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 3knf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 0.000 176.397 176.300 0.162 0.000 1.140 1 M CA 0.000 55.471 55.300 0.285 0.000 0.988 1 M CB 0.000 32.698 32.600 0.164 0.000 1.302 2 R N 1.129 121.705 120.500 0.127 0.000 2.686 2 R HA 0.946 5.124 4.340 -0.271 0.000 0.283 2 R C -1.581 174.682 176.300 -0.061 0.000 0.978 2 R CA -1.064 54.958 56.100 -0.130 0.000 0.897 2 R CB 2.587 32.721 30.300 -0.278 0.000 1.192 2 R HN 1.391 nan 8.270 nan 0.000 0.457 3 V N 3.173 122.986 119.914 -0.169 0.000 2.655 3 V HA 0.278 4.235 4.120 -0.271 0.000 0.301 3 V C -0.924 175.196 176.094 0.044 0.000 1.082 3 V CA -0.700 61.608 62.300 0.013 0.000 0.899 3 V CB 2.142 34.011 31.823 0.077 0.000 1.014 3 V HN 0.536 nan 8.190 nan 0.000 0.429 4 V N 8.362 128.387 119.914 0.185 0.000 2.508 4 V HA 0.436 4.393 4.120 -0.271 0.000 0.281 4 V C 0.237 176.462 176.094 0.219 0.000 1.041 4 V CA 0.132 62.553 62.300 0.202 0.000 1.016 4 V CB 1.208 33.092 31.823 0.103 0.000 0.984 4 V HN 0.702 nan 8.190 nan 0.000 0.478 5 I N 5.095 125.759 120.570 0.157 0.000 2.474 5 I HA 0.526 4.534 4.170 -0.271 0.000 0.294 5 I C -0.319 175.873 176.117 0.125 0.000 1.005 5 I CA -0.533 60.859 61.300 0.155 0.000 1.113 5 I CB 1.904 39.965 38.000 0.101 0.000 1.289 5 I HN 0.548 nan 8.210 nan 0.000 0.436 6 Q N 4.692 124.581 119.800 0.148 0.000 2.274 6 Q HA 0.414 4.592 4.340 -0.271 0.000 0.268 6 Q C -0.814 175.241 176.000 0.091 0.000 1.015 6 Q CA -0.834 55.033 55.803 0.106 0.000 0.775 6 Q CB 3.083 31.898 28.738 0.128 0.000 1.256 6 Q HN 0.456 nan 8.270 nan 0.000 0.442 7 R N 1.771 122.286 120.500 0.024 0.000 2.442 7 R HA 0.370 4.548 4.340 -0.271 0.000 0.291 7 R C -0.528 175.830 176.300 0.096 0.000 1.069 7 R CA -0.088 56.013 56.100 0.002 0.000 1.022 7 R CB 0.463 30.644 30.300 -0.199 0.000 0.976 7 R HN 0.488 nan 8.270 nan 0.000 0.443 8 V N 0.902 120.931 119.914 0.192 0.000 3.007 8 V HA 0.430 4.387 4.120 -0.271 0.000 0.311 8 V C -0.086 176.112 176.094 0.174 0.000 1.120 8 V CA -0.897 61.496 62.300 0.155 0.000 0.980 8 V CB 2.346 34.245 31.823 0.127 0.000 1.033 8 V HN 0.829 nan 8.190 nan 0.000 0.429 9 K N 1.851 122.313 120.400 0.103 0.000 2.374 9 K HA 0.587 4.744 4.320 -0.271 0.000 0.196 9 K C 0.571 177.175 176.600 0.007 0.000 1.023 9 K CA 0.699 57.021 56.287 0.058 0.000 1.103 9 K CB 0.902 33.432 32.500 0.050 0.000 0.848 9 K HN 1.204 nan 8.250 nan 0.000 0.528 10 G N 0.241 109.057 108.800 0.027 0.000 2.355 10 G HA2 0.516 4.313 3.960 -0.271 0.000 0.296 10 G HA3 0.516 4.313 3.960 -0.271 0.000 0.296 10 G C -2.029 172.884 174.900 0.022 0.000 1.507 10 G CA -0.500 44.604 45.100 0.007 0.000 0.823 10 G HN 0.072 nan 8.290 nan 0.000 0.569 11 A N -0.331 122.494 122.820 0.008 0.000 2.520 11 A HA 0.809 4.967 4.320 -0.271 0.000 0.298 11 A C -1.559 176.022 177.584 -0.005 0.000 1.051 11 A CA -0.518 51.525 52.037 0.010 0.000 0.690 11 A CB 1.591 20.598 19.000 0.011 0.000 1.281 11 A HN 1.089 nan 8.150 nan 0.000 0.402 12 I N 2.235 122.803 120.570 -0.003 0.000 2.466 12 I HA 0.316 4.323 4.170 -0.271 0.000 0.279 12 I C -0.446 175.661 176.117 -0.017 0.000 1.033 12 I CA 0.068 61.361 61.300 -0.011 0.000 1.123 12 I CB 1.567 39.563 38.000 -0.006 0.000 1.237 12 I HN 0.675 nan 8.210 nan 0.000 0.460 13 L N 5.674 126.881 121.223 -0.028 0.000 2.292 13 L HA 0.673 4.851 4.340 -0.271 0.000 0.284 13 L C -0.338 176.510 176.870 -0.037 0.000 1.065 13 L CA 0.346 55.161 54.840 -0.042 0.000 0.806 13 L CB 0.786 42.812 42.059 -0.054 0.000 1.175 13 L HN 0.595 nan 8.230 nan 0.000 0.431 14 S N 3.138 118.808 115.700 -0.051 0.000 2.632 14 S HA 0.818 5.125 4.470 -0.271 0.000 0.289 14 S C -0.780 173.790 174.600 -0.050 0.000 1.115 14 S CA -0.627 57.553 58.200 -0.032 0.000 0.889 14 S CB 2.215 65.409 63.200 -0.011 0.000 1.116 14 S HN 0.530 nan 8.310 nan 0.000 0.486 15 V N -0.468 119.442 119.914 -0.006 0.000 3.084 15 V HA 0.657 4.614 4.120 -0.271 0.000 0.311 15 V C -0.361 175.777 176.094 0.074 0.000 1.311 15 V CA -1.306 61.007 62.300 0.023 0.000 1.062 15 V CB 1.145 32.985 31.823 0.030 0.000 1.113 15 V HN 0.758 nan 8.190 nan 0.000 0.468 27 L N 1.963 123.218 121.223 0.054 0.000 2.399 27 L HA 0.510 4.687 4.340 -0.271 0.000 0.265 27 L C -0.155 176.738 176.870 0.039 0.000 1.089 27 L CA -0.224 54.651 54.840 0.059 0.000 0.802 27 L CB 1.470 43.567 42.059 0.063 0.000 1.180 27 L HN 0.164 nan 8.230 nan 0.000 0.454 28 E N 1.894 122.114 120.200 0.033 0.000 2.265 28 E HA 0.296 4.483 4.350 -0.271 0.000 0.262 28 E C -1.317 175.291 176.600 0.013 0.000 0.889 28 E CA -0.886 55.528 56.400 0.022 0.000 0.789 28 E CB 1.682 31.397 29.700 0.025 0.000 1.221 28 E HN 0.312 nan 8.360 nan 0.000 0.414 29 I N 5.895 126.470 120.570 0.008 0.000 2.598 29 I HA -0.019 3.989 4.170 -0.271 0.000 0.284 29 I C 1.193 177.310 176.117 -0.001 0.000 1.140 29 I CA 0.744 62.044 61.300 0.000 0.000 1.420 29 I CB 0.554 38.553 38.000 -0.002 0.000 1.387 29 I HN 0.621 nan 8.210 nan 0.000 0.553 30 I N 1.146 121.713 120.570 -0.004 0.000 4.439 30 I HA 0.430 4.438 4.170 -0.271 0.000 0.331 30 I C 0.358 176.470 176.117 -0.008 0.000 1.345 30 I CA 0.092 61.391 61.300 -0.002 0.000 1.193 30 I CB 0.564 38.568 38.000 0.006 0.000 1.221 30 I HN 0.448 nan 8.210 nan 0.000 0.429 31 S N 0.823 116.514 115.700 -0.015 0.000 2.550 31 S HA 0.575 4.882 4.470 -0.271 0.000 0.270 31 S C -1.520 173.064 174.600 -0.026 0.000 1.145 31 S CA -0.370 57.816 58.200 -0.022 0.000 0.852 31 S CB 2.017 65.202 63.200 -0.025 0.000 1.119 31 S HN 0.442 nan 8.310 nan 0.000 0.465 32 E N 2.616 122.798 120.200 -0.031 0.000 2.506 32 E HA 0.376 4.563 4.350 -0.271 0.000 0.308 32 E C -1.190 175.388 176.600 -0.036 0.000 0.931 32 E CA -0.447 55.935 56.400 -0.030 0.000 0.800 32 E CB 0.795 30.480 29.700 -0.025 0.000 1.292 32 E HN 0.714 nan 8.360 nan 0.000 0.401 33 I N 0.067 120.616 120.570 -0.034 0.000 3.076 33 I HA 0.640 4.648 4.170 -0.271 0.000 0.313 33 I C -0.092 175.997 176.117 -0.048 0.000 1.053 33 I CA -0.904 60.371 61.300 -0.041 0.000 1.048 33 I CB 1.534 39.517 38.000 -0.027 0.000 1.264 33 I HN 0.193 nan 8.210 nan 0.000 0.498 34 K N 2.257 122.610 120.400 -0.078 0.000 3.012 34 K HA 0.415 4.573 4.320 -0.271 0.000 0.207 34 K C -1.401 175.085 176.600 -0.190 0.000 1.130 34 K CA -0.398 55.824 56.287 -0.108 0.000 1.021 34 K CB -0.225 32.189 32.500 -0.144 0.000 0.736 34 K HN 0.785 nan 8.250 nan 0.000 0.448 35 N N -0.335 118.255 118.700 -0.184 0.000 8.315 35 N HA 0.123 4.701 4.740 -0.271 0.000 0.058 35 N C -0.333 175.060 175.510 -0.195 0.000 0.808 35 N CA 0.528 53.336 53.050 -0.403 0.000 1.355 35 N CB 0.222 37.999 38.487 -1.183 0.000 1.077 35 N HN 0.341 nan 8.380 nan 0.000 1.424 36 G N 0.483 109.465 108.800 0.303 0.000 2.288 36 G HA2 0.190 3.987 3.960 -0.271 0.000 0.227 36 G HA3 0.190 3.987 3.960 -0.271 0.000 0.227 36 G C -1.913 173.323 174.900 0.561 0.000 1.339 36 G CA -0.815 44.599 45.100 0.523 0.000 1.057 36 G HN 0.384 nan 8.290 nan 0.000 0.470 37 L N 0.064 121.513 121.223 0.378 0.000 2.319 37 L HA 0.858 5.035 4.340 -0.271 0.000 0.267 37 L C -0.638 176.313 176.870 0.136 0.000 1.011 37 L CA -1.052 53.941 54.840 0.256 0.000 0.818 37 L CB 2.002 44.204 42.059 0.238 0.000 1.316 37 L HN 0.665 nan 8.230 nan 0.000 0.432 38 I N 0.982 121.627 120.570 0.125 0.000 2.439 38 I HA 0.410 4.417 4.170 -0.271 0.000 0.285 38 I C -0.981 175.192 176.117 0.093 0.000 1.021 38 I CA -0.018 61.317 61.300 0.059 0.000 1.091 38 I CB 1.071 39.138 38.000 0.113 0.000 1.242 38 I HN 0.515 nan 8.210 nan 0.000 0.439 39 C N 6.835 126.117 119.300 -0.030 0.000 2.322 39 C HA 0.524 4.822 4.460 -0.271 0.000 0.324 39 C C -0.359 174.596 174.990 -0.058 0.000 1.284 39 C CA -0.595 58.467 59.018 0.073 0.000 1.606 39 C CB 0.087 27.885 27.740 0.097 0.000 2.251 39 C HN 0.618 nan 8.230 nan 0.000 0.502 40 F N 3.255 123.236 119.950 0.052 0.000 2.313 40 F HA 0.422 4.958 4.527 0.016 0.000 0.369 40 F C 0.183 176.016 175.800 0.054 0.000 1.109 40 F CA -0.441 57.578 58.000 0.031 0.000 1.132 40 F CB 0.487 39.494 39.000 0.012 0.000 1.291 40 F HN 0.353 nan 8.300 nan 0.000 0.496 41 L N 3.257 124.573 121.223 0.155 0.000 2.264 41 L HA 0.595 4.772 4.340 -0.271 0.000 0.289 41 L C 0.363 177.347 176.870 0.190 0.000 1.044 41 L CA -0.120 54.830 54.840 0.183 0.000 0.807 41 L CB 1.087 43.282 42.059 0.227 0.000 1.192 41 L HN 0.563 nan 8.230 nan 0.000 0.425 42 G N 5.665 114.622 108.800 0.263 0.000 2.347 42 G HA2 0.529 4.326 3.960 -0.271 0.000 0.314 42 G HA3 0.529 4.326 3.960 -0.271 0.000 0.314 42 G C -0.597 174.661 174.900 0.596 0.000 1.126 42 G CA -0.441 44.924 45.100 0.441 0.000 0.929 42 G HN 0.478 nan 8.290 nan 0.000 0.441 43 I N 2.797 123.589 120.570 0.370 0.000 2.416 43 I HA 0.161 4.168 4.170 -0.271 0.000 0.288 43 I C 0.711 176.770 176.117 -0.098 0.000 1.051 43 I CA -0.544 60.864 61.300 0.180 0.000 1.375 43 I CB 0.886 38.947 38.000 0.102 0.000 1.407 43 I HN 0.456 nan 8.210 nan 0.000 0.516 44 H N 6.257 125.177 119.070 -0.249 0.000 2.473 44 H HA 0.211 4.602 4.556 -0.274 0.000 0.327 44 H C 0.944 176.072 175.328 -0.333 0.000 1.105 44 H CA -0.308 55.409 56.048 -0.551 0.000 1.280 44 H CB 1.209 30.919 29.762 -0.086 0.000 1.450 44 H HN 0.652 nan 8.280 nan 0.000 0.492 45 K N 2.787 122.628 120.400 -0.932 0.000 2.108 45 K HA -0.235 3.922 4.320 -0.271 0.000 0.219 45 K C 0.165 176.662 176.600 -0.172 0.000 1.054 45 K CA 2.231 58.191 56.287 -0.545 0.000 0.945 45 K CB 0.086 32.209 32.500 -0.629 0.000 0.728 45 K HN 0.597 nan 8.250 nan 0.000 0.462 46 N N 1.583 120.394 118.700 0.186 0.000 2.839 46 N HA 0.067 4.644 4.740 -0.271 0.000 0.314 46 N C -1.291 174.399 175.510 0.300 0.000 1.449 46 N CA 0.006 53.212 53.050 0.259 0.000 1.050 46 N CB 0.733 39.377 38.487 0.263 0.000 1.364 46 N HN 0.103 nan 8.380 nan 0.000 0.512 47 D N 1.296 121.778 120.400 0.138 0.000 2.295 47 D HA 0.073 4.550 4.640 -0.271 0.000 0.248 47 D C 0.533 176.876 176.300 0.072 0.000 1.154 47 D CA 0.096 54.112 54.000 0.027 0.000 0.857 47 D CB 1.367 42.059 40.800 -0.181 0.000 1.117 47 D HN 0.243 nan 8.370 nan 0.000 0.468 48 T N 0.196 114.837 114.554 0.145 0.000 2.909 48 T HA 0.038 4.225 4.350 -0.271 0.000 0.286 48 T C 1.437 176.343 174.700 0.343 0.000 1.002 48 T CA -0.859 61.387 62.100 0.243 0.000 1.074 48 T CB 1.015 69.980 68.868 0.162 0.000 0.984 48 T HN 0.490 nan 8.240 nan 0.000 0.495 49 W N 1.977 123.423 121.300 0.244 0.000 2.321 49 W HA -0.163 4.338 4.660 -0.264 0.000 0.285 49 W C 1.279 177.860 176.519 0.103 0.000 1.213 49 W CA 1.481 58.926 57.345 0.166 0.000 1.205 49 W CB -0.076 29.420 29.460 0.060 0.000 1.134 49 W HN 0.800 nan 8.180 nan 0.000 0.549 50 E N 0.431 120.733 120.200 0.170 0.000 2.153 50 E HA -0.184 4.004 4.350 -0.271 0.000 0.194 50 E C 1.617 178.194 176.600 -0.038 0.000 0.988 50 E CA 1.390 57.828 56.400 0.062 0.000 0.811 50 E CB -0.540 29.203 29.700 0.072 0.000 0.746 50 E HN 0.409 nan 8.360 nan 0.000 0.466 51 D N 0.228 120.603 120.400 -0.042 0.000 2.097 51 D HA -0.097 4.381 4.640 -0.271 0.000 0.197 51 D C 1.813 178.058 176.300 -0.091 0.000 0.984 51 D CA 1.298 55.254 54.000 -0.074 0.000 0.826 51 D CB -0.082 40.655 40.800 -0.104 0.000 0.973 51 D HN 0.132 nan 8.370 nan 0.000 0.460 52 A N 1.012 123.708 122.820 -0.207 0.000 1.978 52 A HA -0.132 4.025 4.320 -0.271 0.000 0.220 52 A C 2.348 179.647 177.584 -0.475 0.000 1.170 52 A CA 0.883 52.675 52.037 -0.409 0.000 0.636 52 A CB -0.744 17.704 19.000 -0.920 0.000 0.810 52 A HN 0.202 nan 8.150 nan 0.000 0.448 53 L N -2.475 118.484 121.223 -0.440 0.000 2.376 53 L HA -0.105 4.072 4.340 -0.271 0.000 0.219 53 L C 2.365 179.155 176.870 -0.134 0.000 1.133 53 L CA 0.914 55.590 54.840 -0.273 0.000 0.816 53 L CB -0.381 41.596 42.059 -0.137 0.000 0.933 53 L HN 0.566 nan 8.230 nan 0.000 0.449 54 Y N 0.184 120.373 120.300 -0.185 0.000 2.420 54 Y HA -0.055 4.330 4.550 -0.275 0.000 0.292 54 Y C 2.157 177.988 175.900 -0.116 0.000 1.119 54 Y CA 0.891 58.916 58.100 -0.126 0.000 1.229 54 Y CB 0.141 38.536 38.460 -0.109 0.000 1.026 54 Y HN 0.020 nan 8.280 nan 0.000 0.554 55 I N -0.512 120.002 120.570 -0.095 0.000 2.162 55 I HA -0.286 3.721 4.170 -0.271 0.000 0.238 55 I C 2.126 178.148 176.117 -0.158 0.000 1.076 55 I CA 1.359 62.602 61.300 -0.096 0.000 1.353 55 I CB -0.364 37.627 38.000 -0.015 0.000 1.063 55 I HN 0.082 nan 8.210 nan 0.000 0.408 56 I N 0.526 120.896 120.570 -0.334 0.000 2.194 56 I HA -0.347 3.660 4.170 -0.271 0.000 0.246 56 I C 2.750 178.720 176.117 -0.244 0.000 1.093 56 I CA 1.481 62.448 61.300 -0.556 0.000 1.355 56 I CB -0.529 36.901 38.000 -0.950 0.000 1.046 56 I HN 0.246 nan 8.210 nan 0.000 0.413 57 R N 1.166 121.525 120.500 -0.235 0.000 2.096 57 R HA -0.161 4.016 4.340 -0.271 0.000 0.235 57 R C 2.257 178.455 176.300 -0.170 0.000 1.127 57 R CA 1.239 57.230 56.100 -0.181 0.000 0.968 57 R CB 0.084 30.266 30.300 -0.196 0.000 0.861 57 R HN 0.139 nan 8.270 nan 0.000 0.440 58 K N 0.329 120.586 120.400 -0.239 0.000 2.031 58 K HA -0.056 4.102 4.320 -0.271 0.000 0.205 58 K C 2.206 178.784 176.600 -0.037 0.000 1.049 58 K CA 1.280 57.454 56.287 -0.188 0.000 0.939 58 K CB -0.793 31.542 32.500 -0.275 0.000 0.717 58 K HN 0.266 nan 8.250 nan 0.000 0.438 59 C N 1.264 120.589 119.300 0.042 0.000 2.413 59 C HA -0.073 4.224 4.460 -0.271 0.000 0.276 59 C C 2.804 177.905 174.990 0.186 0.000 1.236 59 C CA 0.606 59.729 59.018 0.175 0.000 1.735 59 C CB -1.058 26.908 27.740 0.376 0.000 2.031 59 C HN 0.351 nan 8.230 nan 0.000 0.474 60 L N 0.726 122.044 121.223 0.159 0.000 2.313 60 L HA -0.015 4.162 4.340 -0.271 0.000 0.214 60 L C 1.756 178.633 176.870 0.011 0.000 1.119 60 L CA 1.143 56.041 54.840 0.098 0.000 0.809 60 L CB -0.376 41.730 42.059 0.079 0.000 0.933 60 L HN 0.522 nan 8.230 nan 0.000 0.449 61 N N -0.907 117.797 118.700 0.006 0.000 2.159 61 N HA 0.200 4.777 4.740 -0.271 0.000 0.217 61 N C 0.215 175.735 175.510 0.018 0.000 1.223 61 N CA -0.069 52.974 53.050 -0.011 0.000 0.896 61 N CB 1.146 39.607 38.487 -0.044 0.000 1.064 61 N HN 0.170 nan 8.380 nan 0.000 0.518 62 L N 1.975 123.220 121.223 0.036 0.000 2.462 62 L HA 0.142 4.319 4.340 -0.271 0.000 0.272 62 L C 0.649 177.588 176.870 0.115 0.000 1.166 62 L CA 0.062 54.928 54.840 0.044 0.000 0.880 62 L CB 0.514 42.584 42.059 0.017 0.000 1.142 62 L HN -0.227 nan 8.230 nan 0.000 0.473 63 R N 5.195 125.771 120.500 0.126 0.000 2.891 63 R HA 0.175 4.352 4.340 -0.271 0.000 0.248 63 R C 0.343 176.815 176.300 0.287 0.000 1.439 63 R CA -0.037 56.183 56.100 0.200 0.000 1.288 63 R CB 0.059 30.460 30.300 0.169 0.000 1.212 63 R HN 0.633 nan 8.270 nan 0.000 0.605 64 L N 0.732 122.063 121.223 0.181 0.000 2.667 64 L HA 0.243 4.421 4.340 -0.271 0.000 0.232 64 L C 0.114 176.738 176.870 -0.411 0.000 1.138 64 L CA -0.096 54.743 54.840 -0.001 0.000 0.921 64 L CB 0.086 41.931 42.059 -0.357 0.000 1.180 64 L HN 0.429 nan 8.230 nan 0.000 0.487 65 W N 1.176 122.459 121.300 -0.028 0.000 2.529 65 W HA 0.314 4.818 4.660 -0.260 0.000 0.321 65 W C -0.315 176.090 176.519 -0.191 0.000 1.047 65 W CA -0.890 56.379 57.345 -0.127 0.000 1.216 65 W CB 1.454 30.844 29.460 -0.117 0.000 1.357 65 W HN -0.043 nan 8.180 nan 0.000 0.489 66 N N 2.902 121.570 118.700 -0.053 0.000 2.514 66 N HA 0.146 4.723 4.740 -0.271 0.000 0.277 66 N C -0.580 174.922 175.510 -0.014 0.000 1.126 66 N CA 0.277 53.257 53.050 -0.116 0.000 0.978 66 N CB 0.583 38.991 38.487 -0.133 0.000 1.106 66 N HN 0.269 nan 8.380 nan 0.000 0.461 67 N N 0.802 119.487 118.700 -0.027 0.000 2.493 67 N HA 0.198 4.775 4.740 -0.271 0.000 0.279 67 N C -1.880 173.622 175.510 -0.013 0.000 1.082 67 N CA -0.325 52.719 53.050 -0.009 0.000 0.963 67 N CB 0.776 39.262 38.487 -0.000 0.000 1.627 67 N HN 0.397 nan 8.380 nan 0.000 0.499 68 D N 2.485 122.879 120.400 -0.011 0.000 2.716 68 D HA -0.169 4.308 4.640 -0.271 0.000 0.239 68 D C -0.666 175.629 176.300 -0.008 0.000 1.125 68 D CA 0.915 54.910 54.000 -0.008 0.000 0.681 68 D CB -0.933 39.864 40.800 -0.005 0.000 1.070 68 D HN 0.769 nan 8.370 nan 0.000 0.432 69 N N -0.742 117.950 118.700 -0.013 0.000 2.861 69 N HA -0.196 4.381 4.740 -0.271 0.000 0.247 69 N C -0.924 174.581 175.510 -0.009 0.000 1.117 69 N CA 1.217 54.261 53.050 -0.011 0.000 0.703 69 N CB -0.547 37.938 38.487 -0.004 0.000 1.052 69 N HN 0.575 nan 8.380 nan 0.000 0.555 70 K N -0.294 120.094 120.400 -0.019 0.000 2.525 70 K HA 0.414 4.571 4.320 -0.271 0.000 0.254 70 K C -0.276 176.292 176.600 -0.054 0.000 0.934 70 K CA -0.679 55.600 56.287 -0.014 0.000 0.802 70 K CB 1.793 34.295 32.500 0.005 0.000 1.295 70 K HN 0.136 nan 8.250 nan 0.000 0.433 71 T N -1.899 112.620 114.554 -0.058 0.000 2.895 71 T HA 0.447 4.635 4.350 -0.271 0.000 0.283 71 T C -0.439 174.216 174.700 -0.075 0.000 1.014 71 T CA -0.657 61.312 62.100 -0.218 0.000 1.037 71 T CB 0.139 68.863 68.868 -0.240 0.000 1.006 71 T HN 0.748 nan 8.240 nan 0.000 0.468 72 W N 1.507 122.810 121.300 0.005 0.000 5.566 72 W HA -0.129 4.363 4.660 -0.281 0.000 0.432 72 W C 0.341 176.868 176.519 0.014 0.000 1.749 72 W CA 0.686 58.029 57.345 -0.003 0.000 0.922 72 W CB -1.348 28.102 29.460 -0.018 0.000 2.934 72 W HN 0.961 nan 8.180 nan 0.000 1.206 73 D N -0.136 120.360 120.400 0.161 0.000 2.272 73 D HA 0.004 4.482 4.640 -0.271 0.000 0.308 73 D C 0.483 176.842 176.300 0.099 0.000 1.104 73 D CA 0.635 54.700 54.000 0.109 0.000 0.939 73 D CB 0.586 41.419 40.800 0.056 0.000 1.733 73 D HN -0.089 nan 8.370 nan 0.000 0.517 74 K N 2.225 122.701 120.400 0.126 0.000 2.244 74 K HA 0.303 4.460 4.320 -0.271 0.000 0.260 74 K C -0.068 176.658 176.600 0.210 0.000 0.951 74 K CA -0.607 55.738 56.287 0.096 0.000 0.826 74 K CB 1.924 34.434 32.500 0.016 0.000 1.108 74 K HN 0.214 nan 8.250 nan 0.000 0.433 75 N N 0.151 118.923 118.700 0.120 0.000 2.413 75 N HA 0.024 4.601 4.740 -0.271 0.000 0.266 75 N C 0.996 176.547 175.510 0.069 0.000 1.238 75 N CA -0.620 52.543 53.050 0.189 0.000 0.972 75 N CB 0.174 38.703 38.487 0.070 0.000 1.210 75 N HN 0.138 nan 8.380 nan 0.000 0.547 76 V N 0.165 120.184 119.914 0.174 0.000 2.324 76 V HA -0.272 3.685 4.120 -0.271 0.000 0.250 76 V C 2.030 177.930 176.094 -0.324 0.000 1.060 76 V CA 1.974 64.200 62.300 -0.123 0.000 1.042 76 V CB -0.670 31.271 31.823 0.197 0.000 0.650 76 V HN 0.692 nan 8.190 nan 0.000 0.450 77 K N -0.392 119.796 120.400 -0.355 0.000 2.002 77 K HA -0.168 3.989 4.320 -0.271 0.000 0.209 77 K C 1.809 178.230 176.600 -0.299 0.000 1.048 77 K CA 1.707 57.674 56.287 -0.533 0.000 0.930 77 K CB -0.562 31.594 32.500 -0.574 0.000 0.714 77 K HN 0.515 nan 8.250 nan 0.000 0.438 78 D N 0.860 121.116 120.400 -0.240 0.000 2.332 78 D HA -0.187 4.290 4.640 -0.271 0.000 0.209 78 D C 1.491 177.642 176.300 -0.249 0.000 0.988 78 D CA 1.194 55.080 54.000 -0.190 0.000 0.912 78 D CB -0.020 40.696 40.800 -0.141 0.000 0.899 78 D HN 0.276 nan 8.370 nan 0.000 0.477 79 L N -1.130 119.846 121.223 -0.411 0.000 2.731 79 L HA 0.187 4.364 4.340 -0.271 0.000 0.240 79 L C -0.017 176.737 176.870 -0.193 0.000 1.120 79 L CA -0.114 54.410 54.840 -0.526 0.000 0.913 79 L CB -0.063 41.142 42.059 -1.424 0.000 1.213 79 L HN -0.092 nan 8.230 nan 0.000 0.515 80 N N -1.449 117.228 118.700 -0.039 0.000 2.815 80 N HA -0.196 4.381 4.740 -0.271 0.000 0.249 80 N C -0.748 174.968 175.510 0.343 0.000 1.114 80 N CA 0.084 53.259 53.050 0.208 0.000 0.717 80 N CB -1.004 37.565 38.487 0.136 0.000 1.074 80 N HN 0.170 nan 8.380 nan 0.000 0.555 81 Y N 1.668 121.971 120.300 0.006 0.000 2.316 81 Y HA 0.307 4.692 4.550 -0.276 0.000 0.324 81 Y C 1.455 177.407 175.900 0.087 0.000 1.267 81 Y CA -1.063 57.010 58.100 -0.044 0.000 1.311 81 Y CB 0.543 38.859 38.460 -0.240 0.000 1.267 81 Y HN 0.033 nan 8.280 nan 0.000 0.516 82 E N 0.998 121.292 120.200 0.157 0.000 2.385 82 E HA 0.534 4.721 4.350 -0.271 0.000 0.254 82 E C -1.394 175.276 176.600 0.116 0.000 1.228 82 E CA -0.751 55.693 56.400 0.074 0.000 0.956 82 E CB 0.874 30.563 29.700 -0.017 0.000 1.116 82 E HN 0.286 nan 8.360 nan 0.000 0.507 83 L N 1.437 122.673 121.223 0.023 0.000 2.541 83 L HA 0.194 4.371 4.340 -0.271 0.000 0.266 83 L C -1.540 175.263 176.870 -0.111 0.000 0.966 83 L CA -0.466 54.362 54.840 -0.021 0.000 0.871 83 L CB 1.785 43.792 42.059 -0.087 0.000 1.232 83 L HN 0.355 nan 8.230 nan 0.000 0.408 84 L N 5.651 126.826 121.223 -0.081 0.000 2.261 84 L HA 0.608 4.785 4.340 -0.271 0.000 0.289 84 L C -0.755 176.024 176.870 -0.152 0.000 1.059 84 L CA 0.248 55.023 54.840 -0.107 0.000 0.816 84 L CB 0.404 42.416 42.059 -0.079 0.000 1.191 84 L HN 0.407 nan 8.230 nan 0.000 0.431 85 I N 5.491 125.969 120.570 -0.153 0.000 2.412 85 I HA 0.562 4.570 4.170 -0.271 0.000 0.296 85 I C -0.662 175.458 176.117 0.005 0.000 0.987 85 I CA -0.719 60.517 61.300 -0.107 0.000 1.180 85 I CB 1.882 39.806 38.000 -0.128 0.000 1.340 85 I HN 0.284 nan 8.210 nan 0.000 0.455 86 V N 4.145 124.000 119.914 -0.098 0.000 2.686 86 V HA 0.248 4.205 4.120 -0.271 0.000 0.306 86 V C -0.087 175.830 176.094 -0.295 0.000 1.065 86 V CA -0.760 61.417 62.300 -0.204 0.000 0.894 86 V CB 2.025 33.582 31.823 -0.443 0.000 1.004 86 V HN 0.782 nan 8.190 nan 0.000 0.424 87 S N 3.534 118.868 115.700 -0.611 0.000 2.498 87 S HA 0.273 4.581 4.470 -0.271 0.000 0.281 87 S C -0.335 174.071 174.600 -0.324 0.000 1.265 87 S CA -0.008 57.795 58.200 -0.660 0.000 1.071 87 S CB 0.415 62.856 63.200 -1.265 0.000 0.894 87 S HN 0.735 nan 8.310 nan 0.000 0.491 88 Q N 4.698 124.438 119.800 -0.100 0.000 2.401 88 Q HA 0.415 4.592 4.340 -0.271 0.000 0.260 88 Q C -0.131 175.912 176.000 0.072 0.000 1.034 88 Q CA -0.620 55.185 55.803 0.003 0.000 0.737 88 Q CB 0.540 29.391 28.738 0.188 0.000 1.227 88 Q HN 0.809 nan 8.270 nan 0.000 0.488 89 F N 0.637 120.588 119.950 0.000 0.000 2.619 89 F HA 0.209 4.584 4.527 -0.253 0.000 0.293 89 F C 1.486 177.393 175.800 0.178 0.000 1.119 89 F CA 0.622 58.679 58.000 0.095 0.000 1.445 89 F CB -0.464 38.524 39.000 -0.020 0.000 1.119 89 F HN 0.420 nan 8.300 nan 0.000 0.573 90 T N -0.427 113.753 114.554 -0.623 0.000 2.977 90 T HA -0.094 4.093 4.350 -0.271 0.000 0.271 90 T C 1.782 176.539 174.700 0.095 0.000 1.105 90 T CA 1.194 63.123 62.100 -0.284 0.000 1.116 90 T CB -1.004 67.598 68.868 -0.444 0.000 0.878 90 T HN 0.488 nan 8.240 nan 0.000 0.509 91 L N -0.945 120.315 121.223 0.062 0.000 2.447 91 L HA 0.058 4.236 4.340 -0.271 0.000 0.225 91 L C 1.266 178.093 176.870 -0.071 0.000 1.148 91 L CA 1.056 55.904 54.840 0.013 0.000 0.808 91 L CB -0.546 41.512 42.059 -0.002 0.000 0.928 91 L HN 0.259 nan 8.230 nan 0.000 0.448 92 F N -0.250 119.846 119.950 0.243 0.000 2.684 92 F HA 0.286 4.660 4.527 -0.255 0.000 0.298 92 F C 1.608 177.579 175.800 0.284 0.000 1.120 92 F CA -0.660 57.495 58.000 0.258 0.000 1.332 92 F CB -0.087 39.072 39.000 0.266 0.000 0.986 92 F HN -0.121 nan 8.300 nan 0.000 0.524 93 G N 0.682 109.724 108.800 0.404 0.000 2.614 93 G HA2 0.065 3.863 3.960 -0.271 0.000 0.239 93 G HA3 0.065 3.863 3.960 -0.271 0.000 0.239 93 G C -0.560 174.340 174.900 -0.000 0.000 1.240 93 G CA -0.215 44.986 45.100 0.168 0.000 0.842 93 G HN 0.202 nan 8.290 nan 0.000 0.584 94 N N -0.696 117.899 118.700 -0.174 0.000 2.430 94 N HA 0.274 4.851 4.740 -0.271 0.000 0.290 94 N C 0.288 175.714 175.510 -0.140 0.000 1.063 94 N CA -0.307 52.681 53.050 -0.104 0.000 0.883 94 N CB 1.831 40.276 38.487 -0.069 0.000 1.465 94 N HN 0.456 nan 8.380 nan 0.000 0.493 95 T N -0.189 114.310 114.554 -0.091 0.000 3.200 95 T HA 0.270 4.457 4.350 -0.271 0.000 0.284 95 T C 1.004 175.666 174.700 -0.063 0.000 1.009 95 T CA -0.186 61.864 62.100 -0.083 0.000 0.907 95 T CB 0.239 69.066 68.868 -0.068 0.000 1.120 95 T HN 0.364 nan 8.240 nan 0.000 0.534 96 K N 1.004 121.370 120.400 -0.057 0.000 2.062 96 K HA 0.111 4.268 4.320 -0.271 0.000 0.205 96 K C 0.833 177.406 176.600 -0.046 0.000 1.051 96 K CA 0.717 56.977 56.287 -0.045 0.000 0.941 96 K CB 0.030 32.509 32.500 -0.035 0.000 0.719 96 K HN 0.113 nan 8.250 nan 0.000 0.440 97 K N 0.780 121.146 120.400 -0.057 0.000 2.211 97 K HA 0.227 4.384 4.320 -0.271 0.000 0.275 97 K C -0.084 176.479 176.600 -0.061 0.000 1.024 97 K CA 0.307 56.560 56.287 -0.056 0.000 0.887 97 K CB 1.077 33.538 32.500 -0.065 0.000 1.084 97 K HN 0.292 nan 8.250 nan 0.000 0.463 98 G N 3.235 112.006 108.800 -0.048 0.000 2.707 98 G HA2 -0.316 3.481 3.960 -0.271 0.000 0.279 98 G HA3 -0.316 3.481 3.960 -0.271 0.000 0.279 98 G C 0.105 174.976 174.900 -0.048 0.000 1.345 98 G CA 0.022 45.095 45.100 -0.044 0.000 0.912 98 G HN 0.724 nan 8.290 nan 0.000 0.563 99 N N 0.063 118.739 118.700 -0.039 0.000 2.230 99 N HA 0.082 4.659 4.740 -0.271 0.000 0.202 99 N C 0.503 175.993 175.510 -0.033 0.000 1.119 99 N CA 0.547 53.577 53.050 -0.034 0.000 0.851 99 N CB 0.602 39.077 38.487 -0.021 0.000 0.990 99 N HN 0.615 nan 8.380 nan 0.000 0.497 100 K N 1.784 122.156 120.400 -0.047 0.000 2.464 100 K HA 0.358 4.515 4.320 -0.271 0.000 0.252 100 K C -2.621 173.904 176.600 -0.125 0.000 1.000 100 K CA -1.593 54.669 56.287 -0.041 0.000 0.951 100 K CB 1.118 33.609 32.500 -0.015 0.000 1.183 100 K HN -0.206 nan 8.250 nan 0.000 0.445 101 P HA -0.075 nan 4.420 nan 0.000 0.267 101 P C -1.093 175.758 177.300 -0.748 0.000 1.195 101 P CA 0.076 62.903 63.100 -0.456 0.000 0.773 101 P CB 0.465 31.861 31.700 -0.507 0.000 0.837 102 D N 1.489 121.495 120.400 -0.657 0.000 2.453 102 D HA 0.188 4.665 4.640 -0.271 0.000 0.238 102 D C -0.456 175.670 176.300 -0.291 0.000 1.088 102 D CA -0.379 53.357 54.000 -0.440 0.000 0.854 102 D CB 0.221 40.861 40.800 -0.268 0.000 1.076 102 D HN 0.101 nan 8.370 nan 0.000 0.533 103 F N 1.710 121.860 119.950 0.334 0.000 2.663 103 F HA 0.142 4.502 4.527 -0.279 0.000 0.299 103 F C 1.478 177.443 175.800 0.274 0.000 1.143 103 F CA -0.303 57.897 58.000 0.332 0.000 1.387 103 F CB -0.053 39.170 39.000 0.372 0.000 1.019 103 F HN 0.411 nan 8.300 nan 0.000 0.523 104 H N -0.257 118.893 119.070 0.133 0.000 2.553 104 H HA 0.141 4.533 4.556 -0.273 0.000 0.269 104 H C 1.808 177.129 175.328 -0.013 0.000 1.011 104 H CA 0.482 56.562 56.048 0.054 0.000 1.150 104 H CB 0.032 29.807 29.762 0.022 0.000 1.339 104 H HN 0.338 nan 8.280 nan 0.000 0.604 105 L N -0.664 120.612 121.223 0.088 0.000 2.858 105 L HA 0.436 4.613 4.340 -0.271 0.000 0.251 105 L C 0.503 177.086 176.870 -0.477 0.000 1.149 105 L CA -0.200 54.566 54.840 -0.124 0.000 0.955 105 L CB 0.255 42.338 42.059 0.039 0.000 1.289 105 L HN 0.146 nan 8.230 nan 0.000 0.542 106 A N 0.713 123.354 122.820 -0.298 0.000 2.316 106 A HA 0.262 4.419 4.320 -0.271 0.000 0.284 106 A C 0.160 177.527 177.584 -0.362 0.000 1.115 106 A CA -0.312 51.448 52.037 -0.462 0.000 0.812 106 A CB 0.553 19.544 19.000 -0.016 0.000 1.064 106 A HN 0.188 nan 8.150 nan 0.000 0.489 107 K N 0.431 120.612 120.400 -0.365 0.000 2.455 107 K HA 0.027 4.185 4.320 -0.271 0.000 0.269 107 K C 0.540 177.057 176.600 -0.137 0.000 0.972 107 K CA 0.569 56.715 56.287 -0.236 0.000 0.938 107 K CB 0.266 32.643 32.500 -0.206 0.000 0.931 107 K HN 0.864 nan 8.250 nan 0.000 0.507 108 E N 2.915 123.053 120.200 -0.104 0.000 2.319 108 E HA 0.160 4.347 4.350 -0.271 0.000 0.268 108 E C -2.170 174.418 176.600 -0.020 0.000 1.050 108 E CA -1.749 54.601 56.400 -0.084 0.000 0.878 108 E CB 1.225 30.872 29.700 -0.088 0.000 1.066 108 E HN 0.279 nan 8.360 nan 0.000 0.406 109 P HA -0.281 nan 4.420 nan 0.000 0.216 109 P C 0.509 177.787 177.300 -0.037 0.000 1.167 109 P CA 1.835 64.975 63.100 0.067 0.000 0.914 109 P CB -0.055 31.650 31.700 0.009 0.000 0.793 110 N N -0.019 118.637 118.700 -0.072 0.000 2.084 110 N HA -0.162 4.416 4.740 -0.271 0.000 0.190 110 N C 1.383 176.869 175.510 -0.039 0.000 1.030 110 N CA 1.358 54.350 53.050 -0.096 0.000 0.849 110 N CB -0.925 37.526 38.487 -0.061 0.000 1.012 110 N HN 0.428 nan 8.380 nan 0.000 0.423 111 E N 0.457 120.661 120.200 0.006 0.000 2.502 111 E HA 0.187 4.375 4.350 -0.271 0.000 0.194 111 E C 1.327 178.002 176.600 0.126 0.000 1.062 111 E CA 0.316 56.751 56.400 0.059 0.000 0.867 111 E CB 0.124 29.842 29.700 0.030 0.000 0.888 111 E HN 0.398 nan 8.360 nan 0.000 0.510 112 A N 1.184 124.085 122.820 0.135 0.000 1.942 112 A HA 0.044 4.201 4.320 -0.271 0.000 0.209 112 A C 2.012 179.847 177.584 0.419 0.000 1.214 112 A CA -0.019 52.193 52.037 0.291 0.000 0.686 112 A CB -0.227 18.969 19.000 0.326 0.000 0.871 112 A HN 0.211 nan 8.150 nan 0.000 0.460 113 L N 0.177 121.391 121.223 -0.014 0.000 1.971 113 L HA -0.148 4.030 4.340 -0.271 0.000 0.215 113 L C 2.086 179.008 176.870 0.086 0.000 1.072 113 L CA 2.401 56.970 54.840 -0.452 0.000 0.758 113 L CB -0.731 40.785 42.059 -0.905 0.000 0.889 113 L HN 0.335 nan 8.230 nan 0.000 0.433 114 I N -1.124 119.492 120.570 0.077 0.000 2.361 114 I HA -0.247 3.761 4.170 -0.271 0.000 0.251 114 I C 2.214 178.475 176.117 0.240 0.000 1.133 114 I CA 1.196 62.570 61.300 0.124 0.000 1.413 114 I CB -0.596 37.456 38.000 0.086 0.000 1.073 114 I HN 0.367 nan 8.210 nan 0.000 0.424 115 F N -0.314 119.758 119.950 0.204 0.000 2.146 115 F HA -0.263 4.099 4.527 -0.275 0.000 0.298 115 F C 2.383 178.393 175.800 0.349 0.000 1.096 115 F CA 1.834 60.003 58.000 0.282 0.000 1.275 115 F CB -0.661 38.491 39.000 0.254 0.000 1.008 115 F HN 0.217 nan 8.300 nan 0.000 0.480 116 Y N 1.804 122.357 120.300 0.420 0.000 2.053 116 Y HA -0.329 4.058 4.550 -0.271 0.000 0.277 116 Y C 2.395 178.430 175.900 0.226 0.000 1.159 116 Y CA 2.182 60.499 58.100 0.363 0.000 1.125 116 Y CB -1.214 37.562 38.460 0.527 0.000 0.969 116 Y HN 0.070 nan 8.280 nan 0.000 0.492 117 N N 0.602 119.379 118.700 0.128 0.000 2.094 117 N HA -0.215 4.362 4.740 -0.271 0.000 0.191 117 N C 1.877 177.398 175.510 0.017 0.000 1.023 117 N CA 1.777 54.811 53.050 -0.027 0.000 0.857 117 N CB -0.435 38.066 38.487 0.023 0.000 1.013 117 N HN 0.446 nan 8.380 nan 0.000 0.426 118 K N 0.647 121.097 120.400 0.083 0.000 2.103 118 K HA -0.027 4.131 4.320 -0.271 0.000 0.207 118 K C 2.069 178.841 176.600 0.287 0.000 1.048 118 K CA 0.865 57.254 56.287 0.171 0.000 0.930 118 K CB -0.060 32.565 32.500 0.207 0.000 0.716 118 K HN 0.203 nan 8.250 nan 0.000 0.444 119 I N 0.419 121.017 120.570 0.045 0.000 2.500 119 I HA -0.197 3.810 4.170 -0.271 0.000 0.252 119 I C 2.007 178.187 176.117 0.104 0.000 1.142 119 I CA 0.787 62.048 61.300 -0.066 0.000 1.451 119 I CB -0.170 37.809 38.000 -0.036 0.000 1.093 119 I HN 0.090 nan 8.210 nan 0.000 0.430 120 I N 1.060 121.671 120.570 0.068 0.000 2.286 120 I HA -0.283 3.724 4.170 -0.271 0.000 0.248 120 I C 1.921 178.132 176.117 0.155 0.000 1.115 120 I CA 1.496 62.853 61.300 0.095 0.000 1.392 120 I CB -0.457 37.437 38.000 -0.178 0.000 1.065 120 I HN 0.202 nan 8.210 nan 0.000 0.418 121 D N 0.529 120.988 120.400 0.098 0.000 2.084 121 D HA -0.196 4.282 4.640 -0.271 0.000 0.196 121 D C 2.077 178.452 176.300 0.126 0.000 0.985 121 D CA 0.955 55.011 54.000 0.094 0.000 0.826 121 D CB -0.183 40.656 40.800 0.065 0.000 0.978 121 D HN 0.117 nan 8.370 nan 0.000 0.456 122 E N -0.058 120.229 120.200 0.145 0.000 2.086 122 E HA -0.200 3.988 4.350 -0.271 0.000 0.200 122 E C 1.814 178.452 176.600 0.063 0.000 1.012 122 E CA 0.968 57.431 56.400 0.105 0.000 0.812 122 E CB -0.508 29.240 29.700 0.081 0.000 0.743 122 E HN 0.228 nan 8.360 nan 0.000 0.453 123 F N 1.063 121.043 119.950 0.050 0.000 2.025 123 F HA -0.252 4.110 4.527 -0.274 0.000 0.297 123 F C 2.273 178.117 175.800 0.073 0.000 1.132 123 F CA 1.981 60.016 58.000 0.059 0.000 1.191 123 F CB -0.558 38.464 39.000 0.038 0.000 0.963 123 F HN 0.034 nan 8.300 nan 0.000 0.481 124 K N 0.065 120.618 120.400 0.255 0.000 2.015 124 K HA -0.302 3.855 4.320 -0.271 0.000 0.216 124 K C 2.115 178.783 176.600 0.114 0.000 1.052 124 K CA 2.127 58.492 56.287 0.130 0.000 0.937 124 K CB -0.477 32.066 32.500 0.071 0.000 0.719 124 K HN 0.186 nan 8.250 nan 0.000 0.446 125 K N 1.266 121.726 120.400 0.101 0.000 2.103 125 K HA -0.208 3.949 4.320 -0.271 0.000 0.207 125 K C 1.939 178.598 176.600 0.097 0.000 1.048 125 K CA 1.546 57.881 56.287 0.080 0.000 0.930 125 K CB 0.090 32.629 32.500 0.064 0.000 0.716 125 K HN 0.211 nan 8.250 nan 0.000 0.444 126 Q N -1.585 118.290 119.800 0.125 0.000 2.425 126 Q HA -0.076 4.101 4.340 -0.271 0.000 0.204 126 Q C 0.637 176.760 176.000 0.205 0.000 0.933 126 Q CA 0.431 56.308 55.803 0.123 0.000 0.939 126 Q CB 0.424 29.206 28.738 0.074 0.000 1.044 126 Q HN 0.371 nan 8.270 nan 0.000 0.513 127 Y N -0.737 119.607 120.300 0.074 0.000 3.312 127 Y HA 0.324 4.709 4.550 -0.274 0.000 0.180 127 Y C -0.708 175.221 175.900 0.048 0.000 0.891 127 Y CA 0.093 58.233 58.100 0.067 0.000 1.762 127 Y CB 0.906 39.426 38.460 0.101 0.000 1.441 127 Y HN -0.109 nan 8.280 nan 0.000 0.362 128 N N 0.796 119.494 118.700 -0.003 0.000 3.134 128 N HA 0.031 4.608 4.740 -0.271 0.000 0.235 128 N C -0.608 174.802 175.510 -0.166 0.000 1.092 128 N CA 0.392 53.361 53.050 -0.134 0.000 1.038 128 N CB 1.272 39.617 38.487 -0.235 0.000 1.684 128 N HN 0.251 nan 8.380 nan 0.000 0.551 129 D N 1.423 121.771 120.400 -0.086 0.000 2.127 129 D HA -0.174 4.304 4.640 -0.271 0.000 0.190 129 D C 0.673 176.903 176.300 -0.117 0.000 1.000 129 D CA 1.923 55.879 54.000 -0.074 0.000 0.839 129 D CB 0.197 40.969 40.800 -0.047 0.000 0.955 129 D HN 0.558 nan 8.370 nan 0.000 0.446 130 D N -0.756 119.565 120.400 -0.132 0.000 2.309 130 D HA -0.087 4.390 4.640 -0.271 0.000 0.212 130 D C 1.264 177.458 176.300 -0.176 0.000 0.968 130 D CA 0.663 54.585 54.000 -0.130 0.000 0.882 130 D CB 0.085 40.819 40.800 -0.110 0.000 0.918 130 D HN 0.186 nan 8.370 nan 0.000 0.503 131 K N -0.048 120.178 120.400 -0.290 0.000 2.417 131 K HA 0.216 4.374 4.320 -0.271 0.000 0.196 131 K C 0.084 176.556 176.600 -0.214 0.000 1.023 131 K CA 0.022 56.107 56.287 -0.337 0.000 1.122 131 K CB 1.011 33.011 32.500 -0.832 0.000 0.850 131 K HN 0.231 nan 8.250 nan 0.000 0.521 132 I N 1.294 121.763 120.570 -0.168 0.000 2.500 132 I HA 0.221 4.228 4.170 -0.271 0.000 0.286 132 I C -0.655 175.389 176.117 -0.122 0.000 1.063 132 I CA -0.920 60.289 61.300 -0.151 0.000 1.062 132 I CB 1.833 39.748 38.000 -0.142 0.000 1.223 132 I HN -0.335 nan 8.210 nan 0.000 0.435 133 K N 6.079 126.409 120.400 -0.118 0.000 2.267 133 K HA 0.678 4.835 4.320 -0.271 0.000 0.246 133 K C -0.520 176.035 176.600 -0.075 0.000 0.954 133 K CA -0.555 55.682 56.287 -0.082 0.000 0.824 133 K CB 1.889 34.350 32.500 -0.066 0.000 1.167 133 K HN 0.504 nan 8.250 nan 0.000 0.431 134 I N -2.393 118.158 120.570 -0.031 0.000 3.436 134 I HA 0.731 4.738 4.170 -0.271 0.000 0.300 134 I C 0.315 176.461 176.117 0.049 0.000 1.131 134 I CA -0.808 60.513 61.300 0.035 0.000 1.001 134 I CB 1.090 39.123 38.000 0.056 0.000 1.305 134 I HN 0.596 nan 8.210 nan 0.000 0.494 135 G N 0.853 109.716 108.800 0.105 0.000 3.387 135 G HA2 0.322 4.119 3.960 -0.271 0.000 0.195 135 G HA3 0.322 4.119 3.960 -0.271 0.000 0.195 135 G C -0.496 174.461 174.900 0.096 0.000 1.853 135 G CA -0.235 44.894 45.100 0.049 0.000 0.879 135 G HN 0.746 nan 8.290 nan 0.000 0.651 136 K N -0.015 120.443 120.400 0.097 0.000 2.865 136 K HA 0.253 4.410 4.320 -0.271 0.000 0.215 136 K C -1.043 175.669 176.600 0.186 0.000 1.120 136 K CA -0.708 55.664 56.287 0.141 0.000 1.037 136 K CB 0.376 32.929 32.500 0.088 0.000 1.233 136 K HN 0.268 nan 8.250 nan 0.000 0.577 137 F N 2.432 122.436 119.950 0.090 0.000 2.439 137 F HA -0.144 4.227 4.527 -0.260 0.000 0.417 137 F C 1.376 177.199 175.800 0.037 0.000 0.957 137 F CA 2.294 60.316 58.000 0.037 0.000 1.146 137 F CB 0.418 39.485 39.000 0.111 0.000 0.911 137 F HN 0.913 nan 8.300 nan 0.000 0.531 138 G N 3.593 112.599 108.800 0.343 0.000 2.195 138 G HA2 -0.314 3.483 3.960 -0.271 0.000 0.246 138 G HA3 -0.314 3.483 3.960 -0.271 0.000 0.246 138 G C -0.164 174.842 174.900 0.177 0.000 0.984 138 G CA 0.098 45.386 45.100 0.314 0.000 0.633 138 G HN 0.708 nan 8.290 nan 0.000 0.525 139 N N -0.329 118.456 118.700 0.141 0.000 2.399 139 N HA 0.445 5.022 4.740 -0.271 0.000 0.295 139 N C -0.437 175.145 175.510 0.120 0.000 1.048 139 N CA -0.770 52.358 53.050 0.129 0.000 0.886 139 N CB 1.316 39.870 38.487 0.111 0.000 1.185 139 N HN 0.220 nan 8.380 nan 0.000 0.487 140 Y N 2.940 123.269 120.300 0.048 0.000 2.805 140 Y HA -0.061 4.328 4.550 -0.268 0.000 0.331 140 Y C -0.368 175.550 175.900 0.031 0.000 1.241 140 Y CA 0.702 58.824 58.100 0.036 0.000 1.546 140 Y CB 0.195 38.675 38.460 0.032 0.000 1.248 140 Y HN 0.399 nan 8.280 nan 0.000 0.559 141 M N 4.607 123.802 119.600 -0.674 0.000 2.821 141 M HA 0.300 4.617 4.480 -0.271 0.000 0.304 141 M C -0.853 174.951 176.300 -0.827 0.000 1.233 141 M CA -0.996 53.971 55.300 -0.555 0.000 0.851 141 M CB 2.100 34.543 32.600 -0.262 0.000 1.723 141 M HN 0.717 nan 8.290 nan 0.000 0.493 142 N N 1.065 119.528 118.700 -0.394 0.000 2.685 142 N HA 0.407 4.985 4.740 -0.271 0.000 0.252 142 N C -2.029 173.423 175.510 -0.097 0.000 1.261 142 N CA -0.204 52.707 53.050 -0.233 0.000 0.768 142 N CB 0.718 39.136 38.487 -0.115 0.000 1.304 142 N HN 0.537 nan 8.380 nan 0.000 0.536 143 I N 1.190 121.723 120.570 -0.062 0.000 2.307 143 I HA 0.314 4.322 4.170 -0.271 0.000 0.289 143 I C -0.341 175.787 176.117 0.018 0.000 1.021 143 I CA -0.830 60.460 61.300 -0.016 0.000 1.224 143 I CB 0.908 38.911 38.000 0.005 0.000 1.376 143 I HN 0.268 nan 8.210 nan 0.000 0.470 144 D N 6.629 127.037 120.400 0.013 0.000 2.312 144 D HA 0.273 4.750 4.640 -0.271 0.000 0.252 144 D C -0.348 175.971 176.300 0.032 0.000 1.150 144 D CA 0.075 54.089 54.000 0.022 0.000 0.870 144 D CB 2.274 43.083 40.800 0.015 0.000 1.153 144 D HN 0.119 nan 8.370 nan 0.000 0.457 145 V N 2.720 122.661 119.914 0.044 0.000 2.409 145 V HA 0.133 4.090 4.120 -0.271 0.000 0.290 145 V C 0.409 176.532 176.094 0.047 0.000 1.017 145 V CA -0.726 61.608 62.300 0.058 0.000 0.841 145 V CB 1.794 33.673 31.823 0.094 0.000 1.003 145 V HN 0.453 nan 8.190 nan 0.000 0.426 146 T N 4.708 119.287 114.554 0.042 0.000 3.842 146 T HA 0.109 4.296 4.350 -0.271 0.000 0.267 146 T C 0.643 175.373 174.700 0.050 0.000 1.173 146 T CA -0.043 62.080 62.100 0.038 0.000 1.142 146 T CB -0.940 67.946 68.868 0.030 0.000 1.191 146 T HN 0.553 nan 8.240 nan 0.000 0.895 147 N N 3.380 122.109 118.700 0.048 0.000 2.292 147 N HA -0.067 4.510 4.740 -0.271 0.000 0.258 147 N C -0.134 175.402 175.510 0.043 0.000 1.261 147 N CA 0.561 53.639 53.050 0.048 0.000 0.845 147 N CB 0.557 39.063 38.487 0.032 0.000 1.064 147 N HN 0.545 nan 8.380 nan 0.000 0.471 148 D N 1.700 122.129 120.400 0.048 0.000 2.477 148 D HA 0.458 4.935 4.640 -0.271 0.000 0.239 148 D C 0.742 177.050 176.300 0.014 0.000 1.102 148 D CA -0.306 53.720 54.000 0.044 0.000 0.901 148 D CB -0.036 40.816 40.800 0.086 0.000 1.026 148 D HN 0.665 nan 8.370 nan 0.000 0.515 149 G N 3.778 112.584 108.800 0.011 0.000 4.083 149 G HA2 -0.080 3.717 3.960 -0.271 0.000 0.179 149 G HA3 -0.080 3.717 3.960 -0.271 0.000 0.179 149 G C -1.787 173.120 174.900 0.012 0.000 2.061 149 G CA -0.107 44.995 45.100 0.002 0.000 1.122 149 G HN 0.572 nan 8.290 nan 0.000 0.350 150 P HA 0.733 nan 4.420 nan 0.000 0.293 150 P C -1.077 176.239 177.300 0.026 0.000 1.304 150 P CA -0.389 62.721 63.100 0.016 0.000 0.767 150 P CB 1.674 33.380 31.700 0.011 0.000 1.247 151 V N -0.686 119.242 119.914 0.025 0.000 2.637 151 V HA 0.230 4.188 4.120 -0.271 0.000 0.274 151 V C -0.535 175.575 176.094 0.027 0.000 1.004 151 V CA -0.495 61.832 62.300 0.045 0.000 0.894 151 V CB 1.108 32.958 31.823 0.044 0.000 1.046 151 V HN 0.611 nan 8.190 nan 0.000 0.467 152 T N 5.785 120.353 114.554 0.022 0.000 2.771 152 T HA 0.788 4.976 4.350 -0.271 0.000 0.281 152 T C -0.376 174.339 174.700 0.025 0.000 0.982 152 T CA -0.217 61.897 62.100 0.022 0.000 0.978 152 T CB 1.627 70.497 68.868 0.002 0.000 0.930 152 T HN 0.314 nan 8.240 nan 0.000 0.447 153 I N 3.013 123.607 120.570 0.041 0.000 2.530 153 I HA 0.459 4.466 4.170 -0.271 0.000 0.297 153 I C -0.803 175.384 176.117 0.117 0.000 1.011 153 I CA -0.958 60.370 61.300 0.045 0.000 1.107 153 I CB 1.483 39.482 38.000 -0.000 0.000 1.285 153 I HN 0.587 nan 8.210 nan 0.000 0.436 154 Y N 6.324 126.612 120.300 -0.020 0.000 2.393 154 Y HA 0.795 5.159 4.550 -0.309 0.000 0.341 154 Y C -1.244 174.662 175.900 0.009 0.000 0.988 154 Y CA -0.857 57.238 58.100 -0.008 0.000 1.078 154 Y CB 1.257 39.700 38.460 -0.028 0.000 1.203 154 Y HN 0.431 nan 8.280 nan 0.000 0.453 155 I N 5.216 125.439 120.570 -0.579 0.000 2.619 155 I HA 0.283 4.291 4.170 -0.271 0.000 0.292 155 I C -1.422 174.353 176.117 -0.570 0.000 1.100 155 I CA -0.667 60.413 61.300 -0.367 0.000 1.043 155 I CB 2.111 40.048 38.000 -0.106 0.000 1.239 155 I HN 0.592 nan 8.210 nan 0.000 0.420 156 D N 3.364 123.581 120.400 -0.305 0.000 2.473 156 D HA 0.183 4.661 4.640 -0.271 0.000 0.253 156 D C 0.986 177.223 176.300 -0.105 0.000 1.233 156 D CA -0.098 53.786 54.000 -0.193 0.000 0.908 156 D CB 1.582 42.333 40.800 -0.082 0.000 1.170 156 D HN 0.703 nan 8.370 nan 0.000 0.558 157 T N 0.729 115.207 114.554 -0.128 0.000 2.759 157 T HA -0.203 3.984 4.350 -0.271 0.000 0.269 157 T C 1.506 176.036 174.700 -0.284 0.000 1.042 157 T CA 1.044 62.996 62.100 -0.246 0.000 1.140 157 T CB -0.336 68.382 68.868 -0.250 0.000 0.864 157 T HN 0.466 nan 8.240 nan 0.000 0.455 158 H N 1.037 120.051 119.070 -0.092 0.000 2.560 158 H HA 0.053 4.444 4.556 -0.274 0.000 0.283 158 H C 1.025 176.302 175.328 -0.083 0.000 1.028 158 H CA 1.047 57.035 56.048 -0.100 0.000 1.221 158 H CB -0.198 29.497 29.762 -0.111 0.000 1.363 158 H HN 0.431 nan 8.280 nan 0.000 0.594 159 D N 0.205 120.602 120.400 -0.005 0.000 2.328 159 D HA 0.177 4.655 4.640 -0.271 0.000 0.226 159 D C 0.291 176.549 176.300 -0.070 0.000 1.066 159 D CA 0.252 54.242 54.000 -0.018 0.000 0.861 159 D CB 0.486 41.282 40.800 -0.006 0.000 0.912 159 D HN 0.302 nan 8.370 nan 0.000 0.521 160 I N 0.004 120.496 120.570 -0.130 0.000 2.769 160 I HA 0.137 4.145 4.170 -0.271 0.000 0.298 160 I C 0.174 176.199 176.117 -0.155 0.000 1.128 160 I CA -1.080 60.114 61.300 -0.177 0.000 1.031 160 I CB 1.936 39.730 38.000 -0.344 0.000 1.235 160 I HN -0.259 nan 8.210 nan 0.000 0.423 161 N N 0.000 118.632 118.700 -0.114 0.000 1.763 161 N HA 0.000 4.577 4.740 -0.271 0.000 0.220 161 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 161 N CB 0.000 38.442 38.487 -0.075 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667