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 1w0m_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLPILIINF KAYGEAAGKR AVELAKAAER AARELGVNIV VAPNHLELGL DATA SEQUENCE VSQSVDIPVY AQGADVEAGG AHTAHVSLEN IKEAGGSGVI LNHSEAPLKL DATA SEQUENCE NDLARLVAKA KSLGLDVVVC APDPRTSLAA AALGPHAVAV EPPELIGTGR DATA SEQUENCE AVSRYKPEAI VETVGLVSRH FPEVSVITGA GIESGDDVAA ALRLGTRGVL DATA SEQUENCE LASAAVKAKD PYAKIVELAK PLSELR 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 R N 1.437 121.943 120.500 0.011 0.000 2.389 2 R HA 0.422 4.762 4.340 -0.000 0.000 0.295 2 R C 0.422 176.733 176.300 0.018 0.000 1.075 2 R CA -0.598 55.508 56.100 0.011 0.000 1.005 2 R CB 0.574 30.878 30.300 0.005 0.000 0.987 2 R HN 0.581 nan 8.270 nan 0.000 0.452 3 L N 4.129 125.364 121.223 0.020 0.000 2.293 3 L HA -0.254 4.086 4.340 -0.000 0.000 0.250 3 L C -1.350 175.535 176.870 0.026 0.000 1.091 3 L CA 2.000 56.855 54.840 0.025 0.000 0.838 3 L CB -1.576 40.495 42.059 0.021 0.000 0.949 3 L HN 0.618 nan 8.230 nan 0.000 0.427 4 P HA 0.249 nan 4.420 nan 0.000 0.271 4 P C -0.605 176.703 177.300 0.014 0.000 1.226 4 P CA 0.484 63.595 63.100 0.019 0.000 0.765 4 P CB 0.606 32.314 31.700 0.013 0.000 0.835 5 I N 3.445 124.026 120.570 0.018 0.000 2.689 5 I HA 0.535 4.705 4.170 -0.000 0.000 0.299 5 I C -1.519 174.599 176.117 0.003 0.000 1.059 5 I CA -1.417 59.886 61.300 0.006 0.000 1.055 5 I CB 2.039 40.051 38.000 0.020 0.000 1.243 5 I HN 0.126 nan 8.210 nan 0.000 0.425 6 L N 8.161 129.374 121.223 -0.017 0.000 2.372 6 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 6 L C -1.583 175.266 176.870 -0.036 0.000 0.988 6 L CA -0.094 54.739 54.840 -0.012 0.000 0.833 6 L CB 1.379 43.431 42.059 -0.011 0.000 1.236 6 L HN 0.398 nan 8.230 nan 0.000 0.410 7 I N 6.259 126.817 120.570 -0.019 0.000 2.362 7 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 7 I C -0.554 175.572 176.117 0.014 0.000 0.994 7 I CA -0.663 60.611 61.300 -0.044 0.000 1.158 7 I CB 1.545 39.535 38.000 -0.016 0.000 1.315 7 I HN 0.407 nan 8.210 nan 0.000 0.451 8 I N 5.256 125.841 120.570 0.025 0.000 2.297 8 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 8 I C 0.011 176.223 176.117 0.159 0.000 1.033 8 I CA -0.307 61.076 61.300 0.138 0.000 1.253 8 I CB 0.618 38.775 38.000 0.262 0.000 1.396 8 I HN 0.546 nan 8.210 nan 0.000 0.476 9 N N 6.113 124.918 118.700 0.176 0.000 2.420 9 N HA 0.195 4.935 4.740 -0.000 0.000 0.249 9 N C 0.359 176.077 175.510 0.348 0.000 1.033 9 N CA -0.286 52.851 53.050 0.145 0.000 0.944 9 N CB 0.566 39.100 38.487 0.079 0.000 1.113 9 N HN 0.208 nan 8.380 nan 0.000 0.502 10 F N 3.140 123.106 119.950 0.027 0.000 2.604 10 F HA 0.116 4.643 4.527 -0.000 0.000 0.298 10 F C 1.517 177.358 175.800 0.068 0.000 1.131 10 F CA 0.040 58.086 58.000 0.077 0.000 1.457 10 F CB -0.766 38.257 39.000 0.039 0.000 1.095 10 F HN 0.489 nan 8.300 nan 0.000 0.574 11 K N -0.378 120.085 120.400 0.105 0.000 2.020 11 K HA -0.286 4.034 4.320 -0.000 0.000 0.142 11 K C 0.757 177.274 176.600 -0.138 0.000 1.458 11 K CA 1.196 57.395 56.287 -0.147 0.000 0.544 11 K CB -1.451 30.826 32.500 -0.372 0.000 0.566 11 K HN 0.140 nan 8.250 nan 0.000 0.927 12 A N 0.442 123.093 122.820 -0.281 0.000 2.637 12 A HA 0.312 4.632 4.320 -0.000 0.000 0.293 12 A C -0.628 176.885 177.584 -0.119 0.000 1.216 12 A CA -0.248 51.691 52.037 -0.163 0.000 0.956 12 A CB -0.142 18.758 19.000 -0.167 0.000 1.174 12 A HN 0.387 nan 8.150 nan 0.000 0.525 13 Y N -0.640 119.658 120.300 -0.004 0.000 2.610 13 Y HA 0.188 4.738 4.550 -0.000 0.000 0.332 13 Y C 1.858 177.744 175.900 -0.023 0.000 1.201 13 Y CA 0.563 58.652 58.100 -0.019 0.000 1.465 13 Y CB 0.903 39.342 38.460 -0.036 0.000 1.283 13 Y HN 0.303 nan 8.280 nan 0.000 0.563 14 G N 2.247 111.142 108.800 0.157 0.000 2.432 14 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 14 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 14 G C 1.182 176.107 174.900 0.042 0.000 1.135 14 G CA 0.609 45.753 45.100 0.074 0.000 0.767 14 G HN 0.679 nan 8.290 nan 0.000 0.550 15 E N 0.464 120.682 120.200 0.030 0.000 2.267 15 E HA 0.091 4.441 4.350 -0.000 0.000 0.197 15 E C 2.127 178.677 176.600 -0.084 0.000 0.998 15 E CA 1.040 57.412 56.400 -0.047 0.000 0.830 15 E CB -0.078 29.553 29.700 -0.115 0.000 0.751 15 E HN 0.420 nan 8.360 nan 0.000 0.491 16 A N -0.383 122.403 122.820 -0.056 0.000 2.564 16 A HA 0.650 4.970 4.320 -0.000 0.000 0.279 16 A C 0.634 178.225 177.584 0.011 0.000 1.232 16 A CA 0.102 52.053 52.037 -0.143 0.000 0.950 16 A CB 0.222 19.013 19.000 -0.349 0.000 1.138 16 A HN 0.177 nan 8.150 nan 0.000 0.526 17 A N -1.191 121.651 122.820 0.037 0.000 2.252 17 A HA 0.724 5.044 4.320 -0.000 0.000 0.305 17 A C 1.327 178.940 177.584 0.047 0.000 1.097 17 A CA 0.285 52.358 52.037 0.061 0.000 0.849 17 A CB -0.360 18.670 19.000 0.050 0.000 1.142 17 A HN 1.991 nan 8.150 nan 0.000 0.499 18 G N 0.413 109.244 108.800 0.053 0.000 2.614 18 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.303 18 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.303 18 G C 0.821 175.749 174.900 0.046 0.000 1.270 18 G CA 1.007 46.132 45.100 0.042 0.000 0.988 18 G HN 0.880 nan 8.290 nan 0.000 0.551 19 K N 0.183 120.602 120.400 0.032 0.000 2.152 19 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 19 K C 2.731 179.346 176.600 0.027 0.000 1.048 19 K CA 1.536 57.840 56.287 0.029 0.000 0.933 19 K CB -0.226 32.285 32.500 0.017 0.000 0.721 19 K HN 0.349 nan 8.250 nan 0.000 0.447 20 R N -0.051 120.457 120.500 0.012 0.000 2.159 20 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 20 R C 1.985 178.275 176.300 -0.016 0.000 1.131 20 R CA 1.206 57.296 56.100 -0.018 0.000 0.982 20 R CB -0.632 29.643 30.300 -0.041 0.000 0.868 20 R HN 0.265 nan 8.270 nan 0.000 0.453 21 A N 0.237 123.092 122.820 0.058 0.000 1.877 21 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 21 A C 2.424 180.145 177.584 0.228 0.000 1.186 21 A CA 1.518 53.673 52.037 0.197 0.000 0.620 21 A CB -0.476 18.673 19.000 0.248 0.000 0.822 21 A HN 0.109 nan 8.150 nan 0.000 0.443 22 V N 0.060 120.052 119.914 0.129 0.000 2.358 22 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 22 V C 2.383 178.525 176.094 0.081 0.000 1.047 22 V CA 2.176 64.539 62.300 0.104 0.000 1.035 22 V CB -0.877 30.985 31.823 0.066 0.000 0.658 22 V HN 0.626 nan 8.190 nan 0.000 0.452 23 E N -0.128 120.099 120.200 0.044 0.000 2.058 23 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 23 E C 2.145 178.758 176.600 0.022 0.000 0.997 23 E CA 1.427 57.840 56.400 0.020 0.000 0.801 23 E CB -0.248 29.448 29.700 -0.006 0.000 0.746 23 E HN 0.369 nan 8.360 nan 0.000 0.450 24 L N 0.945 122.162 121.223 -0.011 0.000 2.046 24 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 24 L C 2.204 179.148 176.870 0.124 0.000 1.077 24 L CA 1.980 56.787 54.840 -0.054 0.000 0.747 24 L CB -0.728 41.091 42.059 -0.401 0.000 0.896 24 L HN 0.045 nan 8.230 nan 0.000 0.432 25 A N -0.891 122.080 122.820 0.252 0.000 1.933 25 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 25 A C 2.352 180.017 177.584 0.135 0.000 1.175 25 A CA 1.919 54.108 52.037 0.253 0.000 0.628 25 A CB -0.481 18.643 19.000 0.207 0.000 0.814 25 A HN 0.489 nan 8.150 nan 0.000 0.444 26 K N -0.496 119.964 120.400 0.099 0.000 2.097 26 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 26 K C 2.272 178.921 176.600 0.082 0.000 1.050 26 K CA 0.937 57.265 56.287 0.068 0.000 0.938 26 K CB -0.254 32.271 32.500 0.041 0.000 0.718 26 K HN 0.445 nan 8.250 nan 0.000 0.442 27 A N 1.422 124.301 122.820 0.099 0.000 1.930 27 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 27 A C 2.336 180.038 177.584 0.197 0.000 1.175 27 A CA 1.715 53.853 52.037 0.169 0.000 0.627 27 A CB -0.564 18.525 19.000 0.148 0.000 0.815 27 A HN 0.316 nan 8.150 nan 0.000 0.443 28 A N -0.295 122.604 122.820 0.133 0.000 1.902 28 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 28 A C 2.019 179.657 177.584 0.091 0.000 1.181 28 A CA 1.795 53.894 52.037 0.103 0.000 0.623 28 A CB -0.516 18.552 19.000 0.113 0.000 0.818 28 A HN 0.671 nan 8.150 nan 0.000 0.443 29 E N -0.272 119.981 120.200 0.089 0.000 2.077 29 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 29 E C 2.264 178.916 176.600 0.087 0.000 0.989 29 E CA 1.112 57.552 56.400 0.067 0.000 0.800 29 E CB -0.096 29.635 29.700 0.051 0.000 0.746 29 E HN 0.598 nan 8.360 nan 0.000 0.452 30 R N 0.065 120.641 120.500 0.126 0.000 2.073 30 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 30 R C 2.479 178.935 176.300 0.260 0.000 1.134 30 R CA 1.227 57.425 56.100 0.163 0.000 0.952 30 R CB -0.400 29.974 30.300 0.123 0.000 0.850 30 R HN 0.183 nan 8.270 nan 0.000 0.433 31 A N 1.306 124.299 122.820 0.289 0.000 1.908 31 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 31 A C 2.386 180.004 177.584 0.057 0.000 1.181 31 A CA 1.822 53.924 52.037 0.108 0.000 0.627 31 A CB -0.713 18.244 19.000 -0.072 0.000 0.818 31 A HN 0.427 nan 8.150 nan 0.000 0.445 32 A N -0.452 122.399 122.820 0.052 0.000 1.902 32 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 32 A C 2.277 179.880 177.584 0.033 0.000 1.181 32 A CA 1.583 53.636 52.037 0.027 0.000 0.623 32 A CB -0.428 18.582 19.000 0.017 0.000 0.818 32 A HN 0.560 nan 8.150 nan 0.000 0.443 33 R N -0.946 119.585 120.500 0.050 0.000 2.073 33 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 33 R C 2.170 178.500 176.300 0.050 0.000 1.120 33 R CA 1.454 57.580 56.100 0.044 0.000 0.967 33 R CB -0.264 30.061 30.300 0.043 0.000 0.862 33 R HN 0.550 nan 8.270 nan 0.000 0.436 34 E N 0.594 120.841 120.200 0.079 0.000 2.110 34 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 34 E C 1.617 178.243 176.600 0.044 0.000 0.988 34 E CA 1.051 57.498 56.400 0.078 0.000 0.804 34 E CB 0.101 29.886 29.700 0.142 0.000 0.745 34 E HN 0.247 nan 8.360 nan 0.000 0.458 35 L N -1.654 119.587 121.223 0.029 0.000 2.529 35 L HA 0.254 4.594 4.340 -0.000 0.000 0.223 35 L C 1.197 178.072 176.870 0.009 0.000 1.113 35 L CA 0.233 55.079 54.840 0.010 0.000 0.861 35 L CB 0.147 42.201 42.059 -0.008 0.000 1.012 35 L HN 0.268 nan 8.230 nan 0.000 0.461 36 G N 1.205 110.013 108.800 0.013 0.000 2.246 36 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 36 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 36 G C -0.152 174.751 174.900 0.005 0.000 1.055 36 G CA 0.192 45.298 45.100 0.010 0.000 0.851 36 G HN 0.129 nan 8.290 nan 0.000 0.500 37 V N -0.052 119.863 119.914 0.002 0.000 2.715 37 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 37 V C 0.353 176.443 176.094 -0.007 0.000 1.054 37 V CA -1.063 61.235 62.300 -0.003 0.000 0.928 37 V CB 1.994 33.812 31.823 -0.008 0.000 1.007 37 V HN 0.374 nan 8.190 nan 0.000 0.437 38 N N 4.134 122.828 118.700 -0.011 0.000 2.448 38 N HA 0.277 5.017 4.740 -0.000 0.000 0.250 38 N C -0.762 174.725 175.510 -0.040 0.000 1.136 38 N CA 0.113 53.149 53.050 -0.023 0.000 0.953 38 N CB -0.101 38.374 38.487 -0.019 0.000 1.251 38 N HN 0.563 nan 8.380 nan 0.000 0.502 39 I N 3.169 123.713 120.570 -0.043 0.000 2.321 39 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 39 I C -0.218 175.839 176.117 -0.100 0.000 0.998 39 I CA -0.971 60.297 61.300 -0.053 0.000 1.227 39 I CB 1.383 39.370 38.000 -0.022 0.000 1.368 39 I HN 0.057 nan 8.210 nan 0.000 0.466 40 V N 7.161 126.974 119.914 -0.168 0.000 2.667 40 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 40 V C -0.142 175.797 176.094 -0.257 0.000 1.048 40 V CA -0.732 61.379 62.300 -0.314 0.000 0.928 40 V CB 2.687 34.125 31.823 -0.641 0.000 1.004 40 V HN 0.405 nan 8.190 nan 0.000 0.444 41 V N 2.599 122.338 119.914 -0.292 0.000 2.604 41 V HA 0.826 4.946 4.120 -0.000 0.000 0.305 41 V C -0.059 175.775 176.094 -0.433 0.000 1.043 41 V CA -0.312 61.801 62.300 -0.312 0.000 0.888 41 V CB 1.993 33.690 31.823 -0.211 0.000 0.995 41 V HN 1.017 nan 8.190 nan 0.000 0.429 42 A N 7.960 130.438 122.820 -0.570 0.000 2.709 42 A HA 0.747 5.067 4.320 -0.000 0.000 0.332 42 A C -2.684 174.502 177.584 -0.663 0.000 1.241 42 A CA -1.452 50.335 52.037 -0.416 0.000 0.782 42 A CB 0.682 19.590 19.000 -0.153 0.000 1.109 42 A HN 0.559 nan 8.150 nan 0.000 0.472 43 P HA 0.152 nan 4.420 nan 0.000 0.276 43 P C -0.248 176.982 177.300 -0.117 0.000 1.261 43 P CA -0.375 62.474 63.100 -0.418 0.000 0.800 43 P CB 0.759 32.332 31.700 -0.213 0.000 1.066 44 N N -0.416 118.293 118.700 0.015 0.000 2.340 44 N HA -0.087 4.653 4.740 -0.000 0.000 0.236 44 N C 1.098 176.598 175.510 -0.016 0.000 1.296 44 N CA 0.286 53.296 53.050 -0.067 0.000 0.896 44 N CB -0.638 37.834 38.487 -0.025 0.000 1.127 44 N HN 0.414 nan 8.380 nan 0.000 0.442 45 H N -0.208 118.860 119.070 -0.002 0.000 2.357 45 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 45 H C 1.433 176.764 175.328 0.006 0.000 1.108 45 H CA 1.759 57.805 56.048 -0.003 0.000 1.273 45 H CB -0.106 29.652 29.762 -0.005 0.000 1.367 45 H HN 0.391 nan 8.280 nan 0.000 0.498 46 L N 0.539 121.845 121.223 0.137 0.000 2.187 46 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 46 L C 1.492 178.404 176.870 0.069 0.000 1.100 46 L CA 0.967 55.857 54.840 0.084 0.000 0.765 46 L CB -0.146 41.950 42.059 0.062 0.000 0.904 46 L HN 0.384 nan 8.230 nan 0.000 0.437 47 E N -0.405 119.839 120.200 0.074 0.000 2.498 47 E HA 0.051 4.401 4.350 -0.000 0.000 0.203 47 E C 1.899 178.531 176.600 0.054 0.000 1.013 47 E CA -0.024 56.417 56.400 0.069 0.000 0.927 47 E CB 0.335 30.092 29.700 0.096 0.000 1.012 47 E HN 0.363 nan 8.360 nan 0.000 0.482 48 L N 1.134 122.390 121.223 0.054 0.000 1.990 48 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 48 L C 2.138 179.026 176.870 0.031 0.000 1.072 48 L CA 2.305 57.168 54.840 0.037 0.000 0.755 48 L CB -0.576 41.521 42.059 0.063 0.000 0.889 48 L HN 0.202 nan 8.230 nan 0.000 0.432 49 G N -0.496 108.324 108.800 0.033 0.000 2.421 49 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 49 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 49 G C 1.523 176.439 174.900 0.027 0.000 1.171 49 G CA 0.914 46.030 45.100 0.027 0.000 0.775 49 G HN 0.375 nan 8.290 nan 0.000 0.543 50 L N 0.831 122.073 121.223 0.032 0.000 2.012 50 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 50 L C 2.932 179.824 176.870 0.037 0.000 1.073 50 L CA 1.595 56.455 54.840 0.034 0.000 0.748 50 L CB -0.630 41.453 42.059 0.041 0.000 0.891 50 L HN 0.090 nan 8.230 nan 0.000 0.431 51 V N -0.967 118.972 119.914 0.041 0.000 2.343 51 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 51 V C 2.578 178.687 176.094 0.025 0.000 1.051 51 V CA 1.802 64.126 62.300 0.042 0.000 1.036 51 V CB -0.659 31.185 31.823 0.035 0.000 0.654 51 V HN 0.510 nan 8.190 nan 0.000 0.451 52 S N -0.551 115.160 115.700 0.018 0.000 2.383 52 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 52 S C 1.801 176.412 174.600 0.019 0.000 1.030 52 S CA 1.418 59.627 58.200 0.016 0.000 1.002 52 S CB -0.299 62.913 63.200 0.019 0.000 0.829 52 S HN 0.682 nan 8.310 nan 0.000 0.467 53 Q N 0.077 119.889 119.800 0.020 0.000 2.365 53 Q HA 0.230 4.569 4.340 -0.000 0.000 0.203 53 Q C 1.122 177.134 176.000 0.020 0.000 0.929 53 Q CA 0.185 55.999 55.803 0.019 0.000 0.948 53 Q CB 0.276 29.025 28.738 0.018 0.000 1.043 53 Q HN 0.340 nan 8.270 nan 0.000 0.505 54 S N -0.606 115.109 115.700 0.024 0.000 2.520 54 S HA 0.110 4.580 4.470 -0.000 0.000 0.219 54 S C 0.344 174.959 174.600 0.026 0.000 1.028 54 S CA -0.217 57.999 58.200 0.026 0.000 0.921 54 S CB 0.917 64.138 63.200 0.034 0.000 0.844 54 S HN 0.260 nan 8.310 nan 0.000 0.495 55 V N -1.186 118.743 119.914 0.024 0.000 3.130 55 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 55 V C -0.944 175.159 176.094 0.015 0.000 1.158 55 V CA -0.858 61.456 62.300 0.023 0.000 1.029 55 V CB 1.849 33.689 31.823 0.029 0.000 1.057 55 V HN -0.091 nan 8.190 nan 0.000 0.436 56 D N 0.747 121.155 120.400 0.013 0.000 2.407 56 D HA 0.252 4.892 4.640 -0.000 0.000 0.208 56 D C 0.914 177.216 176.300 0.004 0.000 1.083 56 D CA 0.441 54.447 54.000 0.010 0.000 0.844 56 D CB 0.737 41.543 40.800 0.010 0.000 0.967 56 D HN 0.783 nan 8.370 nan 0.000 0.506 57 I N -0.647 119.922 120.570 -0.001 0.000 3.004 57 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 57 I C -2.373 173.726 176.117 -0.031 0.000 1.144 57 I CA -1.913 59.377 61.300 -0.018 0.000 1.353 57 I CB -0.310 37.676 38.000 -0.024 0.000 1.417 57 I HN -0.386 nan 8.210 nan 0.000 0.602 58 P HA 0.150 nan 4.420 nan 0.000 0.268 58 P C -0.897 176.343 177.300 -0.100 0.000 1.204 58 P CA -0.079 62.996 63.100 -0.040 0.000 0.768 58 P CB 0.831 32.502 31.700 -0.048 0.000 0.842 59 V N 5.135 125.051 119.914 0.004 0.000 2.409 59 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 59 V C -0.515 175.689 176.094 0.183 0.000 1.020 59 V CA -0.526 61.767 62.300 -0.012 0.000 0.848 59 V CB 0.543 32.357 31.823 -0.015 0.000 0.990 59 V HN 0.382 nan 8.190 nan 0.000 0.430 60 Y N 2.280 122.528 120.300 -0.087 0.000 2.387 60 Y HA 0.740 5.290 4.550 -0.000 0.000 0.330 60 Y C 0.609 176.473 175.900 -0.059 0.000 1.133 60 Y CA -1.643 56.422 58.100 -0.059 0.000 1.152 60 Y CB 1.753 40.184 38.460 -0.049 0.000 1.215 60 Y HN 0.695 nan 8.280 nan 0.000 0.466 61 A N 2.429 125.329 122.820 0.132 0.000 2.371 61 A HA 0.230 4.550 4.320 -0.000 0.000 0.257 61 A C 0.869 178.513 177.584 0.101 0.000 1.089 61 A CA -0.391 51.715 52.037 0.115 0.000 0.794 61 A CB 0.379 19.448 19.000 0.115 0.000 1.029 61 A HN 0.932 nan 8.150 nan 0.000 0.488 62 Q N 0.418 120.251 119.800 0.055 0.000 2.369 62 Q HA 0.185 4.525 4.340 -0.000 0.000 0.206 62 Q C 0.855 176.891 176.000 0.059 0.000 0.963 62 Q CA 0.946 56.734 55.803 -0.024 0.000 0.894 62 Q CB 0.120 28.726 28.738 -0.220 0.000 0.965 62 Q HN 0.981 nan 8.270 nan 0.000 0.475 63 G N -1.119 107.802 108.800 0.201 0.000 2.342 63 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 63 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 63 G C -2.079 172.921 174.900 0.167 0.000 1.313 63 G CA -0.251 44.954 45.100 0.174 0.000 0.830 63 G HN 0.139 nan 8.290 nan 0.000 0.506 64 A N -0.828 122.036 122.820 0.073 0.000 2.608 64 A HA 0.755 5.075 4.320 -0.000 0.000 0.292 64 A C -0.802 176.782 177.584 -0.001 0.000 1.066 64 A CA 0.524 52.561 52.037 -0.001 0.000 0.676 64 A CB 1.724 20.709 19.000 -0.026 0.000 1.277 64 A HN 1.396 nan 8.150 nan 0.000 0.413 65 D N -0.568 119.819 120.400 -0.022 0.000 2.516 65 D HA 0.346 4.986 4.640 -0.000 0.000 0.241 65 D C -0.441 175.792 176.300 -0.112 0.000 1.246 65 D CA 0.163 54.146 54.000 -0.028 0.000 0.808 65 D CB 0.478 41.302 40.800 0.041 0.000 1.147 65 D HN 0.428 nan 8.370 nan 0.000 0.527 66 V N 0.708 120.537 119.914 -0.141 0.000 2.888 66 V HA 0.202 4.322 4.120 -0.000 0.000 0.309 66 V C 0.594 176.582 176.094 -0.176 0.000 1.114 66 V CA -0.623 61.529 62.300 -0.247 0.000 0.940 66 V CB 2.756 34.328 31.823 -0.418 0.000 1.021 66 V HN -0.117 nan 8.190 nan 0.000 0.426 67 E N 2.174 122.271 120.200 -0.172 0.000 2.016 67 E HA 0.137 4.487 4.350 -0.000 0.000 0.190 67 E C 0.624 177.178 176.600 -0.076 0.000 0.985 67 E CA 1.332 57.669 56.400 -0.105 0.000 0.802 67 E CB 0.183 29.831 29.700 -0.086 0.000 0.762 67 E HN 0.776 nan 8.360 nan 0.000 0.448 68 A N 0.668 123.445 122.820 -0.072 0.000 2.313 68 A HA 0.626 4.946 4.320 -0.000 0.000 0.323 68 A C 0.245 177.863 177.584 0.057 0.000 1.133 68 A CA -0.197 51.837 52.037 -0.006 0.000 0.847 68 A CB 1.161 20.170 19.000 0.015 0.000 1.308 68 A HN 0.184 nan 8.150 nan 0.000 0.475 69 G N -1.346 107.498 108.800 0.073 0.000 2.667 69 G HA2 0.588 4.548 3.960 -0.000 0.000 0.250 69 G HA3 0.588 4.548 3.960 -0.000 0.000 0.250 69 G C 0.450 175.443 174.900 0.155 0.000 1.212 69 G CA 0.551 45.717 45.100 0.111 0.000 0.874 69 G HN 2.078 nan 8.290 nan 0.000 0.561 70 G N -1.599 107.260 108.800 0.098 0.000 2.332 70 G HA2 0.514 4.474 3.960 -0.000 0.000 0.265 70 G HA3 0.514 4.474 3.960 -0.000 0.000 0.265 70 G C -0.305 174.432 174.900 -0.272 0.000 1.329 70 G CA 0.001 45.053 45.100 -0.082 0.000 0.949 70 G HN 1.677 nan 8.290 nan 0.000 0.476 71 A N 0.786 123.308 122.820 -0.496 0.000 3.037 71 A HA 0.583 4.903 4.320 -0.000 0.000 0.272 71 A C -0.042 177.205 177.584 -0.561 0.000 1.723 71 A CA -0.069 51.735 52.037 -0.387 0.000 1.413 71 A CB -0.839 18.016 19.000 -0.243 0.000 1.112 71 A HN 0.687 nan 8.150 nan 0.000 0.606 72 H N 1.454 120.562 119.070 0.064 0.000 2.336 72 H HA 0.146 4.702 4.556 -0.000 0.000 0.230 72 H C -0.249 175.217 175.328 0.231 0.000 1.426 72 H CA -0.373 55.775 56.048 0.167 0.000 1.359 72 H CB -0.079 29.733 29.762 0.083 0.000 1.555 72 H HN 0.409 nan 8.280 nan 0.000 0.512 73 T N 1.369 116.033 114.554 0.183 0.000 2.905 73 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 73 T C 1.234 175.897 174.700 -0.062 0.000 1.024 73 T CA 0.953 63.088 62.100 0.058 0.000 1.151 73 T CB 0.415 69.295 68.868 0.019 0.000 0.987 73 T HN 0.715 nan 8.240 nan 0.000 0.535 74 A N 2.266 125.024 122.820 -0.104 0.000 2.899 74 A HA -0.173 4.147 4.320 -0.000 0.000 0.257 74 A C 0.451 177.816 177.584 -0.366 0.000 1.335 74 A CA 0.967 52.876 52.037 -0.213 0.000 0.924 74 A CB -2.241 16.617 19.000 -0.236 0.000 1.105 74 A HN 0.894 nan 8.150 nan 0.000 0.765 75 H N -1.572 117.500 119.070 0.003 0.000 2.595 75 H HA 0.616 5.172 4.556 -0.000 0.000 0.346 75 H C -0.328 174.951 175.328 -0.082 0.000 1.181 75 H CA -0.229 55.803 56.048 -0.027 0.000 1.242 75 H CB 1.680 31.445 29.762 0.004 0.000 1.652 75 H HN 0.216 nan 8.280 nan 0.000 0.548 76 V N 2.342 122.252 119.914 -0.006 0.000 2.350 76 V HA 0.140 4.260 4.120 -0.000 0.000 0.285 76 V C 0.205 176.255 176.094 -0.073 0.000 1.014 76 V CA -0.592 61.630 62.300 -0.130 0.000 0.831 76 V CB 1.118 32.717 31.823 -0.373 0.000 1.000 76 V HN 0.815 nan 8.190 nan 0.000 0.433 77 S N 5.211 120.881 115.700 -0.049 0.000 2.578 77 S HA 0.568 5.038 4.470 -0.000 0.000 0.283 77 S C 0.945 175.516 174.600 -0.048 0.000 1.195 77 S CA -0.729 57.438 58.200 -0.055 0.000 1.050 77 S CB 1.452 64.635 63.200 -0.028 0.000 1.012 77 S HN 0.476 nan 8.310 nan 0.000 0.511 78 L N 1.329 122.521 121.223 -0.051 0.000 2.046 78 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 78 L C 2.784 179.638 176.870 -0.027 0.000 1.077 78 L CA 1.581 56.397 54.840 -0.040 0.000 0.747 78 L CB -0.651 41.382 42.059 -0.043 0.000 0.896 78 L HN 0.796 nan 8.230 nan 0.000 0.432 79 E N 0.201 120.388 120.200 -0.021 0.000 2.077 79 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 79 E C 1.882 178.479 176.600 -0.005 0.000 0.989 79 E CA 1.440 57.834 56.400 -0.010 0.000 0.800 79 E CB -0.261 29.438 29.700 -0.002 0.000 0.746 79 E HN 0.594 nan 8.360 nan 0.000 0.452 80 N N 0.572 119.269 118.700 -0.005 0.000 2.166 80 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 80 N C 1.966 177.472 175.510 -0.007 0.000 1.019 80 N CA 0.593 53.641 53.050 -0.003 0.000 0.856 80 N CB -0.063 38.422 38.487 -0.004 0.000 0.993 80 N HN 0.100 nan 8.380 nan 0.000 0.426 81 I N 1.410 121.971 120.570 -0.015 0.000 2.179 81 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 81 I C 2.540 178.656 176.117 -0.000 0.000 1.088 81 I CA 1.180 62.475 61.300 -0.008 0.000 1.357 81 I CB -0.164 37.828 38.000 -0.014 0.000 1.051 81 I HN 0.139 nan 8.210 nan 0.000 0.409 82 K N 1.241 121.638 120.400 -0.005 0.000 2.026 82 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 82 K C 1.902 178.504 176.600 0.004 0.000 1.048 82 K CA 1.643 57.929 56.287 -0.001 0.000 0.929 82 K CB -0.027 32.470 32.500 -0.004 0.000 0.713 82 K HN 0.302 nan 8.250 nan 0.000 0.439 83 E N -0.303 119.900 120.200 0.003 0.000 2.265 83 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 83 E C 1.501 178.106 176.600 0.008 0.000 0.996 83 E CA 0.828 57.232 56.400 0.006 0.000 0.832 83 E CB 0.019 29.723 29.700 0.005 0.000 0.756 83 E HN 0.396 nan 8.360 nan 0.000 0.491 84 A N 0.076 122.901 122.820 0.009 0.000 2.218 84 A HA 0.305 4.625 4.320 -0.000 0.000 0.209 84 A C 1.685 179.278 177.584 0.016 0.000 1.168 84 A CA 0.726 52.770 52.037 0.012 0.000 0.804 84 A CB 0.018 19.026 19.000 0.013 0.000 0.834 84 A HN 0.313 nan 8.150 nan 0.000 0.482 85 G N -1.935 106.874 108.800 0.016 0.000 2.148 85 G HA2 0.024 3.984 3.960 -0.000 0.000 0.203 85 G HA3 0.024 3.984 3.960 -0.000 0.000 0.203 85 G C 0.617 175.533 174.900 0.027 0.000 0.993 85 G CA 0.046 45.158 45.100 0.019 0.000 0.661 85 G HN 1.284 nan 8.290 nan 0.000 0.518 86 G N -0.323 108.494 108.800 0.029 0.000 2.503 86 G HA2 0.515 4.475 3.960 -0.000 0.000 0.257 86 G HA3 0.515 4.475 3.960 -0.000 0.000 0.257 86 G C 0.792 175.722 174.900 0.050 0.000 1.214 86 G CA 0.748 45.876 45.100 0.047 0.000 0.839 86 G HN 0.648 nan 8.290 nan 0.000 0.559 87 S N -0.369 115.392 115.700 0.102 0.000 2.540 87 S HA 0.465 4.935 4.470 -0.000 0.000 0.222 87 S C 0.803 175.399 174.600 -0.006 0.000 1.008 87 S CA 0.287 58.543 58.200 0.094 0.000 0.939 87 S CB 0.589 63.891 63.200 0.171 0.000 0.865 87 S HN 1.216 nan 8.310 nan 0.000 0.499 88 G N 0.281 109.008 108.800 -0.121 0.000 2.430 88 G HA2 0.528 4.488 3.960 -0.000 0.000 0.300 88 G HA3 0.528 4.488 3.960 -0.000 0.000 0.300 88 G C -2.212 172.417 174.900 -0.451 0.000 1.330 88 G CA -0.324 44.420 45.100 -0.593 0.000 0.813 88 G HN 0.243 nan 8.290 nan 0.000 0.487 89 V N -0.336 119.288 119.914 -0.482 0.000 3.048 89 V HA 0.716 4.836 4.120 -0.000 0.000 0.303 89 V C -1.206 174.815 176.094 -0.121 0.000 1.214 89 V CA -0.881 61.309 62.300 -0.183 0.000 0.984 89 V CB 1.836 33.608 31.823 -0.084 0.000 1.054 89 V HN 0.761 nan 8.190 nan 0.000 0.430 90 I N 6.296 126.872 120.570 0.011 0.000 2.392 90 I HA 0.523 4.693 4.170 -0.000 0.000 0.295 90 I C -0.616 175.534 176.117 0.055 0.000 0.985 90 I CA -0.449 60.888 61.300 0.061 0.000 1.221 90 I CB 1.552 39.623 38.000 0.117 0.000 1.366 90 I HN 0.401 nan 8.210 nan 0.000 0.467 91 L N 5.286 126.538 121.223 0.048 0.000 2.370 91 L HA 0.442 4.782 4.340 -0.000 0.000 0.266 91 L C 0.310 177.210 176.870 0.049 0.000 1.002 91 L CA -0.715 54.150 54.840 0.041 0.000 0.818 91 L CB 1.632 43.695 42.059 0.007 0.000 1.325 91 L HN 0.687 nan 8.230 nan 0.000 0.418 92 N N 0.621 119.352 118.700 0.051 0.000 2.776 92 N HA -0.256 4.484 4.740 -0.000 0.000 0.250 92 N C -0.130 175.409 175.510 0.048 0.000 1.112 92 N CA 0.837 53.911 53.050 0.039 0.000 0.733 92 N CB -1.486 37.006 38.487 0.008 0.000 1.097 92 N HN 0.801 nan 8.380 nan 0.000 0.558 93 H N -0.504 118.573 119.070 0.011 0.000 2.948 93 H HA 0.221 4.777 4.556 -0.000 0.000 0.351 93 H C 1.452 176.783 175.328 0.006 0.000 1.079 93 H CA 1.309 57.364 56.048 0.011 0.000 1.407 93 H CB 0.588 30.355 29.762 0.008 0.000 1.373 93 H HN 0.168 nan 8.280 nan 0.000 0.605 94 S N 2.155 117.623 115.700 -0.387 0.000 2.407 94 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 94 S C 1.460 176.105 174.600 0.073 0.000 1.036 94 S CA 1.971 60.085 58.200 -0.144 0.000 1.013 94 S CB -0.162 62.905 63.200 -0.222 0.000 0.820 94 S HN 0.755 nan 8.310 nan 0.000 0.476 95 E N -0.154 120.254 120.200 0.347 0.000 2.481 95 E HA 0.217 4.567 4.350 -0.000 0.000 0.195 95 E C 0.561 177.230 176.600 0.114 0.000 1.047 95 E CA 0.505 57.026 56.400 0.201 0.000 0.867 95 E CB 0.248 30.042 29.700 0.157 0.000 0.858 95 E HN 0.377 nan 8.360 nan 0.000 0.513 96 A N 1.944 124.844 122.820 0.132 0.000 3.365 96 A HA 0.240 4.560 4.320 -0.000 0.000 0.258 96 A C -2.603 175.022 177.584 0.068 0.000 0.964 96 A CA -1.136 50.949 52.037 0.081 0.000 0.988 96 A CB 0.016 19.061 19.000 0.075 0.000 1.193 96 A HN -0.065 nan 8.150 nan 0.000 0.508 97 P HA 0.226 nan 4.420 nan 0.000 0.266 97 P C -0.420 176.893 177.300 0.022 0.000 1.195 97 P CA 0.509 63.625 63.100 0.026 0.000 0.768 97 P CB 0.991 32.699 31.700 0.013 0.000 0.838 98 L N 2.469 123.700 121.223 0.013 0.000 2.322 98 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 98 L C 0.985 177.853 176.870 -0.004 0.000 1.012 98 L CA -1.276 53.567 54.840 0.006 0.000 0.815 98 L CB 1.335 43.395 42.059 0.002 0.000 1.295 98 L HN 0.254 nan 8.230 nan 0.000 0.438 99 K N 0.809 121.204 120.400 -0.008 0.000 2.401 99 K HA 0.012 4.332 4.320 -0.000 0.000 0.278 99 K C 0.796 177.384 176.600 -0.020 0.000 1.018 99 K CA -0.356 55.923 56.287 -0.013 0.000 0.981 99 K CB 0.891 33.382 32.500 -0.015 0.000 0.933 99 K HN 0.350 nan 8.250 nan 0.000 0.477 100 L N 3.938 125.148 121.223 -0.021 0.000 2.013 100 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 100 L C 1.214 178.064 176.870 -0.033 0.000 1.073 100 L CA 2.028 56.851 54.840 -0.028 0.000 0.753 100 L CB -0.553 41.490 42.059 -0.026 0.000 0.890 100 L HN 0.640 nan 8.230 nan 0.000 0.432 101 N N 0.051 118.733 118.700 -0.030 0.000 2.120 101 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 101 N C 1.513 177.000 175.510 -0.040 0.000 1.024 101 N CA 1.572 54.602 53.050 -0.034 0.000 0.852 101 N CB -0.549 37.920 38.487 -0.030 0.000 1.003 101 N HN 0.462 nan 8.380 nan 0.000 0.424 102 D N 0.543 120.920 120.400 -0.038 0.000 2.097 102 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 102 D C 2.064 178.337 176.300 -0.046 0.000 0.984 102 D CA 0.315 54.288 54.000 -0.045 0.000 0.826 102 D CB -0.494 40.280 40.800 -0.043 0.000 0.973 102 D HN 0.092 nan 8.370 nan 0.000 0.460 103 L N 1.272 122.471 121.223 -0.040 0.000 2.013 103 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 103 L C 2.149 178.987 176.870 -0.053 0.000 1.073 103 L CA 2.070 56.885 54.840 -0.041 0.000 0.753 103 L CB -0.937 41.100 42.059 -0.036 0.000 0.890 103 L HN 0.003 nan 8.230 nan 0.000 0.432 104 A N -0.448 122.339 122.820 -0.056 0.000 1.883 104 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 104 A C 2.408 179.954 177.584 -0.064 0.000 1.186 104 A CA 2.138 54.135 52.037 -0.066 0.000 0.624 104 A CB -0.589 18.373 19.000 -0.063 0.000 0.822 104 A HN 0.556 nan 8.150 nan 0.000 0.444 105 R N -0.691 119.775 120.500 -0.057 0.000 2.092 105 R HA 0.058 4.398 4.340 -0.000 0.000 0.231 105 R C 2.038 178.303 176.300 -0.059 0.000 1.119 105 R CA 1.228 57.295 56.100 -0.056 0.000 0.970 105 R CB -0.433 29.834 30.300 -0.055 0.000 0.864 105 R HN 0.500 nan 8.270 nan 0.000 0.440 106 L N 0.052 121.240 121.223 -0.059 0.000 2.093 106 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 106 L C 2.288 179.124 176.870 -0.058 0.000 1.085 106 L CA 0.848 55.654 54.840 -0.057 0.000 0.755 106 L CB -0.349 41.680 42.059 -0.050 0.000 0.904 106 L HN 0.025 nan 8.230 nan 0.000 0.435 107 V N 0.072 119.947 119.914 -0.064 0.000 2.343 107 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 107 V C 2.724 178.769 176.094 -0.081 0.000 1.051 107 V CA 1.856 64.110 62.300 -0.077 0.000 1.036 107 V CB -0.826 30.941 31.823 -0.094 0.000 0.654 107 V HN 0.478 nan 8.190 nan 0.000 0.451 108 A N 0.113 122.888 122.820 -0.075 0.000 1.873 108 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 108 A C 2.229 179.780 177.584 -0.054 0.000 1.186 108 A CA 2.201 54.196 52.037 -0.069 0.000 0.616 108 A CB -0.498 18.464 19.000 -0.062 0.000 0.823 108 A HN 0.466 nan 8.150 nan 0.000 0.442 109 K N 0.349 120.719 120.400 -0.050 0.000 2.026 109 K HA -0.026 4.293 4.320 -0.000 0.000 0.208 109 K C 2.006 178.584 176.600 -0.036 0.000 1.048 109 K CA 1.834 58.096 56.287 -0.041 0.000 0.929 109 K CB -0.685 31.788 32.500 -0.045 0.000 0.713 109 K HN 0.312 nan 8.250 nan 0.000 0.439 110 A N 0.991 123.787 122.820 -0.041 0.000 1.883 110 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 110 A C 2.010 179.586 177.584 -0.013 0.000 1.186 110 A CA 2.139 54.156 52.037 -0.033 0.000 0.624 110 A CB -0.540 18.434 19.000 -0.043 0.000 0.822 110 A HN 0.420 nan 8.150 nan 0.000 0.444 111 K N 0.245 120.633 120.400 -0.019 0.000 2.057 111 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 111 K C 2.244 178.849 176.600 0.008 0.000 1.049 111 K CA 1.600 57.890 56.287 0.005 0.000 0.931 111 K CB -0.265 32.194 32.500 -0.068 0.000 0.714 111 K HN 0.656 nan 8.250 nan 0.000 0.440 112 S N 0.808 116.500 115.700 -0.012 0.000 2.547 112 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 112 S C 1.644 176.243 174.600 -0.002 0.000 0.980 112 S CA 0.684 58.880 58.200 -0.007 0.000 0.941 112 S CB -0.237 62.953 63.200 -0.015 0.000 0.763 112 S HN 0.200 nan 8.310 nan 0.000 0.532 113 L N 0.570 121.791 121.223 -0.002 0.000 2.607 113 L HA 0.359 4.699 4.340 -0.000 0.000 0.228 113 L C 1.774 178.645 176.870 0.003 0.000 1.123 113 L CA 0.374 55.212 54.840 -0.003 0.000 0.890 113 L CB -0.180 41.873 42.059 -0.011 0.000 1.103 113 L HN 0.567 nan 8.230 nan 0.000 0.468 114 G N 0.418 109.227 108.800 0.014 0.000 2.141 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 114 G C 0.142 175.043 174.900 0.002 0.000 0.982 114 G CA -0.240 44.870 45.100 0.016 0.000 0.662 114 G HN 0.195 nan 8.290 nan 0.000 0.527 115 L N 0.968 122.190 121.223 -0.001 0.000 2.350 115 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 115 L C 0.116 176.951 176.870 -0.057 0.000 1.099 115 L CA -1.051 53.758 54.840 -0.051 0.000 0.808 115 L CB 0.664 42.684 42.059 -0.066 0.000 1.149 115 L HN -0.019 nan 8.230 nan 0.000 0.442 116 D N 1.496 121.754 120.400 -0.238 0.000 2.372 116 D HA 0.323 4.963 4.640 -0.000 0.000 0.243 116 D C -0.384 175.804 176.300 -0.186 0.000 1.121 116 D CA 0.099 53.879 54.000 -0.366 0.000 0.898 116 D CB 2.005 42.526 40.800 -0.464 0.000 1.202 116 D HN 0.211 nan 8.370 nan 0.000 0.428 117 V N 0.650 120.697 119.914 0.222 0.000 2.623 117 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 117 V C -1.245 174.882 176.094 0.056 0.000 1.054 117 V CA -0.563 61.754 62.300 0.029 0.000 0.882 117 V CB 1.912 33.737 31.823 0.003 0.000 1.002 117 V HN 0.218 nan 8.190 nan 0.000 0.424 118 V N 6.331 126.249 119.914 0.007 0.000 2.448 118 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 118 V C -0.218 175.900 176.094 0.039 0.000 1.025 118 V CA -0.554 61.781 62.300 0.058 0.000 0.859 118 V CB 1.808 33.699 31.823 0.115 0.000 0.988 118 V HN 0.797 nan 8.190 nan 0.000 0.431 119 V N 3.917 123.849 119.914 0.029 0.000 2.384 119 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 119 V C 0.172 176.278 176.094 0.020 0.000 1.020 119 V CA -0.463 61.846 62.300 0.015 0.000 0.850 119 V CB 1.451 33.266 31.823 -0.012 0.000 0.987 119 V HN 1.013 nan 8.190 nan 0.000 0.436 120 C N 3.861 123.173 119.300 0.020 0.000 2.520 120 C HA 0.899 5.359 4.460 -0.000 0.000 0.376 120 C C 0.692 175.666 174.990 -0.026 0.000 1.268 120 C CA -0.302 58.712 59.018 -0.007 0.000 2.414 120 C CB 0.526 28.238 27.740 -0.046 0.000 2.521 120 C HN 1.059 nan 8.230 nan 0.000 0.618 121 A N 2.094 124.892 122.820 -0.036 0.000 2.566 121 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 121 A C -2.501 175.059 177.584 -0.040 0.000 1.059 121 A CA -0.800 51.217 52.037 -0.033 0.000 0.691 121 A CB 0.893 19.885 19.000 -0.013 0.000 1.282 121 A HN 0.479 nan 8.150 nan 0.000 0.401 122 P HA 0.042 nan 4.420 nan 0.000 0.221 122 P C -0.111 177.179 177.300 -0.016 0.000 1.150 122 P CA 1.820 64.898 63.100 -0.036 0.000 0.800 122 P CB 0.010 31.691 31.700 -0.032 0.000 0.787 123 D N -5.335 115.061 120.400 -0.008 0.000 2.677 123 D HA 0.216 4.855 4.640 -0.000 0.000 0.298 123 D C -2.549 173.756 176.300 0.010 0.000 1.250 123 D CA -2.072 51.930 54.000 0.003 0.000 0.888 123 D CB -0.183 40.619 40.800 0.003 0.000 1.397 123 D HN -0.314 nan 8.370 nan 0.000 0.461 124 P HA -0.109 nan 4.420 nan 0.000 0.214 124 P C 1.411 178.724 177.300 0.022 0.000 1.163 124 P CA 1.578 64.692 63.100 0.023 0.000 0.883 124 P CB 0.200 31.914 31.700 0.024 0.000 0.788 125 R N -0.752 119.756 120.500 0.014 0.000 2.083 125 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 125 R C 1.951 178.255 176.300 0.007 0.000 1.137 125 R CA 2.268 58.373 56.100 0.009 0.000 0.951 125 R CB -0.941 29.360 30.300 0.003 0.000 0.851 125 R HN 0.148 nan 8.270 nan 0.000 0.434 126 T N -0.216 114.340 114.554 0.003 0.000 2.867 126 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 126 T C 1.867 176.569 174.700 0.003 0.000 1.057 126 T CA 1.403 63.502 62.100 -0.002 0.000 1.136 126 T CB -0.072 68.791 68.868 -0.008 0.000 0.874 126 T HN 0.220 nan 8.240 nan 0.000 0.466 127 S N 1.334 117.042 115.700 0.013 0.000 2.383 127 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 127 S C 1.899 176.526 174.600 0.045 0.000 1.026 127 S CA 0.518 58.732 58.200 0.023 0.000 0.981 127 S CB -0.416 62.803 63.200 0.032 0.000 0.818 127 S HN 0.268 nan 8.310 nan 0.000 0.472 128 L N 2.069 123.326 121.223 0.057 0.000 2.046 128 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 128 L C 2.344 179.271 176.870 0.096 0.000 1.077 128 L CA 1.902 56.807 54.840 0.109 0.000 0.747 128 L CB -1.115 40.978 42.059 0.057 0.000 0.896 128 L HN 0.239 nan 8.230 nan 0.000 0.432 129 A N -0.522 122.314 122.820 0.027 0.000 1.902 129 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 129 A C 2.450 179.997 177.584 -0.062 0.000 1.181 129 A CA 1.900 53.928 52.037 -0.015 0.000 0.623 129 A CB -1.177 17.811 19.000 -0.019 0.000 0.818 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 A N -0.136 122.657 122.820 -0.044 0.000 1.902 130 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 130 A C 2.504 180.018 177.584 -0.116 0.000 1.181 130 A CA 2.041 54.037 52.037 -0.067 0.000 0.623 130 A CB -1.056 17.923 19.000 -0.035 0.000 0.818 130 A HN 1.117 nan 8.150 nan 0.000 0.443 131 A N -0.137 122.633 122.820 -0.084 0.000 1.978 131 A HA 0.133 4.453 4.320 -0.000 0.000 0.220 131 A C 2.368 179.632 177.584 -0.534 0.000 1.170 131 A CA 1.945 53.907 52.037 -0.124 0.000 0.636 131 A CB -0.870 18.208 19.000 0.131 0.000 0.810 131 A HN 1.126 nan 8.150 nan 0.000 0.448 132 A N -0.598 121.795 122.820 -0.712 0.000 2.121 132 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 132 A C 1.857 179.074 177.584 -0.612 0.000 1.154 132 A CA 1.076 52.401 52.037 -1.186 0.000 0.679 132 A CB -0.475 18.174 19.000 -0.584 0.000 0.795 132 A HN 0.490 nan 8.150 nan 0.000 0.458 133 L N -1.384 119.617 121.223 -0.370 0.000 2.554 133 L HA 0.178 4.518 4.340 -0.000 0.000 0.226 133 L C 1.536 178.271 176.870 -0.225 0.000 1.137 133 L CA 0.533 55.230 54.840 -0.238 0.000 0.863 133 L CB -0.231 41.732 42.059 -0.160 0.000 0.985 133 L HN 0.547 nan 8.230 nan 0.000 0.451 134 G N 0.394 109.031 108.800 -0.271 0.000 2.171 134 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.238 134 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.238 134 G C -2.122 172.650 174.900 -0.213 0.000 1.039 134 G CA -0.266 44.703 45.100 -0.218 0.000 0.759 134 G HN 0.206 nan 8.290 nan 0.000 0.501 135 P HA 0.253 nan 4.420 nan 0.000 0.277 135 P C 0.651 177.829 177.300 -0.203 0.000 1.271 135 P CA -0.361 62.625 63.100 -0.190 0.000 0.795 135 P CB 0.714 32.362 31.700 -0.088 0.000 1.101 136 H N -0.543 118.513 119.070 -0.023 0.000 2.363 136 H HA 0.143 4.699 4.556 -0.000 0.000 0.301 136 H C 0.816 176.155 175.328 0.019 0.000 1.074 136 H CA 1.411 57.459 56.048 -0.000 0.000 1.354 136 H CB -0.029 29.732 29.762 -0.001 0.000 1.397 136 H HN 0.493 nan 8.280 nan 0.000 0.516 137 A N 0.454 123.355 122.820 0.135 0.000 2.556 137 A HA 0.545 4.865 4.320 -0.000 0.000 0.294 137 A C -1.083 176.539 177.584 0.064 0.000 1.091 137 A CA -0.500 51.596 52.037 0.098 0.000 0.704 137 A CB 2.048 21.119 19.000 0.117 0.000 1.300 137 A HN -0.013 nan 8.150 nan 0.000 0.406 138 V N 0.701 120.650 119.914 0.058 0.000 2.555 138 V HA 0.700 4.820 4.120 -0.000 0.000 0.302 138 V C 0.218 176.342 176.094 0.050 0.000 1.038 138 V CA -0.075 62.251 62.300 0.043 0.000 0.887 138 V CB 1.712 33.558 31.823 0.039 0.000 0.991 138 V HN 1.425 nan 8.190 nan 0.000 0.434 139 A N 4.595 127.441 122.820 0.044 0.000 2.316 139 A HA 0.629 4.949 4.320 -0.000 0.000 0.324 139 A C -0.495 177.102 177.584 0.022 0.000 1.375 139 A CA -0.405 51.658 52.037 0.043 0.000 0.882 139 A CB 1.086 20.121 19.000 0.058 0.000 1.152 139 A HN 0.885 nan 8.150 nan 0.000 0.512 140 V N 3.598 123.526 119.914 0.023 0.000 2.427 140 V HA 0.328 4.448 4.120 -0.000 0.000 0.268 140 V C -0.247 175.850 176.094 0.005 0.000 1.046 140 V CA 0.258 62.565 62.300 0.011 0.000 0.970 140 V CB 0.542 32.377 31.823 0.020 0.000 1.001 140 V HN 0.831 nan 8.190 nan 0.000 0.476 141 E N 7.801 127.990 120.200 -0.019 0.000 2.279 141 E HA 0.352 4.702 4.350 -0.000 0.000 0.252 141 E C -2.753 173.826 176.600 -0.035 0.000 0.894 141 E CA -1.940 54.443 56.400 -0.027 0.000 0.785 141 E CB 1.994 31.655 29.700 -0.065 0.000 1.237 141 E HN 0.510 nan 8.360 nan 0.000 0.418 142 P HA 0.062 nan 4.420 nan 0.000 0.270 142 P C -2.101 175.187 177.300 -0.019 0.000 1.242 142 P CA -1.150 61.944 63.100 -0.010 0.000 0.768 142 P CB 0.520 32.224 31.700 0.008 0.000 0.820 143 P HA -0.195 nan 4.420 nan 0.000 0.219 143 P C 0.851 178.144 177.300 -0.011 0.000 1.146 143 P CA 1.371 64.455 63.100 -0.028 0.000 0.808 143 P CB -0.018 31.663 31.700 -0.031 0.000 0.779 144 E N -0.483 119.711 120.200 -0.011 0.000 2.265 144 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 144 E C 1.657 178.242 176.600 -0.024 0.000 0.996 144 E CA 0.876 57.269 56.400 -0.012 0.000 0.832 144 E CB -1.004 28.690 29.700 -0.010 0.000 0.756 144 E HN 0.308 nan 8.360 nan 0.000 0.491 145 L N 0.326 121.535 121.223 -0.023 0.000 2.529 145 L HA 0.210 4.550 4.340 -0.000 0.000 0.223 145 L C 0.587 177.445 176.870 -0.020 0.000 1.113 145 L CA -0.299 54.516 54.840 -0.042 0.000 0.861 145 L CB -0.067 41.972 42.059 -0.034 0.000 1.012 145 L HN 0.061 nan 8.230 nan 0.000 0.461 146 I N 1.563 122.137 120.570 0.007 0.000 2.742 146 I HA -0.069 4.101 4.170 -0.000 0.000 0.287 146 I C 1.496 177.639 176.117 0.044 0.000 1.186 146 I CA 1.000 62.325 61.300 0.042 0.000 1.417 146 I CB 0.050 38.091 38.000 0.068 0.000 1.377 146 I HN 0.406 nan 8.210 nan 0.000 0.556 147 G N 4.091 112.925 108.800 0.056 0.000 2.184 147 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 147 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 147 G C 0.887 175.793 174.900 0.010 0.000 0.975 147 G CA 0.744 45.878 45.100 0.057 0.000 0.642 147 G HN 0.742 nan 8.290 nan 0.000 0.536 148 T N -2.324 112.216 114.554 -0.024 0.000 3.081 148 T HA 0.414 4.764 4.350 -0.000 0.000 0.255 148 T C 2.518 177.167 174.700 -0.084 0.000 1.113 148 T CA 1.659 63.720 62.100 -0.064 0.000 1.082 148 T CB 0.155 68.956 68.868 -0.111 0.000 0.939 148 T HN 2.193 nan 8.240 nan 0.000 0.506 149 G N 1.755 110.516 108.800 -0.064 0.000 2.184 149 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 149 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 149 G C 0.241 175.087 174.900 -0.090 0.000 0.975 149 G CA 0.061 45.129 45.100 -0.053 0.000 0.642 149 G HN 0.643 nan 8.290 nan 0.000 0.536 150 R N 1.019 121.389 120.500 -0.217 0.000 2.391 150 R HA 0.608 4.948 4.340 -0.000 0.000 0.310 150 R C 0.898 177.083 176.300 -0.191 0.000 1.174 150 R CA 0.275 56.074 56.100 -0.501 0.000 1.118 150 R CB 0.806 30.434 30.300 -1.120 0.000 1.134 150 R HN 0.540 nan 8.270 nan 0.000 0.524 151 A N 2.196 125.074 122.820 0.096 0.000 2.567 151 A HA -0.048 4.272 4.320 -0.000 0.000 0.240 151 A C 1.526 179.222 177.584 0.187 0.000 1.053 151 A CA -0.048 52.073 52.037 0.140 0.000 0.755 151 A CB 0.445 19.529 19.000 0.139 0.000 0.978 151 A HN 0.676 nan 8.150 nan 0.000 0.507 152 V N 3.229 123.206 119.914 0.106 0.000 2.332 152 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 152 V C 2.427 178.582 176.094 0.102 0.000 1.055 152 V CA 3.183 65.543 62.300 0.100 0.000 1.038 152 V CB -0.723 31.136 31.823 0.060 0.000 0.651 152 V HN 1.255 nan 8.190 nan 0.000 0.450 153 S N -0.569 115.182 115.700 0.084 0.000 2.469 153 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 153 S C 1.943 176.572 174.600 0.049 0.000 0.998 153 S CA 1.355 59.590 58.200 0.059 0.000 0.957 153 S CB -0.370 62.858 63.200 0.046 0.000 0.764 153 S HN 0.731 nan 8.310 nan 0.000 0.514 154 R N -1.477 119.071 120.500 0.080 0.000 2.257 154 R HA 0.295 4.635 4.340 -0.000 0.000 0.195 154 R C 1.269 177.504 176.300 -0.107 0.000 0.921 154 R CA 0.367 56.456 56.100 -0.018 0.000 1.069 154 R CB -0.045 30.233 30.300 -0.037 0.000 1.115 154 R HN 0.430 nan 8.270 nan 0.000 0.571 155 Y N 0.332 120.637 120.300 0.007 0.000 2.476 155 Y HA 0.193 4.743 4.550 -0.000 0.000 0.283 155 Y C 1.045 176.949 175.900 0.007 0.000 1.109 155 Y CA 0.727 58.831 58.100 0.007 0.000 1.246 155 Y CB 0.613 39.078 38.460 0.008 0.000 1.068 155 Y HN -0.256 nan 8.280 nan 0.000 0.552 156 K N 0.654 121.141 120.400 0.144 0.000 3.350 156 K HA 0.186 4.506 4.320 -0.000 0.000 0.167 156 K C -2.480 174.153 176.600 0.055 0.000 1.058 156 K CA -1.168 55.170 56.287 0.086 0.000 0.783 156 K CB 0.730 33.281 32.500 0.086 0.000 0.872 156 K HN -0.106 nan 8.250 nan 0.000 0.561 157 P HA -0.169 nan 4.420 nan 0.000 0.220 157 P C 0.219 177.533 177.300 0.022 0.000 1.148 157 P CA 1.217 64.332 63.100 0.026 0.000 0.803 157 P CB 0.471 32.178 31.700 0.011 0.000 0.782 158 E N 1.296 121.508 120.200 0.021 0.000 2.110 158 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 158 E C 2.349 178.962 176.600 0.022 0.000 0.988 158 E CA 1.572 57.983 56.400 0.018 0.000 0.804 158 E CB -1.545 28.165 29.700 0.017 0.000 0.745 158 E HN 0.241 nan 8.360 nan 0.000 0.458 159 A N 0.801 123.636 122.820 0.026 0.000 1.972 159 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 159 A C 2.258 179.858 177.584 0.027 0.000 1.169 159 A CA 1.245 53.298 52.037 0.025 0.000 0.635 159 A CB -0.637 18.379 19.000 0.026 0.000 0.810 159 A HN 0.220 nan 8.150 nan 0.000 0.446 160 I N -0.759 119.828 120.570 0.028 0.000 2.193 160 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 160 I C 2.352 178.485 176.117 0.027 0.000 1.084 160 I CA 1.014 62.331 61.300 0.029 0.000 1.365 160 I CB -0.398 37.620 38.000 0.030 0.000 1.064 160 I HN 0.138 nan 8.210 nan 0.000 0.410 161 V N 0.730 120.658 119.914 0.023 0.000 2.324 161 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 161 V C 2.439 178.546 176.094 0.022 0.000 1.060 161 V CA 2.150 64.462 62.300 0.020 0.000 1.042 161 V CB -0.679 31.152 31.823 0.015 0.000 0.650 161 V HN 0.467 nan 8.190 nan 0.000 0.450 162 E N -0.413 119.801 120.200 0.023 0.000 2.150 162 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 162 E C 2.258 178.878 176.600 0.033 0.000 0.985 162 E CA 1.533 57.948 56.400 0.025 0.000 0.814 162 E CB -0.023 29.691 29.700 0.023 0.000 0.752 162 E HN 0.642 nan 8.360 nan 0.000 0.466 163 T N 0.140 114.715 114.554 0.035 0.000 2.777 163 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 163 T C 1.908 176.638 174.700 0.051 0.000 1.040 163 T CA 1.076 63.202 62.100 0.044 0.000 1.141 163 T CB -0.113 68.779 68.868 0.041 0.000 0.868 163 T HN 0.011 nan 8.240 nan 0.000 0.444 164 V N 1.409 121.348 119.914 0.042 0.000 2.343 164 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 164 V C 2.805 178.921 176.094 0.036 0.000 1.051 164 V CA 2.023 64.347 62.300 0.040 0.000 1.036 164 V CB -1.286 30.556 31.823 0.031 0.000 0.654 164 V HN 0.599 nan 8.190 nan 0.000 0.451 165 G N -0.497 108.321 108.800 0.030 0.000 2.414 165 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 165 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 165 G C 1.592 176.511 174.900 0.031 0.000 1.188 165 G CA 0.823 45.935 45.100 0.020 0.000 0.783 165 G HN 0.434 nan 8.290 nan 0.000 0.537 166 L N 0.182 121.439 121.223 0.058 0.000 1.989 166 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 166 L C 3.041 179.992 176.870 0.134 0.000 1.071 166 L CA 0.725 55.629 54.840 0.107 0.000 0.749 166 L CB -0.546 41.569 42.059 0.094 0.000 0.890 166 L HN 0.096 nan 8.230 nan 0.000 0.431 167 V N -0.215 119.767 119.914 0.113 0.000 2.343 167 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 167 V C 2.650 178.792 176.094 0.081 0.000 1.051 167 V CA 2.018 64.404 62.300 0.144 0.000 1.036 167 V CB -0.567 31.343 31.823 0.144 0.000 0.654 167 V HN 0.650 nan 8.190 nan 0.000 0.451 168 S N -0.264 115.460 115.700 0.040 0.000 2.474 168 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 168 S C 2.009 176.571 174.600 -0.063 0.000 0.997 168 S CA 1.155 59.358 58.200 0.004 0.000 0.949 168 S CB -0.359 62.844 63.200 0.006 0.000 0.766 168 S HN 0.545 nan 8.310 nan 0.000 0.517 169 R N -0.399 120.038 120.500 -0.106 0.000 2.127 169 R HA 0.161 4.500 4.340 -0.000 0.000 0.217 169 R C 2.216 178.230 176.300 -0.477 0.000 1.074 169 R CA 1.232 57.178 56.100 -0.256 0.000 0.991 169 R CB -0.053 30.085 30.300 -0.268 0.000 0.895 169 R HN 0.580 nan 8.270 nan 0.000 0.450 170 H N -2.145 116.701 119.070 -0.372 0.000 2.422 170 H HA 0.120 4.676 4.556 -0.000 0.000 0.303 170 H C -0.069 174.700 175.328 -0.932 0.000 1.033 170 H CA 0.747 56.306 56.048 -0.816 0.000 1.335 170 H CB 0.627 29.586 29.762 -1.337 0.000 1.458 170 H HN 0.030 nan 8.280 nan 0.000 0.556 171 F N 1.908 121.928 119.950 0.117 0.000 2.584 171 F HA 0.279 4.806 4.527 -0.000 0.000 0.328 171 F C -1.878 173.945 175.800 0.037 0.000 1.407 171 F CA -1.858 56.178 58.000 0.060 0.000 1.145 171 F CB 1.253 40.283 39.000 0.050 0.000 1.440 171 F HN -0.049 nan 8.300 nan 0.000 0.580 172 P HA -0.197 nan 4.420 nan 0.000 0.223 172 P C 0.606 177.956 177.300 0.085 0.000 1.144 172 P CA 1.395 64.539 63.100 0.074 0.000 0.783 172 P CB 0.242 31.956 31.700 0.025 0.000 0.771 173 E N -0.360 119.900 120.200 0.101 0.000 2.274 173 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 173 E C 0.798 177.447 176.600 0.081 0.000 0.996 173 E CA 0.210 56.657 56.400 0.079 0.000 0.840 173 E CB -1.187 28.552 29.700 0.065 0.000 0.772 173 E HN 0.097 nan 8.360 nan 0.000 0.491 174 V N 1.734 121.709 119.914 0.102 0.000 2.488 174 V HA 0.140 4.260 4.120 -0.000 0.000 0.277 174 V C 0.354 176.502 176.094 0.091 0.000 1.046 174 V CA -0.354 61.999 62.300 0.088 0.000 0.986 174 V CB 1.364 33.245 31.823 0.097 0.000 0.989 174 V HN 0.092 nan 8.190 nan 0.000 0.475 175 S N 3.563 119.314 115.700 0.086 0.000 2.610 175 S HA 0.605 5.075 4.470 -0.000 0.000 0.273 175 S C -0.261 174.384 174.600 0.075 0.000 1.274 175 S CA -0.518 57.730 58.200 0.079 0.000 1.023 175 S CB 1.717 64.966 63.200 0.081 0.000 0.962 175 S HN 0.482 nan 8.310 nan 0.000 0.523 176 V N 3.916 123.869 119.914 0.066 0.000 2.495 176 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 176 V C 0.039 176.167 176.094 0.056 0.000 1.031 176 V CA -0.610 61.727 62.300 0.061 0.000 0.871 176 V CB 0.947 32.804 31.823 0.057 0.000 0.988 176 V HN 0.815 nan 8.190 nan 0.000 0.432 177 I N 1.244 121.849 120.570 0.057 0.000 3.239 177 I HA 0.936 5.106 4.170 -0.000 0.000 0.314 177 I C -0.489 175.658 176.117 0.049 0.000 1.126 177 I CA -0.501 60.832 61.300 0.054 0.000 0.973 177 I CB 2.625 40.663 38.000 0.063 0.000 1.252 177 I HN 0.560 nan 8.210 nan 0.000 0.463 178 T N 0.190 114.773 114.554 0.047 0.000 2.816 178 T HA 0.839 5.189 4.350 -0.000 0.000 0.299 178 T C -0.740 173.988 174.700 0.048 0.000 1.230 178 T CA -0.168 61.958 62.100 0.043 0.000 1.007 178 T CB 1.824 70.716 68.868 0.039 0.000 1.289 178 T HN 1.291 nan 8.240 nan 0.000 0.508 179 G N 0.110 108.937 108.800 0.044 0.000 2.600 179 G HA2 0.811 4.771 3.960 -0.000 0.000 0.293 179 G HA3 0.811 4.771 3.960 -0.000 0.000 0.293 179 G C -0.945 173.982 174.900 0.045 0.000 1.408 179 G CA 0.030 45.162 45.100 0.053 0.000 0.782 179 G HN 1.786 nan 8.290 nan 0.000 0.482 180 A N -1.769 121.083 122.820 0.053 0.000 2.432 180 A HA 0.503 4.823 4.320 -0.000 0.000 0.685 180 A C 1.441 179.044 177.584 0.031 0.000 0.138 180 A CA 1.090 53.152 52.037 0.042 0.000 0.030 180 A CB -1.226 17.787 19.000 0.022 0.000 3.969 180 A HN 2.973 nan 8.150 nan 0.000 0.548 181 G N 0.703 109.517 108.800 0.023 0.000 2.189 181 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.267 181 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.267 181 G C 0.319 175.231 174.900 0.021 0.000 0.975 181 G CA 0.394 45.494 45.100 0.001 0.000 0.644 181 G HN 1.994 nan 8.290 nan 0.000 0.537 182 I N 1.764 122.355 120.570 0.036 0.000 2.662 182 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 182 I C 1.435 177.567 176.117 0.024 0.000 1.161 182 I CA 1.415 62.737 61.300 0.038 0.000 1.415 182 I CB 0.432 38.454 38.000 0.038 0.000 1.385 182 I HN 0.706 nan 8.210 nan 0.000 0.552 183 E N 4.080 124.294 120.200 0.023 0.000 2.536 183 E HA 0.088 4.438 4.350 -0.000 0.000 0.220 183 E C 0.175 176.777 176.600 0.004 0.000 0.876 183 E CA -0.206 56.199 56.400 0.008 0.000 1.190 183 E CB 0.654 30.357 29.700 0.006 0.000 1.191 183 E HN 0.557 nan 8.360 nan 0.000 0.557 184 S N -0.970 114.737 115.700 0.011 0.000 2.704 184 S HA 0.593 5.063 4.470 -0.000 0.000 0.296 184 S C 1.167 175.768 174.600 0.002 0.000 1.138 184 S CA -0.404 57.798 58.200 0.003 0.000 0.875 184 S CB 1.076 64.281 63.200 0.009 0.000 1.151 184 S HN 0.083 nan 8.310 nan 0.000 0.500 185 G N 0.512 109.309 108.800 -0.006 0.000 2.422 185 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 185 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 185 G C 0.718 175.618 174.900 0.000 0.000 1.146 185 G CA 0.961 46.056 45.100 -0.008 0.000 0.769 185 G HN 0.746 nan 8.290 nan 0.000 0.547 186 D N 1.088 121.490 120.400 0.004 0.000 2.144 186 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 186 D C 2.022 178.331 176.300 0.014 0.000 0.984 186 D CA 0.964 54.968 54.000 0.007 0.000 0.834 186 D CB -0.242 40.562 40.800 0.007 0.000 0.955 186 D HN 0.180 nan 8.370 nan 0.000 0.465 187 D N 0.123 120.536 120.400 0.022 0.000 2.144 187 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 187 D C 2.287 178.604 176.300 0.027 0.000 0.984 187 D CA 0.433 54.454 54.000 0.034 0.000 0.834 187 D CB -0.202 40.625 40.800 0.045 0.000 0.955 187 D HN 0.107 nan 8.370 nan 0.000 0.465 188 V N 1.397 121.323 119.914 0.019 0.000 2.307 188 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 188 V C 2.555 178.658 176.094 0.014 0.000 1.045 188 V CA 1.709 64.018 62.300 0.016 0.000 1.024 188 V CB -0.812 31.016 31.823 0.009 0.000 0.651 188 V HN 0.175 nan 8.190 nan 0.000 0.449 189 A N 0.082 122.907 122.820 0.009 0.000 1.933 189 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 189 A C 2.414 180.004 177.584 0.010 0.000 1.175 189 A CA 2.010 54.052 52.037 0.007 0.000 0.628 189 A CB -0.728 18.274 19.000 0.004 0.000 0.814 189 A HN 0.564 nan 8.150 nan 0.000 0.444 190 A N -0.091 122.736 122.820 0.012 0.000 1.902 190 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 190 A C 2.498 180.091 177.584 0.016 0.000 1.181 190 A CA 2.033 54.077 52.037 0.012 0.000 0.623 190 A CB -0.985 18.022 19.000 0.013 0.000 0.818 190 A HN 1.029 nan 8.150 nan 0.000 0.443 191 A N -0.041 122.792 122.820 0.022 0.000 1.877 191 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 191 A C 2.170 179.767 177.584 0.022 0.000 1.186 191 A CA 1.575 53.627 52.037 0.025 0.000 0.620 191 A CB -0.672 18.346 19.000 0.029 0.000 0.822 191 A HN 0.482 nan 8.150 nan 0.000 0.443 192 L N -1.249 119.985 121.223 0.018 0.000 2.046 192 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 192 L C 2.844 179.722 176.870 0.014 0.000 1.077 192 L CA 1.449 56.299 54.840 0.017 0.000 0.747 192 L CB -0.537 41.530 42.059 0.014 0.000 0.896 192 L HN 0.353 nan 8.230 nan 0.000 0.432 193 R N 0.197 120.704 120.500 0.012 0.000 2.120 193 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 193 R C 2.035 178.341 176.300 0.010 0.000 1.123 193 R CA 1.040 57.145 56.100 0.009 0.000 0.975 193 R CB -0.313 29.990 30.300 0.006 0.000 0.866 193 R HN 0.345 nan 8.270 nan 0.000 0.446 194 L N -0.305 120.926 121.223 0.013 0.000 2.622 194 L HA 0.061 4.401 4.340 -0.000 0.000 0.233 194 L C 1.169 178.050 176.870 0.017 0.000 1.156 194 L CA 0.621 55.470 54.840 0.014 0.000 0.866 194 L CB 0.089 42.158 42.059 0.017 0.000 0.980 194 L HN 0.514 nan 8.230 nan 0.000 0.448 195 G N -1.233 107.577 108.800 0.018 0.000 2.184 195 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.206 195 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.206 195 G C 0.419 175.334 174.900 0.026 0.000 0.995 195 G CA 0.032 45.144 45.100 0.020 0.000 0.651 195 G HN 0.216 nan 8.290 nan 0.000 0.511 196 T N 0.791 115.361 114.554 0.027 0.000 2.860 196 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 196 T C 1.257 175.976 174.700 0.032 0.000 1.045 196 T CA 0.066 62.185 62.100 0.032 0.000 1.071 196 T CB 0.557 69.445 68.868 0.032 0.000 0.985 196 T HN 0.218 nan 8.240 nan 0.000 0.537 197 R N 1.434 121.956 120.500 0.037 0.000 2.586 197 R HA 0.386 4.726 4.340 -0.000 0.000 0.336 197 R C 0.625 176.947 176.300 0.036 0.000 1.060 197 R CA -0.236 55.886 56.100 0.036 0.000 1.079 197 R CB 0.589 30.915 30.300 0.043 0.000 1.317 197 R HN 0.827 nan 8.270 nan 0.000 0.568 198 G N -0.449 108.372 108.800 0.035 0.000 2.343 198 G HA2 0.170 4.130 3.960 -0.000 0.000 0.289 198 G HA3 0.170 4.130 3.960 -0.000 0.000 0.289 198 G C -1.831 173.091 174.900 0.037 0.000 1.295 198 G CA -0.637 44.483 45.100 0.033 0.000 0.869 198 G HN -0.052 nan 8.290 nan 0.000 0.522 199 V N -0.296 119.639 119.914 0.036 0.000 3.087 199 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 199 V C -1.327 174.796 176.094 0.047 0.000 1.187 199 V CA -0.730 61.594 62.300 0.040 0.000 0.999 199 V CB 2.087 33.929 31.823 0.032 0.000 1.049 199 V HN 1.241 nan 8.190 nan 0.000 0.431 200 L N 5.585 126.844 121.223 0.059 0.000 2.381 200 L HA 0.936 5.276 4.340 -0.000 0.000 0.274 200 L C -1.242 175.678 176.870 0.083 0.000 0.988 200 L CA -0.225 54.661 54.840 0.076 0.000 0.824 200 L CB 1.457 43.575 42.059 0.098 0.000 1.263 200 L HN 0.627 nan 8.230 nan 0.000 0.410 201 L N 3.267 124.542 121.223 0.087 0.000 2.568 201 L HA 1.088 5.428 4.340 -0.000 0.000 0.257 201 L C -0.422 176.517 176.870 0.114 0.000 1.024 201 L CA 0.223 55.117 54.840 0.091 0.000 0.854 201 L CB 1.314 43.409 42.059 0.060 0.000 1.460 201 L HN 0.540 nan 8.230 nan 0.000 0.409 202 A N 0.312 123.204 122.820 0.121 0.000 1.807 202 A HA 0.375 4.695 4.320 -0.000 0.000 0.178 202 A C 1.597 179.218 177.584 0.062 0.000 2.008 202 A CA 0.834 52.967 52.037 0.160 0.000 1.178 202 A CB -0.649 18.507 19.000 0.260 0.000 0.966 202 A HN 0.755 nan 8.150 nan 0.000 0.653 203 S N 0.997 116.717 115.700 0.033 0.000 2.401 203 S HA -0.302 4.168 4.470 -0.000 0.000 0.236 203 S C 2.241 176.766 174.600 -0.125 0.000 1.058 203 S CA 2.377 60.503 58.200 -0.123 0.000 1.151 203 S CB -0.821 62.345 63.200 -0.058 0.000 1.049 203 S HN 1.083 nan 8.310 nan 0.000 0.432 204 A N 1.189 123.974 122.820 -0.058 0.000 1.917 204 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 204 A C 2.319 179.862 177.584 -0.067 0.000 1.182 204 A CA 2.249 54.253 52.037 -0.055 0.000 0.633 204 A CB -1.082 17.903 19.000 -0.025 0.000 0.819 204 A HN 0.614 nan 8.150 nan 0.000 0.448 205 A N -1.122 121.664 122.820 -0.057 0.000 1.878 205 A HA 0.181 4.501 4.320 -0.000 0.000 0.213 205 A C 2.174 179.684 177.584 -0.123 0.000 1.192 205 A CA 1.268 53.266 52.037 -0.065 0.000 0.619 205 A CB -0.836 18.152 19.000 -0.020 0.000 0.837 205 A HN 0.380 nan 8.150 nan 0.000 0.446 206 V N 0.423 120.241 119.914 -0.159 0.000 2.392 206 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 206 V C 2.038 177.972 176.094 -0.267 0.000 1.059 206 V CA 2.315 64.461 62.300 -0.256 0.000 1.051 206 V CB -0.607 31.054 31.823 -0.270 0.000 0.658 206 V HN 0.519 nan 8.190 nan 0.000 0.455 207 K N -0.188 120.057 120.400 -0.259 0.000 2.387 207 K HA 0.369 4.689 4.320 -0.000 0.000 0.198 207 K C 0.688 177.204 176.600 -0.139 0.000 1.022 207 K CA 0.136 56.290 56.287 -0.221 0.000 1.128 207 K CB 0.432 32.778 32.500 -0.256 0.000 0.853 207 K HN 0.438 nan 8.250 nan 0.000 0.523 208 A N 1.534 124.284 122.820 -0.117 0.000 2.462 208 A HA 0.042 4.362 4.320 -0.000 0.000 0.243 208 A C 0.696 178.240 177.584 -0.066 0.000 1.076 208 A CA -0.007 51.982 52.037 -0.079 0.000 0.773 208 A CB 0.396 19.356 19.000 -0.067 0.000 1.010 208 A HN 0.207 nan 8.150 nan 0.000 0.493 209 K N 0.280 120.651 120.400 -0.048 0.000 2.148 209 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 209 K C -0.091 176.495 176.600 -0.023 0.000 1.050 209 K CA 1.324 57.589 56.287 -0.036 0.000 0.942 209 K CB 0.208 32.691 32.500 -0.028 0.000 0.724 209 K HN 0.701 nan 8.250 nan 0.000 0.446 210 D N -0.252 120.139 120.400 -0.015 0.000 2.412 210 D HA 0.165 4.805 4.640 -0.000 0.000 0.276 210 D C -2.272 174.036 176.300 0.013 0.000 1.196 210 D CA -2.412 51.596 54.000 0.012 0.000 0.905 210 D CB 1.297 42.113 40.800 0.026 0.000 1.081 210 D HN -0.223 nan 8.370 nan 0.000 0.502 211 P HA -0.221 nan 4.420 nan 0.000 0.215 211 P C 1.244 178.559 177.300 0.026 0.000 1.163 211 P CA 1.144 64.242 63.100 -0.003 0.000 0.894 211 P CB 0.005 31.698 31.700 -0.012 0.000 0.791 212 Y N 0.517 120.801 120.300 -0.027 0.000 2.097 212 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 212 Y C 2.370 178.262 175.900 -0.013 0.000 1.152 212 Y CA 1.965 60.056 58.100 -0.016 0.000 1.136 212 Y CB -1.174 37.279 38.460 -0.013 0.000 0.975 212 Y HN -0.118 nan 8.280 nan 0.000 0.498 213 A N 0.121 122.895 122.820 -0.077 0.000 1.902 213 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 213 A C 2.193 179.676 177.584 -0.168 0.000 1.181 213 A CA 2.130 54.074 52.037 -0.155 0.000 0.623 213 A CB -0.773 18.227 19.000 -0.001 0.000 0.818 213 A HN 0.435 nan 8.150 nan 0.000 0.443 214 K N 0.264 120.602 120.400 -0.103 0.000 2.026 214 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 214 K C 1.601 178.137 176.600 -0.107 0.000 1.048 214 K CA 1.664 57.900 56.287 -0.086 0.000 0.929 214 K CB -0.587 31.877 32.500 -0.061 0.000 0.713 214 K HN 0.518 nan 8.250 nan 0.000 0.439 215 I N -0.168 120.325 120.570 -0.128 0.000 2.286 215 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 215 I C 2.018 178.039 176.117 -0.161 0.000 1.115 215 I CA 0.763 61.993 61.300 -0.116 0.000 1.392 215 I CB -0.181 37.767 38.000 -0.086 0.000 1.065 215 I HN -0.057 nan 8.210 nan 0.000 0.418 216 V N 0.791 120.535 119.914 -0.283 0.000 2.295 216 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 216 V C 2.543 178.546 176.094 -0.151 0.000 1.049 216 V CA 2.138 64.275 62.300 -0.271 0.000 1.024 216 V CB -0.597 30.973 31.823 -0.422 0.000 0.648 216 V HN 0.506 nan 8.190 nan 0.000 0.447 217 E N 0.036 120.157 120.200 -0.131 0.000 2.058 217 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 217 E C 2.222 178.788 176.600 -0.057 0.000 0.997 217 E CA 1.711 58.064 56.400 -0.078 0.000 0.801 217 E CB -0.152 29.510 29.700 -0.064 0.000 0.746 217 E HN 0.580 nan 8.360 nan 0.000 0.450 218 L N 0.146 121.335 121.223 -0.057 0.000 2.093 218 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 218 L C 2.592 179.444 176.870 -0.031 0.000 1.085 218 L CA 1.139 55.958 54.840 -0.035 0.000 0.755 218 L CB -0.304 41.738 42.059 -0.028 0.000 0.904 218 L HN 0.182 nan 8.230 nan 0.000 0.435 219 A N -0.699 122.095 122.820 -0.044 0.000 2.123 219 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 219 A C 2.288 179.853 177.584 -0.031 0.000 1.152 219 A CA 0.676 52.693 52.037 -0.035 0.000 0.728 219 A CB -0.226 18.749 19.000 -0.041 0.000 0.814 219 A HN 0.238 nan 8.150 nan 0.000 0.464 220 K N 0.212 120.588 120.400 -0.039 0.000 2.059 220 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 220 K C -1.061 175.529 176.600 -0.017 0.000 1.050 220 K CA 1.998 58.267 56.287 -0.030 0.000 0.927 220 K CB -0.781 31.698 32.500 -0.035 0.000 0.714 220 K HN 0.316 nan 8.250 nan 0.000 0.447 221 P HA -0.156 nan 4.420 nan 0.000 0.221 221 P C 0.856 178.154 177.300 -0.003 0.000 1.145 221 P CA 0.959 64.055 63.100 -0.007 0.000 0.795 221 P CB 0.069 31.767 31.700 -0.004 0.000 0.775 222 L N -0.828 120.392 121.223 -0.005 0.000 2.217 222 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 222 L C 2.042 178.912 176.870 -0.001 0.000 1.107 222 L CA 2.087 56.927 54.840 -0.001 0.000 0.783 222 L CB -1.276 40.781 42.059 -0.003 0.000 0.919 222 L HN 0.170 nan 8.230 nan 0.000 0.442 223 S N -1.766 113.931 115.700 -0.004 0.000 2.575 223 S HA 0.021 4.491 4.470 -0.000 0.000 0.215 223 S C 1.284 175.883 174.600 -0.001 0.000 0.966 223 S CA -0.058 58.141 58.200 -0.002 0.000 0.911 223 S CB 0.173 63.371 63.200 -0.003 0.000 0.780 223 S HN 0.454 nan 8.310 nan 0.000 0.514 224 E N 0.239 120.438 120.200 -0.001 0.000 2.290 224 E HA 0.306 4.656 4.350 -0.000 0.000 0.197 224 E C 0.298 176.899 176.600 0.002 0.000 0.948 224 E CA 0.079 56.479 56.400 -0.000 0.000 0.895 224 E CB 0.341 30.040 29.700 -0.002 0.000 0.865 224 E HN 0.427 nan 8.360 nan 0.000 0.486 225 L N 1.331 122.556 121.223 0.003 0.000 2.504 225 L HA 0.572 4.912 4.340 -0.000 0.000 0.249 225 L C -0.380 176.494 176.870 0.006 0.000 1.120 225 L CA -0.130 54.713 54.840 0.005 0.000 0.997 225 L CB 0.014 42.076 42.059 0.006 0.000 1.349 225 L HN 0.018 nan 8.230 nan 0.000 0.439 226 R N 0.000 120.503 120.500 0.006 0.000 2.786 226 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 226 R CA 0.000 nan 56.100 nan 0.000 0.921 226 R CB 0.000 nan 30.300 nan 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535