496 nan 8.370 nan 0.000 0.506 48 I N -1.141 119.501 120.570 0.119 0.000 5.170 48 I HA -0.156 4.014 4.170 0.001 0.000 0.302 48 I C 1.025 177.187 176.117 0.075 0.000 1.000 48 I CA -0.092 61.273 61.300 0.107 0.000 1.617 48 I CB -0.174 37.926 38.000 0.167 0.000 2.264 48 I HN 0.060 nan 8.210 nan 0.000 0.705 49 F N 2.048 121.959 119.950 -0.064 0.000 2.118 49 F HA 0.070 4.597 4.527 0.000 0.000 0.293 49 F C 2.552 178.325 175.800 -0.045 0.000 1.102 49 F CA 2.028 59.976 58.000 -0.087 0.000 1.247 49 F CB -0.062 38.834 39.000 -0.173 0.000 1.017 49 F HN 0.060 nan 8.300 nan 0.000 0.475 50 A N -0.759 122.176 122.820 0.193 0.000 1.930 50 A HA -0.056 4.264 4.320 0.001 0.000 0.215 50 A C 2.054 179.677 177.584 0.065 0.000 1.176 50 A CA 1.858 53.955 52.037 0.100 0.000 0.632 50 A CB -1.124 17.910 19.000 0.056 0.000 0.819 50 A HN 0.328 nan 8.150 nan 0.000 0.445 51 T N 1.121 115.711 114.554 0.061 0.000 2.508 51 T HA -0.062 4.288 4.350 0.001 0.000 0.249 51 T C 0.488 175.205 174.700 0.028 0.000 1.173 51 T CA 1.473 63.596 62.100 0.039 0.000 1.275 51 T CB -0.563 68.326 68.868 0.035 0.000 0.883 51 T HN 0.757 nan 8.240 nan 0.000 0.394 52 D N 0.474 120.885 120.400 0.018 0.000 2.551 52 D HA 0.502 5.143 4.640 0.001 0.000 0.294 52 D C 0.253 176.535 176.300 -0.030 0.000 1.201 52 D CA -0.351 53.649 54.000 -0.001 0.000 0.941 52 D CB -0.123 40.678 40.800 0.002 0.000 0.995 52 D HN 0.679 nan 8.370 nan 0.000 0.502 53 G N 0.698 109.474 108.800 -0.039 0.000 2.778 53 G HA2 -0.275 3.685 3.960 0.001 0.000 0.686 53 G HA3 -0.275 3.685 3.960 0.001 0.000 0.686 53 G C 0.441 175.216 174.900 -0.210 0.000 1.309 53 G CA -0.229 44.827 45.100 -0.074 0.000 0.904 53 G HN 0.391 nan 8.290 nan 0.000 0.593 54 E N 0.513 120.584 120.200 -0.214 0.000 2.153 54 E HA -0.209 4.141 4.350 0.001 0.000 0.194 54 E C 2.316 178.801 176.600 -0.191 0.000 0.988 54 E CA 1.753 57.913 56.400 -0.399 0.000 0.811 54 E CB 0.022 29.669 29.700 -0.088 0.000 0.746 54 E HN 0.651 nan 8.360 nan 0.000 0.466 55 Q N -0.213 119.529 119.800 -0.098 0.000 2.297 55 Q HA -0.051 4.290 4.340 0.001 0.000 0.203 55 Q C 1.687 177.645 176.000 -0.069 0.000 0.931 55 Q CA 0.623 56.393 55.803 -0.054 0.000 0.885 55 Q CB -0.253 28.464 28.738 -0.036 0.000 0.991 55 Q HN 0.096 nan 8.270 nan 0.000 0.498 56 E N 1.120 121.278 120.200 -0.071 0.000 2.204 56 E HA -0.120 4.231 4.350 0.001 0.000 0.195 56 E C 1.481 178.040 176.600 -0.068 0.000 0.990 56 E CA 0.756 57.118 56.400 -0.063 0.000 0.821 56 E CB -0.316 29.357 29.700 -0.045 0.000 0.750 56 E HN 0.407 nan 8.360 nan 0.000 0.477 57 F N 0.206 119.994 119.950 -0.270 0.000 2.234 57 F HA 0.087 4.614 4.527 0.000 0.000 0.296 57 F C 1.848 177.548 175.800 -0.166 0.000 1.089 57 F CA 0.797 58.633 58.000 -0.274 0.000 1.343 57 F CB -0.063 38.593 39.000 -0.573 0.000 1.040 57 F HN -0.157 nan 8.300 nan 0.000 0.498 58 R N 0.395 120.655 120.500 -0.400 0.000 2.200 58 R HA -0.168 4.172 4.340 0.001 0.000 0.234 58 R C 2.182 178.313 176.300 -0.282 0.000 1.127 58 R CA 1.480 57.333 56.100 -0.412 0.000 0.989 58 R CB -0.360 29.815 30.300 -0.209 0.000 0.869 58 R HN 0.375 nan 8.270 nan 0.000 0.459 59 R N 0.583 120.966 120.500 -0.194 0.000 2.127 59 R HA 0.017 4.357 4.340 0.001 0.000 0.217 59 R C 1.563 177.773 176.300 -0.151 0.000 1.074 59 R CA 1.221 57.238 56.100 -0.138 0.000 0.991 59 R CB -0.557 29.691 30.300 -0.087 0.000 0.895 59 R HN 0.030 nan 8.270 nan 0.000 0.450 60 I N 1.746 122.213 120.570 -0.172 0.000 2.099 60 I HA -0.233 3.938 4.170 0.001 0.000 0.239 60 I C 2.613 178.610 176.117 -0.201 0.000 1.066 60 I CA 2.158 63.369 61.300 -0.148 0.000 1.324 60 I CB -0.615 37.329 38.000 -0.092 0.000 1.037 60 I HN 0.449 nan 8.210 nan 0.000 0.401 61 E N 0.758 120.737 120.200 -0.369 0.000 2.049 61 E HA -0.357 3.994 4.350 0.001 0.000 0.198 61 E C 2.203 178.684 176.600 -0.199 0.000 1.007 61 E CA 1.952 58.150 56.400 -0.337 0.000 0.809 61 E CB -0.269 29.094 29.700 -0.561 0.000 0.749 61 E HN 0.520 nan 8.360 nan 0.000 0.450 62 E N 0.054 120.135 120.200 -0.198 0.000 2.136 62 E HA -0.294 4.056 4.350 0.001 0.000 0.202 62 E C 1.762 178.309 176.600 -0.089 0.000 1.019 62 E CA 1.894 58.219 56.400 -0.124 0.000 0.819 62 E CB -0.130 29.504 29.700 -0.111 0.000 0.739 62 E HN 0.363 nan 8.360 nan 0.000 0.458 63 D N -0.650 119.696 120.400 -0.090 0.000 2.194 63 D HA -0.085 4.555 4.640 0.001 0.000 0.204 63 D C 2.061 178.331 176.300 -0.050 0.000 0.964 63 D CA 0.934 54.898 54.000 -0.060 0.000 0.846 63 D CB 0.356 41.123 40.800 -0.054 0.000 0.962 63 D HN 0.144 nan 8.370 nan 0.000 0.490 64 V N 0.923 120.800 119.914 -0.061 0.000 2.295 64 V HA -0.204 3.916 4.120 0.001 0.000 0.246 64 V C 2.729 178.793 176.094 -0.050 0.000 1.049 64 V CA 0.982 63.254 62.300 -0.048 0.000 1.024 64 V CB -0.723 31.069 31.823 -0.051 0.000 0.648 64 V HN 0.033 nan 8.190 nan 0.000 0.447 65 V N -0.079 119.798 119.914 -0.063 0.000 2.332 65 V HA -0.310 3.810 4.120 0.001 0.000 0.248 65 V C 2.663 178.725 176.094 -0.053 0.000 1.055 65 V CA 2.488 64.752 62.300 -0.060 0.000 1.038 65 V CB -0.778 31.008 31.823 -0.063 0.000 0.651 65 V HN 0.471 nan 8.190 nan 0.000 0.450 66 R N -0.162 120.313 120.500 -0.043 0.000 2.091 66 R HA -0.195 4.145 4.340 0.001 0.000 0.238 66 R C 2.263 178.553 176.300 -0.015 0.000 1.136 66 R CA 1.841 57.927 56.100 -0.024 0.000 0.959 66 R CB -0.453 29.836 30.300 -0.019 0.000 0.856 66 R HN 0.532 nan 8.270 nan 0.000 0.437 67 A N 0.158 122.968 122.820 -0.017 0.000 1.897 67 A HA 0.006 4.326 4.320 0.001 0.000 0.215 67 A C 2.306 179.891 177.584 0.002 0.000 1.181 67 A CA 1.319 53.354 52.037 -0.003 0.000 0.620 67 A CB -0.740 18.259 19.000 -0.003 0.000 0.821 67 A HN 0.488 nan 8.150 nan 0.000 0.443 68 A N -0.054 122.757 122.820 -0.015 0.000 1.908 68 A HA -0.123 4.197 4.320 0.001 0.000 0.218 68 A C 2.096 179.683 177.584 0.005 0.000 1.181 68 A CA 1.607 53.641 52.037 -0.006 0.000 0.627 68 A CB -0.692 18.276 19.000 -0.052 0.000 0.818 68 A HN 0.474 nan 8.150 nan 0.000 0.445 69 L N -1.451 119.732 121.223 -0.068 0.000 2.265 69 L HA -0.148 4.192 4.340 0.001 0.000 0.215 69 L C 2.552 179.398 176.870 -0.039 0.000 1.117 69 L CA 0.925 55.654 54.840 -0.184 0.000 0.782 69 L CB -0.173 41.710 42.059 -0.294 0.000 0.914 69 L HN 0.474 nan 8.230 nan 0.000 0.441 70 A N -2.378 120.458 122.820 0.027 0.000 2.382 70 A HA 0.046 4.366 4.320 0.001 0.000 0.228 70 A C 1.433 179.051 177.584 0.057 0.000 1.217 70 A CA 0.173 52.252 52.037 0.070 0.000 0.923 70 A CB 0.177 19.213 19.000 0.061 0.000 0.979 70 A HN 0.182 nan 8.150 nan 0.000 0.515 71 D N -1.708 118.729 120.400 0.060 0.000 2.469 71 D HA 0.141 4.782 4.640 0.001 0.000 0.240 71 D C -0.199 176.155 176.300 0.090 0.000 1.087 71 D CA 0.407 54.445 54.000 0.063 0.000 0.876 71 D CB 0.171 41.003 40.800 0.053 0.000 1.160 71 D HN 0.451 nan 8.370 nan 0.000 0.497 72 H N 0.844 119.912 119.070 -0.003 0.000 2.541 72 H HA 0.260 4.816 4.556 0.000 0.000 0.316 72 H C -0.254 175.076 175.328 0.003 0.000 1.043 72 H CA -0.245 55.800 56.048 -0.004 0.000 1.232 72 H CB 0.815 30.569 29.762 -0.014 0.000 1.406 72 H HN -0.289 nan 8.280 nan 0.000 0.469 73 D N 3.060 123.167 120.400 -0.488 0.000 2.342 73 D HA 0.160 4.801 4.640 0.001 0.000 0.221 73 D C 1.057 177.113 176.300 -0.408 0.000 1.101 73 D CA 0.418 54.224 54.000 -0.323 0.000 0.837 73 D CB 0.787 41.495 40.800 -0.152 0.000 0.938 73 D HN 0.744 nan 8.370 nan 0.000 0.508 74 G N -0.411 107.873 108.800 -0.861 0.000 3.175 74 G HA2 0.461 4.421 3.960 0.001 0.000 0.153 74 G HA3 0.461 4.421 3.960 0.001 0.000 0.153 74 G C -0.438 174.440 174.900 -0.036 0.000 1.216 74 G CA -0.272 44.628 45.100 -0.334 0.000 0.943 74 G HN -0.014 nan 8.290 nan 0.000 0.611 75 V N 0.362 120.376 119.914 0.167 0.000 2.686 75 V HA 0.533 4.653 4.120 0.001 0.000 0.295 75 V C -0.455 175.769 176.094 0.217 0.000 1.057 75 V CA -0.420 61.972 62.300 0.153 0.000 1.012 75 V CB 1.440 33.323 31.823 0.100 0.000 1.006 75 V HN 0.466 nan 8.190 nan 0.000 0.477 76 L N 3.360 124.657 121.223 0.123 0.000 2.365 76 L HA 0.667 5.007 4.340 0.001 0.000 0.273 76 L C -0.114 176.771 176.870 0.024 0.000 1.000 76 L CA 0.230 55.101 54.840 0.053 0.000 0.819 76 L CB 2.086 44.166 42.059 0.035 0.000 1.284 76 L HN 0.679 nan 8.230 nan 0.000 0.418 77 S N 5.673 121.372 115.700 -0.002 0.000 2.669 77 S HA 0.516 4.986 4.470 0.001 0.000 0.315 77 S C -0.921 173.688 174.600 0.015 0.000 1.106 77 S CA -0.630 57.577 58.200 0.011 0.000 1.107 77 S CB 0.360 63.565 63.200 0.009 0.000 0.990 77 S HN 0.692 nan 8.310 nan 0.000 0.471 78 L N 5.235 126.478 121.223 0.033 0.000 2.292 78 L HA 0.768 5.108 4.340 0.001 0.000 0.284 78 L C 0.739 177.655 176.870 0.076 0.000 1.065 78 L CA -0.426 54.441 54.840 0.045 0.000 0.806 78 L CB 0.764 42.857 42.059 0.057 0.000 1.175 78 L HN 0.758 nan 8.230 nan 0.000 0.431 79 G N 3.866 112.714 108.800 0.079 0.000 2.469 79 G HA2 0.292 4.252 3.960 0.001 0.000 0.293 79 G HA3 0.292 4.252 3.960 0.001 0.000 0.293 79 G C 1.003 175.991 174.900 0.145 0.000 0.982 79 G CA 0.266 45.432 45.100 0.110 0.000 1.401 79 G HN 1.187 nan 8.290 nan 0.000 0.453 80 G N 3.344 112.239 108.800 0.159 0.000 3.645 80 G HA2 -0.394 3.566 3.960 0.001 0.000 0.296 80 G HA3 -0.394 3.566 3.960 0.001 0.000 0.296 80 G C 2.085 177.120 174.900 0.225 0.000 1.048 80 G CA 1.441 46.691 45.100 0.250 0.000 0.970 80 G HN 1.588 nan 8.290 nan 0.000 1.298 81 G N 0.884 109.776 108.800 0.152 0.000 3.048 81 G HA2 -0.089 3.871 3.960 0.001 0.000 0.226 81 G HA3 -0.089 3.871 3.960 0.001 0.000 0.226 81 G C 1.907 176.842 174.900 0.058 0.000 1.072 81 G CA 2.500 47.667 45.100 0.112 0.000 0.721 81 G HN 1.634 nan 8.290 nan 0.000 0.661 82 A N -0.097 122.758 122.820 0.058 0.000 2.172 82 A HA 0.243 4.564 4.320 0.001 0.000 0.216 82 A C 2.439 180.000 177.584 -0.039 0.000 1.154 82 A CA 1.830 53.865 52.037 -0.004 0.000 0.701 82 A CB -0.269 18.736 19.000 0.008 0.000 0.789 82 A HN 1.147 nan 8.150 nan 0.000 0.465 83 V N -3.136 116.738 119.914 -0.067 0.000 3.647 83 V HA -0.011 4.109 4.120 0.001 0.000 0.279 83 V C 1.741 177.739 176.094 -0.159 0.000 1.314 83 V CA 1.506 63.720 62.300 -0.142 0.000 1.125 83 V CB -1.331 30.353 31.823 -0.232 0.000 0.907 83 V HN 0.441 nan 8.190 nan 0.000 0.434 84 T N 0.199 114.679 114.554 -0.122 0.000 2.778 84 T HA -0.122 4.228 4.350 0.001 0.000 0.269 84 T C 1.144 175.800 174.700 -0.073 0.000 1.050 84 T CA 1.504 63.552 62.100 -0.088 0.000 1.137 84 T CB -0.613 68.224 68.868 -0.051 0.000 0.860 84 T HN 0.552 nan 8.240 nan 0.000 0.468 85 S N 2.933 118.590 115.700 -0.072 0.000 2.455 85 S HA 0.201 4.671 4.470 0.001 0.000 0.278 85 S C -1.563 173.000 174.600 -0.061 0.000 1.216 85 S CA -1.122 57.037 58.200 -0.068 0.000 1.055 85 S CB 1.290 64.441 63.200 -0.081 0.000 0.939 85 S HN 0.211 nan 8.310 nan 0.000 0.494 86 P HA -0.082 nan 4.420 nan 0.000 0.219 86 P C 1.604 178.882 177.300 -0.038 0.000 1.146 86 P CA 0.736 63.809 63.100 -0.045 0.000 0.808 86 P CB 0.046 31.723 31.700 -0.039 0.000 0.779 87 G N -0.747 108.029 108.800 -0.040 0.000 2.422 87 G HA2 -0.175 3.785 3.960 0.001 0.000 0.218 87 G HA3 -0.175 3.785 3.960 0.001 0.000 0.218 87 G C 1.550 176.434 174.900 -0.026 0.000 1.140 87 G CA 0.402 45.483 45.100 -0.032 0.000 0.775 87 G HN 0.172 nan 8.290 nan 0.000 0.545 88 V N 0.419 120.312 119.914 -0.036 0.000 2.407 88 V HA -0.063 4.057 4.120 0.001 0.000 0.245 88 V C 2.888 178.973 176.094 -0.015 0.000 1.041 88 V CA 1.415 63.697 62.300 -0.031 0.000 1.040 88 V CB -0.359 31.436 31.823 -0.047 0.000 0.671 88 V HN 0.287 nan 8.190 nan 0.000 0.455 89 R N 0.437 120.920 120.500 -0.028 0.000 2.083 89 R HA -0.183 4.157 4.340 0.001 0.000 0.237 89 R C 2.420 178.719 176.300 -0.001 0.000 1.137 89 R CA 1.678 57.764 56.100 -0.022 0.000 0.951 89 R CB -0.706 29.568 30.300 -0.043 0.000 0.851 89 R HN 0.521 nan 8.270 nan 0.000 0.434 90 A N 1.149 123.966 122.820 -0.005 0.000 1.933 90 A HA -0.083 4.238 4.320 0.001 0.000 0.218 90 A C 2.312 179.913 177.584 0.027 0.000 1.175 90 A CA 1.686 53.726 52.037 0.005 0.000 0.628 90 A CB -0.468 18.530 19.000 -0.004 0.000 0.814 90 A HN 0.418 nan 8.150 nan 0.000 0.444 91 A N -0.623 122.217 122.820 0.034 0.000 2.067 91 A HA 0.195 4.516 4.320 0.001 0.000 0.217 91 A C 1.953 179.626 177.584 0.148 0.000 1.156 91 A CA 0.903 52.981 52.037 0.069 0.000 0.683 91 A CB -0.421 18.600 19.000 0.035 0.000 0.808 91 A HN 0.452 nan 8.150 nan 0.000 0.455 92 L N -0.383 120.916 121.223 0.126 0.000 2.376 92 L HA 0.035 4.375 4.340 0.001 0.000 0.219 92 L C 1.496 178.498 176.870 0.220 0.000 1.133 92 L CA 0.112 55.077 54.840 0.209 0.000 0.816 92 L CB -0.517 41.605 42.059 0.106 0.000 0.933 92 L HN 0.380 nan 8.230 nan 0.000 0.449 93 A N 0.281 123.164 122.820 0.105 0.000 2.484 93 A HA 0.420 4.740 4.320 0.001 0.000 0.268 93 A C 1.224 178.784 177.584 -0.041 0.000 1.114 93 A CA 0.753 52.811 52.037 0.034 0.000 0.780 93 A CB -0.167 18.840 19.000 0.011 0.000 1.061 93 A HN 0.520 nan 8.150 nan 0.000 0.505 94 G N 1.909 110.672 108.800 -0.061 0.000 2.352 94 G HA2 -0.149 3.811 3.960 0.001 0.000 0.204 94 G HA3 -0.149 3.811 3.960 0.001 0.000 0.204 94 G C 0.322 175.101 174.900 -0.201 0.000 1.004 94 G CA 0.119 45.130 45.100 -0.149 0.000 0.648 94 G HN 0.905 nan 8.290 nan 0.000 0.491 95 H N 1.223 120.302 119.070 0.014 0.000 2.544 95 H HA 0.423 4.979 4.556 0.000 0.000 0.365 95 H C 0.194 175.534 175.328 0.020 0.000 1.268 95 H CA 0.832 56.890 56.048 0.018 0.000 1.400 95 H CB 0.406 30.182 29.762 0.025 0.000 1.538 95 H HN 0.136 nan 8.280 nan 0.000 0.597 96 T N 2.364 117.004 114.554 0.144 0.000 2.769 96 T HA 0.195 4.545 4.350 0.001 0.000 0.293 96 T C 0.295 175.061 174.700 0.109 0.000 0.931 96 T CA -0.380 61.776 62.100 0.093 0.000 1.139 96 T CB -0.282 68.626 68.868 0.068 0.000 0.881 96 T HN 0.179 nan 8.240 nan 0.000 0.532 97 V N 4.805 124.777 119.914 0.097 0.000 2.448 97 V HA 0.371 4.492 4.120 0.001 0.000 0.295 97 V C 0.064 176.217 176.094 0.099 0.000 1.025 97 V CA -0.866 61.495 62.300 0.101 0.000 0.859 97 V CB 1.840 33.727 31.823 0.108 0.000 0.988 97 V HN 0.670 nan 8.190 nan 0.000 0.431 98 V N 5.194 125.164 119.914 0.093 0.000 2.394 98 V HA 0.311 4.432 4.120 0.001 0.000 0.282 98 V C -0.711 175.471 176.094 0.146 0.000 1.031 98 V CA -0.708 61.650 62.300 0.097 0.000 0.881 98 V CB 1.419 33.276 31.823 0.056 0.000 0.982 98 V HN 0.769 nan 8.190 nan 0.000 0.451 99 Y N 6.470 126.773 120.300 0.005 0.000 2.504 99 Y HA 0.529 5.079 4.550 0.001 0.000 0.339 99 Y C -0.249 175.626 175.900 -0.041 0.000 0.974 99 Y CA -1.815 56.268 58.100 -0.028 0.000 1.232 99 Y CB 0.624 39.098 38.460 0.023 0.000 1.108 99 Y HN 0.553 nan 8.280 nan 0.000 0.509 100 L N 7.426 128.578 121.223 -0.118 0.000 2.407 100 L HA 0.188 4.529 4.340 0.001 0.000 0.282 100 L C 0.457 177.064 176.870 -0.439 0.000 1.110 100 L CA -0.011 54.685 54.840 -0.240 0.000 0.863 100 L CB -0.077 41.917 42.059 -0.108 0.000 1.207 100 L HN 0.575 nan 8.230 nan 0.000 0.454 101 E N 4.128 123.988 120.200 -0.567 0.000 2.231 101 E HA 0.666 5.016 4.350 0.001 0.000 0.277 101 E C -0.863 175.622 176.600 -0.192 0.000 0.999 101 E CA -0.822 55.255 56.400 -0.539 0.000 0.827 101 E CB 2.811 32.102 29.700 -0.681 0.000 1.101 101 E HN 0.420 nan 8.360 nan 0.000 0.393 102 I N 0.737 121.271 120.570 -0.061 0.000 3.006 102 I HA 0.216 4.386 4.170 0.001 0.000 0.306 102 I C -0.803 175.355 176.117 0.068 0.000 1.250 102 I CA -0.506 60.792 61.300 -0.003 0.000 0.996 102 I CB 2.387 40.397 38.000 0.016 0.000 1.261 102 I HN 0.775 nan 8.210 nan 0.000 0.442 103 S N 4.960 120.690 115.700 0.050 0.000 2.603 103 S HA 0.592 5.062 4.470 0.001 0.000 0.268 103 S C 1.183 175.837 174.600 0.091 0.000 1.317 103 S CA 0.076 58.320 58.200 0.072 0.000 1.012 103 S CB 1.346 64.561 63.200 0.025 0.000 0.926 103 S HN 1.060 nan 8.310 nan 0.000 0.539 104 A N 2.605 125.503 122.820 0.130 0.000 1.841 104 A HA 0.064 4.384 4.320 0.001 0.000 0.216 104 A C 2.476 179.927 177.584 -0.220 0.000 1.199 104 A CA 2.188 54.281 52.037 0.092 0.000 0.621 104 A CB -1.818 17.278 19.000 0.159 0.000 0.835 104 A HN 1.489 nan 8.150 nan 0.000 0.445 105 A N -0.878 121.879 122.820 -0.105 0.000 1.902 105 A HA -0.139 4.181 4.320 0.001 0.000 0.217 105 A C 2.008 179.510 177.584 -0.136 0.000 1.181 105 A CA 2.288 54.256 52.037 -0.115 0.000 0.623 105 A CB -0.484 18.483 19.000 -0.054 0.000 0.818 105 A HN 0.595 nan 8.150 nan 0.000 0.443 106 E N -0.540 119.598 120.200 -0.104 0.000 2.008 106 E HA 0.083 4.433 4.350 0.001 0.000 0.191 106 E C 2.006 178.534 176.600 -0.121 0.000 0.986 106 E CA 1.475 57.821 56.400 -0.091 0.000 0.807 106 E CB -1.032 28.637 29.700 -0.051 0.000 0.766 106 E HN 0.374 nan 8.360 nan 0.000 0.450 107 G N 0.645 109.373 108.800 -0.120 0.000 3.011 107 G HA2 -0.439 3.522 3.960 0.001 0.000 0.312 107 G HA3 -0.439 3.522 3.960 0.001 0.000 0.312 107 G C 1.664 176.352 174.900 -0.353 0.000 1.189 107 G CA 2.483 47.453 45.100 -0.218 0.000 1.054 107 G HN 0.328 nan 8.290 nan 0.000 0.823 108 V N 0.387 119.992 119.914 -0.515 0.000 2.626 108 V HA -0.066 4.054 4.120 0.001 0.000 0.252 108 V C 2.913 178.899 176.094 -0.182 0.000 1.067 108 V CA 2.065 64.140 62.300 -0.375 0.000 1.081 108 V CB -0.427 31.209 31.823 -0.313 0.000 0.686 108 V HN 0.227 nan 8.190 nan 0.000 0.468 109 R N 0.712 121.124 120.500 -0.146 0.000 2.093 109 R HA 0.082 4.423 4.340 0.001 0.000 0.224 109 R C 1.971 178.231 176.300 -0.067 0.000 1.101 109 R CA 0.870 56.917 56.100 -0.088 0.000 0.979 109 R CB -0.386 29.870 30.300 -0.072 0.000 0.877 109 R HN 0.493 nan 8.270 nan 0.000 0.441 110 R N 0.551 121.011 120.500 -0.067 0.000 2.449 110 R HA 0.074 4.414 4.340 0.001 0.000 0.262 110 R C 0.352 176.637 176.300 -0.025 0.000 1.006 110 R CA 0.483 56.560 56.100 -0.038 0.000 1.104 110 R CB 0.187 30.469 30.300 -0.029 0.000 1.206 110 R HN 0.065 nan 8.270 nan 0.000 0.538 111 T N -1.866 112.669 114.554 -0.032 0.000 3.256 111 T HA 0.371 4.721 4.350 0.001 0.000 0.249 111 T C 0.574 175.266 174.700 -0.013 0.000 0.975 111 T CA -0.050 62.042 62.100 -0.014 0.000 1.011 111 T CB 0.606 69.479 68.868 0.007 0.000 1.127 111 T HN 0.346 nan 8.240 nan 0.000 0.543 112 G N -0.347 108.444 108.800 -0.015 0.000 2.750 112 G HA2 0.325 4.285 3.960 0.001 0.000 0.686 112 G HA3 0.325 4.285 3.960 0.001 0.000 0.686 112 G C -0.042 174.850 174.900 -0.012 0.000 1.395 112 G CA -0.563 44.530 45.100 -0.012 0.000 0.918 112 G HN 1.149 nan 8.290 nan 0.000 0.594 125 R N 0.584 121.098 120.500 0.022 0.000 2.297 125 R HA 0.463 4.804 4.340 0.001 0.000 0.197 125 R C 1.593 177.922 176.300 0.049 0.000 0.943 125 R CA 1.086 57.207 56.100 0.036 0.000 1.038 125 R CB -0.059 30.258 30.300 0.028 0.000 0.957 125 R HN 0.128 nan 8.270 nan 0.000 0.484 126 A N 1.035 123.874 122.820 0.032 0.000 1.897 126 A HA -0.085 4.235 4.320 0.001 0.000 0.215 126 A C 1.752 179.399 177.584 0.105 0.000 1.181 126 A CA 1.357 53.422 52.037 0.045 0.000 0.620 126 A CB -0.327 18.678 19.000 0.009 0.000 0.821 126 A HN 0.443 nan 8.150 nan 0.000 0.443 127 E N 0.481 120.725 120.200 0.074 0.000 2.049 127 E HA -0.200 4.150 4.350 0.001 0.000 0.198 127 E C 1.901 178.555 176.600 0.089 0.000 1.007 127 E CA 1.664 58.108 56.400 0.074 0.000 0.809 127 E CB -0.263 29.465 29.700 0.047 0.000 0.749 127 E HN 0.593 nan 8.360 nan 0.000 0.450 128 K N -0.562 119.889 120.400 0.085 0.000 2.127 128 K HA -0.266 4.055 4.320 0.001 0.000 0.212 128 K C 2.177 178.846 176.600 0.115 0.000 1.050 128 K CA 1.922 58.260 56.287 0.085 0.000 0.929 128 K CB -0.318 32.227 32.500 0.076 0.000 0.715 128 K HN 0.262 nan 8.250 nan 0.000 0.457 129 Y N 0.726 121.040 120.300 0.024 0.000 2.436 129 Y HA 0.040 4.591 4.550 0.000 0.000 0.288 129 Y C 2.153 178.076 175.900 0.039 0.000 1.112 129 Y CA 0.516 58.636 58.100 0.033 0.000 1.220 129 Y CB 0.071 38.548 38.460 0.029 0.000 1.073 129 Y HN -0.158 nan 8.280 nan 0.000 0.552 130 R N 0.708 121.364 120.500 0.260 0.000 2.133 130 R HA -0.288 4.052 4.340 0.001 0.000 0.245 130 R C 2.492 178.821 176.300 0.049 0.000 1.137 130 R CA 2.140 58.327 56.100 0.144 0.000 0.947 130 R CB -0.821 29.551 30.300 0.120 0.000 0.865 130 R HN 0.515 nan 8.270 nan 0.000 0.437 131 A N 0.673 123.511 122.820 0.031 0.000 1.841 131 A HA -0.208 4.112 4.320 0.001 0.000 0.216 131 A C 2.135 179.696 177.584 -0.039 0.000 1.199 131 A CA 1.764 53.802 52.037 0.001 0.000 0.621 131 A CB -0.856 18.148 19.000 0.007 0.000 0.835 131 A HN 0.399 nan 8.150 nan 0.000 0.445 132 L N -1.266 119.908 121.223 -0.082 0.000 2.265 132 L HA -0.137 4.203 4.340 0.001 0.000 0.215 132 L C 2.357 179.137 176.870 -0.150 0.000 1.117 132 L CA 2.296 57.064 54.840 -0.120 0.000 0.782 132 L CB -0.295 41.678 42.059 -0.142 0.000 0.914 132 L HN 0.523 nan 8.230 nan 0.000 0.441 133 M N 0.205 119.692 119.600 -0.187 0.000 2.066 133 M HA -0.130 4.351 4.480 0.001 0.000 0.259 133 M C 2.323 178.616 176.300 -0.013 0.000 1.074 133 M CA 2.387 57.633 55.300 -0.090 0.000 1.114 133 M CB -0.712 31.888 32.600 -0.000 0.000 1.306 133 M HN 0.282 nan 8.290 nan 0.000 0.411 134 A N 0.738 123.554 122.820 -0.007 0.000 1.869 134 A HA -0.264 4.056 4.320 0.001 0.000 0.218 134 A C 2.106 179.679 177.584 -0.020 0.000 1.203 134 A CA 2.479 54.516 52.037 -0.000 0.000 0.638 134 A CB -0.997 18.006 19.000 0.005 0.000 0.831 134 A HN 0.601 nan 8.150 nan 0.000 0.450 135 K N -0.664 119.715 120.400 -0.035 0.000 2.077 135 K HA -0.196 4.124 4.320 0.001 0.000 0.213 135 K C 1.791 178.336 176.600 -0.091 0.000 1.051 135 K CA 1.886 58.140 56.287 -0.055 0.000 0.929 135 K CB -0.304 32.165 32.500 -0.052 0.000 0.715 135 K HN 0.592 nan 8.250 nan 0.000 0.451 136 R N -1.348 119.092 120.500 -0.100 0.000 2.369 136 R HA 0.273 4.614 4.340 0.001 0.000 0.210 136 R C 2.199 178.388 176.300 -0.184 0.000 0.881 136 R CA 0.648 56.609 56.100 -0.231 0.000 1.031 136 R CB -0.094 30.045 30.300 -0.269 0.000 1.184 136 R HN 0.108 nan 8.270 nan 0.000 0.581 137 A N 3.246 126.064 122.820 -0.003 0.000 1.917 137 A HA -0.103 4.217 4.320 0.001 0.000 0.219 137 A C -0.511 177.054 177.584 -0.032 0.000 1.182 137 A CA 1.420 53.501 52.037 0.074 0.000 0.633 137 A CB -1.322 17.750 19.000 0.121 0.000 0.819 137 A HN 0.140 nan 8.150 nan 0.000 0.448 138 P HA -0.083 nan 4.420 nan 0.000 0.218 138 P C 1.373 178.596 177.300 -0.129 0.000 1.149 138 P CA 0.816 63.875 63.100 -0.069 0.000 0.817 138 P CB -0.127 31.544 31.700 -0.049 0.000 0.785 139 L N -2.858 118.237 121.223 -0.214 0.000 2.131 139 L HA -0.098 4.243 4.340 0.001 0.000 0.206 139 L C 2.465 179.153 176.870 -0.304 0.000 1.087 139 L CA 1.205 55.887 54.840 -0.264 0.000 0.767 139 L CB -0.885 40.965 42.059 -0.347 0.000 0.917 139 L HN -0.091 nan 8.230 nan 0.000 0.441 140 Y N 0.142 120.259 120.300 -0.304 0.000 2.263 140 Y HA -0.092 4.459 4.550 0.000 0.000 0.292 140 Y C 2.501 178.055 175.900 -0.576 0.000 1.130 140 Y CA 0.796 58.571 58.100 -0.542 0.000 1.179 140 Y CB -0.354 37.515 38.460 -0.985 0.000 0.998 140 Y HN 0.012 nan 8.280 nan 0.000 0.532 141 R N 0.057 120.372 120.500 -0.308 0.000 2.357 141 R HA -0.068 4.272 4.340 0.001 0.000 0.202 141 R C 1.827 178.101 176.300 -0.043 0.000 1.047 141 R CA 0.838 56.863 56.100 -0.125 0.000 1.034 141 R CB -0.098 30.212 30.300 0.018 0.000 0.875 141 R HN 0.251 nan 8.270 nan 0.000 0.473 142 R N 0.313 120.770 120.500 -0.071 0.000 2.404 142 R HA 0.009 4.350 4.340 0.001 0.000 0.237 142 R C 1.374 177.662 176.300 -0.021 0.000 0.907 142 R CA 0.281 56.358 56.100 -0.037 0.000 1.063 142 R CB 0.795 31.061 30.300 -0.055 0.000 1.134 142 R HN 0.162 nan 8.270 nan 0.000 0.529 143 V N -3.354 116.547 119.914 -0.022 0.000 3.612 143 V HA 0.556 4.676 4.120 0.001 0.000 0.268 143 V C 0.786 176.905 176.094 0.042 0.000 1.365 143 V CA -0.012 62.292 62.300 0.007 0.000 1.044 143 V CB 0.190 32.019 31.823 0.009 0.000 0.820 143 V HN 0.147 nan 8.190 nan 0.000 0.444 144 A N 2.132 124.985 122.820 0.055 0.000 2.567 144 A HA 0.359 4.679 4.320 0.001 0.000 0.240 144 A C 1.398 179.034 177.584 0.086 0.000 1.053 144 A CA 0.976 53.077 52.037 0.107 0.000 0.755 144 A CB -0.031 19.076 19.000 0.178 0.000 0.978 144 A HN 0.876 nan 8.150 nan 0.000 0.507 145 T N 0.329 114.930 114.554 0.079 0.000 3.065 145 T HA 0.334 4.684 4.350 0.001 0.000 0.252 145 T C 0.410 175.144 174.700 0.056 0.000 1.099 145 T CA 0.681 62.815 62.100 0.057 0.000 1.063 145 T CB -0.123 68.770 68.868 0.042 0.000 0.948 145 T HN 0.599 nan 8.240 nan 0.000 0.506 146 M N 1.469 121.115 119.600 0.076 0.000 2.183 146 M HA 0.466 4.946 4.480 0.001 0.000 0.277 146 M C -1.370 174.988 176.300 0.097 0.000 0.995 146 M CA -0.575 54.760 55.300 0.057 0.000 0.969 146 M CB 2.134 34.745 32.600 0.019 0.000 1.659 146 M HN -0.031 nan 8.290 nan 0.000 0.462 147 R N 1.979 122.536 120.500 0.093 0.000 2.532 147 R HA 0.853 5.194 4.340 0.001 0.000 0.272 147 R C -1.249 175.062 176.300 0.019 0.000 1.032 147 R CA -0.656 55.486 56.100 0.069 0.000 1.089 147 R CB 1.946 32.302 30.300 0.093 0.000 1.098 147 R HN 0.508 nan 8.270 nan 0.000 0.526 148 V N 1.199 121.074 119.914 -0.064 0.000 2.823 148 V HA 0.039 4.159 4.120 0.001 0.000 0.296 148 V C -1.508 174.525 176.094 -0.101 0.000 1.250 148 V CA -0.837 61.464 62.300 0.001 0.000 0.939 148 V CB 2.146 34.011 31.823 0.071 0.000 1.062 148 V HN 0.714 nan 8.190 nan 0.000 0.433 149 D N 2.969 123.327 120.400 -0.070 0.000 2.453 149 D HA 0.238 4.878 4.640 0.001 0.000 0.223 149 D C 1.317 177.566 176.300 -0.086 0.000 1.183 149 D CA 0.284 54.229 54.000 -0.092 0.000 0.933 149 D CB 1.347 42.106 40.800 -0.068 0.000 1.038 149 D HN 0.725 nan 8.370 nan 0.000 0.513 150 T N 0.319 114.821 114.554 -0.087 0.000 3.148 150 T HA -0.006 4.344 4.350 0.001 0.000 0.253 150 T C 1.493 176.161 174.700 -0.054 0.000 1.134 150 T CA -0.172 61.888 62.100 -0.067 0.000 1.051 150 T CB 0.085 68.917 68.868 -0.061 0.000 0.959 150 T HN 0.128 nan 8.240 nan 0.000 0.525 151 N N 1.865 120.533 118.700 -0.053 0.000 2.039 151 N HA -0.023 4.717 4.740 0.001 0.000 0.193 151 N C 2.033 177.519 175.510 -0.039 0.000 1.044 151 N CA 1.280 54.306 53.050 -0.040 0.000 0.847 151 N CB -0.093 38.374 38.487 -0.035 0.000 1.030 151 N HN 0.357 nan 8.380 nan 0.000 0.422 152 R N 0.535 121.008 120.500 -0.044 0.000 2.074 152 R HA 0.227 4.567 4.340 0.001 0.000 0.218 152 R C 0.329 176.600 176.300 -0.048 0.000 1.137 152 R CA 0.109 56.184 56.100 -0.042 0.000 0.998 152 R CB -0.046 30.230 30.300 -0.040 0.000 0.895 152 R HN 0.047 nan 8.270 nan 0.000 0.442 153 R N 2.059 122.521 120.500 -0.063 0.000 2.545 153 R HA -0.131 4.210 4.340 0.001 0.000 0.269 153 R C -0.267 176.003 176.300 -0.050 0.000 0.970 153 R CA 0.973 57.032 56.100 -0.069 0.000 1.096 153 R CB -0.126 30.116 30.300 -0.098 0.000 0.889 153 R HN 0.427 nan 8.270 nan 0.000 0.422 154 N N 3.051 121.724 118.700 -0.044 0.000 2.458 154 N HA 0.221 4.961 4.740 0.001 0.000 0.271 154 N C -2.365 173.128 175.510 -0.028 0.000 1.210 154 N CA -1.692 51.339 53.050 -0.032 0.000 0.978 154 N CB 0.638 39.109 38.487 -0.026 0.000 1.206 154 N HN 0.063 nan 8.380 nan 0.000 0.536 155 P HA 0.095 nan 4.420 nan 0.000 0.214 155 P C 1.428 178.725 177.300 -0.005 0.000 1.162 155 P CA 1.641 64.734 63.100 -0.012 0.000 0.871 155 P CB -0.267 31.428 31.700 -0.009 0.000 0.783 156 G N 0.505 109.302 108.800 -0.004 0.000 2.547 156 G HA2 -0.361 3.600 3.960 0.001 0.000 0.221 156 G HA3 -0.361 3.600 3.960 0.001 0.000 0.221 156 G C 1.662 176.564 174.900 0.004 0.000 1.140 156 G CA 1.469 46.570 45.100 0.001 0.000 0.760 156 G HN 0.355 nan 8.290 nan 0.000 0.583 157 A N 0.036 122.852 122.820 -0.007 0.000 1.858 157 A HA 0.057 4.377 4.320 0.001 0.000 0.216 157 A C 2.615 180.198 177.584 -0.002 0.000 1.190 157 A CA 2.026 54.055 52.037 -0.014 0.000 0.617 157 A CB -0.886 18.088 19.000 -0.043 0.000 0.827 157 A HN 0.394 nan 8.150 nan 0.000 0.443 158 V N -0.191 119.716 119.914 -0.013 0.000 2.311 158 V HA -0.331 3.789 4.120 0.001 0.000 0.256 158 V C 2.510 178.641 176.094 0.063 0.000 1.077 158 V CA 2.372 64.686 62.300 0.023 0.000 1.067 158 V CB -0.929 30.897 31.823 0.005 0.000 0.659 158 V HN 0.388 nan 8.190 nan 0.000 0.451 159 V N 0.542 120.480 119.914 0.040 0.000 2.548 159 V HA -0.175 3.945 4.120 0.001 0.000 0.249 159 V C 2.434 178.560 176.094 0.053 0.000 1.055 159 V CA 2.194 64.518 62.300 0.040 0.000 1.065 159 V CB -0.718 31.120 31.823 0.024 0.000 0.681 159 V HN 0.708 nan 8.190 nan 0.000 0.462 160 R N -1.251 119.286 120.500 0.062 0.000 2.210 160 R HA -0.005 4.335 4.340 0.001 0.000 0.203 160 R C 2.199 178.560 176.300 0.103 0.000 1.010 160 R CA 0.727 56.864 56.100 0.061 0.000 1.008 160 R CB -0.628 29.697 30.300 0.042 0.000 0.923 160 R HN 0.434 nan 8.270 nan 0.000 0.469 161 H N 2.279 121.347 119.070 -0.004 0.000 2.287 161 H HA -0.120 4.436 4.556 0.000 0.000 0.292 161 H C 1.875 177.202 175.328 -0.001 0.000 1.068 161 H CA 2.506 58.552 56.048 -0.004 0.000 1.192 161 H CB -0.318 29.439 29.762 -0.010 0.000 1.360 161 H HN 0.105 nan 8.280 nan 0.000 0.516 162 I N -0.266 120.339 120.570 0.058 0.000 2.118 162 I HA -0.314 3.857 4.170 0.001 0.000 0.241 162 I C 2.672 178.775 176.117 -0.022 0.000 1.070 162 I CA 1.442 62.727 61.300 -0.026 0.000 1.327 162 I CB -0.555 37.453 38.000 0.014 0.000 1.034 162 I HN 0.187 nan 8.210 nan 0.000 0.405 163 L N 0.815 122.044 121.223 0.009 0.000 2.127 163 L HA -0.219 4.121 4.340 0.001 0.000 0.211 163 L C 2.657 179.524 176.870 -0.005 0.000 1.089 163 L CA 1.852 56.695 54.840 0.005 0.000 0.757 163 L CB -0.505 41.563 42.059 0.015 0.000 0.899 163 L HN 0.414 nan 8.230 nan 0.000 0.434 164 S N -1.512 114.184 115.700 -0.008 0.000 2.562 164 S HA -0.014 4.456 4.470 0.001 0.000 0.221 164 S C 1.868 176.448 174.600 -0.033 0.000 0.975 164 S CA 0.014 58.208 58.200 -0.012 0.000 0.918 164 S CB 0.026 63.229 63.200 0.005 0.000 0.772 164 S HN 0.257 nan 8.310 nan 0.000 0.531 165 R N 0.668 121.131 120.500 -0.062 0.000 2.140 165 R HA 0.417 4.758 4.340 0.001 0.000 0.213 165 R C 1.012 177.289 176.300 -0.038 0.000 1.059 165 R CA -0.033 56.028 56.100 -0.066 0.000 1.000 165 R CB -0.620 29.613 30.300 -0.112 0.000 0.910 165 R HN 0.302 nan 8.270 nan 0.000 0.455 166 L N 0.000 121.207 121.223 -0.027 0.000 2.949 166 L HA 0.000 4.340 4.340 0.001 0.000 0.249 166 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 166 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502